----------------------------------------------------------------------- Psi4: An Open-Source Ab Initio Electronic Structure Package Psi4 1.3.2 release Git: Rev {HEAD} ecbda83 R. M. Parrish, L. A. Burns, D. G. A. Smith, A. C. Simmonett, A. E. DePrince III, E. G. Hohenstein, U. Bozkaya, A. Yu. Sokolov, R. Di Remigio, R. M. Richard, J. F. Gonthier, A. M. James, H. R. McAlexander, A. Kumar, M. Saitow, X. Wang, B. P. Pritchard, P. Verma, H. F. Schaefer III, K. Patkowski, R. A. King, E. F. Valeev, F. A. Evangelista, J. M. Turney, T. D. Crawford, and C. D. Sherrill, J. Chem. Theory Comput. 13(7) pp 3185--3197 (2017). (doi: 10.1021/acs.jctc.7b00174) Additional Contributions by P. Kraus, H. Kruse, M. H. Lechner, M. C. Schieber, R. A. Shaw, A. Alenaizan, R. Galvelis, Z. L. Glick, S. Lehtola, and J. P. Misiewicz ----------------------------------------------------------------------- Psi4 started on: Saturday, 18 April 2020 12:54PM Process ID: 20298 Host: VM_32_11_centos PSIDATADIR: /root/psi4conda/share/psi4 Memory: 500.0 MiB Threads: 28 ==> Input File <== -------------------------------------------------------------------------- memory 200 GB molecule mol { 0 1 O -1.45238200 -0.34044300 -1.00086300 C -1.27751100 0.27393400 -2.33423100 H -0.72230900 -0.44766500 -2.94409300 C -2.54008800 0.71540400 -3.08338000 H -3.19494500 -0.15344200 -3.22412100 H -2.26580800 1.09142000 -4.07844900 H -3.08583600 1.49453100 -2.55051200 C -0.39252400 1.35832800 -1.84321400 H 0.65198100 1.48314800 -2.13847200 H -0.86462300 2.06769500 -1.15832100 O -0.85051700 0.75063200 1.50886900 N -4.13062000 -0.19579700 -0.30592400 N -2.48874500 -1.49535900 1.27664200 C -5.07506100 0.62525100 -0.67820400 H -5.99224600 0.21211600 -1.10298900 C -1.82645300 -1.88984700 2.32848600 H -2.01128000 -2.89991400 2.70727000 C -5.00617300 2.06455400 -0.59542900 C -6.17613300 2.82567400 -0.87847300 C -3.77518400 2.74061000 -0.28030300 C -6.15912500 4.21844300 -0.84686300 H -7.09974300 2.29796800 -1.11506800 C -3.77819000 4.16545700 -0.26182700 C -4.94272800 4.88384600 -0.53511700 H -7.05972600 4.78944800 -1.05343900 H -2.84847800 4.66711700 -0.00944800 H -4.91873000 5.97126400 -0.50290900 C -0.91158900 -1.08756400 3.11325800 C -0.44445000 -1.61151600 4.34969900 C -0.51254000 0.22774300 2.70778100 C 0.38280200 -0.86277100 5.19000900 H -0.76052500 -2.61029400 4.64918300 C 0.32892000 0.97716300 3.57328500 C 0.76104200 0.44457200 4.79263800 H 0.71426300 -1.26582700 6.14266900 H 0.59445900 1.98629200 3.27007500 H 1.38331500 1.04875200 5.44987700 O -2.62137100 2.09607300 -0.06372800 H -3.44376400 -1.82950500 -1.35636000 C -4.15368200 -1.65847700 -0.53533500 C -5.52073500 -2.29139400 -0.88902300 C -3.56845600 -2.35280700 0.71147600 C -5.49941600 -3.83354400 -0.64170300 H -5.76333800 -2.08228900 -1.93959700 H -6.31186800 -1.83886900 -0.27502100 C -3.12223100 -3.79393300 0.33810200 H -4.36124400 -2.39299600 1.47346800 C -4.06922300 -4.41738400 -0.73241000 H -6.15592000 -4.33095900 -1.36688400 H -5.91252900 -4.05402400 0.35267500 H -2.09527700 -3.75912300 -0.04826900 H -3.11322800 -4.42361100 1.23748100 H -3.66706200 -4.23495800 -1.73847500 H -4.10152000 -5.50704300 -0.60526900 Co -2.52094600 0.31062300 0.58823500 Cl -3.75914700 0.87120500 2.45864800 -- 0 1 H 0.45586600 0.65934000 0.54875500 O 0.91917400 0.18638200 -0.22276200 H 0.23075100 -0.47254800 -0.53072700 C 3.71800800 5.26975500 -1.81689400 C 4.37050400 5.41754800 -0.56205200 C 3.12727300 4.06121600 -2.18314900 H 3.68377500 6.11135300 -2.50603800 C 4.41471200 4.32835900 0.30433900 H 4.82917400 6.36371900 -0.28975300 C 3.15852900 2.93219900 -1.30906700 H 2.64138800 3.93741200 -3.14674800 C 3.82490300 3.07772300 -0.04313600 H 4.91349500 4.42038600 1.26895900 O 2.53906200 1.81422000 -1.68608600 C 3.89528000 1.99679200 0.90605100 Co 2.78793300 0.07738300 -0.93387100 N 3.49750400 0.76580400 0.70971000 H 4.32981200 2.25154000 1.87458600 N 3.04613100 -1.67295600 -0.18028200 Cl 4.90186600 -0.07682300 -1.79467200 C 3.56018700 -0.27367300 1.77286000 C 2.81274900 -2.80833200 -0.78719600 C 3.81980400 -1.63208900 1.09184200 H 2.55867000 -0.31181000 2.22640300 C 4.61332500 -0.03166500 2.88690500 H 3.09460400 -3.73171600 -0.27533900 C 2.24258800 -2.98068100 -2.09891400 C 3.52288600 -2.79325700 2.08103800 H 4.87835000 -1.65444300 0.79568400 C 5.01026700 -1.36082000 3.59777500 H 4.20985900 0.67576500 3.62331700 H 5.51115500 0.42482800 2.44882800 C 2.07773500 -4.30615700 -2.59842500 C 1.86922600 -1.85820600 -2.91971900 C 3.86568700 -2.39725100 3.54796700 H 2.46039700 -3.06605600 2.01438800 H 4.10631800 -3.67810800 1.79387500 H 5.28740800 -1.15115900 4.63893900 H 5.90264100 -1.78696800 3.11787700 C 1.56206900 -4.54729600 -3.86940500 H 2.37444500 -5.14187100 -1.96470300 C 1.35142800 -2.13054500 -4.22573500 O 1.95235200 -0.59169100 -2.52295900 H 2.97727900 -1.97804000 4.03871900 H 4.14333100 -3.29545200 4.11501300 C 1.20290000 -3.43822000 -4.68444700 H 1.44940400 -5.56174900 -4.24092200 H 1.10728400 -1.27840900 -4.85415900 H 0.81726300 -3.61197700 -5.68729400 symmetry c1 no_reorient no_com } basis mybasis { assign C jun-cc-pVDZ assign Cl jun-cc-pVDZ assign H jun-cc-pVDZ assign O jun-cc-pVDZ assign N jun-cc-pVDZ assign Co lanl2dz } set { scf_type DF freeze_core True guess sad } energy('fisapt0') -------------------------------------------------------------------------- Memory set to 186.265 GiB by Python driver. *** tstart() called on VM_32_11_centos *** at Sat Apr 18 12:54:54 2020 => Loading Basis Set <= Name: MYBASIS Role: ORBITAL