Working directory : /state/partition1/1195233/molpro.yixTaAZCqf/ Global scratch directory : /state/partition1/1195233/molpro.yixTaAZCqf/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195233/molpro.yixTaAZCqf/ id : irsamc Nodes nprocs compute-14-3.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 ***,thiophene, CASPT3(6,6)/aug-cc-pVTZ 1A1,1A2 calculation memory,2000,m file,2,thiophene_sa2cas6_avtz_a2.wfu GEOMTYP=xyz BOHR GEOMETRY={ 9 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 2.33342542 -0.09858421 C 0.00000000 -2.33342542 -0.09858421 C 0.00000000 1.34371718 -2.48297725 C 0.00000000 -1.34371718 -2.48297725 S 0.00000000 0.00000000 2.17250692 H 0.00000000 4.29028016 0.44577296 H 0.00000000 -4.29028016 0.44577296 H 0.00000000 2.48760051 -4.16768392 H 0.00000000 -2.48760051 -4.16768392} BASIS=AVTZ INT {MULTI occ,12,4,7,2 closed,11,1,7,0 wf,44,1,0 wf,44,4,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,44,1,0} {RS3,shift=0.3 wf,44,4,0} {RS3,shift=0.3,ipea=0.25 wf,44,1,0} {RS3,shift=0.3,ipea=0.25 wf,44,4,0} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.10 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * thiophene, CASPT3(6,6)/aug-cc-pVTZ 1A1,1A2 calculation 64 bit serial version DATE: 13-Jan-22 TIME: 22:10:12 ********************************************************************************************************************************** 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 thiophene_sa2cas6_avtz_a2.wfu assigned. Implementation=df Size= 20.11 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 = 44.00000000 _PROGRAM = MULTI _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(1:2) = -0.38653190 0.68369354 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.28288442 _HOMO = 1.40000000 _EHOMO = -0.32520569 _LUMO = 4.20000000 _ELUMO = 0.12596422 _ENERGY(1:2) = -551.42404800 -551.21469412 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 202.70065094 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 11-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/THIOPHENE/molpro.xml _PGROUP = C2v _TIME = 16:56:30 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = 1.78688096 1.78688096 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -3.66244872 -3.66244872 _TRDMX = -0.00000000 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.11 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.01 REAL TIME * 0.18 SEC DISK USED * 31.60 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 S S aug-cc-pVTZ selected for orbital group 2 Library entry S P aug-cc-pVTZ selected for orbital group 2 Library entry S D aug-cc-pVTZ selected for orbital group 2 Library entry S F aug-cc-pVTZ selected for orbital group 2 Library entry H S aug-cc-pVTZ selected for orbital group 3 Library entry H P aug-cc-pVTZ selected for orbital group 3 Library entry H D aug-cc-pVTZ selected for orbital group 3 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 2.333425420 -0.098584210 2 C 6.00 0.000000000 -2.333425420 -0.098584210 3 C 6.00 0.000000000 1.343717180 -2.482977250 4 C 6.00 0.000000000 -1.343717180 -2.482977250 5 S 16.00 0.000000000 0.000000000 2.172506920 6 H 1.00 0.000000000 4.290280160 0.445772960 7 H 1.00 0.000000000 -4.290280160 0.445772960 8 H 1.00 0.000000000 2.487600510 -4.167683920 9 H 1.00 0.000000000 -2.487600510 -4.167683920 Bond lengths in Bohr (Angstrom) 1-3 2.581637575 1-5 3.256183212 1-6 2.031158586 2-4 2.581637575 2-5 3.256183212 ( 1.366143772) ( 1.723097950) ( 1.074842836) ( 1.366143772) ( 1.723097950) 2-7 2.031158586 3-4 2.687434360 3-8 2.036346149 