Working directory : /state/partition1/1195372/molpro.ZjTzJmzc1d/ Global scratch directory : /state/partition1/1195372/molpro.ZjTzJmzc1d/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195372/molpro.ZjTzJmzc1d/ id : irsamc Nodes nprocs compute-13-1.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.01 sec ***,benzene, NEVPT2(6,9)/aug-cc-pVTZ 1A1g and 1B1u,2E1u(Rydberg) calculation memory,2000,m file,2,benz_sa4cas9_avtz_b1u.wfu GEOMTYP=xyz BOHR GEOMETRY={ 12 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 2.63144965 0.00000000 C -2.27890225 1.31572483 0.00000000 C -2.27890225 -1.31572483 0.00000000 C 0.00000000 -2.63144965 0.00000000 C 2.27890225 -1.31572483 0.00000000 C 2.27890225 1.31572483 0.00000000 H -4.04725813 2.33668557 0.00000000 H -4.04725813 -2.33668557 0.00000000 H 0.00000000 -4.67337115 0.00000000 H 4.04725813 -2.33668557 0.00000000 H 4.04725813 2.33668557 0.00000000 H 0.00000000 4.67337115 0.00000000} BASIS=AVTZ INT {MULTI occ,6,4,5,3,4,1,2,2 closed,6,4,5,3,0,0,0,0 wf,42,1,0 wf,42,2,0 state,2 weight,0,1 wf,42,3,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,2,0 state,1,2} {RS3,shift=0.3 wf,42,3,0} {RS3,shift=0.3 wf,42,3,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,2,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,42,3,0} {RS3,shift=0.3,ipea=0.25 wf,42,3,0 state,1,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.10 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * benzene, NEVPT2(6,9)/aug-cc-pVTZ 1A1g and 1B1u,2E1u(Rydberg) calculati 64 bit serial version DATE: 15-Jan-22 TIME: 15:22:51 ********************************************************************************************************************************** SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1 ********************************************************************************************************************************** Memory per process: 2000 MW Total memory per node: 2000 MW GA preallocation disabled GA check disabled Variable memory set to 2000.0 MW Permanent file 2 benz_sa4cas9_avtz_b1u.wfu assigned. Implementation=df Size= 20.00 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _EV = 0.03674932 _ENULL = 0.00000000 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _AMU2AU = 1822.88839000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _JOULE = 0.00000000 _HERTZ = 0.00000000 _HZ = 0.00000000 _PLANCK = 0.00000000 _TOA = 0.52917721 _TOANG = 0.52917721 _TOCM = 0.21947463D+06 CM-1 _TODEBYE = 2.54158000 _TOE = 0.00000000 _TOEV = 27.21138505 _TOHERTZ = 0.65796839D+16 HZ _TOHZ = 0.65796839D+16 HZ _TOK = 0.31577504D+06 K _TOKCAL = 627.50960000 _TOKELVIN = 0.31577504D+06 K _TOKJ = 2625.50000000 _TOKJOULE = 2625.50000000 _TOKG = 0.00000000 _ANG = 1.88972612 _ANGSTROM = 1.88972612 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 42.00000000 _PROGRAM = MULTI _DMX(2:5) = 0.00000000 0.00000000 0.00000000 0.00000000 _DMY(2:5) = 0.00000000 0.00000000 0.00000000 0.00000000 _DMZ(2:5) = 0.00000000 0.00000000 0.00000000 0.00000000 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.00000000 _HOMO = 1.60000000 _EHOMO = -0.33384375 _LUMO = 1.80000000 _ELUMO = 0.13791336 _ENERGY(1:5) = -230.84583383 -230.66678696 -230.58413688 -230.58413688 -230.57872767 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 203.87981897 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 24-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/BENZENE/molpro.xml _PGROUP = D2h _TIME = 14:50:52 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:5) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:5) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:5) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMX_NUC(1:5) = 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:5) = 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:5) = 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 _TRDMX(1:10) = 0.00000001 -0.81232474 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:10) = -0.00000000 -0.00000000 -0.00000000 0.81232463 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 _TRDMZ(1:10) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.00 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.01 REAL TIME * 0.20 SEC DISK USED * 31.49 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry C S aug-cc-pVTZ selected for orbital group 1 Library entry C P aug-cc-pVTZ selected for orbital group 1 Library entry C D aug-cc-pVTZ selected for orbital group 1 Library entry C F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group D2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 2.631449650 0.000000000 2 C 6.00 0.000000000 -2.631449650 0.000000000 3 C 6.00 -2.278902250 1.315724830 0.000000000 4 C 6.00 -2.278902250 -1.315724830 0.000000000 5 C 6.00 2.278902250 -1.315724830 0.000000000 6 C 6.00 2.278902250 1.315724830 0.000000000 7 H 1.00 -4.047258130 2.336685570 0.000000000 8 H 1.00 -4.047258130 -2.336685570 0.000000000 9 H 1.00 4.047258130 -2.336685570 0.000000000 10 H 1.00 4.047258130 2.336685570 0.000000000 11 H 1.00 0.000000000 -4.673371150 0.000000000 12 H 1.00 0.000000000 4.673371150 0.000000000 Bond lengths in Bohr (Angstrom) 1- 3 2.631449651 1- 6 2.631449651 1-12 2.041921500 2- 4 2.631449651 2- 5 2.631449651 ( 1.392503187) ( 1.392503187) ( 1.080538324) ( 1.392503187) ( 1.392503187) 2-11 2.041921500 3- 4 2.631449660 3- 7 2.041921485 4- 8 2.041921485 5- 6 2.631449660 ( 1.080538324) ( 1.392503192) ( 1.080538316) ( 1.080538316) ( 1.392503192) 5- 9 2.041921485 6-10 2.041921485 ( 1.080538316) ( 1.080538316) Bond angles 1- 3- 4 119.99999986 1- 3- 7 120.00000022 1- 6- 5 119.99999986 1- 6-10 120.00000022 2-4-3 119.99999986 2-4-8 120.00000022 2-5-6 119.99999986 2-5-9 120.00000022 3- 1- 6 120.00000028 3- 1-12 119.99999986 3- 4- 8 119.99999992 4- 2- 5 120.00000028 4- 2-11 119.99999986 4- 3- 7 119.99999992 5- 2-11 119.99999986 5- 6-10 119.99999992 6- 1-12 119.99999986 6- 5- 9 119.99999992 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 564 NUMBER OF SYMMETRY AOS: 498 NUMBER OF CONTRACTIONS: 414 ( 76Ag + 62B3u + 76B2u + 62B1g + 39B1u + 30B2g + 39B3g + 30Au ) NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF OUTER CORE ORBITALS: 6 ( 2Ag + 1B3u + 2B2u + 1B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 30 ( 7Ag + 5B3u + 7B2u + 5B1g + 2B1u + 1B2g + 2B3g + 1Au ) NUCLEAR REPULSION ENERGY 203.87981897 Eigenvalues of metric 1 0.543E-05 0.871E-05 0.134E-04 0.623E-04 0.684E-04 0.191E-03 0.357E-03 0.818E-03 2 0.690E-05 0.173E-04 0.420E-04 0.161E-03 0.550E-03 0.613E-03 0.650E-03 0.891E-03 3 0.326E-06 0.132E-05 0.435E-05 0.690E-05 0.173E-04 0.420E-04 0.619E-04 0.161E-03 4 0.663E-06 0.258E-05 0.543E-05 0.871E-05 0.134E-04 0.623E-04 0.979E-04 0.191E-03 5 0.752E-03 0.181E-02 0.427E-02 0.678E-02 0.103E-01 0.124E-01 0.185E-01 0.197E-01 6 0.164E-02 0.318E-02 0.647E-02 0.989E-02 0.247E-01 0.541E-01 0.656E-01 0.886E-01 7 0.101E-03 0.706E-03 0.164E-02 0.267E-02 0.318E-02 0.471E-02 0.647E-02 0.989E-02 8 0.219E-03 0.752E-03 0.126E-02 0.181E-02 0.427E-02 0.103E-01 0.124E-01 0.197E-01 Contracted 2-electron integrals neglected if value below 1.0D-14 AO integral compression algorithm 1 Integral accuracy 1.0D-14 4818.731 MB (compressed) written to integral file ( 97.7%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 471524312. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999254 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 616782344. AND WROTE 471524302. INTEGRALS IN 1356 RECORDS. CPU TIME: 19.23 SEC, REAL TIME: 23.39 SEC SORT2 READ 471524302. AND WROTE 471524312. INTEGRALS IN 18382 RECORDS. CPU TIME: 4.90 SEC, REAL TIME: 7.06 SEC FILE SIZES: FILE 1: 4852.5 MBYTE, FILE 4: 5687.5 MBYTE, TOTAL: 10540.0 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 3608.11 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 9 20.00 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 60.78 60.65 0.01 REAL TIME * 76.12 SEC DISK USED * 9.84 GB ********************************************************************************************************************************** PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019) Number of closed-shell orbitals: 18 ( 6 4 5 3 0 0 0 0 ) Number of active orbitals: 9 ( 0 0 0 0 4 1 2 2 ) Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 672 (1800 determinants, 7056 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=2 Number of states: 2 Number of CSFs: 608 (1736 determinants, 7056 intermediate states) State symmetry 3 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=3 Number of states: 2 Number of CSFs: 620 (1760 determinants, 7056 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.25000 Weight factors for state symmetry 2: 0.00000 0.25000 Weight factors for state symmetry 3: 0.25000 0.25000 Number of orbital rotations: 1483 ( 0 closed/active, 1184 closed/virtual, 0 active/active, 299 active/virtual ) Total number of variables: 10275 Second-order MCSCF: L-BFGS accelerated ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 12 62 0 -230.64820881 -230.64820881 -0.00000000 0.00001856 0.00000000 0.00000002 0.54E-05 4.19 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.59E-08) Final energy: -230.64820881 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.57796 3 1 s 0.81736 2.1 2.00000 0.00000 1 1 s 0.81642 3 1 s -0.57730 3.1 2.00000 0.00000 1 2 s 0.51932 3 2 s 0.73443 4.1 2.00000 0.00000 1 2 s 0.59879 3 2 s -0.42341 3 1 px 0.35682 3 1 py 0.43719 7 1 s -0.27873 11 1 s 0.39419 5.1 2.00000 0.00000 1 1 py -0.42064 3 1 px 0.51518 3 1 py -0.29744 7 1 s -0.56506 11 1 s -0.39956 6.1 2.00000 0.00000 1 4 s -0.28902 1 1 py -0.49395 3 1 py 0.76646 7 1 s 0.41430 11 1 s -0.58591 1.2 2.00000 0.00000 3 1 s 1.00110 2.2 2.00000 0.00000 3 2 s 0.90871 7 1 s 0.32527 7 3 s -0.26828 3.2 2.00000 0.00000 1 1 px -0.60122 3 1 px 0.42513 3 1 py 0.73634 4.2 2.00000 0.00000 3 4 s -0.25406 3 1 px 0.61723 3 1 py -0.50733 7 1 s -0.72276 7 3 s 0.25742 1.3 2.00000 0.00000 1 1 s 0.81739 3 1 s 0.57798 2.3 2.00000 0.00000 1 1 s -0.57803 3 1 s 0.81746 3.3 2.00000 0.00000 1 2 s 0.74196 3 2 s 0.52464 11 1 s -0.26558 4.3 2.00000 0.00000 1 2 s -0.35017 1 4 s -0.33736 1 5 s -0.35997 1 1 py -0.28332 3 2 s 0.49521 3 4 s 0.47710 3 5 s 0.50908 3 1 px -0.34699 7 1 s 0.69191 7 3 s -0.33235 11 1 s 0.48925 5.3 2.00000 0.00000 1 1 py 0.64356 3 1 px -0.50733 7 1 s 0.41728 11 1 s -0.59013 1.4 2.00000 0.00000 3 1 s 0.99991 2.4 2.00000 0.00000 1 1 px 0.45481 3 2 s -0.73336 3 1 py -0.35682 7 1 s -0.48278 3.4 2.00000 0.00000 1 1 px -0.55798 3 4 s -0.35397 3 1 px 0.72119 7 1 s -0.71759 7 3 s 0.30327 1.5 1.00000 0.00000 1 1 pz 0.45479 3 1 pz 0.64317 2.5 1.00000 0.00000 1 4 pz 0.35256 3 4 pz 0.49859 3.5 1.00000 0.00000 1 1 pz 0.68780 1 4 pz 1.15525 3 1 pz -0.48635 3 4 pz -0.81688 4.5 1.00000 0.00000 1 1 pz -0.76764 1 3 pz 0.50105 1 4 pz 2.79693 3 1 pz 0.54280 3 3 pz -0.35429 3 4 pz -1.97773 1.6 1.00000 0.00000 3 1 pz 0.85817 1.7 1.00000 0.00000 1 1 pz 0.70069 3 1 pz 0.49546 2.7 1.00000 0.00000 1 1 pz -0.78792 1 3 pz -0.31854 3 1 pz 1.11429 3 3 pz 0.45048 1.8 1.00000 0.00000 3 1 pz 0.84238 3 3 pz 0.27150 3 4 pz 1.41488 2.8 1.00000 0.00000 3 1 pz -0.94016 3 3 pz 0.61365 3 4 pz 3.42553 CI Coefficients of symmetry 1 ============================= 2000 2 20 00 0.94260710 2000 0 20 20 -0.12462775 2020 2 00 00 -0.12462775 20b0 a b0 a0 0.08133622 20a0 b a0 b0 0.08133622 20a0 b b0 a0 -0.07328403 20b0 a a0 b0 -0.07328403 a0b0 2 ba 00 -0.05661371 b0a0 2 ab 00 -0.05661371 a000 b 2a b0 0.05661371 b000 a 2b a0 0.05661371 Energy: -230.84583386 CI Coefficients of symmetry 2 ============================= 2a00 b 20 00 -0.00000001 -0.64312041 2b00 a 20 00 0.00000001 0.64312041 2000 2 b0 a0 -0.45008704 0.12506671 2000 2 a0 b0 0.45008704 -0.12506671 20a0 b 20 00 0.45008704 0.12506670 20b0 a 20 00 -0.45008704 -0.12506670 b0a0 2 a0 b0 -0.09783329 -0.00477227 a0b0 2 b0 a0 -0.09783329 -0.00477227 a000 b 20 20 -0.09783329 0.02416210 b000 a 20 20 0.09783329 -0.02416210 a0a0 2 b0 b0 0.09783329 -0.00704273 b0b0 2 a0 a0 0.09783329 -0.00704273 b020 a 20 00 -0.09783329 -0.02643256 a020 b 20 00 0.09783329 0.02643256 20b0 b aa 00 -0.08685641 -0.02186894 20a0 a bb 00 -0.08685641 -0.02186894 20b0 a ba 00 0.08685641 0.01448479 20a0 b ab 00 0.08685641 0.01448479 2000 0 2b a0 -0.08685641 0.01664311 2000 0 2a b0 0.08685641 -0.01664311 2000 2 0b a0 0.08685641 -0.01971062 2000 2 0a b0 -0.08685641 0.01971062 2b20 a 00 00 0.00511725 -0.06925446 2a20 b 00 00 -0.00511725 0.06925446 bab0 a 20 00 -0.00779659 0.06886555 aba0 b 20 00 -0.00779659 0.06886555 ba00 2 a0 b0 0.00779660 0.06886555 ab00 2 b0 a0 0.00779660 0.06886555 2a00 a bb 00 0.00057440 0.05753428 2b00 b aa 00 0.00057440 0.05753428 2a00 b ab 00 0.00057440 -0.05753428 2b00 a ba 00 0.00057440 -0.05753428 Energy: -230.66678702 -230.58413686 CI Coefficients of symmetry 3 ============================= 2b00 2 a0 00 0.64312040 0.00000003 2a00 2 b0 00 -0.64312040 -0.00000003 20a0 2 b0 00 -0.12506670 -0.47519100 20b0 2 a0 00 0.12506670 0.47519100 2000 b 20 a0 0.12506674 -0.47519099 2000 a 20 b0 -0.12506674 0.47519099 200a 2 b0 00 -0.01317202 -0.07951415 200b 2 a0 00 0.01317202 0.07951415 2000 a 20 0b -0.01317202 0.07951414 2000 b 20 0a 0.01317202 -0.07951414 2b00 0 a0 20 -0.06925446 -0.01067129 2a00 0 b0 20 0.06925446 0.01067129 ab00 b 20 a0 0.06886555 0.00576018 ba00 a 20 b0 0.06886555 0.00576018 bab0 2 a0 00 -0.06886555 0.00576018 