Working directory : /state/partition1/1197898/molpro.dkVkA9G0KP/ Global scratch directory : /state/partition1/1197898/molpro.dkVkA9G0KP/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1197898/molpro.dkVkA9G0KP/ id : irsamc Nodes nprocs compute-1-4.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 ***,C4H2, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and triplet Delta(u) states memory,2000,m file,2,c4h2_cas8_avtz_delta.wfu GEOMTYP=xyz BOHR GEOMETRY={ C 0.00000000 0.00000000 1.29447700 C 0.00000000 0.00000000 -1.29447700 C 0.00000000 0.00000000 3.58448429 C 0.00000000 0.00000000 -3.58448429 H 0.00000000 0.00000000 5.58943003 H 0.00000000 0.00000000 -5.58943003} BASIS=AVTZ INT {MULTI occ,5,2,2,0,4,2,2,0 closed,5,0,0,0,4,0,0,0 pspace,1.0 wf,26,1,0 wf,26,5,2 state,2 weight,0,1 wf,26,8,2 expec2,lzz canonical print,orbitals,civector} {RS3,shift=0.3 wf,26,1,0} {RS3,shift=0.3 wf,26,5,2 state,1,2} {RS3,shift=0.3 wf,26,8,2} {RS3,shift=0.3,ipea=0.25 wf,26,1,0} {RS3,shift=0.3,ipea=0.25 wf,26,5,2 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,26,8,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.14 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * C4H2, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and triplet Delta 64 bit serial version DATE: 05-Feb-22 TIME: 23:47:32 ********************************************************************************************************************************** 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 c4h2_cas8_avtz_delta.wfu assigned. Implementation=df Size= 19.43 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _JOULE = 0.00000000 _PLANCK = 0.00000000 _ENULL = 0.00000000 _AMU2AU = 1822.88839000 _EV = 0.03674932 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _HERTZ = 0.00000000 _HZ = 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 = 26.00000000 _PROGRAM = RS3 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.00000000 _HOMO = 1.60000000 _EHOMO = -0.37015986 _LUMO = 5.50000000 _ELUMO = 0.03481096 _EMP2 = -152.94210878 _EMP3 = -152.96670943 _ENERGC(1:2) = -152.90599702 -152.90599785 _ENERGR = -152.44508685 _ENERGU = -152.90259275 _ENERGY = -152.96670943 _ENERGY_METHOD = RS3 _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -152.52331584 _ENUC = 77.04494370 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _TROV = 1.00000000 _HMAT = -152.90599785 _VERSION = 0.20190010D+07 _DATE = 06-Aug-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/DIACETYLENE/molpro.xml _PGROUP = D2h _TIME = 14:59:33 _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 _LZLZ(1:4) = -0.00000000 4.00000000 -0.00000000 4.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 19.43 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.19 0.02 REAL TIME * 0.45 SEC DISK USED * 30.91 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 0.000000000 1.294477000 2 C 6.00 0.000000000 0.000000000 -1.294477000 3 C 6.00 0.000000000 0.000000000 3.584484290 4 C 6.00 0.000000000 0.000000000 -3.584484290 5 H 1.00 0.000000000 0.000000000 5.589430030 6 H 1.00 0.000000000 0.000000000 -5.589430030 Bond lengths in Bohr (Angstrom) 1-2 2.588954000 1-3 2.290007290 2-4 2.290007290 3-5 2.004945740 4-6 2.004945740 ( 1.370015457) ( 1.211819671) ( 1.211819671) ( 1.060971595) ( 1.060971595) Bond angles 1-2-4 179.99999829 1-3-5 180.00000000 2-1-3 179.99999829 2-4-6 180.00000000 NUCLEAR CHARGE: 26 NUMBER OF PRIMITIVE AOS: 322 NUMBER OF SYMMETRY AOS: 282 NUMBER OF CONTRACTIONS: 230 ( 49Ag + 27B3u + 27B2u + 12B1g + 49B1u + 27B2g + 27B3g + 12Au ) NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF OUTER CORE ORBITALS: 4 ( 2Ag + 0B3u + 0B2u + 0B1g + 2B1u + 0B2g + 0B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 18 ( 5Ag + 2B3u + 2B2u + 0B1g + 5B1u + 2B2g + 2B3g + 0Au ) NUCLEAR REPULSION ENERGY 77.04494370 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 EXTRA SYMMETRY OF AOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 6: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 EXTRA SYMMETRY OF AOS IN SYMMETRY 7: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 Eigenvalues of metric 1 0.636E-05 0.160E-04 0.725E-04 0.415E-03 0.611E-03 0.788E-03 0.903E-03 0.134E-02 2 0.255E-03 0.290E-02 0.612E-02 0.683E-02 0.123E-01 0.236E-01 0.522E-01 0.649E-01 3 0.255E-03 0.290E-02 0.612E-02 0.683E-02 0.123E-01 0.236E-01 0.522E-01 0.649E-01 4 0.170E-01 0.989E-01 0.131E+00 0.383E+00 0.470E+00 0.555E+00 0.763E+00 0.870E+00 5 0.929E-06 0.332E-05 0.220E-04 0.304E-04 0.793E-04 0.202E-03 0.608E-03 0.719E-03 6 0.229E-03 0.359E-03 0.790E-03 0.307E-02 0.415E-02 0.101E-01 0.140E-01 0.312E-01 7 0.229E-03 0.359E-03 0.790E-03 0.307E-02 0.415E-02 0.101E-01 0.140E-01 0.312E-01 8 0.454E-02 0.180E-01 0.516E-01 0.168E+00 0.297E+00 0.352E+00 0.678E+00 0.755E+00 Contracted 2-electron integrals neglected if value below 1.0D-14 AO integral compression algorithm 1 Integral accuracy 1.0D-14 406.323 MB (compressed) written to integral file ( 82.9%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 45905024. