Working directory : /state/partition1/1195477/molpro.yhEDXpNqY1/ Global scratch directory : /state/partition1/1195477/molpro.yhEDXpNqY1/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195477/molpro.yhEDXpNqY1/ 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= 0.00 sec ***,benzene, CASPT3(6,9)/aug-cc-pVTZ 1A1g and triplet 1E1u calculation memory,2000,m file,2,benz_sa3cas9_avtz_3e1u.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,42,2,2 wf,42,3,2 state,2 weight,0,1 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,2,2} {RS3,shift=0.3 wf,42,3,2 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,2,2} {RS3,shift=0.3,ipea=0.25 wf,42,3,2 state,1,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.08 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, CASPT3(6,9)/aug-cc-pVTZ 1A1g and triplet 1E1u calculation 64 bit serial version DATE: 17-Jan-22 TIME: 18:11:55 ********************************************************************************************************************************** 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_sa3cas9_avtz_3e1u.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(2:4) = 0.00000000 0.00000000 0.00000000 _DMY(2:4) = 0.00000000 0.00000000 0.00000000 _DMZ(2:4) = 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(1:4) = -230.85630186 -230.67807526 -230.71463170 -230.67807526 _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(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMX_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000 _TRDMX(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 _TRDMZ(1:6) = -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 * 0.12 0.01 REAL TIME * 0.18 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: 19.37 SEC, REAL TIME: 23.43 SEC SORT2 READ 471524302. AND WROTE 471524312. INTEGRALS IN 18382 RECORDS. CPU TIME: 4.94 SEC, REAL TIME: 7.03 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 * 60.93 60.80 0.01 REAL TIME * 70.26 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=Triplet Space symmetry=2 Number of states: 1 Number of CSFs: 852 (1128 determinants, 4536 intermediate states) State symmetry 3 Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=3 Number of states: 2 Number of CSFs: 858 (1140 determinants, 4536 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: 0.33333 Weight factors for state symmetry 2: 0.33333 Weight factors for state symmetry 3: 0.00000 0.33333 Number of orbital rotations: 1483 ( 0 closed/active, 1184 closed/virtual, 0 active/active, 299 active/virtual ) Total number of variables: 6691 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 57 0 -230.73748412 -230.73748412 -0.00000000 0.00002223 0.00000000 0.00000003 0.77E-05 4.14 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.27E-08) Final energy: -230.73748412 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.57794 3 1 s 0.81733 2.1 2.00000 0.00000 1 1 s 0.81639 3 1 s -0.57728 3.1 2.00000 0.00000 1 2 s 0.51715 3 2 s 0.73136 4.1 2.00000 0.00000 1 2 s 0.59299 3 2 s -0.41931 3 1 px 0.35241 3 1 py 0.42664 7 1 s -0.28441 11 1 s 0.40222 5.1 2.00000 0.00000 1 1 py -0.41479 3 1 px 0.50801 3 1 py -0.29330 7 1 s -0.56691 11 1 s -0.40087 6.1 2.00000 0.00000 1 4 s -0.27704 1 1 py -0.48211 3 1 py 0.76393 7 1 s 0.41230 11 1 s -0.58308 1.2 2.00000 0.00000 3 1 s 1.00107 2.2 2.00000 0.00000 3 2 s 0.90251 7 1 s 0.33239 7 3 s -0.26250 3.2 2.00000 0.00000 1 1 px -0.59759 3 1 px 0.42256 3 1 py 0.73189 4.2 2.00000 0.00000 3 4 s -0.26136 3 1 px 0.60500 3 1 py -0.50164 7 1 s -0.72319 1.3 2.00000 0.00000 1 1 s 0.81737 3 1 s 0.57797 2.3 2.00000 0.00000 1 1 s -0.57801 3 1 s 0.81744 3.3 2.00000 0.00000 1 2 s 0.73690 3 2 s 0.52106 11 1 s -0.27140 4.3 2.00000 0.00000 1 2 s -0.34415 1 4 s -0.33850 1 5 s -0.36375 1 1 py -0.27732 3 2 s 0.48670 3 4 s 0.47871 3 5 s 0.51442 3 1 px -0.33964 7 1 s 0.69413 7 3 s -0.34073 11 1 s 0.49082 5.3 2.00000 0.00000 1 1 py 0.63259 3 1 px -0.50164 7 1 s 0.41753 11 1 s -0.59048 1.4 2.00000 0.00000 3 1 s 0.99987 2.4 2.00000 0.00000 1 1 px 0.44555 3 2 s -0.72626 3 1 py -0.35241 7 1 s -0.49262 3.4 2.00000 