4-9 2.036346149 ( 1.074842836) ( 1.422129019) ( 1.077587975) ( 1.077587975) Bond angles 1-3-4 112.54224489 1-3-8 123.28200697 1-5-2 91.55120458 2-4-3 112.54224489 2-4-9 123.28200697 3-1-5 111.68215282 3-1-6 128.08772995 3-4-9 124.17574813 4-2-5 111.68215282 4-2-7 128.08772995 4-3-8 124.17574813 5-1-6 120.23011723 5-2-7 120.23011723 NUCLEAR CHARGE: 44 NUMBER OF PRIMITIVE AOS: 460 NUMBER OF SYMMETRY AOS: 407 NUMBER OF CONTRACTIONS: 326 ( 113A1 + 58B1 + 104B2 + 51A2 ) NUMBER OF INNER CORE ORBITALS: 1 ( 1A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 8 ( 4A1 + 1B1 + 3B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 24 ( 10A1 + 3B1 + 9B2 + 2A2 ) NUCLEAR REPULSION ENERGY 202.70065094 Eigenvalues of metric 1 0.148E-04 0.207E-04 0.299E-04 0.489E-04 0.679E-04 0.145E-03 0.341E-03 0.362E-03 2 0.838E-03 0.213E-02 0.357E-02 0.412E-02 0.562E-02 0.775E-02 0.116E-01 0.134E-01 3 0.463E-05 0.563E-05 0.107E-04 0.109E-04 0.205E-04 0.591E-04 0.887E-04 0.958E-04 4 0.348E-03 0.124E-02 0.224E-02 0.262E-02 0.317E-02 0.438E-02 0.601E-02 0.698E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2137.260 MB (compressed) written to integral file ( 61.4%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 363026605. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 31999177 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 435425678. AND WROTE 359884100. INTEGRALS IN 1034 RECORDS. CPU TIME: 6.75 SEC, REAL TIME: 9.12 SEC SORT2 READ 359884100. AND WROTE 363026605. INTEGRALS IN 8153 RECORDS. CPU TIME: 4.10 SEC, REAL TIME: 5.46 SEC FILE SIZES: FILE 1: 2169.7 MBYTE, FILE 4: 4336.9 MBYTE, TOTAL: 6506.7 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1805.70 500 700 610 900 950 970 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 20.11 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 31.28 31.16 0.01 REAL TIME * 37.02 SEC DISK USED * 6.08 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: 19 ( 11 1 7 0 ) Number of active orbitals: 6 ( 1 3 0 2 ) Number of external orbitals: 301 ( 101 54 97 49 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 56 (104 determinants, 400 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=4 Number of states: 1 Number of CSFs: 36 (96 determinants, 400 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: 0.50000 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 2219 ( 14 closed/active, 1844 closed/virtual, 0 active/active, 361 active/virtual ) Total number of variables: 2419 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 8 0 -551.31937106 -551.31937106 -0.00000000 0.00000088 0.00000000 0.00000000 0.53E-05 4.59 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.24E-09) Final energy: -551.31937106 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 1.00003 2.1 2.00000 0.00000 1 1 s 1.00024 3.1 2.00000 0.00000 3 1 s 1.00062 4.1 2.00000 0.00000 5 2 s 0.99859 5.1 2.00000 0.00000 5 1 pz 0.99763 6.1 2.00000 0.00000 1 2 s 0.55008 3 2 s 0.53964 5 3 s 0.40593 7.1 2.00000 0.00000 1 1 pz 0.29367 3 2 s -0.63787 5 3 s 0.62776 8.1 2.00000 0.00000 1 2 s 0.54972 1 1 py 0.33170 3 1 py 0.35420 5 3 s -0.41099 6 1 s 0.53776 9.1 2.00000 0.00000 1 1 py -0.38192 3 1 pz 0.54543 6 1 s -0.35484 8 1 s -0.54471 10.1 2.00000 0.00000 1 1 pz -0.38372 1 1 py -0.27000 3 1 py 0.79253 6 1 s -0.43108 8 1 s 0.37659 11.1 2.00000 0.00000 1 1 pz -0.36941 3 1 pz 0.31474 5 3 s 0.28983 5 2 pz 0.74458 8 1 s -0.30780 12.1 1.00000 0.00000 1 4 s -0.62999 1 3 py -0.53863 1 4 py -0.69332 3 4 s -0.43755 3 5 s -1.38250 3 3 pz 0.35163 5 5 s -0.37950 5 6 s -1.03681 6 3 s 1.13973 6 4 s 1.39380 8 3 s 0.79399 