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 3 SEGMENT LENGTH: 15999545 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 61293224. AND WROTE 38155832. INTEGRALS IN 110 RECORDS. CPU TIME: 2.65 SEC, REAL TIME: 3.39 SEC SORT2 READ 38155832. AND WROTE 45905024. INTEGRALS IN 1550 RECORDS. CPU TIME: 2.12 SEC, REAL TIME: 2.50 SEC FILE SIZES: FILE 1: 437.7 MBYTE, FILE 4: 461.4 MBYTE, TOTAL: 899.1 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 325.40 500 700 610 900 950 970 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 19.43 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 13.89 13.70 0.02 REAL TIME * 16.43 SEC DISK USED * 876.91 MB ********************************************************************************************************************************** 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: 9 ( 5 0 0 0 4 0 0 0 ) Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 ) Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 ) State symmetry 1 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 468 (1252 determinants, 4900 intermediate states) State symmetry 2 Number of active electrons: 8 Spin symmetry=Triplet Space symmetry=5 Number of states: 2 Number of CSFs: 592 (784 determinants, 3136 intermediate states) State symmetry 3 Number of active electrons: 8 Spin symmetry=Triplet Space symmetry=8 Number of states: 1 Number of CSFs: 592 (784 determinants, 3136 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 2 1 1 1 2 1 1 2 1 1 2 2 1 1 1 2 2 1 1 1 1 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 2 1 1 1 2 1 2 1 2 1 2 1 1 2 1 1 1 1 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 6: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 7: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 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: 0.00000 0.33333 Weight factors for state symmetry 3: 0.33333 Number of orbital rotations: 600 ( 0 closed/active, 400 closed/virtual, 0 active/active, 200 active/virtual ) Total number of variables: 4204 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 8 63 0 -152.55232376 -152.55304819 -0.00072443 0.02124939 0.00003636 0.00002819 0.51E-01 0.91 2 6 29 0 -152.55304766 -152.55304767 -0.00000001 0.00011649 0.00000039 0.00000019 0.88E-04 1.71 3 4 13 0 -152.55304767 -152.55304767 0.00000000 0.00000005 0.00000001 0.00000001 0.52E-07 2.40 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.69E-08) Final energy: -152.55304767 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.99535 2.1 2.00000 0.00000 3 1 s 0.99443 3.1 2.00000 0.00000 1 2 s 0.83060 1 4 s -0.66333 1 5 s -0.31530 3 2 s 0.54722 3 4 s 0.43005 3 1 pz -0.25404 4.1 2.00000 0.00000 1 2 s -0.41846 1 4 s -0.47222 1 1 pz 0.67597 1 3 pz -0.34983 3 2 s 0.60264 3 4 s 0.37347 5 1 s 0.38735 5.1 2.00000 0.00000 1 1 pz -0.59951 3 1 pz 0.69798 5 1 s 0.67684 5 3 s -0.33975 1.2 1.00000 0.00000 1 1 px 0.71310 3 1 px 0.50193 2.2 1.00000 0.00000 1 1 px -0.58120 3 1 px 0.83836 1.3 1.00000 0.00000 1 1 py 0.71310 3 1 py 0.50193 2.3 1.00000 0.00000 1 1 py -0.58120 3 1 py 0.83836 1.5 2.00000 0.00000 1 1 s 0.99349 2.5 2.00000 0.00000 3 1 s -0.99446 3.5 2.00000 0.00000 1 2 s 0.57187 1 5 s -0.25666 1 1 pz 0.41267 3 2 s 0.75296 3 4 s -0.39353 3 1 pz -0.28938 4.5 2.00000 0.00000 1 2 s -0.33506 1 3 pz -0.75378 3 2 s 0.32048 3 4 s 1.09006 3 5 s 0.30303 3 1 pz 0.65684 3 3 pz -0.36078 5 1 s 0.75876 5 3 s -0.32786 1.6 1.00000 0.00000 1 1 px 0.54779 3 1 px 0.73040 2.6 1.00000 0.00000 1 1 px -1.15988 1 3 px -0.29911 3 1 px 0.80968 1.7 1.00000 0.00000 1 1 py 0.54779 3 1 py 0.73040 2.7 1.00000 0.00000 1 1 py -1.15988 1 3 py -0.29911 3 1 py 0.80968 CI Coefficients of symmetry 1 ============================= 20 20 20 20 0.93250973 20 22 20 00 -0.11623302 22 20 00 20 -0.11623302 2b 2a a0 b0 -0.07515029 2a 2b b0 a0 -0.07515029 20 ab 20 ba 0.06729479 20 ba 20 ab 0.06729479 ba 20 ab 20 0.06729479 ab 20 ba 20 0.06729479 20 02 20 20 -0.06267218 02 20 20 20 -0.06267218 Energy: -152.68233375 CI Coefficients of symmetry 5 ============================= 20 2a 20 a0 0.64589318 -0.65506321 2a 20 a0 20 0.64589318 0.65506321 a0 20 2a 20 -0.16823858 -0.14160616 20 a0 20 2a -0.16823858 0.14160616 2a 22 a0 00 -0.10196769 -0.07938543 22 2a 00 a0 -0.10196769 0.07938543 20 a2 20 a0 0.05028266 -0.05988979 a2 20 a0 20 0.05028266 0.05988979 2a ba a0 ab 0.05833621 0.04452222 ba 2a ab a0 0.05833621 -0.04452222 a2 20 0a 20 0.05516564 0.05135153 20 a2 20 0a 0.05516564 -0.05135153 02 2a 20 a0 -0.04718233 0.05356191 2a 02 a0 20 -0.04718233 -0.05356191 2a ab a0 ba 0.05211659 0.04765959 ab 2a ba a0 0.05211659 -0.04765959 2a aa b0 20 -0.03106618 0.05083100 aa 2a 20 b0 -0.03106618 -0.05083100 Energy: -152.51981909 -152.48840463 CI Coefficients of symmetry 8 ============================= 2a 20 20 a0 0.65506321 20 2a a0 20 0.65506321 20 a0 2a 20 -0.14160616 a0 20 20 2a -0.14160616 22 2a a0 00 -0.07938543 2a 22 00 a0 -0.07938543 2a 02 20 a0 -0.05562892 02 2a a0 20 -0.05562892 2a aa 20 b0 0.05083100 aa 2a b0 20 0.05083100 22 a0 a0 20 0.05062098 a0 