0.00000 1 1 px -0.55953 3 4 s -0.33931 3 1 px 0.70918 7 1 s -0.71412 7 3 s 0.28005 1.5 1.00000 0.00000 1 1 pz 0.45458 3 1 pz 0.64288 2.5 1.00000 0.00000 1 1 pz 0.79798 3 1 pz -0.56426 3.5 1.00000 0.00000 1 1 pz -0.59618 1 3 pz 0.37711 3 1 pz -0.84313 3 3 pz 0.53331 4.5 1.00000 0.00000 1 1 pz -0.90867 1 3 pz 0.59911 1 4 pz 0.99751 3 1 pz 0.64253 3 3 pz -0.42363 3 4 pz -0.70535 1.6 1.00000 0.00000 3 1 pz 0.86070 1.7 1.00000 0.00000 1 1 pz 0.70276 3 1 pz 0.49693 2.7 1.00000 0.00000 1 1 pz -0.75241 1 3 pz -0.35313 3 1 pz 1.06407 3 3 pz 0.49940 1.8 1.00000 0.00000 3 1 pz 0.97733 3 4 pz 0.27429 2.8 1.00000 0.00000 1 3 d1+ -0.25233 3 1 pz -1.11289 3 3 pz 0.73375 3 4 pz 1.22170 CI Coefficients of symmetry 1 ============================= 2000 2 20 00 0.94114985 2000 0 20 20 -0.13916323 2200 2 00 00 -0.13916323 2a00 b a0 b0 0.08910838 2b00 a b0 a0 0.08910838 2b00 a a0 b0 -0.07916464 2a00 b b0 a0 -0.07916464 a000 b 2a b0 0.06145813 b000 a 2b a0 0.06145813 ba00 2 ab 00 -0.06145813 ab00 2 ba 00 -0.06145813 Energy: -230.85630187 CI Coefficients of symmetry 2 ============================= 2000 2 a0 a0 0.65002145 2a00 a 20 00 0.65002144 aa00 2 b0 a0 0.16594846 2b00 a aa 00 -0.13661614 a000 a 20 20 -0.11118016 2000 0 2a a0 0.10863942 2a00 b aa 00 0.10814888 aa00 2 a0 b0 -0.10574446 ba00 2 a0 a0 -0.09650124 2a00 a ab 00 0.06916153 Energy: -230.67807525 CI Coefficients of symmetry 3 ============================= 2000 a 20 a0 0.66172107 0.65002142 2a00 2 a0 00 0.66172103 -0.65002146 a000 2 2a 00 0.18458646 -0.00000001 aa00 b 20 a0 -0.00000000 -0.16594846 2000 a aa b0 0.00000000 0.13661614 2200 a 00 a0 -0.11680049 -0.04809991 2a00 0 a0 20 -0.11680048 0.04809992 a200 2 a0 00 0.04958188 -0.11118016 2a00 2 0a 00 -0.05753564 0.10863942 2000 a ba a0 -0.05753565 -0.10814888 ab00 a 20 a0 0.04958189 0.10574446 ba00 a 20 a0 0.00000000 0.09650124 ba00 a ab a0 -0.07322101 0.00000000 2000 a ab a0 0.00000000 -0.06916153 ab00 a ba a0 -0.05996293 -0.05603332 aa00 b aa b0 -0.05996293 0.02772362 a000 0 2a 20 -0.05936153 -0.00298978 a200 2 0a 00 -0.05936152 0.03129948 2000 b aa a0 0.05753564 0.04069427 2a00 0 2a 00 0.05753564 -0.04020373 Energy: -230.71463170 -230.67807525 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -230.856301867451 Nuclear energy 203.87981897 Kinetic energy 230.76474332 One electron energy -714.64824605 Two electron energy 279.91212521 Virial ratio 2.00039676 !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 -230.678075252988 Nuclear energy 203.87981897 Kinetic energy 230.97540575 One electron energy -714.01666127 Two electron energy 279.45876704 Virial ratio 1.99871272 !MCSCF STATE 1.2 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 -230.714631696759 Nuclear energy 203.87981897 Kinetic energy 231.06341546 One electron energy -714.25780860 Two electron energy 279.66335793 Virial ratio 1.99849053 !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 -230.678075252806 Nuclear energy 203.87981897 Kinetic energy 230.97540575 One electron energy -714.01666126 Two electron energy 279.45876704 Virial ratio 1.99871272 !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 PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -11.22433 1 1 s 0.57794 3 1 s 0.81733 2.1 2.00000 -11.22256 1 1 s 0.81639 3 1 s -0.57728 3.1 2.00000 -1.14730 1 2 s 0.51715 3 2 s 0.73136 4.1 2.00000 -0.82065 1 2 s 0.59299 3 2 s -0.41931 3 1 px 0.35241 3 1 py 0.42664 7 1 s -0.28441 11 1 s 0.40222 5.1 2.00000 -0.70697 1 1 py -0.41479 3 1 px 0.50801 3 1 py -0.29330 7 1 s -0.56691 11 1 s -0.40087 6.1 2.00000 -0.49045 1 4 s -0.27704 1 1 py -0.48211 3 1 py 0.76393 7 1 s 0.41230 11 1 s -0.58308 1.2 2.00000 -11.22377 3 1 s 1.00107 2.2 2.00000 -1.01008 3 2 s 0.90251 7 1 s 0.33239 7 3 s -0.26250 3.2 2.00000 -0.61507 1 1 px -0.59759 3 1 px 0.42256 3 1 py 0.73189 4.2 2.00000 -0.58475 3 4 s -0.26136 3 1 px 0.60500 3 1 py -0.50164 7 1 s -0.72319 1.3 2.00000 -11.22377 1 1 s 0.81737 3 1 s 0.57797 2.3 2.00000 -11.22196 1 1 s -0.57801 3 1 s 0.81744 3.3 2.00000 -1.01008 1 2 s 0.73690 3 2 s 0.52106 11 1 s -0.27140 4.3 2.00000 -0.63945 1 2 s -0.34415 1 4 s -0.33850 