Working directory : /state/partition1/1196751/molpro.8FC4kV97QZ/ Global scratch directory : /state/partition1/1196751/molpro.8FC4kV97QZ/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1196751/molpro.8FC4kV97QZ/ id : irsamc Nodes nprocs compute-12-3.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= 0.01 sec ***,pyrimidine, CASPT3(6,9)/aug-cc-pVTZ 1A1 and triplet 1A1 calculation adding 3 3px memory,2000,m file,2,pyrim_sa2cas9_avtz_3a1.wfu GEOMTYP=xyz BOHR GEOMETRY={ 10 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 0.00000000 2.41518350 C 0.00000000 -0.00000000 -2.60410885 C 0.00000000 2.23272561 -1.22869402 C 0.00000000 -2.23272561 -1.22869402 N 0.00000000 2.26214196 1.29619742 N 0.00000000 -2.26214196 1.29619742 H 0.00000000 0.00000000 4.45780256 H 0.00000000 0.00000000 -4.64120942 H 0.00000000 4.05149341 -2.16351748 H 0.00000000 -4.05149341 -2.16351748} BASIS=AVTZ INT {MULTI occ,11,6,7,3 closed,11,0,7,0 wf,42,1,0 wf,42,1,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,1,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,1,2} Commands initialized (810), CPU time= 0.00 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 * pyrimidine, CASPT3(6,9)/aug-cc-pVTZ 1A1 and triplet 1A1 calculation ad 64 bit serial version DATE: 27-Jan-22 TIME: 22:46:51 ********************************************************************************************************************************** SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1 ********************************************************************************************************************************** Memory per process: 2000 MW Total memory per node: 2000 MW GA preallocation disabled GA check disabled Variable memory set to 2000.0 MW Permanent file 2 pyrim_sa2cas9_avtz_3a1.wfu assigned. Implementation=df Size= 20.42 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 = 42.00000000 _PROGRAM = MULTI _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(1:2) = -0.93129838 -0.95131174 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.90358670 _HOMO = 2.20000000 _EHOMO = -0.37562401 _LUMO = 2.40000000 _ELUMO = 0.10404063 _ENERGY(1:2) = -262.86851723 -262.71326446 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -262.79089085 _ENUC = 209.25154022 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 22-Nov-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/PYRIMIDINE/molpro.xml _PGROUP = C2v _TIME = 09:39:23 _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) = 1.43974599 1.43974599 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -2.24155828 -2.24155828 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.42 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.01 REAL TIME * 0.19 SEC DISK USED * 31.91 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 N S aug-cc-pVTZ selected for orbital group 2 Library entry N P aug-cc-pVTZ selected for orbital group 2 Library entry N D aug-cc-pVTZ selected for orbital group 2 Library entry N 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 0.000000000 2.415183500 2 C 6.00 0.000000000 0.000000000 -2.604108850 3 C 6.00 0.000000000 2.232725610 -1.228694020 4 C 6.00 