22 20 a0 0.05062098 Energy: -152.48840463 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -152.682333746185 Nuclear energy 77.04494370 Kinetic energy 152.53203513 One electron energy -357.09500261 Two electron energy 127.36772517 Virial ratio 2.00098536 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.5 ===================== !MCSCF STATE 1.5 Energy -152.519819085303 Nuclear energy 77.04494370 Kinetic energy 152.79419801 One electron energy -356.82445038 Two electron energy 127.25968760 Virial ratio 1.99820426 !MCSCF STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 2.5 ===================== !MCSCF STATE 2.5 Energy -152.488404627140 Nuclear energy 77.04494370 Kinetic energy 152.76732556 One electron energy -356.81720207 Two electron energy 127.28385375 Virial ratio 1.99817421 !MCSCF STATE 2.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.8 ===================== !MCSCF STATE 1.8 Energy -152.488404627140 Nuclear energy 77.04494370 Kinetic energy 152.76732556 One electron energy -356.81720207 Two electron energy 127.28385375 Virial ratio 1.99817421 !MCSCF STATE 1.8 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 Expectation values for two-electron operators: !MCSCF expec <1.1|LZLZ|1.1> -0.000000000000 !MCSCF expec <1.5|LZLZ|1.5> -0.000000000000 !MCSCF expec <2.5|LZLZ|2.5> 4.000000000000 !MCSCF expec <1.8|LZLZ|1.8> 4.000000000000 PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -11.25078 1 1 s 0.99393 2.1 2.00000 -11.23629 3 1 s 0.99304 3.1 2.00000 -1.08206 1 2 s 0.82975 1 4 s -0.66424 1 5 s -0.31516 3 2 s 0.54845 3 4 s 0.43082 3 1 pz -0.25380 4.1 2.00000 -0.83643 1 2 s -0.42049 1 4 s -0.47004 1 1 pz 0.67131 1 3 pz -0.34845 3 2 s 0.60247 3 4 s 0.37339 5 1 s 0.39220 5.1 2.00000 -0.69323 1 1 pz -0.60460 3 1 pz 0.69779 5 1 s 0.67387 5 3 s -0.33912 1.2 1.93471 -0.46966 1 1 px 0.71388 3 1 px 0.50080 2.2 0.38277 0.08639 1 1 px -0.58024 3 1 px 0.83903 1.3 1.93471 -0.46966 1 1 py 0.71388 3 1 py 0.50080 2.3 0.38277 0.08639 1 1 py -0.58024 3 1 py 0.83903 1.5 2.00000 -11.24950 1 1 s 0.99162 2.5 2.00000 -11.23627 3 1 s -0.99259 3.5 2.00000 -1.01519 1 2 s 0.57125 1 5 s -0.25708 1 1 pz 0.41225 3 2 s 0.75355 3 4 s -0.39151 3 1 pz -0.28816 4.5 2.00000 -0.72198 1 2 s -0.33612 1 3 pz -0.75371 3 2 s 0.31908 3 4 s 1.09079 3 5 s 0.30344 3 1 pz 0.65738 3 3 pz -0.36091 5 1 s 0.75837 5 3 s -0.32798 1.6 1.62627 -0.31706 1 1 px 0.54634 3 1 px 0.73142 2.6 0.05625 0.41394 1 1 px -1.16056 1 3 px -0.29918 3 1 px 0.80877 1.7 1.62627 -0.31706 1 1 py 0.54634 3 1 py 0.73142 2.7 0.05625 0.41394 1 1 py -1.16056 1 3 py -0.29918 3 1 py 0.80877 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 ============================= 20 20 20 20 0.93233687 20 22 20 00 -0.11620854 22 20 00 20 -0.11620854 2b 2a a0 b0 -0.07512458 2a 2b b0 a0 -0.07512458 20 ab 20 ba 0.06733617 20 ba 20 ab 0.06733617 ba 20 ab 20 0.06733617 ab 20 ba 20 0.06733617 20 02 20 20 -0.06262672 02 20 20 20 -0.06262672 Energy: -152.68233375 CI Coefficients of symmetry 5 ============================= 20 2a 20 a0 0.64599012 -0.65516348 2a 20 a0 20 0.64599012 0.65516348 a0 20 2a 20 -0.16812170 -0.14148072 20 a0 20 2a -0.16812170 0.14148072 2a 22 a0 00 -0.10199800 -0.07941730 22 2a 00 a0 -0.10199800 0.07941730 a2 20 a0 20 0.04945396 0.05903780 20 a2 20 a0 0.04945396 -0.05903780 2a ba a0 ab 0.05838737 0.04458752 ba 2a ab a0 0.05838737 -0.04458752 a2 20 0a 20 0.05504292 0.05120701 20 a2 20 0a 0.05504292 -0.05120701 02 2a 20 a0 -0.04717172 0.05354161 2a 02 a0 20 -0.04717172 -0.05354161 2a ab a0 ba 0.05212854 0.04768007 ab 2a ba a0 0.05212854 -0.04768007 2a aa b0 20 -0.03107264 0.05085660 aa 2a 20 b0 -0.03107264 -0.05085660 Energy: -152.51981909 -152.48840463 CI Coefficients of symmetry 8 ============================= 2a 20 20 a0 0.65516348 20 2a a0 20 0.65516348 20 a0 2a 20 -0.14148071 a0 20 20 2a -0.14148071 22 2a a0 00 -0.07941730 2a 22 00 a0 -0.07941730 2a 02 20 a0 -0.05566527 02 2a a0 20 -0.05566527 2a aa 20 b0 0.05085659 aa 2a b0 20 0.05085659 22 a0 a0 20 0.05063801 a0 22 20 a0 0.05063801 Energy: -152.48840463 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 338.15 500 700 610 900 950 970 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 1700(1) OPER 2 9 19.43 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 16.82 2.92 13.70 0.02 REAL TIME * 19.75 SEC DISK USED * 876.91 MB ********************************************************************************************************************************** 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: 26 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 291 conf 468 CSFs N elec internal: 17947 conf 46284 CSFs N-1 el internal: 21311 conf 93252 CSFs N-2 el internal: 10069 conf 65908 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 ) Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 ) Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 ) Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 0.34 sec, npass= 1 Memory used: 0.74 MW Number of p-space configurations: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -152.68233375 