1 5 s -0.36375 1 1 py -0.27732 3 2 s 0.48670 3 4 s 0.47871 3 5 s 0.51442 3 1 px -0.33964 7 1 s 0.69413 7 3 s -0.34073 11 1 s 0.49082 5.3 2.00000 -0.58475 1 1 py 0.63259 3 1 px -0.50164 7 1 s 0.41753 11 1 s -0.59048 1.4 2.00000 -11.22256 3 1 s 0.99987 2.4 2.00000 -0.82065 1 1 px 0.44555 3 2 s -0.72626 3 1 py -0.35241 7 1 s -0.49262 3.4 2.00000 -0.49045 1 1 px -0.55953 3 4 s -0.33931 3 1 px 0.70918 7 1 s -0.71412 7 3 s 0.28005 1.5 1.92160 -0.47720 1 1 pz 0.44962 3 1 pz 0.63585 2.5 0.38809 0.08585 1 1 pz 0.64852 1 4 pz 0.37491 3 1 pz -0.45857 3 4 pz -0.26510 3.5 0.00532 0.49144 1 1 pz -0.59994 1 3 pz 0.37739 3 1 pz -0.84844 3 3 pz 0.53371 4.5 0.01300 0.58348 1 1 pz -1.02072 1 3 pz 0.57156 1 4 pz 0.95112 3 1 pz 0.72176 3 3 pz -0.40415 3 4 pz -0.67254 1.6 1.60348 -0.29190 3 1 pz 0.86070 1.7 1.60348 -0.29190 1 1 pz 0.70276 3 1 pz 0.49693 2.7 0.06393 0.38669 1 1 pz -0.75241 1 3 pz -0.35313 3 1 pz 1.06407 3 3 pz 0.49940 1.8 0.38809 0.08585 3 1 pz 0.79427 3 3 pz 0.27329 3 4 pz 0.45917 2.8 0.01300 0.58348 3 1 pz -1.25013 3 3 pz 0.70002 3 4 pz 1.16488 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 0.94106367 2200 2 00 00 -0.12883905 2000 0 20 20 -0.12883905 2a00 b a0 b0 0.08267910 2b00 a b0 a0 0.08267910 2b00 a a0 b0 -0.07586722 2a00 b b0 a0 -0.07586722 a000 b 2a b0 0.05866695 b000 a 2b a0 0.05866695 ba00 2 ab 00 -0.05866695 ab00 2 ba 00 -0.05866695 Energy: -230.85630187 CI Coefficients of symmetry 2 ============================= 2000 2 a0 a0 0.64678822 2a00 a 20 00 0.64678821 aa00 2 b0 a0 0.15992052 2b00 a aa 00 -0.13280735 2000 0 2a a0 0.10698637 2a00 b aa 00 0.10674922 a000 a 20 20 -0.10460623 aa00 2 a0 b0 -0.09934726 ba00 2 a0 a0 -0.09228478 2000 2 a0 0a -0.07100097 200a a 20 00 -0.07100097 2a00 a ab 00 0.06581850 Energy: -230.67807525 CI Coefficients of symmetry 3 ============================= 2000 a 20 a0 0.65265102 0.64678820 2a00 2 a0 00 0.65265098 -0.64678824 a000 2 2a 00 0.18454246 -0.00000001 aa00 b 20 a0 -0.00000000 -0.15992052 2000 a aa b0 0.00000000 0.13280736 2000 a 20 0a -0.10895233 -0.07100096 200a 2 a0 00 -0.10895233 0.07100097 2a00 2 0a 00 -0.05740923 0.10698637 2200 a 00 a0 -0.10692777 -0.04415369 2a00 0 a0 20 -0.10692777 0.04415370 2000 a ba a0 -0.05740924 -0.10674922 a200 2 a0 00 0.04646531 -0.10460622 ab00 a 20 a0 0.04646531 0.09934726 ba00 a 20 a0 0.00000000 0.09228478 ba00 a ab a0 -0.06895394 0.00000000 2000 a ab a0 -0.00000000 -0.06581850 2000 b aa a0 0.05740923 0.03976036 2a00 0 2a 00 0.05740923 -0.03952322 ab00 a ba a0 -0.05599534 -0.05276576 aa00 b aa b0 -0.05599533 0.02618875 a000 0 2a 20 -0.05521743 -0.00309292 a200 2 0a 00 -0.05521743 0.02966994 Energy: -230.71463170 -230.67807525 ********************************************************************************************************************************** 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 * 67.78 6.85 60.80 0.01 REAL TIME * 78.18 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: 2.63 sec, npass= 1 Memory used: 5.31 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -230.85630187 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.19D-04 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= 0.93D-02 FXMAX= 0.43D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66186486 Zeroth-order valence energy: -19.81658725 Zeroth-order total energy: -110.59863313 First-order energy: -120.25766874 Diagonal Coupling coefficients finished. Storage:92485025 words, CPU-Time: 4.22 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 1.06578398 -0.01973519 -230.87603706 -0.01973519 -0.81226966 0.66D-01 0.16D+00 75.96 2 1 1 1.22986782 -0.87985519 -231.73615705 -0.86011999 0.00206590 0.13D-03 0.26D-03 119.01 3 1 1 1.22858392 -0.88051024 -231.73681211 -0.00065506 -0.00076669 0.58D-05 0.18D-05 162.10 4 1 1 1.22872300 -0.88056931 -231.73687117 -0.00005906 0.00003980 0.53D-07 0.12D-06 205.03 5 1 1 1.22872065 -0.88056901 -231.73687088 0.00000030 -0.00001356 0.45D-08 0.14D-08 247.82 6 1 1 1.22872281 -0.88056967 -231.73687154 -0.00000066 0.00000087 0.64D-10 0.13D-09 290.56 Energies without level shift correction: 6 1 1 