aba0 2 b0 00 -0.06886555 0.00576018 b020 2 a0 00 -0.02416210 -0.06727611 a020 2 b0 00 0.02416210 0.06727611 b0b0 a 20 a0 0.00477227 -0.06727611 a0a0 b 20 b0 0.00477227 -0.06727611 b0a0 a 20 b0 0.00704273 0.06727611 a0b0 b 20 a0 0.00704273 0.06727611 a000 2 b0 20 0.02643256 -0.06727611 b000 2 a0 20 -0.02643256 0.06727611 2b00 0 2a 00 0.05753428 -0.01489905 2a00 0 2b 00 -0.05753428 0.01489905 2b00 2 0a 00 -0.05753428 -0.01489905 2a00 2 0b 00 0.05753428 0.01489905 Energy: -230.58413686 -230.57872767 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -230.845833855280 Nuclear energy 203.87981897 Kinetic energy 231.18849487 One electron energy -715.76927532 Two electron energy 281.04362249 Virial ratio 1.99851783 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -230.666787019407 Nuclear energy 203.87981897 Kinetic energy 231.39745911 One electron energy -714.86372193 Two electron energy 280.31711593 Virial ratio 1.99684235 !MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 2.2 ===================== !MCSCF STATE 2.2 Energy -230.584136862005 Nuclear energy 203.87981897 Kinetic energy 230.31460332 One electron energy -709.91776298 Two electron energy 275.45380715 Virial ratio 2.00117028 !MCSCF STATE 2.2 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -230.584136861189 Nuclear energy 203.87981897 Kinetic energy 230.31460332 One electron energy -709.91776297 Two electron energy 275.45380713 Virial ratio 2.00117028 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 2.3 ===================== !MCSCF STATE 2.3 Energy -230.578727670992 Nuclear energy 203.87981897 Kinetic energy 230.85565184 One electron energy -713.28504586 Two electron energy 278.82649922 Virial ratio 1.99880044 !MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 State-averaged charge density matrix saved on record 2141.2 (density set 1) No non-zero expectation values Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMX|2.2> -0.812324371124 au = -2.064587375160 Debye !MCSCF trans <1.1|DMY|1.3> 0.812324365286 au = 2.064587360325 Debye !MCSCF trans <1.1|DMY|2.3> 0.000000026421 au = 0.000000067152 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -11.28068 1 1 s 0.57796 3 1 s 0.81736 2.1 2.00000 -11.27888 1 1 s 0.81642 3 1 s -0.57730 3.1 2.00000 -1.19712 1 2 s 0.51932 3 2 s 0.73443 4.1 2.00000 -0.86739 1 2 s 0.59879 3 2 s -0.42341 3 1 px 0.35682 3 1 py 0.43719 7 1 s -0.27873 11 1 s 0.39419 5.1 2.00000 -0.75265 1 1 py -0.42064 3 1 px 0.51518 3 1 py -0.29744 7 1 s -0.56506 11 1 s -0.39956 6.1 2.00000 -0.53692 1 4 s -0.28902 1 1 py -0.49395 3 1 py 0.76646 7 1 s 0.41430 11 1 s -0.58591 1.2 2.00000 -11.28011 3 1 s 1.00110 2.2 2.00000 -1.05851 3 2 s 0.90871 7 1 s 0.32527 7 3 s -0.26828 3.2 2.00000 -0.66616 1 1 px -0.60122 3 1 px 0.42513 3 1 py 0.73634 4.2 2.00000 -0.63092 3 4 s -0.25406 3 1 px 0.61723 3 1 py -0.50733 7 1 s -0.72276 7 3 s 0.25742 1.3 2.00000 -11.28011 1 1 s 0.81739 3 1 s 0.57798 2.3 2.00000 -11.27827 1 1 s -0.57803 3 1 s 0.81746 3.3 2.00000 -1.05851 1 2 s 0.74196 3 2 s 0.52464 11 1 s -0.26558 4.3 2.00000 -0.68208 1 2 s -0.35017 1 4 s -0.33736 1 5 s -0.35997 1 1 py -0.28332 3 2 s 0.49521 3 4 s 0.47710 3 5 s 0.50908 3 1 px -0.34699 7 1 s 0.69191 7 3 s -0.33235 11 1 s 0.48925 5.3 2.00000 -0.63092 1 1 py 0.64356 3 1 px -0.50733 7 1 s 0.41728 11 1 s -0.59013 1.4 2.00000 -11.27888 3 1 s 0.99991 2.4 2.00000 -0.86739 1 1 px 0.45481 3 2 s -0.73336 3 1 py -0.35682 7 1 s -0.48278 3.4 2.00000 -0.53692 1 1 px -0.55798 3 4 s -0.35397 3 1 px 0.72119 7 1 s -0.71759 7 3 s 0.30327 1.5 1.93830 -0.51817 1 1 pz 0.45726 3 1 pz 0.64667 2.5 0.46610 0.06618 1 4 pz 0.35269 3 4 pz 0.49878 3.5 0.19165 0.06758 1 1 pz 0.59655 1 3 pz 0.27693 1 4 pz 1.46422 3 1 pz -0.42183 3 4 pz -1.03536 4.5 0.01666 0.31516 1 1 pz -0.84051 1 3 pz 0.47275 1 4 pz 2.64830 3 1 pz 0.59433 3 3 pz -0.33429 3 4 pz -1.87263 1.6 1.57329 -0.32436 3 1 pz 0.85817 1.7 1.57329 -0.32436 1 1 pz 0.70069 3 1 pz 0.49546 2.7 0.03240 0.38104 1 1 pz -0.78792 1 3 pz -0.31854 3 1 pz 1.11429 3 3 pz 0.45048 1.8 0.19165 0.06758 3 1 pz 0.73062 3 3 pz 0.33917 3 4 pz 1.79329 2.8 0.01666 0.31516 3 1 pz -1.02941 3 3 pz 0.57900 3 4 pz 3.24349 Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 2000 2 20 00 0.94236091 2000 0 20 20 -0.11258182 2020 2 00 00 -0.11258182 20b0 a b0 a0 0.07374472 20a0 b a0 b0 0.07374472 20a0 b b0 a0 -0.06746127 20b0 a a0 b0 -0.06746127 2000 0 20 ab 0.05802783 2000 0 20 ba -0.05802783 20ba 2 00 00 -0.05802783 20ab 2 00 00 0.05802783 b000 a 2b a0 0.05342488 a000 b 2a b0 0.05342488 b0a0 2 ab 00 -0.05342488 a0b0 2 ba 00 -0.05342488 Energy: -230.84583386 CI Coefficients of symmetry 2 ============================= 2a00 b 20 00 -0.00000001 -0.64364043 2b00 a 20 00 0.00000001 0.64364043 2000 2 b0 a0 -0.44366404 0.12420263 2000 2 a0 b0 0.44366404 -0.12420263 20a0 b 20 00 0.44366404 0.12420261 20b0 a 20 00 -0.44366404 -0.12420261 a000 b 20 20 -0.09076922 0.02152913 b000 a 20 20 0.09076922 -0.02152913 b0b0 2 a0 a0 0.09076922 -0.00665137 a0a0 2 b0 b0 0.09076922 -0.00665137 b020 a 20 00 -0.09076921 -0.02375940 a020 b 20 00 0.09076921 0.02375940 b0a0 2 a0 b0 -0.09076921 -0.00442109 a0b0 2 b0 a0 -0.09076921 -0.00442109 2000 2 0b a0 0.08391406 -0.01890186 2000 2 0a b0 -0.08391406 0.01890186 2000 0 2b a0 -0.08391406 0.01499512 2000 0 2a b0 0.08391406 -0.01499512 20b0 a ba 00 0.08391406 0.01306870 20a0 b ab 00 0.08391406 0.01306870 20b0 b aa 00 -0.08391406 -0.02082827 20a0 a bb 00 -0.08391406 -0.02082827 200b a 20 00 0.08235889 0.00023928 200a b 20 00 -0.08235889 -0.00023928 2000 2 a0 0b -0.08235889 0.00023928 2000 2 b0 0a 0.08235889 -0.00023928 bab0 a 20 00 -0.00098053 0.06730925 aba0 b 20 00 -0.00098053 0.06730925 ba00 2 a0 b0 0.00098053 0.06730925 ab00 2 b0 a0 0.00098053 0.06730925 2b20 a 00 00 0.00475770 -0.06216577 2a20 b 00 00 -0.00475770 0.06216577 2a00 a bb 00 0.00057585 0.05756848 2b00 b aa 00 0.00057585 0.05756848 2a00 b ab 00 0.00057585 -0.05756848 2b00 a ba 00 0.00057585 -0.05756848 Energy: -230.66678702 -230.58413686 CI Coefficients of symmetry 3 ============================= 2b00 2 a0 00 0.64364042 0.00000003 2a00 2 b0 00 -0.64364042 -0.00000003 2000 a 20 b0 -0.12420266 0.48108808 2000 b 20 a0 0.12420266 -0.48108808 20a0 2 b0 00 -0.12420262 -0.48108808 20b0 2 a0 00 0.12420262 0.48108808 ab00 b 20 a0 0.06730925 -0.00101009 ba00 a 20 b0 0.06730925 -0.00101009 bab0 2 a0 00 -0.06730925 -0.00101009 aba0 2 b0 00 -0.06730925 -0.00101009 b020 2 a0 00 -0.02152913 -0.06617484 a020 2 b0 00 0.02152913 0.06617484 a000 2 b0 20 0.02375941 -0.06617484 b000 2 a0 20 -0.02375941 0.06617484 b0a0 a 20 b0 0.00665137 0.06617484 a0b0 b 20 a0 0.00665137 0.06617484 b0b0 a 20 a0 0.00442110 -0.06617483 a0a0 b 20 b0 0.00442110 -0.06617483 2b00 0 a0 20 -0.06216577 -0.00988720 2a00 0 b0 20 0.06216577 0.00988720 2b00 0 2a 00 0.05756848 -0.01490617 2a00 0 2b 00 -0.05756848 0.01490617 2b00 2 0a 00 -0.05756848 -0.01490617 2a00 2 0b 00 0.05756848 0.01490617 Energy: -230.58413686 -230.57872767 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3702.89 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.01 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 67.70 6.91 60.65 0.01 REAL TIME * 84.13 SEC DISK USED * 9.84 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 426 conf 672 CSFs N elec internal: 255948 conf 986832 CSFs N-1 el internal: 172722 conf 1022586 CSFs N-2 el internal: 44034 conf 347394 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 ) Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 ) Number of active orbitals: 9 ( 0 0 0 0 4 1 2 2 ) Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 2.64 sec, npass= 1 Memory used: 5.31 MW Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -230.84583386 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.22D-05 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1022586 Number of internal configurations: 229180 Number of singly external configurations: 35276468 Number of doubly external configurations: 4143829 Total number of contracted configurations: 39649477 Total number of uncontracted configurations: 3528121180 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.26D-01 FXMAX= 0.27D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66230302 Zeroth-order valence energy: -19.16778877 Zeroth-order total energy: -109.95027281 First-order energy: -120.89556104 Diagonal Coupling coefficients finished. Storage:92485025 words, CPU-Time: 4.20 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4588078 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.07315240 -0.02194572 -230.86777958 -0.02194572 -0.83915286 0.73D-01 0.17D+00 75.88 2 1 1 1.24142750 -0.89157533 -231.73740919 -0.86962961 0.00631861 0.59D-03 0.48D-03 118.85 3 1 1 1.23212097 -0.89078847 -231.73662233 0.00078686 -0.00110839 0.10D-04 0.58D-05 161.78 4 1 1 1.23273041 -0.89099762 -231.73683148 -0.00020915 0.00011348 0.20D-06 0.14D-06 204.55 5 1 1 1.23268048 -0.89098314 -231.73681699 0.00001448 -0.00001715 0.48D-08 0.26D-08 247.26 6 1 1 1.23268732 -0.89098520 -231.73681905 -0.00000206 0.00000217 0.10D-09 0.73D-10 289.88 7 1 1 1.23268649 -0.89098495 -231.73681881 0.00000025 -0.00000033 0.29D-11 0.15D-11 332.50 8 1 1 1.23268661 -0.89098499 -231.73681884 -0.00000004 0.00000004 0.64D-13 0.51D-13 375.27 Energies without level shift correction: 8 1 1 1.23268661 -0.82117900 -231.66701286 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00431021 0.00191942 Space S -0.15866239 0.06616685 Space P -0.65820640 0.16460034 ===================================== Analysis of CPU times by interactions ===================================== I S P I 16.3% S 17.6% 11.4% P 0.1% 49.3% 0.2% Initialization: 2.6% Other: 2.6% Total CPU: 375.3 seconds ===================================== gnormi= 1.00191942 gnorms= 0.06616685 gnormp= 0.16460034 gnorm= 1.23268661 ecorri= -0.00431021 ecorrs= -0.15866239 ecorrp= -0.65820640 ecorr= -0.89098499 Reference coefficients greater than 0.0500000 ============================================= 222222222222200022000 0.9423609 22222222222220/0\/0\0 0.1412061 222222222222202020000 -0.1125819 222222222222200002020 -0.1125818 222222222222/000\2/\0 0.0902377 22222222222220/\20000 0.0820639 2222222222222000020/\ 0.0820636 222222222222/0\02/\00 0.0700370 222222222222200/\/0\0 -0.0660155 22222222222220/0\/00\ -0.0660155 222222222222/0/02\\00 0.0637612 222222222222/000\2/0\ -0.0548325 RESULTS FOR STATE 1.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00191942 -0.00431021 0.88163177 Singles 0.06616685 -0.15866239 -0.34429962 Pairs 0.16460034 -0.65820640 -1.42831714 Total 1.23268661 -0.82117900 -0.89098499 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.84583386 Nuclear energy 203.87981897 Kinetic energy 231.36245407 One electron energy -714.48382695 Two electron energy 278.86718914 Virial quotient -1.00161809 Correlation energy -0.89098499 !RSPT2 STATE 1.1 Energy -231.736818842553 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.1|H|1.1> -231.590376782787 Correlation energy -0.91778808 !RSPT3 STATE 1.1 Energy -231.763621938042 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3702.89 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.01 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 5710.85 5643.15 6.91 60.65 0.01 REAL TIME * 5746.78 SEC DISK USED * 9.84 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 2 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 364 conf 608 CSFs N elec internal: 241986 conf 956670 CSFs N-1 el internal: 157278 conf 1011870 CSFs N-2 el internal: 38862 conf 340770 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 ) Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 ) Number of active orbitals: 9 ( 0 0 0 0 4 1 2 2 ) Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -230.58413686 1 -230.66678702 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.36D-05 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1011870 Number of internal configurations: 220850 Number of singly external configurations: 34928862 Number of doubly external configurations: 4143829 Total number of contracted configurations: 39293541 Total number of uncontracted configurations: 3459730256 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.20D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66230302 Zeroth-order valence energy: -22.25850767 Zeroth-order total energy: -113.04099171 First-order energy: -117.54314515 Diagonal Coupling coefficients finished. Storage:87418102 words, CPU-Time: 4.04 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4382386 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.07063136 -0.02118941 -230.60532627 -0.02118941 -0.78975085 0.71D-01 0.16D+00 139.58 2 1 2 1.23186964 -0.87194412 -231.45608098 -0.85075471 -0.00125926 0.12D-03 0.16D-03 181.95 3 1 2 1.23566217 -0.87382737 -231.45796423 -0.00188325 -0.00042071 0.16D-05 0.54D-06 224.19 4 1 2 1.23585876 -0.87389111 -231.45802797 -0.00006374 -0.00000928 0.15D-07 0.16D-07 266.32 5 1 2 1.23586430 -0.87389284 -231.45802970 -0.00000172 -0.00000352 0.44D-09 0.31D-09 308.32 6 1 2 1.23586539 -0.87389316 -231.45803002 -0.00000033 -0.00000017 0.18D-10 0.88D-11 350.30 7 1 2 1.23586546 -0.87389318 -231.45803005 -0.00000002 -0.00000004 0.47D-12 0.53D-12 392.30 Energies without level shift correction: 7 1 2 1.23586546 -0.80313354 -231.38727041 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00638724 0.00291820 