8 4 s 0.87371 1.2 2.00000 0.00000 5 1 px 0.99922 2.2 1.00000 0.00000 1 1 px 0.35260 5 2 px 0.83828 3.2 1.00000 0.00000 1 1 px -0.31838 3 1 px -0.73453 5 2 px 0.29443 4.2 1.00000 0.00000 1 1 px 0.91714 3 1 px -0.54445 5 2 px -0.48682 1.3 2.00000 0.00000 1 1 s 1.00062 2.3 2.00000 0.00000 3 1 s 1.00007 3.3 2.00000 0.00000 5 1 py 0.99459 4.3 2.00000 0.00000 1 2 s 0.75849 1 4 s -0.25697 3 2 s 0.47748 6 1 s 0.30409 5.3 2.00000 0.00000 1 2 s 0.31485 1 1 pz 0.42535 3 2 s -0.54096 5 2 py 0.29602 6 1 s 0.38421 8 1 s -0.46682 8 3 s 0.31456 6.3 2.00000 0.00000 1 4 s -0.25513 1 1 py -0.57933 1 1 pz -0.27817 3 1 pz 0.53195 6 1 s -0.54905 6 3 s 0.25513 8 1 s -0.48968 8 3 s 0.33558 7.3 2.00000 0.00000 1 5 s -0.42433 1 1 py -0.39431 1 1 pz 0.44098 3 4 s 0.27496 3 5 s 0.61153 3 1 pz -0.37448 5 2 py 0.56247 6 1 s -0.36690 8 1 s 0.45027 1.4 1.00000 0.00000 1 1 px 0.75700 3 1 px 0.44031 2.4 1.00000 0.00000 1 1 px -0.60858 3 1 px 1.06327 CI Coefficients of symmetry 1 ============================= 0 220 20 0.95700383 0 222 00 -0.16183870 0 2ab ba 0.09736791 0 2ba ab 0.09736791 0 200 22 -0.09115412 0 220 02 -0.06660760 0 202 20 -0.05989613 Energy: -551.42404799 CI Coefficients of symmetry 4 ============================= b 220 a0 0.67630089 a 220 b0 -0.67630089 a b2b a0 0.08268435 b a2a b0 0.08268435 b 200 2a 0.07979307 a 200 2b -0.07979307 b 200 a2 -0.07243072 a 200 b2 0.07243072 a a2b b0 -0.07163725 b b2a a0 -0.07163725 a 202 b0 0.05016232 b 202 a0 -0.05016232 a 2ba 0b -0.05007118 b 2ab 0a -0.05007118 Energy: -551.21469413 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -551.424047990008 Nuclear energy 202.70065094 Kinetic energy 551.79485919 One electron energy -1160.39173240 Two electron energy 406.26703346 Virial ratio 1.99932799 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.38653279 Dipole moment /Debye 0.00000000 0.00000000 -0.98240401 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -551.214694125826 Nuclear energy 202.70065094 Kinetic energy 550.64996404 One electron energy -1152.91454440 Two electron energy 398.99919934 Virial ratio 2.00102557 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 0.68373240 Dipole moment /Debye 0.00000000 0.00000000 1.73776059 State-averaged charge density matrix saved on record 2141.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1|DMZ|1.1> -0.386532791512 au = -0.982404012250 Debye !MCSCF expec <1.4|DMZ|1.4> 0.683732399313 au = 1.737760591446 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -92.03427 5 1 s 1.00003 2.1 2.00000 -11.31926 1 1 s 1.00024 3.1 2.00000 -11.28155 3 1 s 1.00062 4.1 2.00000 -9.03456 5 2 s 0.99859 5.1 2.00000 -6.71470 5 1 pz 0.99763 6.1 2.00000 -1.22274 1 2 s 0.55008 3 2 s 0.53964 5 3 s 0.40593 7.1 2.00000 -1.03191 1 1 pz 0.29367 3 2 s -0.63787 5 3 s 0.62776 8.1 2.00000 -0.81638 1 2 s 0.54972 1 1 py 0.33170 3 1 py 0.35420 5 3 s -0.41099 6 1 s 0.53776 9.1 2.00000 -0.74389 1 1 py -0.38192 3 1 pz 0.54543 6 1 s -0.35484 8 1 s -0.54471 10.1 2.00000 -0.59810 1 1 pz -0.38372 1 1 py -0.27000 3 1 py 0.79253 6 1 s -0.43108 8 1 s 0.37659 11.1 2.00000 -0.52072 1 1 pz -0.36941 3 1 pz 0.31474 5 3 s 0.28983 5 2 pz 0.74458 8 1 s -0.30780 12.1 0.50001 0.00636 1 4 s -0.62999 1 3 py -0.53863 1 4 py -0.69332 3 4 s -0.43755 3 5 s -1.38250 3 3 pz 0.35163 5 5 s -0.37950 5 6 s -1.03681 6 3 s 1.13973 6 4 s 1.39380 8 3 s 0.79399 8 4 s 0.87371 1.2 2.00000 -6.71407 5 1 px 0.99922 2.2 1.95992 -0.55382 1 1 px 0.46430 3 1 px 0.43689 5 2 px 0.53209 3.2 1.94501 -0.38241 3 1 px -0.58893 5 2 px 0.71819 4.2 0.08215 0.11022 1 1 px 0.91967 3 1 px -0.54671 5 2 px -0.47695 