1.22872281 -0.81195283 -231.66825470 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00496883 0.00215331 Space S -0.16209166 0.06425936 Space P -0.64489234 0.16231015 ===================================== Analysis of CPU times by interactions ===================================== I S P I 21.1% S 16.7% 10.5% P 0.1% 45.6% 0.1% Initialization: 3.3% Other: 2.5% Total CPU: 290.6 seconds ===================================== gnormi= 1.00215331 gnorms= 0.06425936 gnormp= 0.16231015 gnorm= 1.22872281 ecorri= -0.00496883 ecorrs= -0.16209166 ecorrp= -0.64489234 ecorr= -0.88056967 Reference coefficients greater than 0.0500000 ============================================= 222222222222200022000 0.9410637 2222222222222/00\/0\0 0.1585462 222222222222220020000 -0.1288392 222222222222200002020 -0.1288389 222222222222/000\2/\0 0.0990214 222222222222/\002/\00 0.0769796 222222222222//002\\00 0.0698957 2222222222222/0\20000 0.0599128 2222222222222000020/\ 0.0599127 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 0.00215331 -0.00496883 0.86979174 Singles 0.06425936 -0.16209155 -0.35157942 Pairs 0.16231015 -0.64489202 -1.39878199 Total 1.22872281 -0.81195241 -0.88056967 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.85630187 Nuclear energy 203.87981897 Kinetic energy 231.21903984 One electron energy -714.08108622 Two electron energy 278.46439570 Virial quotient -1.00223957 Correlation energy -0.88056967 !RSPT2 STATE 1.1 Energy -231.736871541641 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> -231.595895615860 Correlation energy -0.90875552 !RSPT3 STATE 1.1 Energy -231.765057383546 ********************************************************************************************************************************** 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 * 5624.39 5556.61 6.85 60.80 0.01 REAL TIME * 5650.95 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: 2 Triplet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 364 conf 852 CSFs N elec internal: 240738 conf 1691436 CSFs N-1 el internal: 157278 conf 1912998 CSFs N-2 el internal: 38862 conf 663654 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 1 -230.67807525 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.11D-03 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1912998 Number of internal configurations: 393324 Number of singly external configurations: 65712122 Number of doubly external configurations: 4143829 Total number of contracted configurations: 70249275 Total number of uncontracted configurations: 6744150122 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.63D-02 FXMAX= 0.22D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66186486 Zeroth-order valence energy: -19.49943211 Zeroth-order total energy: -110.28147799 First-order energy: -120.39659726 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 6.54 seconds. Energy denominators for pairs finished in 0 passes. Storage: 5572409 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 1.07356888 -0.02207066 -230.70014592 -0.02207066 -0.81889203 0.74D-01 0.17D+00 133.04 2 1 1 1.24050883 -0.89167597 -231.56975122 -0.86960530 0.00131924 0.14D-03 0.35D-03 204.06 3 1 1 1.24036898 -0.89285879 -231.57093404 -0.00118282 -0.00094854 0.12D-04 0.24D-05 274.82 4 1 1 1.24051633 -0.89292981 -231.57100507 -0.00007102 0.00003837 0.90D-07 0.39D-06 345.31 5 1 1 1.24052633 -0.89293372 -231.57100898 -0.00000391 -0.00002222 0.26D-07 0.29D-08 415.64 6 1 1 1.24052944 -0.89293470 -231.57100996 -0.00000098 0.00000095 0.17D-09 0.14D-08 485.95 7 1 1 1.24053032 -0.89293497 -231.57101022 -0.00000027 -0.00000079 0.13D-09 0.81D-11 556.29 Energies without level shift correction: 7 1 1 1.24053032 -0.82077587 -231.49885113 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00488619 0.00225854 Space S -0.16696321 0.07275391 Space P -0.64892648 0.16551786 ===================================== Analysis of CPU times by interactions ===================================== I S P I 20.8% S 16.9% 22.0% P 0.0% 36.3% 0.1% Initialization: 1.6% Other: 2.2% Total CPU: 556.3 seconds ===================================== gnormi= 