Space S -0.16346772 0.07172535 Space P -0.63327858 0.16122191 ===================================== Analysis of CPU times by interactions ===================================== I S P I 32.8% S 14.2% 9.3% P 0.1% 39.9% 0.1% Initialization: 1.6% Other: 2.1% Total CPU: 392.3 seconds ===================================== gnormi= 1.00291820 gnorms= 0.07172535 gnormp= 0.16122191 gnorm= 1.23586546 ecorri= -0.00638724 ecorrs= -0.16346772 ecorrp= -0.63327858 ecorr= -0.87389318 Reference coefficients greater than 0.0500000 ============================================= 2222222222222/00\2000 0.9102417 22222222222220002/0\0 0.1756578 22222222222220/0\2000 -0.1756576 2222222222222/00/\\00 -0.0997118 222222222222/\002/0\0 0.0976605 222222222222/\/0\2000 -0.0976605 2222222222222/20\0000 -0.0879143 2222222222222/\00/0\0 0.0650428 222222222222//002\0\0 0.0640122 222222222222//\0\2000 0.0640122 2222222222222/00\/\00 0.0575687 2222222222222//\\0000 0.0572188 2222222222222/00\0020 -0.0521579 222222222222/\0/\2000 0.0505852 222222222222/\002/00\ -0.0505851 RESULTS FOR STATE 2.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00291820 -0.00638724 0.85999317 Singles 0.07172535 -0.16346772 -0.35573991 Pairs 0.16122191 -0.63327855 -1.37814645 Total 1.23586546 -0.80313351 -0.87389318 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.58413686 Nuclear energy 203.87981897 Kinetic energy 231.02304756 One electron energy -710.04240688 Two electron energy 274.70455786 Virial quotient -1.00188285 Correlation energy -0.87389318 !RSPT2 STATE 2.2 Energy -231.458030045179 Properties without orbital relaxation: !RSPT2 STATE 2.2 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.2|H|2.2> -231.313226167562 Correlation energy -0.90105630 !RSPT3 STATE 2.2 Energy -231.485193164357 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3702.89 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.01 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 11043.74 5332.89 5643.15 6.91 60.65 0.01 REAL TIME * 11096.14 SEC DISK USED * 9.84 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 3 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 382 conf 620 CSFs N elec internal: 247758 conf 969882 CSFs N-1 el internal: 162024 conf 1013778 CSFs N-2 el internal: 40398 conf 343950 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 ) Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 ) Number of active orbitals: 9 ( 0 0 0 0 4 1 2 2 ) Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 14 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -230.58413686 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.76D-05 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1013778 Number of internal configurations: 224190 Number of singly external configurations: 34991747 Number of doubly external configurations: 4143829 Total number of contracted configurations: 39359766 Total number of uncontracted configurations: 3492477049 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.20D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66230302 Zeroth-order valence energy: -22.25852472 Zeroth-order total energy: -113.04100876 First-order energy: -117.54312810 Diagonal Coupling coefficients finished. Storage:89339786 words, CPU-Time: 4.10 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4458698 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.07062348 -0.02118704 -230.60532391 -0.02118704 -0.78975786 0.71D-01 0.16D+00 130.34 2 1 1 1.23187997 -0.87196907 -231.45610593 -0.85078202 -0.00126350 0.12D-03 0.16D-03 172.75 3 1 1 1.23566644 -0.87383797 -231.45797483 -0.00186890 -0.00041159 0.16D-05 0.53D-06 214.97 4 1 1 1.23586077 -0.87390094 -231.45803780 -0.00006298 -0.00000936 0.14D-07 0.15D-07 257.06 5 1 1 1.23586667 -0.87390277 -231.45803963 -0.00000183 -0.00000342 0.43D-09 0.30D-09 299.06 6 1 1 1.23586776 -0.87390310 -231.45803996 -0.00000033 -0.00000017 0.16D-10 0.88D-11 341.03 7 1 1 1.23586784 -0.87390312 -231.45803998 -0.00000002 -0.00000004 0.46D-12 0.49D-12 382.97 Energies without level shift correction: 7 1 1 1.23586784 -0.80314277 -231.38727963 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00638720 0.00291810 Space S -0.16346459 0.07171657 Space P -0.63329098 0.16123316 ===================================== Analysis of CPU times by interactions ===================================== I S P I 31.1% S 14.6% 9.4% P 0.1% 40.9% 0.1% Initialization: 1.6% Other: 2.2% Total CPU: 383.0 seconds ===================================== gnormi= 1.00291810 gnorms= 0.07171657 gnormp= 0.16123316 gnorm= 1.23586784 ecorri= -0.00638720 ecorrs= -0.16346459 ecorrp= -0.63329098 ecorr= -0.87390312 Reference coefficients greater than 0.0500000 ============================================= 2222222222222/002\000 0.9102458 22222222222220/02\000 0.1756512 2222222222222000/20\0 0.1756432 222222222222/\00/20\0 0.0976607 222222222222/\/02\000 0.0976606 2222222222222/000\020 -0.0879161 2222222222222/0002\00 0.0814138 2222222222222/0020\00 -0.0814137 2222222222222/000\0/\ 0.0683073 222222222222//00\\/\0 -0.0674878 222222222222//00\20\0 0.0640131 222222222222//\02\000 -0.0640127 2222222222222/200\000 -0.0521581 2222222222222//0\00\0 0.0521514 222222222222/\00/200\ -0.0505847 222222222222/\0/2\000 -0.0505847 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00291810 -0.00638720 0.86000321 Singles 0.07171657 -0.16346459 -0.35573305 Pairs 0.16123316 -0.63329095 -1.37817327 Total 1.23586784 -0.80314274 -0.87390312 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.58413686 Nuclear energy 203.87981897 Kinetic energy 231.02311179 One electron energy -710.04250955 Two electron energy 274.70465059 Virial quotient -1.00188262 Correlation energy -0.87390312 !RSPT2 STATE 1.3 Energy -231.458039982106 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.3|H|1.3> -231.313215524986 Correlation energy -0.90104488 !RSPT3 STATE 1.3 Energy -231.485181743390 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3702.89 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.01 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 16505.39 5461.65 5332.89 5643.15 6.91 60.65 0.01 REAL TIME * 16574.39 SEC DISK USED * 9.84 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 3 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 382 conf 620 CSFs N elec internal: 247758 conf 969882 CSFs N-1 el internal: 162024 conf 1013778 CSFs N-2 el internal: 40398 conf 343950 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 ) Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 ) Number of active orbitals: 9 ( 0 0 0 0 4 1 2 2 ) Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 14 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -230.57872767 