1.3 2.00000 -11.31928 1 1 s 1.00062 2.3 2.00000 -11.28049 3 1 s 1.00007 3.3 2.00000 -6.71526 5 1 py 0.99459 4.3 2.00000 -1.03475 1 2 s 0.75849 1 4 s -0.25697 3 2 s 0.47748 6 1 s 0.30409 5.3 2.00000 -0.79733 1 2 s 0.31485 1 1 pz 0.42535 3 2 s -0.54096 5 2 py 0.29602 6 1 s 0.38421 8 1 s -0.46682 8 3 s 0.31456 6.3 2.00000 -0.62495 1 4 s -0.25513 1 1 py -0.57933 1 1 pz -0.27817 3 1 pz 0.53195 6 1 s -0.54905 6 3 s 0.25513 8 1 s -0.48968 8 3 s 0.33558 7.3 2.00000 -0.57535 1 5 s -0.42433 1 1 py -0.39431 1 1 pz 0.44098 3 4 s 0.27496 3 5 s 0.61153 3 1 pz -0.37448 5 2 py 0.56247 6 1 s -0.36690 8 1 s 0.45027 1.4 1.45296 -0.30092 1 1 px 0.75278 3 1 px 0.44764 2.4 0.05995 0.23314 1 1 px -0.61378 3 1 px 1.06020 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 ============================= 0 220 20 0.95834639 0 222 00 -0.16183870 0 2ab ba 0.07261627 0 2ba ab 0.07261627 0 220 02 -0.06706307 0 b2a ab -0.06600456 0 a2b ba -0.06600456 0 200 22 -0.05830329 0 a2a bb 0.05451327 0 b2b aa 0.05451327 0 202 20 -0.05285602 Energy: -551.42404799 CI Coefficients of symmetry 4 ============================= b 220 a0 0.67506987 a 220 b0 -0.67506987 b a2a b0 0.08585698 a b2b a0 0.08585698 b 200 2a 0.07121372 a 200 2b -0.07121372 b b2a a0 -0.06011743 a a2b b0 -0.06011743 b 202 a0 -0.05473407 a 202 b0 0.05473407 b 2ba a0 -0.05229240 a 2ab b0 -0.05229240 a 220 0b 0.05228621 b 220 0a -0.05228621 a ba0 2b 0.05219564 b ab0 2a 0.05219564 Energy: -551.21469413 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1908.41 500 700 610 900 950 970 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 20.12 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 39.31 8.03 31.16 0.01 REAL TIME * 45.91 SEC DISK USED * 6.08 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: 44 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 50 conf 56 CSFs N elec internal: 6351 conf 12775 CSFs N-1 el internal: 7366 conf 22860 CSFs N-2 el internal: 3900 conf 16030 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 9 ( 5 1 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 1 3 0 2 ) Number of external orbitals: 301 ( 101 54 97 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 2.84 sec, npass= 1 Memory used: 4.06 MW Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -551.42404799 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 22860 Number of internal configurations: 3598 Number of singly external configurations: 1556463 Number of doubly external configurations: 2942415 Total number of contracted configurations: 4502476 Total number of uncontracted configurations: 194880740 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.17D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23901328 Zeroth-order valence energy: -16.51995017 Zeroth-order total energy: -457.05831251 First-order energy: -94.36573548 Diagonal Coupling coefficients finished. Storage: 2232320 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 408310 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 1.05555123 -0.01666537 -551.44071336 -0.01666537 -0.72545362 0.56D-01 0.17D+00 4.57 2 1 1 1.22534898 -0.77510310 -552.19915109 -0.75843774 0.00358350 0.48D-03 0.48D-03 6.08 3 1 1 1.21551383 -0.77390471 -552.19795270 0.00119839 -0.00089297 0.73D-05 0.41D-05 7.59 4 1 1 1.21615174 -0.77411352 -552.19816151 -0.00020881 0.00007433 0.12D-06 0.70D-07 9.09 5 1 1 1.21610804 -0.77410067 -552.19814866 0.00001286 -0.00001050 0.24D-08 0.12D-08 10.59 6 1 1 1.21611355 -0.77410232 -552.19815031 -0.00000166 0.00000117 0.50D-10 0.26D-10 12.08 7 1 1 1.21611296 -0.77410215 -552.19815014 