1.00225854 gnorms= 0.07275391 gnormp= 0.16551786 gnorm= 1.24053032 ecorri= -0.00488619 ecorrs= -0.16696321 ecorrp= -0.64892648 ecorr= -0.89293497 Reference coefficients greater than 0.0500000 ============================================= 2222222222222/00/2000 0.6467885 22222222222220002/0/0 0.6467880 2222222222222/00\//00 0.1693920 222222222222//002\0/0 0.1553035 222222222222//002/0\0 -0.1147164 222222222222200002//0 0.1069864 222222222222/000/2020 -0.1046063 222222222222/\002/0/0 0.0876786 2222222222222/00//\00 0.0760007 222222222222200//2000 -0.0710009 22222222222220002/00/ -0.0710009 222222222222/000\//20 -0.0533718 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00225854 -0.00488619 0.88230345 Singles 0.07275391 -0.16696320 -0.36328378 Pairs 0.16551786 -0.64892649 -1.41195464 Total 1.24053032 -0.82077587 -0.89293497 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.67807525 Nuclear energy 203.87981897 Kinetic energy 231.50190226 One electron energy -713.67207010 Two electron energy 278.22124091 Virial quotient -1.00029852 Correlation energy -0.89293497 !RSPT2 STATE 1.2 Energy -231.571010220638 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.2|H|1.2> -231.412113761355 Correlation energy -0.91059711 !RSPT3 STATE 1.2 Energy -231.588672363915 ********************************************************************************************************************************** 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 * 13455.66 7831.27 5556.61 6.85 60.80 0.01 REAL TIME * 13511.78 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: 3 Triplet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 382 conf 858 CSFs N elec internal: 246402 conf 1711980 CSFs N-1 el internal: 162024 conf 1911222 CSFs N-2 el internal: 40398 conf 669342 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -230.67807525 1 -230.71463170 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.12D-03 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1911222 Number of internal configurations: 398442 Number of singly external configurations: 65654343 Number of doubly external configurations: 4143829 Total number of contracted configurations: 70196614 Total number of uncontracted configurations: 6802612932 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.63D-02 FXMAX= 0.22D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66186486 Zeroth-order valence energy: -19.49943182 Zeroth-order total energy: -110.28147771 First-order energy: -120.39659755 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 6.63 seconds. Energy denominators for pairs finished in 0 passes. Storage: 5648614 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 1.07356893 -0.02207068 -230.70014593 -0.02207068 -0.81889211 0.74D-01 0.17D+00 288.55 2 1 2 1.24050893 -0.89167611 -231.56975137 -0.86960544 0.00131922 0.14D-03 0.35D-03 360.00 3 1 2 1.24036910 -0.89285901 -231.57093426 -0.00118289 -0.00094845 0.12D-04 0.24D-05 431.22 4 1 2 1.24051645 -0.89293003 -231.57100529 -0.00007102 0.00003836 0.90D-07 0.39D-06 502.12 5 1 2 1.24052645 -0.89293395 -231.57100920 -0.00000391 -0.00002222 0.26D-07 0.29D-08 573.10 6 1 2 1.24052956 -0.89293492 -231.57101018 -0.00000098 0.00000095 0.17D-09 0.14D-08 643.84 7 1 2 1.24053044 -0.89293519 -231.57101044 -0.00000027 -0.00000079 0.13D-09 0.81D-11 714.50 Energies without level shift correction: 7 1 2 1.24053044 -0.82077606 -231.49885131 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00488634 0.00225868 Space S -0.16696319 0.07275390 Space P -0.64892652 0.16551785 ===================================== Analysis of CPU times by interactions ===================================== I S P I 37.9% S 13.2% 17.2% P 0.0% 28.5% 0.1% Initialization: 1.3% Other: 1.7% Total CPU: 714.5 seconds ===================================== gnormi= 1.00225868 gnorms= 0.07275390 gnormp= 0.16551785 gnorm= 1.24053044 ecorri= -0.00488634 ecorrs= -0.16696319 ecorrp= -0.64892652 ecorr= -0.89293519 Reference coefficients greater than 0.0500000 ============================================= 2222222222222/002/000 -0.6467882 