1 -230.58413686 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.49D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1013778 Number of internal configurations: 224190 Number of singly external configurations: 34991747 Number of doubly external configurations: 4143829 Total number of contracted configurations: 39359766 Total number of uncontracted configurations: 3492477049 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.63D-02 FXMAX= 0.74D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66230302 Zeroth-order valence energy: -20.11529031 Zeroth-order total energy: -110.89777435 First-order energy: -119.68095332 Diagonal Coupling coefficients finished. Storage:89339786 words, CPU-Time: 4.10 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4458698 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.08779226 -0.02633768 -230.60506535 -0.02633768 -0.85397007 0.88D-01 0.17D+00 141.65 2 1 2 1.25937611 -0.92877017 -231.50749784 -0.90243250 0.00242304 0.14D-03 0.35D-03 184.23 3 1 2 1.25670758 -0.92905757 -231.50778524 -0.00028740 -0.00084542 0.79D-05 0.14D-05 226.68 4 1 2 1.25683457 -0.92910981 -231.50783748 -0.00005223 0.00003866 0.47D-07 0.17D-06 269.00 5 1 2 1.25683956 -0.92911163 -231.50783930 -0.00000182 -0.00001228 0.89D-08 0.13D-08 311.22 6 1 2 1.25684043 -0.92911189 -231.50783957 -0.00000027 0.00000082 0.80D-10 0.30D-09 353.39 7 1 2 1.25684073 -0.92911198 -231.50783965 -0.00000009 -0.00000029 0.21D-10 0.31D-11 395.58 Energies without level shift correction: 7 1 2 1.25684073 -0.85205976 -231.43078744 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00610071 0.00289538 Space S -0.18625937 0.08546658 Space P -0.65969968 0.16847877 ===================================== Analysis of CPU times by interactions ===================================== I S P I 33.0% S 14.2% 9.1% P 0.1% 39.8% 0.1% Initialization: 1.6% Other: 2.1% Total CPU: 395.6 seconds ===================================== gnormi= 1.00289538 gnorms= 0.08546658 gnormp= 0.16847877 gnorm= 1.25684073 ecorri= -0.00610071 ecorrs= -0.18625937 ecorrp= -0.65969968 ecorr= -0.92911198 Reference coefficients greater than 0.0500000 ============================================= 2222222222222000/20\0 0.6803642 22222222222220/02\000 -0.6803585 222222222222/0/0\20\0 -0.1146182 222222222222/0002\020 -0.0935858 222222222222/0202\000 0.0935849 222222222222/0\0/20\0 -0.0661746 2222222222222000/\/0\ -0.0529070 RESULTS FOR STATE 2.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00289538 -0.00610071 0.91580721 Singles 0.08546658 -0.18625938 -0.40620582 Pairs 0.16847877 -0.65969971 -1.43871338 Total 1.25684073 -0.85205979 -0.92911198 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.57872767 Nuclear energy 203.87981897 Kinetic energy 231.27546366 One electron energy -712.67078316 Two electron energy 277.28312453 Virial quotient -1.00100476 Correlation energy -0.92911198 !RSPT2 STATE 2.3 Energy -231.507839654616 Properties without orbital relaxation: !RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.3|H|2.3> -231.329087402408 Correlation energy -0.94308270 !RSPT3 STATE 2.3 Energy -231.521810373957 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3702.89 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.01 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 21976.23 5470.83 5461.65 5332.89 5643.15 6.91 60.65 0.01 REAL TIME * 22061.72 SEC DISK USED * 9.84 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 426 conf 672 CSFs N elec internal: 255948 conf 986832 CSFs N-1 el internal: 172722 conf 1022586 CSFs N-2 el internal: 44034 conf 347394 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 ) Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 ) Number of active orbitals: 9 ( 0 0 0 0 4 1 2 2 ) Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -230.84583386 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.22D-05 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1022586 Number of internal configurations: 229180 Number of singly external configurations: 35276468 Number of doubly external configurations: 4143829 Total number of contracted configurations: 39649477 Total number of uncontracted configurations: 3528121180 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.26D-01 FXMAX= 0.27D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66230302 Zeroth-order valence energy: -11.77913924 Zeroth-order total energy: -102.56162328 First-order energy: -128.28421057 Diagonal Coupling coefficients finished. Storage:92485025 words, CPU-Time: 4.20 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4588078 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.06698502 -0.02009551 -230.86592936 -0.02009551 -0.83303985 0.67D-01 0.17D+00 72.60 2 1 1 1.23577587 -0.88481612 -231.73064997 -0.86472061 0.00575537 0.40D-03 0.44D-03 115.63 3 1 1 1.22668822 -0.88390448 -231.72973833 0.00091164 -0.00099364 0.68D-05 0.42D-05 158.53 4 1 1 1.22723874 -0.88409062 -231.72992447 -0.00018614 0.00009555 0.99D-07 0.97D-07 201.26 5 1 1 1.22719889 -0.88407902 -231.72991287 0.00001160 -0.00001415 0.26D-08 0.15D-08 243.83 6 1 1 1.22720376 -0.88408049 -231.72991434 -0.00000147 0.00000170 0.46D-10 0.46D-10 286.47 7 1 1 1.22720324 -0.88408033 -231.72991419 0.00000016 -0.00000026 0.15D-11 0.90D-12 329.07 8 1 1 1.22720331 -0.88408035 -231.72991421 -0.00000002 0.00000003 0.31D-13 0.30D-13 371.67 Energies without level shift correction: 8 1 1 1.22720331 -0.81591936 -231.66175321 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00422705 0.00183402 Space S -0.15445143 0.06143950 Space P -0.65724088 0.16392980 ===================================== Analysis of CPU times by interactions ===================================== I S P I 16.5% S 17.7% 11.5% P 0.1% 49.8% 0.2% Initialization: 1.7% Other: 2.6% Total CPU: 371.7 seconds ===================================== gnormi= 1.00183402 gnorms= 0.06143950 gnormp= 0.16392980 gnorm= 1.22720331 ecorri= -0.00422705 ecorrs= -0.15445143 ecorrp= -0.65724088 ecorr= -0.88408035 Reference coefficients greater than 0.0500000 ============================================= 222222222222200022000 0.9423609 22222222222220/0\/0\0 0.1412061 222222222222202020000 -0.1125819 222222222222200002020 -0.1125818 222222222222/000\2/\0 0.0902377 22222222222220/\20000 0.0820639 2222222222222000020/\ 0.0820636 222222222222/0\02/\00 0.0700370 222222222222200/\/0\0 -0.0660155 22222222222220/0\/00\ -0.0660155 222222222222/0/02\\00 0.0637612 222222222222/000\2/0\ -0.0548325 RESULTS FOR STATE 1.