0.00000018 -0.00000016 0.11D-11 0.56D-12 13.58 8 1 1 1.21611304 -0.77410217 -552.19815016 -0.00000002 0.00000002 0.26D-13 0.13D-13 15.08 Energies without level shift correction: 8 1 1 1.21611304 -0.70926826 -552.13331625 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00268521 0.00130721 Space S -0.11471715 0.05104077 Space P -0.59186590 0.16376507 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.8% S 8.7% 4.7% P 0.3% 50.7% 3.8% Initialization: 27.6% Other: 2.4% Total CPU: 15.1 seconds ===================================== gnormi= 1.00130721 gnorms= 0.05104077 gnormp= 0.16376507 gnorm= 1.21611304 ecorri= -0.00268521 ecorrs= -0.11471715 ecorrp= -0.59186590 ecorr= -0.77410217 Reference coefficients greater than 0.0500000 ============================================= 2222220220222220 0.9583464 2222220222222200 -0.1618386 22222202/\2222/\ -0.1223578 2222220/2/2222\\ 0.0944198 2222220/2\2222/\ 0.0774956 2222220220222202 -0.0670630 2222220/\0222222 -0.0591119 2222220200222222 -0.0583036 22222202/\222220 -0.0569965 2222220202222220 -0.0528557 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 0.00130721 -0.00268521 0.76824084 Singles 0.05104077 -0.11471714 -0.25040678 Pairs 0.16376507 -0.59186590 -1.29193623 Total 1.21611304 -0.70926825 -0.77410217 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.42404799 Nuclear energy 202.70065094 Kinetic energy 551.87079257 One electron energy -1159.17964458 Two electron energy 404.28084347 Virial quotient -1.00059318 Correlation energy -0.77410217 !RSPT2 STATE 1.1 Energy -552.198150160770 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.36874176 Dipole moment /Debye 0.00000000 0.00000000 -0.93718669 !RSPT expec <1.1|H|1.1> -552.080401588109 Correlation energy -0.79820016 !RSPT3 STATE 1.1 Energy -552.222248154093 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1908.41 500 700 610 900 950 970 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 20.12 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 89.26 49.95 8.03 31.16 0.01 REAL TIME * 97.70 SEC DISK USED * 6.08 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: 4 Singlet Number of electrons: 44 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 24 conf 36 CSFs N elec internal: 5471 conf 11445 CSFs N-1 el internal: 5256 conf 19620 CSFs N-2 el internal: 2074 conf 14504 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 9 ( 5 1 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 1 3 0 2 ) Number of external orbitals: 301 ( 101 54 97 49 ) 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 -551.21469413 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.63D-03 Number of N-2 electron functions: 255 Number of N-1 electron functions: 19620 Number of internal configurations: 2830 Number of singly external configurations: 1295316 Number of doubly external configurations: 2929801 Total number of contracted configurations: 4227947 Total number of uncontracted configurations: 176121974 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.17D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23901328 Zeroth-order valence energy: -19.85698963 Zeroth-order total energy: -460.39535197 First-order energy: -90.81934216 Diagonal Coupling coefficients finished. Storage: 1825675 words, CPU-Time: 0.03 seconds. Energy denominators for pairs finished in 0 passes. Storage: 389986 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 1.06107577 -0.01832273 -551.23301686 -0.01832273 -0.67825371 0.61D-01 0.15D+00 0.53 2 1 1 1.21440742 -0.75736653 -551.97206066 -0.73904380 -0.00144101 0.17D-03 0.23D-03 