2222222222222000/20/0 0.6467882 222222222222//00\20/0 -0.2088074 2222222222222000///\0 0.1533525 2222222222222/0020/00 0.1069869 222222222222/2002/000 -0.1046068 2222222222222000/\//0 -0.1035977 222222222222200/2/000 0.0710010 2222222222222000/200/ -0.0710010 222222222222//00/\\/0 0.0550582 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 0.00225868 -0.00488634 0.88230334 Singles 0.07275390 -0.16696318 -0.36328376 Pairs 0.16551785 -0.64892654 -1.41195477 Total 1.24053044 -0.82077606 -0.89293519 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.67807525 Nuclear energy 203.87981897 Kinetic energy 231.50190551 One electron energy -713.67207581 Two electron energy 278.22124640 Virial quotient -1.00029851 Correlation energy -0.89293519 !RSPT2 STATE 2.3 Energy -231.571010441074 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> -231.412114098337 Correlation energy -0.91059762 !RSPT3 STATE 2.3 Energy -231.588672870176 ********************************************************************************************************************************** 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 * 21864.66 8409.00 7831.27 5556.61 6.85 60.80 0.01 REAL TIME * 21950.38 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: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -230.85630187 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.19D-04 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= 0.93D-02 FXMAX= 0.43D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66186486 Zeroth-order valence energy: -12.43016280 Zeroth-order total energy: -103.21220868 First-order energy: -127.64409318 Diagonal Coupling coefficients finished. Storage:92485025 words, CPU-Time: 4.56 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 1.06260494 -0.01878148 -230.87508335 -0.01878148 -0.80788665 0.63D-01 0.16D+00 77.43 2 1 1 1.22583035 -0.87431876 -231.73062063 -0.85553728 0.00201116 0.12D-03 0.24D-03 120.82 3 1 1 1.22456789 -0.87494211 -231.73124397 -0.00062335 -0.00073783 0.52D-05 0.17D-05 164.03 4 1 1 1.22470003 -0.87499802 -231.73129988 -0.00005591 0.00003798 0.47D-07 0.11D-06 207.25 5 1 1 1.22469728 -0.87499756 -231.73129943 0.00000046 -0.00001264 0.37D-08 0.12D-08 250.44 6 1 1 1.22469933 -0.87499819 -231.73130005 -0.00000063 0.00000080 0.49D-10 0.10D-09 293.48 Energies without level shift correction: 6 1 1 1.22469933 -0.80758839 -231.66389026 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00487074 0.00205379 Space S -0.15899534 0.06119255 Space P -0.64372231 0.16145299 ===================================== Analysis of CPU times by interactions ===================================== I S P I 22.3% S 16.9% 10.5% P 0.1% 45.3% 0.1% Initialization: 2.3% Other: 2.5% Total CPU: 293.5 seconds ===================================== gnormi= 1.00205379 gnorms= 0.06119255 gnormp= 0.16145299 gnorm= 1.22469933 ecorri= -0.00487074 ecorrs= -0.15899534 ecorrp= -0.64372231 ecorr= -0.87499819 Reference coefficients greater than 0.0500000 ============================================= 222222222222200022000 0.9410637 2222222222222/00\/0\0 0.1585462 222222222222220020000 -0.1288392 222222222222200002020 -0.1288389 222222222222/000\2/\0 0.0990214 222222222222/\002/\00 0.0769796 222222222222//002\\00 0.0698957 2222222222222/0\20000 0.0599128 2222222222222000020/\ 0.0599127 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 0.00205379 -0.00487074 0.86444317 Singles 0.06119255 -0.15899524 -0.34453341 Pairs 0.16145299 -0.64372203 -1.39490795 Total 1.22469933 -0.80758801 -0.87499819 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.85630187 Nuclear energy 203.87981897 Kinetic energy 231.22273801 One electron energy -714.11009722 Two electron energy 278.49897819 Virial quotient -1.00219945 Correlation energy -0.87499819 !RSPT2 STATE 1.1 Energy -231.731300054755 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> -231.598274869236 Correlation energy -0.90869366 !RSPT3 STATE 1.1 Energy -231.764995522685 ********************************************************************************************************************************** 