Keyword: BASIS atoms 1, 11, 38, 58, 70, 99 entry O line 232 file /root/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs atoms 2, 4, 8, 14, 16, 18-21, 23-24, 28-31, 33-34, 40-43, 46, 48, 60-62, 64, 66, 68, 71, 77-79, 81, 83-84, 86, 89-91, 96, 98, 102 entry C line 164 file /root/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs atoms 3, 5-7, 9-10, 15, 17, 22, 25-27, 32, 35-37, 39, 44-45, 47, 49-54, 57, 59, 63, 65, 67, 69, 74, 80, 82, 85, 87-88, 92-95, 97, 100-101, 103-105 entry H line 36 file /root/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs atoms 12-13, 73, 75 entry N line 198 file /root/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs atoms 55, 72 entry CO line 508 (ECP: line 1895) file /root/psi4conda/share/psi4/basis/lanl2dz.gbs atoms 56, 76 entry CL line 728 file /root/psi4conda/share/psi4/basis/jun-cc-pvdz.gbs !!! WARNING: ECP capability is in beta. Please check occupations closely. !!! --------------------------------------------------------- SCF by Justin Turney, Rob Parrish, Andy Simmonett and Daniel G. A. Smith RHF Reference 28 Threads, 190734 MiB Core --------------------------------------------------------- ==> Geometry <== Molecular point group: c1 Full point group: C1 Geometry (in Angstrom), charge = 0, multiplicity = 1: Center X Y Z Mass ------------ ----------------- ----------------- ----------------- ----------------- O -1.452382000000 -0.340443000000 -1.000863000000 15.994914619570 C -1.277511000000 0.273934000000 -2.334231000000 12.000000000000 H -0.722309000000 -0.447665000000 -2.944093000000 1.007825032230 C -2.540088000000 0.715404000000 -3.083380000000 12.000000000000 H -3.194945000000 -0.153442000000 -3.224121000000 1.007825032230 H -2.265808000000 1.091420000000 -4.078449000000 1.007825032230 H -3.085836000000 1.494531000000 -2.550512000000 1.007825032230 C -0.392524000000 1.358328000000 -1.843214000000 12.000000000000 H 0.651981000000 1.483148000000 -2.138472000000 1.007825032230 H -0.864623000000 2.067695000000 -1.158321000000 1.007825032230 O -0.850517000000 0.750632000000 1.508869000000 15.994914619570 N -4.130620000000 -0.195797000000 -0.305924000000 14.003074004430 N -2.488745000000 -1.495359000000 1.276642000000 14.003074004430 C -5.075061000000 0.625251000000 -0.678204000000 12.000000000000 H -5.992246000000 0.212116000000 -1.102989000000 1.007825032230 C -1.826453000000 -1.889847000000 2.328486000000 12.000000000000 H -2.011280000000 -2.899914000000 2.707270000000 1.007825032230 C -5.006173000000 2.064554000000 -0.595429000000 12.000000000000 C -6.176133000000 2.825674000000 -0.878473000000 12.000000000000 C -3.775184000000 2.740610000000 -0.280303000000 12.000000000000 C -6.159125000000 4.218443000000 -0.846863000000 12.000000000000 H -7.099743000000 2.297968000000 -1.115068000000 1.007825032230 C -3.778190000000 4.165457000000 -0.261827000000 12.000000000000 C -4.942728000000 4.883846000000 -0.535117000000 12.000000000000 H -7.059726000000 4.789448000000 -1.053439000000 1.007825032230 H -2.848478000000 4.667117000000 -0.009448000000 1.007825032230 H -4.918730000000 5.971264000000 -0.502909000000 1.007825032230 C -0.911589000000 -1.087564000000 3.113258000000 12.000000000000 C -0.444450000000 -1.611516000000 4.349699000000 12.000000000000 C -0.512540000000 0.227743000000 2.707781000000 12.000000000000 C 0.382802000000 -0.862771000000 5.190009000000 12.000000000000 H -0.760525000000 -2.610294000000 4.649183000000 1.007825032230 C 0.328920000000 0.977163000000 3.573285000000 12.000000000000 C 0.761042000000 0.444572000000 4.792638000000 12.000000000000 H 0.714263000000 -1.265827000000 6.142669000000 1.007825032230 H 0.594459000000 1.986292000000 3.270075000000 1.007825032230 H 1.383315000000 1.048752000000 5.449877000000 1.007825032230 O -2.621371000000 2.096073000000 -0.063728000000 15.994914619570 H -3.443764000000 -1.829505000000 -1.356360000000 1.007825032230 C -4.153682000000 -1.658477000000 -0.535335000000 12.000000000000 C -5.520735000000 -2.291394000000 -0.889023000000 12.000000000000 C -3.568456000000 -2.352807000000 0.711476000000 12.000000000000 C -5.499416000000 -3.833544000000 -0.641703000000 12.000000000000 H -5.763338000000 -2.082289000000 -1.939597000000 1.007825032230 H -6.311868000000 -1.838869000000 -0.275021000000 1.007825032230 C -3.122231000000 -3.793933000000 0.338102000000 12.000000000000 H -4.361244000000 -2.392996000000 1.473468000000 1.007825032230 C -4.069223000000 -4.417384000000 -0.732410000000 12.000000000000 H -6.155920000000 -4.330959000000 -1.366884000000 1.007825032230 H -5.912529000000 -4.054024000000 0.352675000000 1.007825032230 H -2.095277000000 -3.759123000000 -0.048269000000 1.007825032230 H -3.113228000000 -4.423611000000 1.237481000000 1.007825032230 H -3.667062000000 -4.234958000000 -1.738475000000 1.007825032230 H -4.101520000000 -5.507043000000 -0.605269000000 1.007825032230 CO -2.520946000000 0.310623000000 0.588235000000 58.933194290000 CL -3.759147000000 0.871205000000 2.458648000000 34.968852682000 H 0.455866000000 0.659340000000 0.548755000000 1.007825032230 O 0.919174000000 0.186382000000 -0.222762000000 15.994914619570 H 0.230751000000 -0.472548000000 -0.530727000000 1.007825032230 C 3.718008000000 5.269755000000 -1.816894000000 12.000000000000 C 4.370504000000 5.417548000000 -0.562052000000 12.000000000000 C 3.127273000000 4.061216000000 -2.183149000000 12.000000000000 H 3.683775000000 6.111353000000 -2.506038000000 1.007825032230 C 4.414712000000 4.328359000000 0.304339000000 12.000000000000 