0.000000000 -2.232725610 -1.228694020 5 N 7.00 0.000000000 2.262141960 1.296197420 6 N 7.00 0.000000000 -2.262141960 1.296197420 7 H 1.00 0.000000000 0.000000000 4.457802560 8 H 1.00 0.000000000 0.000000000 -4.641209420 9 H 1.00 0.000000000 4.051493410 -2.163517480 10 H 1.00 0.000000000 -4.051493410 -2.163517480 Bond lengths in Bohr (Angstrom) 1-5 2.523770214 1-6 2.523770214 1-7 2.042619060 2-3 2.622370989 2-4 2.622370989 ( 1.335521683) ( 1.335521683) ( 1.080907457) ( 1.387698966) ( 1.387698966) 2- 8 2.037100570 3- 5 2.525062792 3- 9 2.044947728 4- 6 2.525062792 4-10 2.044947728 ( 1.077987198) ( 1.336205686) ( 1.082139735) ( 1.336205686) ( 1.082139735) Bond angles 1-5-3 115.65216156 1-6-4 115.65216156 2-3-5 122.30160494 2-3-9 121.16330557 2- 4- 6 122.30160494 2- 4-10 121.16330557 3- 2- 4 116.73178332 3- 2- 8 121.63410834 4-2-8 121.63410834 5-1-6 127.36068368 5-1-7 116.31965816 5-3-9 116.53508949 6- 1- 7 116.31965816 6- 4-10 116.53508949 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 510 NUMBER OF SYMMETRY AOS: 448 NUMBER OF CONTRACTIONS: 368 ( 136A1 + 71B1 + 108B2 + 53A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 6 ( 4A1 + 0B1 + 2B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 28 ( 13A1 + 4B1 + 9B2 + 2A2 ) NUCLEAR REPULSION ENERGY 209.25154022 Eigenvalues of metric 1 0.470E-05 0.746E-05 0.133E-04 0.202E-04 0.338E-04 0.402E-04 0.646E-04 0.953E-04 2 0.416E-03 0.162E-02 0.212E-02 0.307E-02 0.391E-02 0.409E-02 0.593E-02 0.672E-02 3 0.898E-05 0.152E-04 0.260E-04 0.404E-04 0.103E-03 0.140E-03 0.198E-03 0.273E-03 4 0.133E-02 0.220E-02 0.263E-02 0.349E-02 0.458E-02 0.849E-02 0.116E-01 0.136E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 3212.837 MB (compressed) written to integral file ( 58.6%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 588135259. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 19 SEGMENT LENGTH: 31999968 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 685342345. AND WROTE 574899153. INTEGRALS IN 1655 RECORDS. CPU TIME: 11.94 SEC, REAL TIME: 16.57 SEC SORT2 READ 574899153. AND WROTE 588135259. INTEGRALS IN 12256 RECORDS. CPU TIME: 7.77 SEC, REAL TIME: 9.78 SEC FILE SIZES: FILE 1: 3246.0 MBYTE, FILE 4: 6941.6 MBYTE, TOTAL: 10187.6 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2776.37 500 700 610 900 950 970 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 20.42 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 50.55 50.43 0.01 REAL TIME * 59.98 SEC DISK USED * 9.51 GB ********************************************************************************************************************************** PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019) Number of closed-shell orbitals: 18 ( 11 0 7 0 ) Number of active orbitals: 9 ( 0 6 0 3 ) Number of external orbitals: 341 ( 125 65 101 50 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 1292 (3560 determinants, 7056 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=1 Number of states: 1 Number of CSFs: 1692 (2268 determinants, 4536 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.50000 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 2622 ( 0 closed/active, 