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 * 27540.62 5675.96 8409.00 7831.27 5556.61 6.85 60.80 0.01 REAL TIME * 27642.14 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) 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: 2 Triplet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 364 conf 852 CSFs N elec internal: 240738 conf 1691436 CSFs N-1 el internal: 157278 conf 1912998 CSFs N-2 el internal: 38862 conf 663654 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 1 -230.67807525 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.11D-03 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1912998 Number of internal configurations: 393324 Number of singly external configurations: 65712122 Number of doubly external configurations: 4143829 Total number of contracted configurations: 70249275 Total number of uncontracted configurations: 6744150122 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.63D-02 FXMAX= 0.22D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66186486 Zeroth-order valence energy: -12.44511161 Zeroth-order total energy: -103.22715749 First-order energy: -127.45091776 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 7.89 seconds. Energy denominators for pairs finished in 0 passes. Storage: 5572409 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 1.06271987 -0.01881596 -230.69689121 -0.01881596 -0.80393456 0.63D-01 0.16D+00 136.83 2 1 1 1.22612867 -0.87246489 -231.55054014 -0.85364893 0.00128842 0.12D-03 0.28D-03 207.98 3 1 1 1.22592901 -0.87347847 -231.55155372 -0.00101358 -0.00081569 0.72D-05 0.18D-05 279.21 4 1 1 1.22606060 -0.87353784 -231.55161309 -0.00005937 0.00003183 0.54D-07 0.18D-06 349.79 5 1 1 1.22606255 -0.87353894 -231.55161420 -0.00000110 -0.00001596 0.76D-08 0.14D-08 420.24 6 1 1 1.22606501 -0.87353970 -231.55161495 -0.00000076 0.00000067 0.56D-10 0.26D-09 490.71 7 1 1 1.22606523 -0.87353977 -231.55161502 -0.00000007 -0.00000043 0.15D-10 0.19D-11 561.00 Energies without level shift correction: 7 1 1 1.22606523 -0.80572020 -231.48379545 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00459844 0.00196382 Space S -0.15680129 0.06192972 Space P -0.64432047 0.16217169 ===================================== Analysis of CPU times by interactions ===================================== I S P I 21.1% S 16.9% 21.9% P 0.0% 36.1% 0.1% Initialization: 1.8% Other: 2.1% Total CPU: 561.0 seconds ===================================== gnormi= 1.00196382 gnorms= 0.06192972 gnormp= 0.16217169 gnorm= 1.22606523 ecorri= -0.00459844 ecorrs= -0.15680129 ecorrp= -0.64432047 ecorr= -0.87353977 Reference coefficients greater than 0.0500000 ============================================= 2222222222222/00/2000 0.6467885 22222222222220002/0/0 0.6467880 2222222222222/00\//00 0.1693920 222222222222//002\0/0 0.1553035 222222222222//002/0\0 -0.1147164 222222222222200002//0 0.1069864 222222222222/000/2020 -0.1046063 222222222222/\002/0/0 0.0876786 2222222222222/00//\00 0.0760007 222222222222200//2000 -0.0710009 22222222222220002/00/ -0.0710009 222222222222/000\//20 -0.0533718 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00196382 -0.00459844 0.86356878 Singles 0.06192972 -0.15680129 -0.33999933 Pairs 0.16217169 -0.64432047 -1.39710921 Total 1.22606523 -0.80572020 -0.87353977 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.67807525 Nuclear energy 203.87981897 Kinetic energy 231.48793880 One electron energy -713.66649491 Two electron energy 278.23506091 Virial quotient -1.00027507 Correlation energy -0.87353977 !RSPT2 STATE 1.2 Energy -231.551615020623 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.2|H|1.2> -231.418739928497 Correlation energy -0.90810326 !RSPT3 STATE 1.2 Energy -231.586178515963 ********************************************************************************************************************************** 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 * 35467.37 7926.75 5675.96 8409.00 7831.27 5556.61 6.85 60.80 0.01 REAL TIME * 35598.97 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 