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.98D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 93252 Number of internal configurations: 8748 Number of singly external configurations: 2399800 Number of doubly external configurations: 493893 Total number of contracted configurations: 2902441 Total number of uncontracted configurations: 206819184 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.14D-01 FXMAX= 0.98D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 77.04494370 Core energy: -169.55842703 Zeroth-order valence energy: -11.82002862 Zeroth-order total energy: -104.33351195 First-order energy: -48.34882180 Diagonal Coupling coefficients finished. Storage: 3891773 words, CPU-Time: 0.21 seconds. Energy denominators for pairs finished in 0 passes. Storage: 708878 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 1.04438570 -0.01331571 -152.69564946 -0.01331571 -0.43418263 0.44D-01 0.78D-01 1.71 2 1 1 1.12296352 -0.47254065 -153.15487440 -0.45922494 0.00084400 0.87D-04 0.13D-03 3.04 3 1 1 1.12248323 -0.47298689 -153.15532064 -0.00044624 -0.00041125 0.10D-05 0.41D-06 4.36 4 1 1 1.12258245 -0.47301991 -153.15535366 -0.00003301 0.00000492 0.60D-08 0.57D-08 5.68 5 1 1 1.12258207 -0.47301982 -153.15535357 0.00000008 -0.00000219 0.74D-10 0.62D-10 6.99 Energies without level shift correction: 5 1 1 1.12258207 -0.43624520 -153.11857895 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00436565 0.00190390 Space S -0.11914631 0.04381121 Space P -0.31273325 0.07686695 ===================================== Analysis of CPU times by interactions ===================================== I S P I 10.0% S 20.7% 15.9% P 0.6% 35.8% 0.9% Initialization: 11.2% Other: 5.0% Total CPU: 7.0 seconds ===================================== gnormi= 1.00190390 gnorms= 0.04381121 gnormp= 0.07686695 gnorm= 1.12258207 ecorri= -0.00436565 ecorrs= -0.11914631 ecorrp= -0.31273325 ecorr= -0.47301982 Reference coefficients greater than 0.0500000 ============================================= 2222020222020 0.9323368 2222220220020 -0.1162078 2222022222000 -0.1162078 2222/2\22/0\0 0.1013573 222/\2022/\20 -0.0882404 22220/\2220/\ -0.0882404 2222/2/22\0\0 0.0846833 22220//2220\\ -0.0804228 222//2022\\20 -0.0804228 22220/\22/\20 -0.0760381 222/\202220/\ -0.0760380 222/\/\222020 -0.0708624 2220220222020 -0.0626271 2222002222020 -0.0626271 222202022/\/\ -0.0540120 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 0.00190390 -0.00436563 0.46355254 Singles 0.04381121 -0.11914633 -0.25838024 Pairs 0.07686695 -0.31273327 -0.67819213 Total 1.12258207 -0.43624523 -0.47301982 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -152.68233375 Nuclear energy 77.04494370 Kinetic energy 152.84363107 One electron energy -356.84736201 Two electron energy 126.64706475 Virial quotient -1.00203949 Correlation energy -0.47301982 !RSPT2 STATE 1.1 Energy -153.155353570661 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> -153.123040210912 Correlation energy -0.49472950 !RSPT3 STATE 1.1 Energy -153.177063248434 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 338.15 500 700 610 900 950 970 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 1700(1) OPER 2 9 19.43 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 62.48 45.67 2.92 13.70 0.02 REAL TIME * 66.71 SEC DISK USED * 876.91 MB ********************************************************************************************************************************** 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: 5 Triplet Number of electrons: 26 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 272 conf 592 CSFs N elec internal: 17597 conf 74592 CSFs N-1 el internal: 20941 conf 168066 CSFs N-2 el internal: 9664 conf 124460 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 ) Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 ) Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 ) Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 ) 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: 18 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -152.48840463 1 -152.51981909 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.10D-01 Number of N-2 electron functions: 169 Number of N-1 electron functions: 168066 Number of internal configurations: 13992 Number of singly external configurations: 4319894 Number of doubly external configurations: 493893 Total number of contracted configurations: 4827779 Total number of uncontracted configurations: 390312710 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.71D-02 FXMAX= 0.49D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 77.04494370 Core energy: -169.55842703 Zeroth-order valence energy: -11.27363688 Zeroth-order total energy: -103.78712021 First-order energy: -48.70128442 Diagonal Coupling coefficients finished. Storage: 5355698 words, CPU-Time: 0.28 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1899276 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 1.06197008 -0.01859102 -152.50699565 -0.01859102 -0.45855949 0.62D-01 0.81D-01 3.46 2 1 2 1.14317492 -0.50287185 -152.99127648 -0.48428083 0.00077307 0.12D-03 0.16D-03 5.92 3 1 2 1.14297326 -0.50345041 -152.99185503 -0.00057855 -0.00044256 0.20D-05 0.72D-06 8.38 4 1 2 1.14309615 -0.50349169 -152.99189632 -0.00004128 0.00000682 0.17D-07 0.18D-07 10.85 5 1 2 1.14309703 -0.50349201 -152.99189664 -0.00000032 -0.00000301 0.49D-09 0.19D-09 13.32 6 1 2 1.14309818 -0.50349235 -152.99189698 -0.00000034 0.00000008 0.68D-11 0.78D-11 15.76 Energies without level shift correction: 6 1 2 1.14309818 -0.46056290 -152.94896752 Energy contributions for state 1.5: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00378743 0.00170374 Space S -0.13899975 0.06120165 Space P -0.31777571 0.08019280 ===================================== Analysis of CPU times by interactions ===================================== I S P I 16.4% S 17.6% 31.2% P 0.3% 26.9% 0.5% Initialization: 3.2% Other: 3.9% Total CPU: 15.8 seconds ===================================== gnormi= 1.00170374 gnorms= 0.06120165 gnormp= 0.08019280 gnorm= 1.14309818 ecorri= -0.00378743 ecorrs= -0.13899975 ecorrp= -0.31777571 ecorr= -0.50349235 Reference coefficients greater than 0.0500000 ============================================= 2222/2022/020 0.6551636 222202/2220/0 -0.6551635 222/020222/20 -0.1414806 22220/022202/ 0.1414806 222222/2200/0 0.0794180 2222/2222/000 -0.0794168 22220/22220/0 -0.0590378 222/22022/020 0.0590378 2222///22\020 0.0587241 222//2/2220\0 -0.0587237 2222/0222/020 -0.0535420 222022/2220/0 0.0535411 222/220220/20 0.0512069 22220/222200/ -0.0512068 222//2/22\\/0 0.0503161 2222///22/0\\ -0.0503141 RESULTS FOR STATE 2.5 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00170374 -0.00378743 0.49521137 Singles 0.06120165 -0.13899973 -0.30391205 Pairs 0.08019280 -0.31777568 -0.69479167 Total 1.14309818 -0.46056284 -0.50349235 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -152.48840463 Nuclear energy 77.04494370 Kinetic energy 153.03958252 One electron energy -356.48327734 Two electron energy 126.44643666 Virial quotient -0.99968841 Correlation energy -0.50349235 !RSPT2 STATE 2.5 Energy -152.991896978048 Properties without orbital relaxation: !RSPT2 STATE 2.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.5|H|2.5> -152.937117994105 Correlation energy -0.51292342 !RSPT3 STATE 2.5 Energy -153.001328046137 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 338.15 500 700 610 900 950 970 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 1700(1) OPER 2 9 19.43 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 164.52 102.03 45.67 2.92 13.70 0.02 REAL TIME * 171.03 SEC DISK USED * 876.91 MB ********************************************************************************************************************************** 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: 8 Triplet Number of electrons: 26 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 272 conf 592 CSFs N elec internal: 17597 conf 74592 CSFs N-1 el internal: 20941 conf 168066 CSFs N-2 el internal: 9664 conf 124460 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 ) Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 ) Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 ) Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 ) 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: 16 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -152.48840463 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.11D-01 Number of N-2 electron functions: 169 Number of N-1 electron functions: 168066 Number of internal configurations: 14112 Number of singly external configurations: 4316960 Number of doubly external configurations: 493893 Total number of contracted configurations: 4824965 Total number of uncontracted configurations: 390331016 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.71D-02 FXMAX= 0.49D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 77.04494370 Core energy: -169.55842703 Zeroth-order valence energy: -11.27363703 Zeroth-order total energy: -103.78712035 First-order energy: -48.70128427 Diagonal Coupling coefficients finished. Storage: 5356010 words, CPU-Time: 0.29 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1899276 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 1.06197007 -0.01859102 -152.50699565 -0.01859102 -0.45855947 0.62D-01 0.81D-01 2.13 2 1 1 1.14317493 -0.50287184 -152.99127647 -0.48428082 0.00077307 0.12D-03 0.16D-03 4.60 3 1 1 1.14297329 -0.50345044 -152.99185507 -0.00057860 -0.00044256 0.20D-05 0.72D-06 7.07 4 1 1 1.14309618 -0.50349172 -152.99189635 -0.00004128 0.00000682 0.17D-07 0.18D-07 9.53 5 1 1 1.14309707 -0.50349204 -152.99189667 -0.00000032 -0.00000301 0.49D-09 0.19D-09 11.98 6 1 1 1.14309822 -0.50349239 -152.99189701 -0.00000034 0.00000008 0.68D-11 0.78D-11 14.43 Energies without level shift correction: 6 1 1 1.14309822 -0.46056292 -152.94896755 Energy contributions for state 1.8: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00378747 0.00170377 Space S -0.13899974 