1.78 3 1 1 1.22144282 -0.76037796 -551.97507209 -0.00301143 -0.00036636 0.20D-05 0.93D-06 3.04 4 1 1 1.22183787 -0.76050172 -551.97519584 -0.00012375 -0.00001801 0.26D-07 0.18D-07 4.29 5 1 1 1.22186230 -0.76050911 -551.97520324 -0.00000740 -0.00000275 0.74D-09 0.26D-09 5.54 6 1 1 1.22186475 -0.76050984 -551.97520397 -0.00000073 -0.00000024 0.17D-10 0.93D-11 6.79 7 1 1 1.22186504 -0.76050993 -551.97520406 -0.00000009 -0.00000003 0.61D-12 0.21D-12 8.04 Energies without level shift correction: 7 1 1 1.22186504 -0.69395042 -551.90864454 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00425699 0.00211479 Space S -0.12910069 0.06215807 Space P -0.56059273 0.15759218 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.0% S 11.2% 7.0% P 0.4% 67.3% 5.5% Initialization: 2.1% Other: 3.6% Total CPU: 8.0 seconds ===================================== gnormi= 1.00211479 gnorms= 0.06215807 gnormp= 0.15759218 gnorm= 1.22186504 ecorri= -0.00425699 ecorrs= -0.12910069 ecorrp= -0.56059273 ecorr= -0.76050993 Reference coefficients greater than 0.0500000 ============================================= 222222/2202222\0 0.9546930 222222/\2/2222\0 0.1115962 222222//2\2222\0 0.1041265 222222/20022222\ 0.1007114 222222/2/\2222\0 0.0905731 222222/\/022222\ -0.0814102 222222/2022222\0 -0.0774049 222222/22022220\ -0.0739436 222222/2/\22220\ -0.0695180 222222/2002222\2 -0.0695028 222222/\2/22220\ -0.0630764 222222/0222222\0 -0.0604650 222222//\02222\2 -0.0503990 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00211479 -0.00425699 0.75117930 Singles 0.06215807 -0.12910068 -0.28296648 Pairs 0.15759218 -0.56059271 -1.22872275 Total 1.22186504 -0.69395039 -0.76050993 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.21469413 Nuclear energy 202.70065094 Kinetic energy 551.35720108 One electron energy -1153.37180751 Two electron energy 398.69595251 Virial quotient -1.00112088 Correlation energy -0.76050993 !RSPT2 STATE 1.4 Energy -551.975204055156 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.68079529 Dipole moment /Debye 0.00000000 0.00000000 1.73029568 !RSPT expec <1.4|H|1.4> -551.855897806960 Correlation energy -0.78346438 !RSPT3 STATE 1.4 Energy -551.998158504459 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1908.41 500 700 610 900 950 970 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 20.12 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 128.33 39.06 49.95 8.03 31.16 0.01 REAL TIME * 138.00 SEC DISK USED * 6.08 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: 44 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 50 conf 56 CSFs N elec internal: 6351 conf 12775 CSFs N-1 el internal: 7366 conf 22860 CSFs N-2 el internal: 3900 conf 16030 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 9 ( 5 1 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 1 3 0 2 ) Number of external orbitals: 301 ( 101 54 97 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -551.42404799 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 22860 Number of internal configurations: 3598 Number of singly external configurations: 1556463 Number of doubly external configurations: 2942415 Total number of contracted configurations: 4502476 Total number of uncontracted configurations: 194880740 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.17D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23901328 Zeroth-order valence energy: -10.09735197 Zeroth-order total energy: -450.63571431 First-order energy: -100.78833368 Diagonal Coupling coefficients finished. Storage: 2232320 words, CPU-Time: 0.04 