H 4.829174000000 6.363719000000 -0.289753000000 1.007825032230 C 3.158529000000 2.932199000000 -1.309067000000 12.000000000000 H 2.641388000000 3.937412000000 -3.146748000000 1.007825032230 C 3.824903000000 3.077723000000 -0.043136000000 12.000000000000 H 4.913495000000 4.420386000000 1.268959000000 1.007825032230 O 2.539062000000 1.814220000000 -1.686086000000 15.994914619570 C 3.895280000000 1.996792000000 0.906051000000 12.000000000000 CO 2.787933000000 0.077383000000 -0.933871000000 58.933194290000 N 3.497504000000 0.765804000000 0.709710000000 14.003074004430 H 4.329812000000 2.251540000000 1.874586000000 1.007825032230 N 3.046131000000 -1.672956000000 -0.180282000000 14.003074004430 CL 4.901866000000 -0.076823000000 -1.794672000000 34.968852682000 C 3.560187000000 -0.273673000000 1.772860000000 12.000000000000 C 2.812749000000 -2.808332000000 -0.787196000000 12.000000000000 C 3.819804000000 -1.632089000000 1.091842000000 12.000000000000 H 2.558670000000 -0.311810000000 2.226403000000 1.007825032230 C 4.613325000000 -0.031665000000 2.886905000000 12.000000000000 H 3.094604000000 -3.731716000000 -0.275339000000 1.007825032230 C 2.242588000000 -2.980681000000 -2.098914000000 12.000000000000 C 3.522886000000 -2.793257000000 2.081038000000 12.000000000000 H 4.878350000000 -1.654443000000 0.795684000000 1.007825032230 C 5.010267000000 -1.360820000000 3.597775000000 12.000000000000 H 4.209859000000 0.675765000000 3.623317000000 1.007825032230 H 5.511155000000 0.424828000000 2.448828000000 1.007825032230 C 2.077735000000 -4.306157000000 -2.598425000000 12.000000000000 C 1.869226000000 -1.858206000000 -2.919719000000 12.000000000000 C 3.865687000000 -2.397251000000 3.547967000000 12.000000000000 H 2.460397000000 -3.066056000000 2.014388000000 1.007825032230 H 4.106318000000 -3.678108000000 1.793875000000 1.007825032230 H 5.287408000000 -1.151159000000 4.638939000000 1.007825032230 H 5.902641000000 -1.786968000000 3.117877000000 1.007825032230 C 1.562069000000 -4.547296000000 -3.869405000000 12.000000000000 H 2.374445000000 -5.141871000000 -1.964703000000 1.007825032230 C 1.351428000000 -2.130545000000 -4.225735000000 12.000000000000 O 1.952352000000 -0.591691000000 -2.522959000000 15.994914619570 H 2.977279000000 -1.978040000000 4.038719000000 1.007825032230 H 4.143331000000 -3.295452000000 4.115013000000 1.007825032230 C 1.202900000000 -3.438220000000 -4.684447000000 12.000000000000 H 1.449404000000 -5.561749000000 -4.240922000000 1.007825032230 H 1.107284000000 -1.278409000000 -4.854159000000 1.007825032230 H 0.817263000000 -3.611977000000 -5.687294000000 1.007825032230 Running in c1 symmetry. Rotational constants: A = 0.00184 B = 0.00117 C = 0.00109 [cm^-1] Rotational constants: A = 55.14857 B = 35.07087 C = 32.74292 [MHz] Nuclear repulsion = 10476.293601375298749 Charge = 0 Multiplicity = 1 Electrons = 450 Nalpha = 225 Nbeta = 225 ==> Algorithm <== SCF Algorithm Type is DF. DIIS enabled. MOM disabled. Fractional occupation disabled. Guess Type is SAD. Energy threshold = 1.00e-08 Density threshold = 1.00e-08 Integral threshold = 0.00e+00 ==> Primary Basis <== Basis Set: MYBASIS Blend: JUN-CC-PVDZ + LANL2DZ Number of shells: 604 Number of basis function: 1282 Number of Cartesian functions: 1341 Spherical Harmonics?: true Max angular momentum: 2 Core potential: MYBASIS Number of shells: 6 Number of ECP primitives: 22 Number of ECP core electrons: 20 Max angular momentum: 2 => Loading Basis Set <= Name: (MYBASIS AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 11, 38, 58, 70, 99 entry O line 258 file /root/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 2, 4, 8, 14, 16, 18-21, 23-24, 28-31, 33-34, 40-43, 46, 48, 60-62, 64, 66, 68, 71, 77-79, 81, 83-84, 86, 89-91, 96, 98, 102 entry C line 146 file /root/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 3, 5-7, 9-10, 15, 17, 22, 25-27, 32, 35-37, 39, 44-45, 47, 49-54, 57, 59, 63, 65, 67, 69, 74, 80, 82, 85, 87-88, 92-95, 97, 100-101, 103-105 entry H line 70 file /root/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 12-13, 73, 75 entry N line 202 file /root/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 55, 72 entry CO line 2109 file /root/psi4conda/share/psi4/basis/def2-qzvpp-jkfit.gbs atoms 56, 76 entry CL line 746 file /root/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs ==> Pre-Iterations <== ------------------------------------------------------- Irrep Nso Nmo Nalpha Nbeta Ndocc Nsocc ------------------------------------------------------- A 1282 1282 0 0 0 0 ------------------------------------------------------- Total 1282 1282 225 225 225 0 ------------------------------------------------------- ==> Integral Setup <== DFHelper Memory: AOs need 51.201 GiB; user supplied 139.698 GiB. Using in-core AOs. ==> MemDFJK: Density-Fitted J/K Matrices <== J tasked: Yes K tasked: Yes wK tasked: No OpenMP threads: 28 Memory [MiB]: 143051 Algorithm: Disk Schwarz Cutoff: 1E-12 Mask sparsity (%): 32.4870 Fitting Condition: 1E-10 => Auxiliary Basis Set <= Basis Set: (MYBASIS AUX) Blend: DEF2-QZVPP-JKFIT + JUN-CC-PVDZ-JKFIT Number of shells: 2057 Number of basis function: 6061 Number of Cartesian functions: 7057 Spherical Harmonics?: true Max angular momentum: 6 Minimum eigenvalue in the overlap matrix is 1.7768530682E-06. Using Symmetric Orthogonalization. SCF Guess: Superposition of Atomic Densities via on-the-fly atomic UHF. ==> Iterations <== Total Energy Delta E RMS |[F,P]| @DF-RHF iter SAD: -3527.11739912512576 -3.52712e+03 