2082 closed/virtual, 0 active/active, 540 active/virtual ) Total number of variables: 8450 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 15 42 0 -262.79089085 -262.79089085 -0.00000000 0.00002370 0.00000001 0.00000002 0.35E-06 8.18 CONVERGENCE REACHED! Final gradient: 0.00000002 ( 0.16E-07) Final energy: -262.79089085 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 0.99910 2.1 2.00000 0.00000 1 1 s 1.00077 3.1 2.00000 0.00000 3 1 s 1.00051 4.1 2.00000 0.00000 2 1 s 0.99998 5.1 2.00000 0.00000 1 2 s 0.42014 2 4 s -0.30665 3 2 s 0.38936 5 2 s 0.66084 8 3 s 0.30856 9 3 s -0.31323 6.1 2.00000 0.00000 1 2 s -0.37688 2 2 s 0.60729 3 2 s 0.51385 7.1 2.00000 0.00000 1 2 s 0.48788 2 2 s 0.41986 3 2 s -0.25006 3 1 pz -0.33932 5 1 pz 0.36541 7 1 s 0.28673 8 3 s -0.25988 8.1 2.00000 0.00000 1 1 pz 0.33521 2 1 pz -0.25140 3 1 py 0.47002 5 1 py 0.26735 7 1 s 0.35453 9 1 s 0.53381 9.1 2.00000 0.00000 1 1 pz 0.25527 2 1 pz 0.54632 3 2 s 0.31377 5 2 s -0.30416 7 1 s 0.35731 8 1 s -0.66195 10.1 2.00000 0.00000 1 1 pz 0.49666 3 1 pz 0.30291 3 1 py -0.30287 5 1 py 0.45755 7 1 s 0.43042 7 3 s -0.29529 9 1 s -0.51960 9 3 s 0.33728 11.1 2.00000 0.00000 2 1 pz 0.29242 3 1 pz -0.37927 5 2 s 0.35660 5 1 pz 0.58979 5 1 py 0.35415 7 1 s -0.37045 8 1 s -0.29626 1.2 1.00000 0.00000 1 1 px 0.32934 2 1 px 0.29520 3 1 px 0.44900 5 1 px 0.50322 2.2 1.00000 0.00000 1 1 px -0.47859 2 1 px 0.52839 3 1 px 0.37117 5 1 px -0.35915 3.2 1.00000 0.00000 1 1 px 0.66033 2 1 px 0.57196 3 1 px -0.44023 5 1 px -0.41445 4.2 1.00000 0.00000 1 1 px -0.51767 2 1 px 0.53950 3 1 px -0.73143 5 1 px 0.80371 5.2 1.00000 0.00000 1 1 px -0.53111 2 1 px -0.44450 2 3 px 0.61212 3 1 px -0.74996 5 1 px -0.64893 5 3 px 0.84391 6.2 1.00000 0.00000 1 1 px -0.32548 2 1 px 0.98897 2 3 px -0.99297 5 1 px -0.62912 5 3 px 0.57733 1.3 2.00000 0.00000 5 1 s 0.99876 2.3 2.00000 0.00000 3 1 s 1.00048 3.3 2.00000 0.00000 1 1 py 0.25800 3 2 s 0.45823 5 2 s 0.77763 4.3 2.00000 0.00000 1 1 py -0.33816 2 1 py 0.31722 3 2 s 0.67169 5 2 s -0.33549 5 1 pz -0.28596 9 1 s 0.39680 5.3 2.00000 0.00000 1 1 py -0.39785 2 1 py -0.40825 3 1 pz 0.55883 5 1 py 0.30424 5 1 pz -0.49613 6.3 2.00000 0.00000 2 1 py -0.34728 3 4 s 0.28485 3 1 py 0.65289 5 1 pz 0.32060 9 1 s 0.63917 9 3 s -0.31849 7.3 2.00000 0.00000 1 1 py -0.30090 2 1 py 0.30518 3 1 py -0.26402 5 1 py 0.74986 5 1 pz 0.27129 9 1 s -0.32751 1.4 1.00000 0.00000 3 1 px 0.56393 5 1 px 0.66605 2.4 1.00000 0.00000 3 1 px 0.81053 5 1 px -0.72456 3.4 1.00000 0.00000 3 1 px -0.43953 3 3 px 0.28092 5 1 px -1.14861 5 3 px 0.91523 CI Coefficients of symmetry 1 (Singlet) ======================================= 220000 200 0.93914790 220000 020 -0.13855492 202000 200 -0.13772538 2bb000 aa0 0.09246994 2aa000 bb0 0.09246994 2ba000 ba0 -0.07618184 2ab000 ab0 -0.07618184 b20b00 aa0 0.06399801 a20a00 bb0 0.06399801 baab00 200 -0.06085562 abba00 200 -0.06085562 Energy: -262.86851723 CI Coefficients of symmetry 1 (Triplet) ======================================= 2aa000 200 0.74079473 220000 aa0 -0.56125615 a20a00 200 0.19078083 2aa000 020 -0.12702728 202000 aa0 0.11263691 baab00 aa0 0.07653727 aaaa00 bb0 0.06977964 a02a00 200 -0.06565663 20aa00 