seconds. Energy denominators for pairs finished in 0 passes. Storage: 408310 words, CPU-time: 0.01 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 1.05110469 -0.01533141 -551.43937940 -0.01533141 -0.72092584 0.51D-01 0.17D+00 0.61 2 1 1 1.22112996 -0.77013360 -552.19418159 -0.75480219 0.00315269 0.32D-03 0.45D-03 2.10 3 1 1 1.21147885 -0.76883105 -552.19287904 0.00130254 -0.00079884 0.47D-05 0.30D-05 3.59 4 1 1 1.21206245 -0.76901971 -552.19306770 -0.00018866 0.00006090 0.57D-07 0.47D-07 5.09 5 1 1 1.21202694 -0.76900923 -552.19305722 0.00001048 -0.00000838 0.10D-08 0.64D-09 6.60 6 1 1 1.21203093 -0.76901042 -552.19305841 -0.00000120 0.00000085 0.17D-10 0.13D-10 8.09 7 1 1 1.21203056 -0.76901032 -552.19305831 0.00000011 -0.00000011 0.36D-12 0.23D-12 9.58 8 1 1 1.21203061 -0.76901033 -552.19305832 -0.00000001 0.00000001 0.71D-14 0.49D-14 11.07 Energies without level shift correction: 8 1 1 1.21203061 -0.70540115 -552.12944914 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00262215 0.00123825 Space S -0.11174484 0.04767131 Space P -0.59103415 0.16312104 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.3% S 11.7% 6.3% P 0.4% 69.0% 5.2% Initialization: 1.9% Other: 3.1% Total CPU: 11.1 seconds ===================================== gnormi= 1.00123825 gnorms= 0.04767131 gnormp= 0.16312104 gnorm= 1.21203061 ecorri= -0.00262215 ecorrs= -0.11174484 ecorrp= -0.59103415 ecorr= -0.76901033 Reference coefficients greater than 0.0500000 ============================================= 2222220220222220 0.9583464 2222220222222200 -0.1618386 22222202/\2222/\ -0.1223578 2222220/2/2222\\ 0.0944198 2222220/2\2222/\ 0.0774956 2222220220222202 -0.0670630 2222220/\0222222 -0.0591119 2222220200222222 -0.0583036 22222202/\222220 -0.0569965 2222220202222220 -0.0528557 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 0.00123825 -0.00262215 0.76329312 Singles 0.04767131 -0.11174484 -0.24364275 Pairs 0.16312104 -0.59103415 -1.28866070 Total 1.21203061 -0.70540115 -0.76901033 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.42404799 Nuclear energy 202.70065094 Kinetic energy 551.91732409 One electron energy -1159.33038704 Two electron energy 404.43667777 Virial quotient -1.00049959 Correlation energy -0.76901033 !RSPT2 STATE 1.1 Energy -552.193058318748 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.36681801 Dipole moment /Debye 0.00000000 0.00000000 -0.93229732 !RSPT expec <1.1|H|1.1> -552.082261555537 Correlation energy -0.79777498 !RSPT3 STATE 1.1 Energy -552.221822974451 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1908.41 500 700 610 900 950 970 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 20.12 500 610 700 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 * 174.33 45.99 39.06 49.95 8.03 31.16 0.01 REAL TIME * 185.39 SEC DISK USED * 6.08 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: 4 Singlet Number of electrons: 44 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 24 conf 36 CSFs N elec internal: 5471 conf 11445 CSFs N-1 el internal: 5256 conf 19620 CSFs N-2 el internal: 2074 conf 14504 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 9 ( 5 1 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 1 3 0 2 ) Number of external orbitals: 301 ( 101 54 97 49 ) 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 -551.21469413 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.63D-03 Number of N-2 electron functions: 255 Number of N-1 electron functions: 19620 Number of internal configurations: 2830 Number of singly external configurations: 1295316 Number of doubly