0.06120165 Space P -0.31777571 0.08019280 ===================================== Analysis of CPU times by interactions ===================================== I S P I 8.8% S 19.3% 34.2% P 0.3% 29.2% 0.5% Initialization: 3.4% Other: 4.3% Total CPU: 14.4 seconds ===================================== gnormi= 1.00170377 gnorms= 0.06120165 gnormp= 0.08019280 gnorm= 1.14309822 ecorri= -0.00378747 ecorrs= -0.13899974 ecorrp= -0.31777571 ecorr= -0.50349239 Reference coefficients greater than 0.0500000 ============================================= 222202/22/020 0.6551721 2222/202220/0 0.6551549 222/02022202/ -0.1414821 22220/0222/20 -0.1414791 2222/222200/0 -0.0794193 222222/22/000 -0.0794172 222//2/22\020 0.0587250 2222///2220\0 0.0587229 222022/22/020 -0.0556658 2222/022220/0 -0.0556637 2222/2022\//0 -0.0527555 222/\2/22/0/\ -0.0527255 222/0222220/0 0.0506384 22222/022/020 0.0506372 RESULTS FOR STATE 1.8 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00170377 -0.00378747 0.49521132 Singles 0.06120165 -0.13899972 -0.30391202 Pairs 0.08019280 -0.31777568 -0.69479169 Total 1.14309822 -0.46056287 -0.50349239 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -152.48840463 Nuclear energy 77.04494370 Kinetic energy 153.03958145 One electron energy -356.48327504 Two electron energy 126.44643433 Virial quotient -0.99968842 Correlation energy -0.50349239 !RSPT2 STATE 1.8 Energy -152.991897013189 Properties without orbital relaxation: !RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.8|H|1.8> -152.937117678184 Correlation energy -0.51292307 !RSPT3 STATE 1.8 Energy -153.001327700623 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 338.15 500 700 610 900 950 970 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 1700(1) OPER 2 9 19.43 500 610 700 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 * 265.17 100.65 102.03 45.67 2.92 13.70 0.02 REAL TIME * 273.98 SEC DISK USED * 876.91 MB ********************************************************************************************************************************** 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: 26 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 291 conf 468 CSFs N elec internal: 17947 conf 46284 CSFs N-1 el internal: 21311 conf 93252 CSFs N-2 el internal: 10069 conf 65908 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 ) Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 ) Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 ) Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 ) 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: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -152.68233375 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.98D-02 Number of N-2 electron functions: 169 Number of N-1 electron functions: 93252 Number of internal configurations: 8748 Number of singly external configurations: 2399800 Number of doubly external configurations: 493893 Total number of contracted configurations: 2902441 Total number of uncontracted configurations: 206819184 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.14D-01 FXMAX= 0.98D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 77.04494370 Core energy: -169.55842703 Zeroth-order valence energy: -7.45245007 Zeroth-order total energy: -99.96593340 First-order energy: -52.71640035 Diagonal Coupling coefficients finished. Storage: 3891773 words, CPU-Time: 0.21 seconds. Energy denominators for pairs finished in 0 passes. Storage: 708878 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 1.04229582 -0.01268875 -152.69502249 -0.01268875 -0.43079805 0.42D-01 0.77D-01 1.29 2 1 1 1.11986945 -0.46822302 -153.15055677 -0.45553427 0.00081568 0.76D-04 0.12D-03 2.62 3 1 1 1.11940171 -0.46864543 -153.15097918 -0.00042241 -0.00039337 0.88D-06 0.36D-06 3.94 4 1 1 1.11949304 -0.46867583 -153.15100957 -0.00003039 0.00000455 0.46D-08 0.50D-08 5.26 5 1 1 1.11949281 -0.46867578 -153.15100953 0.00000004 -0.00000203 0.59D-10 0.45D-10 6.57 Energies without level shift correction: 5 1 1 1.11949281 -0.43282794 -153.11516169 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00426274 0.00180092 Space S -0.11712123 0.04177108 Space P -0.31144397 0.07592080 ===================================== Analysis of CPU times by interactions ===================================== I S P I 10.7% S 22.5% 16.9% P 0.6% 37.9% 0.6% Initialization: 5.5% Other: 5.3% Total CPU: 6.6 seconds ===================================== gnormi= 1.00180092 gnorms= 0.04177108 gnormp= 0.07592080 gnorm= 1.11949281 ecorri= -0.00426274 ecorrs= -0.11712123 ecorrp= -0.31144397 ecorr= -0.46867578 Reference coefficients greater than 0.0500000 ============================================= 2222020222020 0.9323368 2222220220020 -0.1162078 2222022222000 -0.1162078 2222/2\22/0\0 0.1013573 222/\2022/\20 -0.0882404 22220/\2220/\ -0.0882404 2222/2/22\0\0 0.0846833 22220//2220\\ -0.0804228 222//2022\\20 -0.0804228 22220/\22/\20 -0.0760381 222/\202220/\ -0.0760380 222/\/\222020 -0.0708624 2220220222020 -0.0626271 2222002222020 -0.0626271 