Triplet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 382 conf 858 CSFs N elec internal: 246402 conf 1711980 CSFs N-1 el internal: 162024 conf 1911222 CSFs N-2 el internal: 40398 conf 669342 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -230.67807525 1 -230.71463170 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.12D-03 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1911222 Number of internal configurations: 398442 Number of singly external configurations: 65654343 Number of doubly external configurations: 4143829 Total number of contracted configurations: 70196614 Total number of uncontracted configurations: 6802612932 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.63D-02 FXMAX= 0.22D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66186486 Zeroth-order valence energy: -12.44511134 Zeroth-order total energy: -103.22715722 First-order energy: -127.45091803 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 7.64 seconds. Energy denominators for pairs finished in 0 passes. Storage: 5648614 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 1.06271993 -0.01881598 -230.69689123 -0.01881598 -0.80393473 0.63D-01 0.16D+00 297.91 2 1 2 1.22612891 -0.87246517 -231.55054042 -0.85364919 0.00128838 0.12D-03 0.28D-03 369.69 3 1 2 1.22592929 -0.87347884 -231.55155409 -0.00101366 -0.00081564 0.72D-05 0.18D-05 441.19 4 1 2 1.22606089 -0.87353821 -231.55161346 -0.00005937 0.00003183 0.54D-07 0.18D-06 513.87 5 1 2 1.22606284 -0.87353931 -231.55161457 -0.00000110 -0.00001596 0.76D-08 0.14D-08 586.90 6 1 2 1.22606530 -0.87354007 -231.55161532 -0.00000076 0.00000067 0.56D-10 0.26D-09 659.31 7 1 2 1.22606552 -0.87354014 -231.55161539 -0.00000007 -0.00000043 0.15D-10 0.19D-11 731.80 Energies without level shift correction: 7 1 2 1.22606552 -0.80572048 -231.48379573 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00459857 0.00196393 Space S -0.15680133 0.06192978 Space P -0.64432058 0.16217181 ===================================== Analysis of CPU times by interactions ===================================== I S P I 38.2% S 13.3% 17.1% P 0.0% 28.2% 0.1% Initialization: 1.4% Other: 1.7% Total CPU: 731.8 seconds ===================================== gnormi= 1.00196393 gnorms= 0.06192978 gnormp= 0.16217181 gnorm= 1.22606552 ecorri= -0.00459857 ecorrs= -0.15680133 ecorrp= -0.64432058 ecorr= -0.87354014 Reference coefficients greater than 0.0500000 ============================================= 2222222222222/002/000 -0.6467882 2222222222222000/20/0 0.6467882 222222222222//00\20/0 -0.2088074 2222222222222000///\0 0.1533525 2222222222222/0020/00 0.1069869 222222222222/2002/000 -0.1046068 2222222222222000/\//0 -0.1035977 222222222222200/2/000 0.0710010 2222222222222000/200/ -0.0710010 222222222222//00/\\/0 0.0550582 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 0.00196393 -0.00459857 0.86356886 Singles 0.06192978 -0.15680133 -0.33999944 Pairs 0.16217181 -0.64432059 -1.39710956 Total 1.22606552 -0.80572048 -0.87354014 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.67807525 Nuclear energy 203.87981897 Kinetic energy 231.48794006 One electron energy -713.66649642 Two electron energy 278.23506206 Virial quotient -1.00027507 Correlation energy -0.87354014 !RSPT2 STATE 2.3 Energy -231.551615389207 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> -231.418739965338 Correlation energy -0.90810352 !RSPT3 STATE 2.3 Energy -231.586178775836 ********************************************************************************************************************************** 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 * 43900.12 8432.75 7926.75 5675.96 8409.00 7831.27 5556.61 6.85 60.80 0.01 REAL TIME * 44062.35 SEC DISK USED * 9.84 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -231.586178775836 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -231.58617878 -231.58617852 -231.76499552 -231.58867287 -231.58867236 -231.76505738 -230.67807525 ********************************************************************************************************************************** Molpro calculation terminated