external configurations: 2929801 Total number of contracted configurations: 4227947 Total number of uncontracted configurations: 176121974 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.17D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23901328 Zeroth-order valence energy: -13.66726791 Zeroth-order total energy: -454.20563025 First-order energy: -97.00906387 Diagonal Coupling coefficients finished. Storage: 1825675 words, CPU-Time: 0.03 seconds. Energy denominators for pairs finished in 0 passes. Storage: 389986 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 1.05309561 -0.01592868 -551.23062281 -0.01592868 -0.66894739 0.53D-01 0.15D+00 0.53 2 1 1 1.20367648 -0.74467575 -551.95936988 -0.72874707 -0.00137963 0.12D-03 0.20D-03 1.78 3 1 1 1.21052315 -0.74755307 -551.96224719 -0.00287732 -0.00032329 0.11D-05 0.69D-06 3.03 4 1 1 1.21087748 -0.74766336 -551.96235748 -0.00011029 -0.00001580 0.90D-08 0.81D-08 4.29 5 1 1 1.21089658 -0.74766913 -551.96236325 -0.00000577 -0.00000212 0.15D-09 0.79D-10 5.55 6 1 1 1.21089818 -0.74766960 -551.96236373 -0.00000048 -0.00000017 0.18D-11 0.14D-11 6.79 7 1 1 1.21089832 -0.74766964 -551.96236377 -0.00000004 -0.00000002 0.36D-13 0.20D-13 8.04 Energies without level shift correction: 7 1 1 1.21089832 -0.68440015 -551.89909427 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00406840 0.00190284 Space S -0.12271772 0.05417802 Space P -0.55761402 0.15481746 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.0% S 10.9% 6.8% P 0.4% 67.8% 5.1% Initialization: 2.1% Other: 3.9% Total CPU: 8.0 seconds ===================================== gnormi= 1.00190284 gnorms= 0.05417802 gnormp= 0.15481746 gnorm= 1.21089832 ecorri= -0.00406840 ecorrs= -0.12271772 ecorrp= -0.55761402 ecorr= -0.74766964 Reference coefficients greater than 0.0500000 ============================================= 222222/2202222\0 0.9546930 222222/\2/2222\0 0.1115962 222222//2\2222\0 0.1041265 222222/20022222\ 0.1007114 222222/2/\2222\0 0.0905731 222222/\/022222\ -0.0814102 222222/2022222\0 -0.0774049 222222/22022220\ -0.0739436 222222/2/\22220\ -0.0695180 222222/2002222\2 -0.0695028 222222/\2/22220\ -0.0630764 222222/0222222\0 -0.0604650 222222//\02222\2 -0.0503990 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00190284 -0.00406840 0.73878060 Singles 0.05417802 -0.12271772 -0.26812476 Pairs 0.15481746 -0.55761400 -1.21832548 Total 1.21089832 -0.68440012 -0.74766964 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.21469413 Nuclear energy 202.70065094 Kinetic energy 551.30809489 One electron energy -1153.24703131 Two electron energy 398.58401660 Virial quotient -1.00118676 Correlation energy -0.74766964 !RSPT2 STATE 1.4 Energy -551.962363769960 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.66662605 Dipole moment /Debye 0.00000000 0.00000000 1.69428343 !RSPT expec <1.4|H|1.4> -551.859488616099 Correlation energy -0.78078057 !RSPT3 STATE 1.4 Energy -551.995474700583 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1908.41 500 700 610 900 950 970 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 20.12 500 610 700 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 * 213.50 39.17 45.99 39.06 49.95 8.03 31.16 0.01 REAL TIME * 225.76 SEC DISK USED * 6.08 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -551.995474700583 RS3 RS3 RS3 RS3 MULTI -551.99547470 -552.22182297 -551.99815850 -552.22224815 -551.21469413 ********************************************************************************************************************************** Molpro calculation terminated