222202022/\/\ -0.0540120 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 0.00180092 -0.00426273 0.45944423 Singles 0.04177108 -0.11712124 -0.25364299 Pairs 0.07592080 -0.31144399 -0.67447702 Total 1.11949281 -0.43282796 -0.46867578 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -152.68233375 Nuclear energy 77.04494370 Kinetic energy 152.83866123 One electron energy -356.85070672 Two electron energy 126.65475350 Virial quotient -1.00204365 Correlation energy -0.46867578 !RSPT2 STATE 1.1 Energy -153.151009528523 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> -153.124230034943 Correlation energy -0.49470000 !RSPT3 STATE 1.1 Energy -153.177033747425 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 338.15 500 700 610 900 950 970 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 1700(1) OPER 2 9 19.43 500 610 700 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 * 310.42 45.25 100.65 102.03 45.67 2.92 13.70 0.02 REAL TIME * 320.42 SEC DISK USED * 876.91 MB ********************************************************************************************************************************** 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: 5 Triplet Number of electrons: 26 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 272 conf 592 CSFs N elec internal: 17597 conf 74592 CSFs N-1 el internal: 20941 conf 168066 CSFs N-2 el internal: 9664 conf 124460 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 ) Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 ) Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 ) Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 ) 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: 18 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -152.48840463 1 -152.51981909 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.10D-01 Number of N-2 electron functions: 169 Number of N-1 electron functions: 168066 Number of internal configurations: 13992 Number of singly external configurations: 4319894 Number of doubly external configurations: 493893 Total number of contracted configurations: 4827779 Total number of uncontracted configurations: 390312710 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.71D-02 FXMAX= 0.49D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 77.04494370 Core energy: -169.55842703 Zeroth-order valence energy: -7.22443575 Zeroth-order total energy: -99.73791908 First-order energy: -52.75048555 Diagonal Coupling coefficients finished. Storage: 5355698 words, CPU-Time: 0.29 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1899276 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 1.05001965 -0.01500590 -152.50341052 -0.01500590 -0.44510801 0.50D-01 0.77D-01 3.45 2 1 2 1.12817484 -0.48502615 -152.97343078 -0.47002025 0.00069310 0.80D-04 0.12D-03 5.91 3 1 2 1.12795368 -0.48549601 -152.97390064 -0.00046986 -0.00036822 0.97D-06 0.40D-06 8.38 4 1 2 1.12805178 -0.48552848 -152.97393311 -0.00003247 0.00000416 0.53D-08 0.66D-08 10.83 5 1 2 1.12805240 -0.48552866 -152.97393329 -0.00000018 -0.00000203 0.98D-10 0.52D-10 13.27 6 1 2 1.12805313 -0.48552887 -152.97393350 -0.00000021 0.00000003 0.10D-11 0.10D-11 15.72 Energies without level shift correction: 6 1 2 1.12805313 -0.44711294 -152.93551756 Energy contributions for state 1.5: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00359063 0.00151366 Space S -0.13019817 0.04953419 Space P -0.31332413 0.07700527 ===================================== Analysis of CPU times by interactions ===================================== I S P I 16.5% S 17.6% 31.2% P 0.3% 26.8% 0.4% Initialization: 3.1% Other: 4.0% Total CPU: 15.7 seconds ===================================== gnormi= 1.00151366 gnorms= 0.04953419 gnormp= 0.07700527 gnorm= 1.12805313 ecorri= -0.00359063 ecorrs= -0.13019817 ecorrp= -0.31332413 ecorr= -0.48552887 Reference coefficients greater than 0.0500000 ============================================= 2222/2022/020 0.6551636 222202/2220/0 -0.6551635 222/020222/20 -0.1414806 22220/022202/ 0.1414806 222222/2200/0 0.0794180 2222/2222/000 -0.0794168 22220/22220/0 -0.0590378 222/22022/020 0.0590378 2222///22\020 0.0587241 222//2/2220\0 -0.0587237 2222/0222/020 -0.0535420 222022/2220/0 0.0535411 222/220220/20 0.0512069 22220/222200/ -0.0512068 222//2/22\\/0 0.0503161 2222///22/0\\ -0.0503141 RESULTS FOR STATE 2.5 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00151366 -0.00359063 0.47773058 Singles 0.04953419 -0.13019816 -0.28276959 Pairs 0.07700527 -0.31332412 -0.68048986 Total 1.12805313 -0.44711291 -0.48552887 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -152.48840463 Nuclear energy 77.04494370 Kinetic energy 153.05330949 One electron energy -356.55041321 Two electron energy 126.53153601 Virial quotient -0.99948138 Correlation energy -0.48552887 !RSPT2 STATE 2.5 Energy -152.973933500338 Properties without orbital relaxation: !RSPT2 STATE 2.