0.00000e+00 @DF-RHF iter 1: -5547.12768393544957 -2.02001e+03 7.07591e-03 DIIS @DF-RHF iter 2: -4967.43160477487254 5.79696e+02 2.19636e-02 DIIS @DF-RHF iter 3: -5564.72707752716451 -5.97295e+02 5.73657e-03 DIIS @DF-RHF iter 4: -5538.21169070979795 2.65154e+01 6.97109e-03 DIIS @DF-RHF iter 5: -5534.70075723375521 3.51093e+00 6.49906e-03 DIIS @DF-RHF iter 6: -5570.20079478607386 -3.55000e+01 4.36218e-03 DIIS @DF-RHF iter 7: -5580.42874419831332 -1.02279e+01 3.85945e-03 DIIS @DF-RHF iter 8: -5581.30607502897237 -8.77331e-01 4.12808e-03 DIIS @DF-RHF iter 9: -5589.73336565673890 -8.42729e+00 3.06020e-03 DIIS @DF-RHF iter 10: -5594.27248166274876 -4.53912e+00 2.43239e-03 DIIS @DF-RHF iter 11: -5597.97751823888757 -3.70504e+00 1.71580e-03 DIIS @DF-RHF iter 12: -5598.40648601107478 -4.28968e-01 1.87763e-03 DIIS @DF-RHF iter 13: -5600.31188693897457 -1.90540e+00 1.45988e-03 DIIS @DF-RHF iter 14: -5600.57248220230031 -2.60595e-01 1.35414e-03 DIIS @DF-RHF iter 15: -5601.00418230741434 -4.31700e-01 1.11138e-03 DIIS @DF-RHF iter 16: -5601.46279816365131 -4.58616e-01 7.52290e-04 DIIS @DF-RHF iter 17: -5601.79384874553944 -3.31051e-01 3.97777e-04 DIIS @DF-RHF iter 18: -5601.94021959789188 -1.46371e-01 1.30867e-04 DIIS @DF-RHF iter 19: -5601.95999727948947 -1.97777e-02 8.41171e-05 DIIS @DF-RHF iter 20: -5601.96962387975509 -9.62660e-03 4.04107e-05 DIIS @DF-RHF iter 21: -5601.97651832196516 -6.89444e-03 2.99592e-05 DIIS @DF-RHF iter 22: -5601.97936388548260 -2.84556e-03 2.13100e-05 DIIS @DF-RHF iter 23: -5601.98315741742772 -3.79353e-03 1.80885e-05 DIIS @DF-RHF iter 24: -5601.98683042509856 -3.67301e-03 1.53956e-05 DIIS @DF-RHF iter 25: -5601.99026247707116 -3.43205e-03 1.25356e-05 DIIS @DF-RHF iter 26: -5601.99334522506433 -3.08275e-03 9.44900e-06 DIIS @DF-RHF iter 27: -5601.99525321846522 -1.90799e-03 7.75766e-06 DIIS @DF-RHF iter 28: -5601.99649827072790 -1.24505e-03 5.72549e-06 DIIS @DF-RHF iter 29: -5601.99711374670824 -6.15476e-04 4.34440e-06 DIIS @DF-RHF iter 30: -5601.99747803188802 -3.64285e-04 3.41529e-06 DIIS @DF-RHF iter 31: -5601.99767168350991 -1.93652e-04 2.66601e-06 DIIS @DF-RHF iter 32: -5601.99781734095905 -1.45657e-04 2.01635e-06 DIIS @DF-RHF iter 33: -5601.99789494528522 -7.76043e-05 1.62161e-06 DIIS @DF-RHF iter 34: -5601.99793239434075 -3.74491e-05 1.47502e-06 DIIS @DF-RHF iter 35: -5601.99796461729602 -3.22230e-05 1.20574e-06 DIIS @DF-RHF iter 36: -5601.99798940625806 -2.47890e-05 1.08481e-06 DIIS @DF-RHF iter 37: -5601.99800896661782 -1.95604e-05 1.01027e-06 DIIS @DF-RHF iter 38: -5601.99803042609346 -2.14595e-05 8.83968e-07 DIIS @DF-RHF iter 39: -5601.99805686536911 -2.64393e-05 7.83149e-07 DIIS @DF-RHF iter 40: -5601.99807715820771 -2.02928e-05 6.58184e-07 DIIS @DF-RHF iter 41: -5601.99809620880751 -1.90506e-05 5.59165e-07 DIIS @DF-RHF iter 42: -5601.99810695935594 -1.07505e-05 4.69457e-07 DIIS @DF-RHF iter 43: -5601.99811301150839 -6.05215e-06 4.17050e-07 DIIS @DF-RHF iter 44: -5601.99811883313396 -5.82163e-06 3.64012e-07 DIIS @DF-RHF iter 45: -5601.99812278618174 -3.95305e-06 3.23821e-07 DIIS @DF-RHF iter 46: -5601.99812529810970 -2.51193e-06 3.02747e-07 DIIS @DF-RHF iter 47: -5601.99812763117643 -2.33307e-06 2.83657e-07 DIIS @DF-RHF iter 48: -5601.99813008331330 -2.45214e-06 2.65910e-07 DIIS @DF-RHF iter 49: -5601.99813230284599 -2.21953e-06 2.45289e-07 DIIS @DF-RHF iter 50: -5601.99813543814525 -3.13530e-06 2.20765e-07 DIIS @DF-RHF iter 51: -5601.99813798156538 -2.54342e-06 1.94952e-07 DIIS @DF-RHF iter 52: -5601.99814028473520 -2.30317e-06 1.68463e-07 DIIS @DF-RHF iter 53: -5601.99814190361667 -1.61888e-06 1.43609e-07 DIIS @DF-RHF iter 54: -5601.99814295224041 -1.04862e-06 1.19961e-07 DIIS @DF-RHF iter 55: -5601.99814330277331 -3.50533e-07 1.07408e-07 DIIS @DF-RHF iter 56: -5601.99814403693199 -7.34159e-07 8.66975e-08 DIIS @DF-RHF iter 57: -5601.99814401912954 1.78024e-08 7.62087e-08 DIIS @DF-RHF iter 58: -5601.99814430648894 -2.87359e-07 6.45525e-08 DIIS @DF-RHF iter 59: -5601.99814438629437 -7.98054e-08 5.76768e-08 DIIS @DF-RHF iter 60: -5601.99814445388711 -6.75927e-08 4.81125e-08 DIIS @DF-RHF iter 61: -5601.99814437155328 8.23338e-08 3.96905e-08 DIIS @DF-RHF iter 62: -5601.99814450802296 -1.36470e-07 3.29800e-08 DIIS @DF-RHF iter 63: -5601.99814441273884 9.52841e-08 2.83320e-08 DIIS @DF-RHF iter 64: -5601.99814434533619 6.74027e-08 2.35107e-08 DIIS @DF-RHF iter 65: -5601.99814451407019 -1.68734e-07 1.95372e-08 DIIS @DF-RHF iter 66: -5601.99814458164656 -6.75764e-08 1.75053e-08 DIIS @DF-RHF iter 67: -5601.99814439864895 1.82998e-07 1.50267e-08 DIIS @DF-RHF iter 68: -5601.99814460483049 -2.06182e-07 1.28648e-08 DIIS @DF-RHF iter 69: -5601.99814448581128 1.19019e-07 1.06732e-08 DIIS @DF-RHF iter 70: -5601.99814463475741 -1.48946e-07 9.50232e-09 DIIS @DF-RHF iter 71: -5601.99814462031554 1.44419e-08 7.91942e-09 DIIS @DF-RHF iter 72: -5601.99814455256819 6.77474e-08 7.17134e-09 DIIS @DF-RHF iter 73: -5601.99814468755903 -1.34991e-07 6.17846e-09 DIIS @DF-RHF iter 74: -5601.99814459251593 9.50431e-08 5.55542e-09 DIIS @DF-RHF iter 75: -5601.99814456840249 2.41134e-08 4.94482e-09 DIIS @DF-RHF iter 76: -5601.99814453345607 3.49464e-08 4.39178e-09 DIIS @DF-RHF iter 77: -5601.99814458153742 -4.80813e-08 3.94354e-09 DIIS @DF-RHF iter 78: -5601.99814460432572 -2.27883e-08 3.64734e-09 DIIS @DF-RHF iter 79: -5601.99814452385635 8.04694e-08 3.21884e-09 DIIS @DF-RHF iter 80: -5601.99814453255567 -8.69932e-09 2.99476e-09 DIIS Energy and wave function converged. ==> Post-Iterations <== Orbital Energies [Eh] --------------------- Doubly Occupied: 1A -240.033957 2A -185.270976 3A -122.882644 4A -105.911902 5A -105.861717 6A -91.144433 7A -73.907585 8A -62.982434 9A -51.863606 10A -45.934944 11A -42.483572 12A -32.579228 13A -27.049905 14A -21.840760 15A -21.647103 16A -21.619950 17A -21.588485 18A -21.553459 19A -21.548085 20A -20.554838 21A -16.615078 22A -16.598240 23A -16.580869 24A -16.534141 25A -15.796206 26A -12.380506 27A -12.376028 28A -12.362881 29A -12.343912 30A -12.339323 31A -12.337594 32A -12.333840 33A -12.331306 34A -12.321737 35A -12.306937 36A -12.305095 37A -12.287565 38A -12.285075 39A -12.280611 40A -12.280225 41A -12.278625 42A -12.271216 43A -12.263250 44A -12.258692 45A -12.257891 46A -12.254770 47A -12.252556 48A -12.248438 49A -12.242127 50A -12.241063 51A -12.240323 52A -12.233784 53A -12.233608 54A -12.231425 55A -12.229247 56A -12.226127 57A -12.218411 58A -12.217459 59A -12.215384 60A -12.212534 61A -12.207591 62A -12.203837 63A -12.197326 64A -12.193769 65A -12.187984 66A -12.182038 67A -12.181290 68A -12.178158 69A -11.610247 70A -11.560652 71A -10.279774 72A -9.077409 73A -9.071359 74A -9.069083 75A -9.027910 76A -9.021745 77A -9.019342 78A -7.766887 79A -6.039109 80A -5.652487 81A -5.606870 82A -4.654569 83A -4.426650 84A -4.154612 85A -4.150812 86A -4.149551 87A -4.105944 88A -4.105398 89A -4.103422 90A -3.642906 91A -2.466319 92A -2.388359 93A -2.352332 94A -2.344055 95A -2.338821 96A -2.306478 97A -2.290869 98A -2.231600 99A -2.227822 100A -2.221491 101A -2.196585 102A -2.166883 103A -2.161219 104A -2.129158 105A -2.111130 106A -2.082555 107A -2.070224 108A -2.068380 109A -2.054907 110A -2.038559 111A -2.009808 112A -2.003042 113A -1.990597 114A -1.976535 115A -1.969094 116A -1.958281 117A -1.952001 118A -1.940647 119A -1.939463 120A -1.930793 121A -1.928624 122A -1.926402 123A -1.919773 124A -1.909218 125A -1.864182 126A -1.846106 127A -1.829807 128A -1.821998 129A -1.818170 130A -1.806758 131A -1.791652 132A -1.784528 133A -1.775083 134A -1.771316 135A -1.763515 136A -1.756748 137A -1.751034 138A -1.740775 139A -1.734723 140A -1.729126 141A -1.724937 142A -1.722914 143A -1.719954 144A -1.705496 145A -1.693209 146A -1.689589 147A -1.684271 148A -1.680715 149A -1.677752 150A -1.677489 151A -1.662318 152A -1.659552 153A -1.656867 154A -1.645641 155A -1.638512 156A -1.637469 157A -1.634804 158A -1.626750 159A -1.623719 160A -1.609842 161A -1.605280 162A -1.602699 163A -1.596468 164A -1.594004 165A -1.588320 166A -1.586027 167A -1.576861 168A -1.571307 169A -1.564280 170A -1.563094 171A -1.557428 172A -1.550747 173A -1.536449 174A -1.526157 175A -1.520517 176A -1.520007 177A -1.507272 178A -1.506458 179A -1.504112 180A -1.501038 181A -1.497748 182A -1.494773 183A -1.493971 184A -1.490671 185A -1.488659 186A -1.483159 187A -1.481250 188A -1.476598 189A -1.473364 190A -1.466116 191A -1.464339 192A -1.463412 193A -1.457023 194A -1.456059 195A -1.451736 196A -1.450561 197A -1.448393 198A -1.439161 199A -1.438325 200A -1.433230 201A -1.431642 202A -1.422431 203A -1.418575 204A -1.417427 205A -1.408975 206A -1.406100 207A -1.401101 208A -1.398361 209A -1.389355 210A -1.381178 211A -1.380245 212A -1.379330 213A -1.374068 214A -1.373558 215A -1.368741 216A -1.351052 217A -1.349551 218A -1.347623 219A -1.346012 220A -1.341749 221A -1.341586 222A -1.338886 223A -1.329445 224A -1.319991 225A -1.310086 Virtual: 226A -1.141685 227A -1.130235 228A -1.113380 229A -1.108303 230A -1.077746 231A -1.063126 232A -1.061985 233A -1.039835 234A -1.034509 235A -1.028365 236A -1.018872 237A -0.996809 238A -0.985775 239A -0.981308 240A -0.951977 241A -0.945502 242A -0.932960 243A -0.909638 244A -0.906815 245A -0.889284 246A -0.883396 247A -0.875046 248A -0.865255 249A -0.861490 250A -0.843798 251A -0.837181 252A -0.809714 253A -0.798002 254A -0.786615 255A -0.772171 256A -0.755282 257A -0.729475 258A -0.725527 259A -0.708688 260A -0.692007 261A -0.680799 262A -0.673320 263A -0.663710 264A -0.652596 265A -0.646243 266A -0.641819 267A -0.635528 268A -0.631339 269A -0.624308 270A -0.623894 271A -0.617461 272A -0.612533 273A -0.603180 274A -0.599095 275A -0.593219 276A -0.584889 277A -0.576182 278A -0.573274 279A -0.568486 280A -0.566222 281A -0.560385 282A -0.553012 283A -0.551619 284A -0.545952 285A 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0.049209 554A 0.050637 555A 0.051579 556A 0.054424 557A 0.054995 558A 0.055494 559A 0.058714 560A 0.060668 561A 0.063564 562A 0.064890 563A 0.065611 564A 0.068172 565A 0.071646 566A 0.073191 567A 0.074623 568A 0.075458 569A 0.079101 570A 0.080939 571A 0.081568 572A 0.083661 573A 0.087296 574A 0.089245 575A 0.090326 576A 0.090883 577A 0.093252 578A 0.094509 579A 0.095420 580A 0.098602 581A 0.100143 582A 0.101015 583A 0.103498 584A 0.105903 585A 0.106868 586A 0.109193 587A 0.112130 588A 0.114682 589A 0.117830 590A 0.120032 591A 0.121451 592A 0.123427 593A 0.124360 594A 0.125566 595A 0.127595 596A 0.129710 597A 0.132691 598A 0.134378 599A 0.135316 600A 0.137467 601A 0.138723 602A 0.142096 603A 0.145197 604A 0.146179 605A 0.149886 606A 0.152096 607A 0.152139 608A 0.156216 609A 0.158552 610A 0.161735 611A 0.164240 612A 0.168308 613A 0.168836 614A 0.170728 615A 0.172547 616A 0.173503 617A 0.174452 618A 0.175995 619A 0.178944 620A 0.181309 621A 0.185005 622A 0.186105 623A 0.189029 624A 0.189678 625A 0.190993 626A 0.192102 627A 0.194968 628A 0.197678 629A 0.199951 630A 0.202414 631A 0.203949 632A 0.205699 633A 0.206527 634A 0.208704 635A 0.210670 636A 