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00183402 -0.00422705 0.87492001 Singles 0.06143950 -0.15445143 -0.33470826 Pairs 0.16392980 -0.65724088 -1.42429210 Total 1.22720331 -0.81591935 -0.88408035 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.84583386 Nuclear energy 203.87981897 Kinetic energy 231.41251697 One electron energy -714.64862087 Two electron energy 279.03888768 Virial quotient -1.00137156 Correlation energy -0.88408035 !RSPT2 STATE 1.1 Energy -231.729914206337 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.1|H|1.1> -231.593497187404 Correlation energy -0.91753491 !RSPT3 STATE 1.1 Energy -231.763368764799 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3702.89 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.01 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 27684.23 5707.99 5470.83 5461.65 5332.89 5643.15 6.91 60.65 0.01 REAL TIME * 27788.42 SEC DISK USED * 9.84 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 2 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 364 conf 608 CSFs N elec internal: 241986 conf 956670 CSFs N-1 el internal: 157278 conf 1011870 CSFs N-2 el internal: 38862 conf 340770 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 ) Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 ) Number of active orbitals: 9 ( 0 0 0 0 4 1 2 2 ) Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -230.58413686 1 -230.66678702 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.36D-05 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1011870 Number of internal configurations: 220850 Number of singly external configurations: 34928862 Number of doubly external configurations: 4143829 Total number of contracted configurations: 39293541 Total number of uncontracted configurations: 3459730256 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.20D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66230302 Zeroth-order valence energy: -15.11291888 Zeroth-order total energy: -105.89540293 First-order energy: -124.68873393 Diagonal Coupling coefficients finished. Storage:87418102 words, CPU-Time: 4.35 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4382386 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.06231652 -0.01869496 -230.60283182 -0.01869496 -0.77977265 0.62D-01 0.15D+00 144.18 2 1 2 1.22058872 -0.85838596 -231.44252283 -0.83969101 -0.00117699 0.97D-04 0.15D-03 187.59 3 1 2 1.22429147 -0.86018612 -231.44432298 -0.00180016 -0.00038202 0.12D-05 0.39D-06 230.65 4 1 2 1.22446997 -0.86024361 -231.44438048 -0.00005749 -0.00000824 0.68D-08 0.10D-07 273.83 5 1 2 1.22447422 -0.86024493 -231.44438179 -0.00000132 -0.00000293 0.19D-09 0.88D-10 316.98 6 1 2 1.22447497 -0.86024516 -231.44438202 -0.00000022 -0.00000013 0.27D-11 0.24D-11 360.03 7 1 2 1.22447500 -0.86024516 -231.44438203 -0.00000001 -0.00000003 0.70D-13 0.50D-13 402.98 Energies without level shift correction: 7 1 2 1.22447500 -0.79290266 -231.37703953 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00617241 0.00269769 Space S -0.15645291 0.06331840 Space P -0.63027734 0.15845892 ===================================== Analysis of CPU times by interactions ===================================== I S P I 32.9% S 14.3% 9.3% P 0.1% 39.7% 0.1% Initialization: 1.6% Other: 2.1% Total CPU: 403.0 seconds ===================================== gnormi= 1.00269769 gnorms= 0.06331840 gnormp= 0.15845892 gnorm= 1.22447500 ecorri= -0.00617241 ecorrs= -0.15645291 ecorrp= -0.63027734 ecorr= -0.86024516 Reference coefficients greater than 0.0500000 ============================================= 2222222222222/00\2000 0.9102417 22222222222220002/0\0 0.1756578 22222222222220/0\2000 -0.1756576 2222222222222/00/\\00 -0.0997118 222222222222/\002/0\0 0.0976605 222222222222/\/0\2000 -0.0976605 2222222222222/20\0000 -0.0879143 2222222222222/\00/0\0 0.0650428 222222222222//002\0\0 0.0640122 222222222222//\0\2000 0.0640122 2222222222222/00\/\00 0.0575687 2222222222222//\\0000 0.0572188 2222222222222/00\0020 -0.0521579 222222222222/\0/\2000 0.0505852 222222222222/\002/00\ -0.0505851 RESULTS FOR STATE 2.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00269769 -0.00617241 0.84685184 Singles 0.06331840 -0.15645290 -0.33948141 Pairs 0.15845892 -0.63027732 -1.36761559 Total 1.22447500 -0.79290263 -0.86024516 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.58413686 Nuclear energy 203.87981897 Kinetic energy 230.98441630 One electron energy -709.95628470 Two electron energy 274.63208370 Virial quotient -1.00199133 Correlation energy -0.86024516 !RSPT2 STATE 2.2 Energy -231.444382026853 Properties without orbital relaxation: !RSPT2 STATE 2.2 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.2|H|2.2> -231.318053897968 Correlation energy -0.89866307 !RSPT3 STATE 2.2 Energy -231.482799931831 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3702.89 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.01 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 33223.44 5539.20 5707.99 5470.83 5461.65 5332.89 5643.15 6.91 60.65 0.01 REAL TIME * 33344.94 SEC DISK USED * 9.84 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 3 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 382 conf 620 CSFs N elec internal: 247758 conf 969882 CSFs N-1 el internal: 162024 conf 1013778 CSFs N-2 el internal: 40398 conf 343950 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 ) Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 ) Number of active orbitals: 9 ( 0 0 0 0 4 1 2 2 ) Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 14 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -230.58413686 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.76D-05 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1013778 Number of internal configurations: 224190 Number of singly external configurations: 34991747 Number of doubly external configurations: 4143829 Total number of contracted configurations: 39359766 Total number of uncontracted configurations: 3492477049 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.20D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66230302 Zeroth-order valence energy: -15.11293311 Zeroth-order total energy: -105.89541715 First-order energy: -124.68871971 Diagonal Coupling coefficients finished. Storage:89339786 words, CPU-Time: 4.58 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4458698 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.06231639 -0.01869492 -230.60283178 -0.01869492 -0.77977512 0.62D-01 0.15D+00 136.77 2 1 1 1.22058843 -0.85838946 -231.44252632 -0.83969454 -0.00117391 0.94D-04 0.14D-03 180.50 3 1 1 1.22428426 -0.86017716 -231.44431402 -0.00178771 -0.00037466 0.12D-05 0.39D-06 223.99 4 1 1 1.22446076 -0.86023399 -231.44437085 -0.00005683 -0.00000823 0.66D-08 0.99D-08 267.34 5 1 1 1.22446530 -0.86023540 -231.44437226 -0.00000141 -0.00000285 0.18D-09 0.86D-10 310.75 6 1 1 1.22446606 -0.86023562 -231.44437248 -0.00000022 -0.00000013 0.26D-11 0.24D-11 354.04 7 1 1 1.22446610 -0.86023563 -231.44437249 -0.00000001 -0.00000003 0.67D-13 0.49D-13 397.29 Energies without level shift correction: 7 1 1 1.22446610 -0.79289580 -231.37703266 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00617216 0.00269736 Space S -0.15644607 0.06330898 Space P -0.63027757 0.15845976 ===================================== Analysis of CPU times by interactions ===================================== I S P I 31.4% S 14.6% 9.4% P 0.1% 40.5% 0.1% Initialization: 1.7% Other: 2.1% Total CPU: 397.3 seconds ===================================== gnormi= 1.00269736 gnorms= 0.06330898 gnormp= 0.15845976 gnorm= 1.22446610 ecorri= -0.00617216 ecorrs= -0.15644607 ecorrp= -0.63027757 ecorr= -0.86023563 Reference coefficients greater than 0.0500000 ============================================= 2222222222222/002\000 0.9102458 22222222222220/02\000 0.1756512 2222222222222000/20\0 0.1756432 222222222222/\00/20\0 0.0976607 222222222222/\/02\000 0.0976606 2222222222222/000\020 -0.0879161 2222222222222/0002\00 0.0814138 2222222222222/0020\00 -0.0814137 2222222222222/000\0/\ 0.0683073 222222222222//00\\/\0 -0.0674878 222222222222//00\20\0 0.0640131 222222222222//\02\000 -0.0640127 2222222222222/200\000 -0.0521581 2222222222222//0\00\0 0.0521514 222222222222/\00/200\ -0.0505847 222222222222/\0/2\000 -0.0505847 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00269736 -0.00617216 0.84684289 Singles 0.06330898 -0.15644607 -0.33946575 Pairs 0.15845976 -0.63027755 -1.36761277 Total 1.22446610 -0.79289577 -0.86023563 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.58413686 Nuclear energy 203.87981897 Kinetic energy 230.98443891 One electron energy -709.95631966 Two electron energy 274.63212820 Virial quotient -1.00199119 Correlation energy -0.86023563 !RSPT2 STATE 1.3 Energy -231.444372490945 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.3|H|1.3> -231.318059490721 Correlation energy -0.89866338 !RSPT3 STATE 1.3 Energy -231.482800243005 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3702.89 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.01 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 38792.78 5569.34 5539.20 5707.99 5470.83 5461.65 5332.89 5643.15 6.91 60.65 0.01 REAL TIME * 38931.64 SEC DISK USED * 9.84 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 3 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 382 conf 620 CSFs N elec internal: 247758 conf 969882 CSFs N-1 el internal: 162024 conf 1013778 CSFs N-2 el internal: 40398 conf 343950 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 ) Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 ) Number of active orbitals: 9 ( 0 0 0 0 4 1 2 2 ) Number of external orbitals: 387 ( 70 58 71 59 35 29 37 28 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 14 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -230.57872767 1 -230.58413686 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.49D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1013778 Number of internal configurations: 224190 Number of singly external configurations: 34991747 Number of doubly external configurations: 4143829 Total number of contracted configurations: 39359766 Total number of uncontracted configurations: 3492477049 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.63D-02 FXMAX= 0.74D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66230302 Zeroth-order valence energy: -13.02834665 Zeroth-order total energy: -103.81083070 First-order energy: -126.76789698 Diagonal Coupling coefficients finished. Storage:89339786 words, CPU-Time: 4.09 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4458698 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.07380257 -0.02214077 -230.60086844 -0.02214077 -0.83690954 0.74D-01 0.17D+00 141.28 2 1 2 1.24185173 -0.90671821 -231.48544588 -0.88457744 0.00218373 0.11D-03 0.27D-03 183.68 3 1 2 1.23920224 -0.90685399 -231.48558166 -0.00013577 -0.00070849 0.42D-05 0.90D-06 226.02 4 1 2 1.23931601 -0.90689781 -231.48562548 -0.00004382 0.00003005 0.19D-07 0.59D-07 268.26 5 1 2 1.23931556 -0.90689783 -231.48562550 -0.00000002 -0.00000812 0.17D-08 0.33D-09 310.33 Energies without level shift correction: 5 1 2 1.23931556 -0.83510316 -231.41383083 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00571607 0.00249943 Space S -0.17440936 0.07195793 Space P -0.65497773 0.16485820 ===================================== Analysis of CPU times by interactions ===================================== I S P I 41.9% S 12.5% 7.7% P 0.1% 33.7% 0.1% Initialization: 2.0% Other: 1.9% Total CPU: 310.3 seconds ===================================== gnormi= 1.00249943 gnorms= 0.07195793 gnormp= 0.16485820 gnorm= 1.23931556 ecorri= -0.00571607 ecorrs= -0.17440936 ecorrp= -0.65497773 ecorr= -0.90689783 Reference coefficients greater than 0.0500000 ============================================= 2222222222222000/20\0 0.6803642 22222222222220/02\000 -0.6803585 222222222222/0/0\20\0 -0.1146182 222222222222/0002\020 -0.0935858 222222222222/0202\000 0.0935849 222222222222/0\0/20\0 -0.0661746 2222222222222000/\/0\ -0.0529070 RESULTS FOR STATE 2.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00249943 -0.00571606 0.89448351 Singles 0.07195793 -0.17440955 -0.37880722 Pairs 0.16485820 -0.65497814 -1.42257411 Total 1.23931556 -0.83510375 -0.90689783 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.57872767 Nuclear energy 203.87981897 Kinetic energy 231.28235987 One electron energy -712.72124293 Two electron energy 277.35579845 Virial quotient -1.00087886 Correlation energy -0.90689783 !RSPT2 STATE 2.3 Energy -231.485625497561 Properties without orbital relaxation: !RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.3|H|2.3> -231.336688530034 Correlation energy -0.93935365 !RSPT3 STATE 2.3 Energy -231.518081323932 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3702.89 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.01 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT CPU TIMES * 44176.22 5383.44 5569.34 5539.20 5707.99 5470.83 5461.65 5332.89 5643.15 6.91 60.65 REAL TIME * 44328.29 SEC DISK USED * 9.84 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -231.518081323932 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 -231.51808132 -231.48280024 -231.48279993 -231.76336876 -231.52181037 -231.48518174 -231.48519316 -231.76362194 ********************************************************************************************************************************** Molpro calculation terminated