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.5|H|2.5> -152.940458053959 Correlation energy -0.50994028 !RSPT3 STATE 2.5 Energy -152.998344905715 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 338.15 500 700 610 900 950 970 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 1700(1) OPER 2 9 19.43 500 610 700 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 * 412.43 102.01 45.25 100.65 102.03 45.67 2.92 13.70 0.02 REAL TIME * 424.72 SEC DISK USED * 876.91 MB ********************************************************************************************************************************** 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: 8 Triplet Number of electrons: 26 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 272 conf 592 CSFs N elec internal: 17597 conf 74592 CSFs N-1 el internal: 20941 conf 168066 CSFs N-2 el internal: 9664 conf 124460 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 ) Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 ) Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 ) Number of external orbitals: 213 ( 44 25 25 12 45 25 25 12 ) 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: 16 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -152.48840463 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.11D-01 Number of N-2 electron functions: 169 Number of N-1 electron functions: 168066 Number of internal configurations: 14112 Number of singly external configurations: 4316960 Number of doubly external configurations: 493893 Total number of contracted configurations: 4824965 Total number of uncontracted configurations: 390331016 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.71D-02 FXMAX= 0.49D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 77.04494370 Core energy: -169.55842703 Zeroth-order valence energy: -7.22443592 Zeroth-order total energy: -99.73791925 First-order energy: -52.75048538 Diagonal Coupling coefficients finished. Storage: 5356010 words, CPU-Time: 0.29 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1899276 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 1.05001964 -0.01500589 -152.50341052 -0.01500589 -0.44510799 0.50D-01 0.77D-01 2.13 2 1 1 1.12817484 -0.48502614 -152.97343076 -0.47002024 0.00069310 0.80D-04 0.12D-03 4.61 3 1 1 1.12795372 -0.48549605 -152.97390068 -0.00046991 -0.00036822 0.97D-06 0.40D-06 7.08 4 1 1 1.12805182 -0.48552852 -152.97393315 -0.00003247 0.00000416 0.53D-08 0.66D-08 9.55 5 1 1 1.12805243 -0.48552870 -152.97393333 -0.00000018 -0.00000203 0.98D-10 0.52D-10 12.01 6 1 1 1.12805317 -0.48552891 -152.97393354 -0.00000021 0.00000003 0.10D-11 0.10D-11 14.47 Energies without level shift correction: 6 1 1 1.12805317 -0.44711296 -152.93551759 Energy contributions for state 1.8: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00359067 0.00151369 Space S -0.13019816 0.04953420 Space P -0.31332414 0.07700527 ===================================== Analysis of CPU times by interactions ===================================== I S P I 8.7% S 19.1% 34.2% P 0.3% 29.4% 0.4% Initialization: 3.5% Other: 4.4% Total CPU: 14.5 seconds ===================================== gnormi= 1.00151369 gnorms= 0.04953420 gnormp= 0.07700527 gnorm= 1.12805317 ecorri= -0.00359067 ecorrs= -0.13019816 ecorrp= -0.31332414 ecorr= -0.48552891 Reference coefficients greater than 0.0500000 ============================================= 222202/22/020 0.6551721 2222/202220/0 0.6551549 222/02022202/ -0.1414821 22220/0222/20 -0.1414791 2222/222200/0 -0.0794193 222222/22/000 -0.0794172 222//2/22\020 0.0587250 2222///2220\0 0.0587229 222022/22/020 -0.0556658 2222/022220/0 -0.0556637 2222/2022\//0 -0.0527555 222/\2/22/0/\ -0.0527255 222/0222220/0 0.0506384 22222/022/020 0.0506372 RESULTS FOR STATE 1.8 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00151369 -0.00359067 0.47773053 Singles 0.04953420 -0.13019815 -0.28276956 Pairs 0.07700527 -0.31332412 -0.68048988 Total 1.12805317 -0.44711293 -0.48552891 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -152.48840463 Nuclear energy 77.04494370 Kinetic energy 153.05330839 One electron energy -356.55041088 Two electron energy 126.53153365 Virial quotient -0.99948139 Correlation energy -0.48552891 !RSPT2 STATE 1.8 Energy -152.973933538980 Properties without orbital relaxation: !RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.8|H|1.8> -152.940457816145 Correlation energy -0.50994003 !RSPT3 STATE 1.8 Energy -152.998344655050 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 338.15 500 700 610 900 950 970 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 1700(1) OPER 2 9 19.43 500 610 700 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 * 513.17 100.73 102.01 45.25 100.65 102.03 45.67 2.92 13.70 0.02 REAL TIME * 527.68 SEC DISK USED * 876.91 MB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -152.998344655050 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -152.99834466 -152.99834491 -153.17703375 -153.00132770 -153.00132805 -153.17706325 -152.48840463 ********************************************************************************************************************************** Molpro calculation terminated