0.212194 637A 0.214712 638A 0.215994 639A 0.217681 640A 0.218841 641A 0.222270 642A 0.225848 643A 0.229233 644A 0.229875 645A 0.233107 646A 0.234249 647A 0.235367 648A 0.237274 649A 0.238219 650A 0.241179 651A 0.242777 652A 0.244522 653A 0.248119 654A 0.249366 655A 0.254006 656A 0.254869 657A 0.255799 658A 0.259120 659A 0.261760 660A 0.262737 661A 0.263525 662A 0.264753 663A 0.266226 664A 0.268853 665A 0.271735 666A 0.273498 667A 0.276108 668A 0.280909 669A 0.283407 670A 0.284456 671A 0.286970 672A 0.288022 673A 0.292384 674A 0.292517 675A 0.294345 676A 0.297561 677A 0.300823 678A 0.302230 679A 0.303795 680A 0.306520 681A 0.306891 682A 0.308711 683A 0.309554 684A 0.313025 685A 0.314327 686A 0.316233 687A 0.318879 688A 0.320486 689A 0.322233 690A 0.327991 691A 0.329971 692A 0.330995 693A 0.333214 694A 0.335446 695A 0.337074 696A 0.339889 697A 0.340405 698A 0.341617 699A 0.344584 700A 0.348465 701A 0.351653 702A 0.353091 703A 0.353483 704A 0.356661 705A 0.357829 706A 0.361070 707A 0.362537 708A 0.363545 709A 0.365946 710A 0.367307 711A 0.370178 712A 0.372090 713A 0.372854 714A 0.374998 715A 0.376993 716A 0.378163 717A 0.384880 718A 0.385483 719A 0.386774 720A 0.387864 721A 0.392907 722A 0.393526 723A 0.395391 724A 0.396159 725A 0.398051 726A 0.399135 727A 0.401511 728A 0.402488 729A 0.404331 730A 0.405246 731A 0.409111 732A 0.410430 733A 0.413142 734A 0.416997 735A 0.418169 736A 0.421046 737A 0.424348 738A 0.426055 739A 0.426670 740A 0.429217 741A 0.429974 742A 0.431743 743A 0.436420 744A 0.437292 745A 0.439502 746A 0.440283 747A 0.443008 748A 0.445648 749A 0.445888 750A 0.446915 751A 0.450186 752A 0.453943 753A 0.454953 754A 0.459337 755A 0.460288 756A 0.461963 757A 0.465825 758A 0.467465 759A 0.470458 760A 0.472112 761A 0.475491 762A 0.476096 763A 0.480479 764A 0.482985 765A 0.485292 766A 0.490524 767A 0.492012 768A 0.494740 769A 0.500721 770A 0.501831 771A 0.503264 772A 0.506196 773A 0.512429 774A 0.513270 775A 0.519649 776A 0.522602 777A 0.526474 778A 0.530263 779A 0.533945 780A 0.538174 781A 0.540003 782A 0.544436 783A 0.550246 784A 0.553150 785A 0.557078 786A 0.559524 787A 0.562400 788A 0.567876 789A 0.570539 790A 0.571485 791A 0.575765 792A 0.577935 793A 0.579509 794A 0.587441 795A 0.588860 796A 0.595336 797A 0.596925 798A 0.603023 799A 0.604467 800A 0.605532 801A 0.612541 802A 0.614943 803A 0.618074 804A 0.618919 805A 0.620878 806A 0.626440 807A 0.629037 808A 0.634628 809A 0.640131 810A 0.643245 811A 0.646096 812A 0.652070 813A 0.654957 814A 0.662525 815A 0.664306 816A 0.670488 817A 0.671137 818A 0.676051 819A 0.677588 820A 0.684467 821A 0.686527 822A 0.693749 823A 0.698080 824A 0.700044 825A 0.705684 826A 0.709839 827A 0.712413 828A 0.716527 829A 0.719618 830A 0.726315 831A 0.728493 832A 0.733487 833A 0.735017 834A 0.740289 835A 0.742643 836A 0.745897 837A 0.747824 838A 0.749508 839A 0.755031 840A 0.755844 841A 0.759614 842A 0.766473 843A 0.771622 844A 0.773234 845A 0.776257 846A 0.780669 847A 0.784295 848A 0.785044 849A 0.786820 850A 0.795913 851A 0.799816 852A 0.803428 853A 0.805192 854A 0.811803 855A 0.812629 856A 0.814695 857A 0.820077 858A 0.825142 859A 0.833490 860A 0.835372 861A 0.839191 862A 0.841814 863A 0.845923 864A 0.849473 865A 0.851342 866A 0.859242 867A 0.860903 868A 0.866112 869A 0.869285 870A 0.872428 871A 0.875522 872A 0.878338 873A 0.886321 874A 0.891939 875A 0.895597 876A 0.897829 877A 0.902671 878A 0.905410 879A 0.909860 880A 0.913254 881A 0.915934 882A 0.918745 883A 0.923571 884A 0.926740 885A 0.928061 886A 0.933689 887A 0.938943 888A 0.941997 889A 0.944196 890A 0.945586 891A 0.951047 892A 0.955728 893A 0.959176 894A 0.962450 895A 0.965308 896A 0.965936 897A 0.976836 898A 0.977844 899A 0.980063 900A 0.981871 901A 0.986524 902A 0.988707 903A 0.994023 904A 0.995935 905A 1.000210 906A 1.006223 907A 1.009265 908A 1.013061 909A 1.014305 910A 1.016677 911A 1.022529 912A 1.027480 913A 1.029086 914A 1.030993 915A 1.034735 916A 1.039115 917A 1.040080 918A 1.044175 919A 1.045173 920A 1.056709 921A 1.060251 922A 1.061976 923A 1.064813 924A 1.065689 925A 1.068969 926A 1.070813 927A 1.071655 928A 1.077360 929A 1.079099 930A 1.081936 931A 1.082351 932A 1.086339 933A 1.089962 934A 1.092124 935A 1.093748 936A 1.096300 937A 1.097878 938A 1.102114 939A 1.104262 940A 1.105404 941A 1.107756 942A 1.110657 943A 1.112818 944A 1.114544 945A 1.117329 946A 1.121066 947A 1.122054 948A 1.125876 949A 1.128623 950A 1.133720 951A 1.134580 952A 1.136859 953A 1.139968 954A 1.141982 955A 1.144030 956A 1.144716 957A 1.146899 958A 1.149022 959A 1.151590 960A 1.154087 961A 1.157284 962A 1.160000 963A 1.163561 964A 1.166026 965A 1.168798 966A 1.177708 967A 1.180166 968A 1.181955 969A 1.186242 970A 1.187927 971A 1.191572 972A 1.193738 973A 1.196658 974A 1.197525 975A 1.201432 976A 1.204395 977A 1.208901 978A 1.211213 979A 1.215619 980A 1.216678 981A 1.216995 982A 1.221115 983A 1.222534 984A 1.227314 985A 1.227615 986A 1.233234 987A 1.236154 988A 1.238942 989A 1.243401 990A 1.244193 991A 1.246223 992A 1.246750 993A 1.248527 994A 1.253250 995A 1.254777 996A 1.263247 997A 1.266392 998A 1.267994 999A 1.269514 1000A 1.270377 1001A 1.277194 1002A 1.279087 1003A 1.281273 1004A 1.290216 1005A 1.291606 1006A 1.291878 1007A 1.294023 1008A 1.295001 1009A 1.298728 1010A 1.303979 1011A 1.306480 1012A 1.309656 1013A 1.313080 1014A 1.314727 1015A 1.315390 1016A 1.323695 1017A 1.326706 1018A 1.327534 1019A 1.331264 1020A 1.334088 1021A 1.335479 1022A 1.339330 1023A 1.342954 1024A 1.346252 1025A 1.350935 1026A 1.354426 1027A 1.357369 1028A 1.361248 1029A 1.363494 1030A 1.364940 1031A 1.367770 1032A 1.370800 1033A 1.376476 1034A 1.380198 1035A 1.383759 1036A 1.384935 1037A 1.388311 1038A 1.390851 1039A 1.394849 1040A 1.396793 1041A 1.397633 1042A 1.404103 1043A 1.411047 1044A 1.412540 1045A 1.416880 1046A 1.420244 1047A 1.424981 1048A 1.426659 1049A 1.431425 1050A 1.433560 1051A 1.437160 1052A 1.441073 1053A 1.442927 1054A 1.448030 1055A 1.450045 1056A 1.452692 1057A 1.457837 1058A 1.460346 1059A 1.464573 1060A 1.465291 1061A 1.469196 1062A 1.476402 1063A 1.478385 1064A 1.484176 1065A 1.485080 1066A 1.487648 1067A 1.495217 1068A 1.500732 1069A 1.506092 1070A 1.508427 1071A 1.509326 1072A 1.515071 1073A 1.519656 1074A 1.523935 1075A 1.530036 1076A 1.537347 1077A 1.539408 1078A 1.547845 1079A 1.551585 1080A 1.556006 1081A 1.557204 1082A 1.561999 1083A 1.569041 1084A 1.571579 1085A 1.576307 1086A 1.579883 1087A 1.583403 1088A 1.586401 1089A 1.587305 1090A 1.593554 1091A 1.599802 1092A 1.601114 1093A 1.607585 1094A 1.614401 1095A 1.622114 1096A 1.625432 1097A 1.628402 1098A 1.630232 1099A 1.637160 1100A 1.641009 1101A 1.646392 1102A 1.648053 1103A 1.652195 1104A 1.660599 1105A 1.664117 1106A 1.666908 1107A 1.669404 1108A 1.674234 1109A 1.677747 1110A 1.684170 1111A 1.687351 1112A 1.690290 1113A 1.694883 1114A 1.698415 1115A 1.703888 1116A 1.712568 1117A 1.716192 1118A 1.719664 1119A 1.733033 1120A 1.735861 1121A 1.743957 1122A 1.747466 1123A 1.749151 1124A 1.756281 1125A 1.759325 1126A 1.774865 1127A 1.777848 1128A 1.785728 1129A 1.789219 1130A 1.795696 1131A 1.805031 1132A 1.814683 1133A 1.817377 1134A 1.823071 1135A 1.830465 1136A 1.836977 1137A 1.844251 1138A 1.857522 1139A 1.863482 1140A 1.871717 1141A 1.885192 1142A 1.897506 1143A 1.906789 1144A 1.908487 1145A 1.914131 1146A 1.925867 1147A 1.929648 1148A 1.938455 1149A 1.943201 1150A 1.948865 1151A 1.953462 1152A 1.963734 1153A 1.968765 1154A 1.974160 1155A 1.976115 1156A 1.981963 1157A 1.984930 1158A 1.991284 1159A 1.992904 1160A 1.993954 1161A 2.001020 1162A 2.003473 1163A 2.007216 1164A 2.011869 1165A 2.015748 1166A 2.020883 1167A 2.025423 1168A 2.032157 1169A 2.038728 1170A 2.041217 1171A 2.049671 1172A 2.055225 1173A 2.059983 1174A 2.061927 1175A 2.065195 1176A 2.074571 1177A 2.077605 1178A 2.079890 1179A 2.083176 1180A 2.090397 1181A 2.094546 1182A 2.096440 1183A 2.099927 1184A 2.109296 1185A 2.114646 1186A 2.124138 1187A 2.131526 1188A 2.137390 1189A 2.142993 1190A 2.143499 1191A 2.154687 1192A 2.157952 1193A 2.161811 1194A 2.167195 1195A 2.184220 1196A 2.186706 1197A 2.191204 1198A 2.196202 1199A 2.202341 1200A 2.208832 1201A 2.213131 1202A 2.220550 1203A 2.224877 1204A 2.229521 1205A 2.231885 1206A 2.239612 1207A 2.241676 1208A 2.252469 1209A 2.263957 1210A 2.264989 1211A 2.270620 1212A 2.277788 1213A 2.280308 1214A 2.287786 1215A 2.295792 1216A 2.303019 1217A 2.305015 1218A 2.308278 1219A 2.313262 1220A 2.329326 1221A 2.335380 1222A 2.351742 1223A 2.359033 1224A 2.364669 1225A 2.366535 1226A 2.374870 1227A 2.380112 1228A 2.391252 1229A 2.398641 1230A 2.406140 1231A 2.417158 1232A 2.425000 1233A 2.445785 1234A 2.447413 1235A 2.464396 1236A 2.482316 1237A 2.506139 1238A 2.531228 1239A 2.563455 1240A 2.589861 1241A 2.627392 1242A 2.679336 1243A 2.689188 1244A 2.736336 1245A 2.769319 1246A 2.791662 1247A 2.813443 1248A 2.849411 1249A 2.868884 1250A 2.881393 1251A 2.909192 1252A 2.958558 1253A 3.036136 1254A 3.077754 1255A 3.106664 1256A 3.108008 1257A 3.132282 1258A 3.254085 1259A 3.387201 1260A 4.119391 1261A 4.612849 1262A 5.010466 1263A 6.648794 1264A 7.416313 1265A 10.141672 1266A 12.240470 1267A 13.897465 1268A 15.202769 1269A 17.240905 1270A 20.674265 1271A 31.782352 1272A 36.798645 1273A 42.786086 1274A 49.782721 1275A 52.374808 1276A 60.388270 1277A 63.779902 1278A 72.704929 1279A 97.459380 1280A 100.383390 1281A 119.030461 1282A 194.642018 Final Occupation by Irrep: A DOCC [ 225 ] @DF-RHF Final Energy: -5601.99814453255567 => Energetics <= Nuclear Repulsion Energy = 10476.2936013752987492 One-Electron Energy = -27504.1316721001639962 Two-Electron Energy = 11425.8399261923095764 Total Energy = -5601.9981445325556706 Computation Completed Properties will be evaluated at 0.000000, 0.000000, 0.000000 [a0] Properties computed using the SCF density matrix Nuclear Dipole Moment: [e a0] X: -5.0453 Y: -7.3322 Z: 6.5316 Electronic Dipole Moment: [e a0] X: 12.3100 Y: 7.5713 Z: -12.8672 Dipole Moment: [e a0] X: 7.2647 Y: 0.2391 Z: -6.3356 Total: 9.6422 Dipole Moment: [D] X: 18.4649 Y: 0.6076 Z: -16.1035 Total: 24.5080 *** tstop() called on VM_32_11_centos at Sat Apr 18 13:44:09 2020 Module time: user time = 34267.18 seconds = 571.12 minutes system time = 2157.96 seconds = 35.97 minutes total time = 2955 seconds = 49.25 minutes Total time: user time = 34267.18 seconds = 571.12 minutes system time = 2157.96 seconds = 35.97 minutes total time = 2955 seconds = 49.25 minutes Constructing Basis Sets for FISAPT... => Loading Basis Set <= Name: (MYBASIS AUX) Role: JKFIT Keyword: DF_BASIS_SCF atoms 1, 11, 38, 58, 70, 99 entry O line 258 file /root/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 2, 4, 8, 14, 16, 18-21, 23-24, 28-31, 33-34, 40-43, 46, 48, 60-62, 64, 66, 68, 71, 77-79, 81, 83-84, 86, 89-91, 96, 98, 102 entry C line 146 file /root/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 3, 5-7, 9-10, 15, 17, 22, 25-27, 32, 35-37, 39, 44-45, 47, 49-54, 57, 59, 63, 65, 67, 69, 74, 80, 82, 85, 87-88, 92-95, 97, 100-101, 103-105 entry H line 70 file /root/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 12-13, 73, 75 entry N line 202 file /root/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs atoms 55, 72 entry CO line 2109 file /root/psi4conda/share/psi4/basis/def2-qzvpp-jkfit.gbs atoms 56, 76 entry CL line 746 file /root/psi4conda/share/psi4/basis/jun-cc-pvdz-jkfit.gbs => Loading Basis Set <= Name: (MYBASIS AUX) Role: RIFIT Keyword: DF_BASIS_SAPT atoms 1, 11, 38, 58, 70, 99 entry O line 188 file /root/psi4conda/share/psi4/basis/jun-cc-pvdz-ri.gbs atoms 2, 4, 8, 14, 16, 18-21, 23-24, 28-31, 33-34, 40-43, 46, 48, 60-62, 64, 66, 68, 71, 77-79, 81, 83-84, 86, 89-91, 96, 98, 102 entry C line 100 file /root/psi4conda/share/psi4/basis/jun-cc-pvdz-ri.gbs atoms 3, 5-7, 9-10, 15, 17, 22, 25-27, 32, 35-37, 39, 44-45, 47, 49-54, 57, 59, 63, 65, 67, 69, 74, 80, 82, 85, 87-88, 92-95, 97, 100-101, 103-105 entry H line 30 file /root/psi4conda/share/psi4/basis/jun-cc-pvdz-ri.gbs atoms 12-13, 73, 75 entry N line 144 file /root/psi4conda/share/psi4/basis/jun-cc-pvdz-ri.gbs atoms 55, 72 entry CO line 2226 file /root/psi4conda/share/psi4/basis/def2-qzvpp-ri.gbs atoms 56, 76 entry CL line 544 file /root/psi4conda/share/psi4/basis/jun-cc-pvdz-ri.gbs => Loading Basis Set <= Name: CC-PVTZ-MINAO Role: ORBITAL Keyword: BASIS atoms 1, 11, 38, 58, 70, 99 entry O line 179 file /root/psi4conda/share/psi4/basis/cc-pvtz-minao.gbs atoms 2, 4, 8, 14, 16, 18-21, 23-24, 28-31, 33-34, 40-43, 46, 48, 60-62, 64, 66, 68, 71, 77-79, 81, 83-84, 86, 89-91, 96, 98, 102 entry C line 119 file /root/psi4conda/share/psi4/basis/cc-pvtz-minao.gbs atoms 3, 5-7, 9-10, 15, 17, 22, 25-27, 32, 35-37, 39, 44-45, 47, 49-54, 57, 59, 63, 65, 67, 69, 74, 80, 82, 85, 87-88, 92-95, 97, 100-101, 103-105 entry H line 20 file /root/psi4conda/share/psi4/basis/cc-pvtz-minao.gbs atoms 12-13, 73, 75 entry N line 149 file /root/psi4conda/share/psi4/basis/cc-pvtz-minao.gbs atoms 55, 72 entry CO line 1802 file /root/psi4conda/share/psi4/basis/cc-pvtz-minao.gbs atoms 56, 76 entry CL line 674 file /root/psi4conda/share/psi4/basis/cc-pvtz-minao.gbs -------------------------------------------- FISAPT0 Rob Parrish -------------------------------------------- Do F-SAPT = Yes Do Plot = No Memory = 20.955 [GD] ==> Localization (IBO) <== ==> IBO Localizer 2 <== MinAO Basis = CC-PVTZ-MINAO Use Ghosts = FALSE Use Stars = FALSE Condition = 1.000E-07 Power = 4 Convergence = 1.000E-12 Maxiter = 200 @IBO Iter: Metric Gradient @IBO 1: 2.9217237495521902E+00 5.349983E+00 @IBO 2: 3.1532195434626065E+00 4.293984E+00 @IBO 3: 3.2484932450078885E+00 1.761831E+00 @IBO 4: 3.2605074177580415E+00 4.979881E-01 @IBO 5: 3.2611149303881382E+00 3.729403E-02 @IBO 6: 3.2611327658206024E+00 1.306782E-02 @IBO 7: 3.2611357164635826E+00 5.101654E-03 @IBO 8: 3.2611360515196948E+00 1.847868E-03 @IBO 9: 3.2611360947684278E+00 7.077277E-04 @IBO 10: 3.2611361012915072E+00 2.839405E-04 @IBO 11: 3.2611361023554597E+00 1.161820E-04 @IBO 12: 3.2611361025347576E+00 4.790084E-05 @IBO 13: 3.2611361025653456E+00 1.980796E-05 @IBO 14: 3.2611361025705903E+00 8.202246E-06 @IBO 15: 3.2611361025714918E+00 3.399119E-06 @IBO 16: 3.2611361025716468E+00 1.409382E-06 @IBO 17: 3.2611361025716730E+00 5.845983E-07 @IBO 18: 3.2611361025716779E+00 2.425551E-07 @IBO 19: 3.2611361025716787E+00 1.006599E-07 @IBO 20: 3.2611361025716796E+00 4.178030E-08 @IBO 21: 3.2611361025716801E+00 1.734356E-08 @IBO 22: 3.2611361025716783E+00 7.200177E-09 @IBO 23: 3.2611361025716787E+00 2.989346E-09 @IBO 24: 3.2611361025716787E+00 1.241167E-09 @IBO 25: 3.2611361025716796E+00 5.153470E-10 @IBO 26: 3.2611361025716783E+00 2.139839E-10 @IBO 27: 3.2611361025716787E+00 8.885293E-11 @IBO 28: 3.2611361025716783E+00 3.689477E-11 @IBO 29: 3.2611361025716783E+00 1.532001E-11 @IBO 30: 3.2611361025716787E+00 6.361273E-12 @IBO 31: 3.2611361025716783E+00 2.641157E-12 @IBO 32: 3.2611361025716787E+00 1.095963E-12 @IBO 33: 3.2611361025716787E+00 4.547680E-13 IBO Localizer 2 converged. ==> Partitioning <== => Atomic Partitioning <= Monomer A: 56 atoms Monomer B: 49 atoms Monomer C: 0 atoms => Link Bond Identification <= Link Bond Selection = AUTOMATIC Charge Completeness = 0.800 Traceback (most recent call last): File "/root/psi4conda/bin/psi4", line 287, in exec(content) File "", line 148, in File "/root/psi4conda/lib//python3.6/site-packages/psi4/driver/driver.py", line 556, in energy wfn = procedures['energy'][lowername](lowername, molecule=molecule, **kwargs) File "/root/psi4conda/lib//python3.6/site-packages/psi4/driver/procrouting/proc.py", line 3637, in run_fisapt fisapt_wfn.compute_energy() File "/root/psi4conda/lib//python3.6/site-packages/psi4/driver/procrouting/sapt/fisapt_proc.py", line 47, in fisapt_compute_energy self.partition() RuntimeError: Fatal Error: FISAPT: A, B, and C are bonded?! 3c-2e bonds are not cool. Error occurred in file: /scratch/psilocaluser/conda-builds/psi4-multiout_1557940846948/work/psi4/src/psi4/fisapt/fisapt.cc on line: 211 The most recent 5 function calls were: Printing out the relevant lines from the Psithon --> Python processed input file: qcdb.libmintsbasisset.basishorde['MYBASIS'] = basisspec_psi4_yo__mybasis core.set_global_option("BASIS", "mybasis") core.set_global_option("SCF_TYPE", "DF") core.set_global_option("FREEZE_CORE", "True") core.set_global_option("GUESS", "sad") --> energy('fisapt0') Psi4 stopped on: Saturday, 18 April 2020 01:44PM Psi4 wall time for execution: 0:49:19.21 *** Psi4 encountered an error. Buy a developer more coffee! *** Resources and help at github.com/psi4/psi4.