200 -0.06376039 a20a00 020 -0.06300032 aa0000 220 0.06232939 aa2000 200 -0.06020020 22aa00 000 0.05869373 abba00 aa0 0.05554429 2a0a00 ba0 0.05383756 Energy: -262.71326446 Results for state 1.1 Singlet ============================= !MCSCF STATE 1.1 Singlet Energy -262.868517233242 Nuclear energy 209.25154022 Kinetic energy 262.54233631 One electron energy -769.62319030 Two electron energy 297.50313285 Virial ratio 2.00124239 !MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 -0.93129837 Dipole moment /Debye 0.00000000 0.00000000 -2.36696931 Results for state 1.1 Triplet ============================= !MCSCF STATE 1.1 Triplet Energy -262.713264459257 Nuclear energy 209.25154022 Kinetic energy 263.07362230 One electron energy -769.63296303 Two electron energy 297.66815835 Virial ratio 1.99863020 !MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 -0.95131176 Dipole moment /Debye 0.00000000 0.00000000 -2.41783495 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 Singlet|DMZ|1.1 Singlet> -0.931298369058 au = -2.366969308831 Debye !MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> -0.951311764692 au = -2.417834954907 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.57507 5 1 s 0.99910 2.1 2.00000 -11.28828 1 1 s 1.00077 3.1 2.00000 -11.27608 3 1 s 1.00051 4.1 2.00000 -11.24636 2 1 s 0.99998 5.1 2.00000 -1.31096 1 2 s 0.42014 2 4 s -0.30665 3 2 s 0.38936 5 2 s 0.66084 8 3 s 0.30856 9 3 s -0.31323 6.1 2.00000 -1.07097 1 2 s -0.37688 2 2 s 0.60729 3 2 s 0.51385 7.1 2.00000 -0.88797 1 2 s 0.48788 2 2 s 0.41986 3 2 s -0.25006 3 1 pz -0.33932 5 1 pz 0.36541 7 1 s 0.28673 8 3 s -0.25988 8.1 2.00000 -0.73276 1 1 pz 0.33521 2 1 pz -0.25140 3 1 py 0.47002 5 1 py 0.26735 7 1 s 0.35453 9 1 s 0.53381 9.1 2.00000 -0.65099 1 1 pz 0.25527 2 1 pz 0.54632 3 2 s 0.31377 5 2 s -0.30416 7 1 s 0.35731 8 1 s -0.66195 10.1 2.00000 -0.58045 1 1 pz 0.49666 3 1 pz 0.30291 3 1 py -0.30287 5 1 py 0.45755 7 1 s 0.43042 7 3 s -0.29529 9 1 s -0.51960 9 3 s 0.33728 11.1 2.00000 -0.47504 2 1 pz 0.29242 3 1 pz -0.37927 5 2 s 0.35660 5 1 pz 0.58979 5 1 py 0.35415 7 1 s -0.37045 8 1 s -0.29626 1.2 1.92899 -0.55438 1 1 px 0.35353 2 1 px 0.25270 3 1 px 0.41531 5 1 px 0.51993 2.2 1.62175 -0.33231 1 1 px -0.43534 2 1 px 0.53233 3 1 px 0.39070 5 1 px -0.31556 3.2 0.37071 0.08187 1 1 px 0.68848 2 1 px 0.47287 3 1 px -0.46914 5 1 px -0.34620 4.2 0.06514 0.36757 1 1 px -0.55953 2 1 px 0.54867 3 1 px -0.75967 5 1 px 0.74862 5.2 0.00497 0.52020 1 1 px -0.26501 2 1 px -0.99022 2 3 px 1.06502 3 1 px -0.66407 5 3 px 0.35017 6.2 0.00558 0.68845 1 1 px -0.50768 2 1 px 0.55477 2 3 px -0.43976 3 1 px -0.30029 5 1 px -0.97143 5 3 px 0.95944 5 4 px 0.27297 1.3 2.00000 -15.57510 5 1 s 0.99876 2.3 2.00000 -11.27606 3 1 s 1.00048 3.3 2.00000 -1.19421 1 1 py 0.25800 3 2 s 0.45823 5 2 s 0.77763 4.3 2.00000 -0.89099 1 1 py -0.33816 2 1 py 0.31722 3 2 s 0.67169 5 2 s -0.33549 5 1 pz -0.28596 9 1 s 0.39680 5.3 2.00000 -0.69834 1 1 py -0.39785 2 1 py -0.40825 3 1 pz 0.55883 5 1 py 0.30424 5 1 pz -0.49613 6.3 2.00000 -0.58993 2 1 py -0.34728 3 4 s 0.28485 3 1 py 0.65289 5 1 pz 0.32060 9 1 s 0.63917 9 3 s -0.31849 7.3 2.00000 -0.41827 1 1 py -0.30090 2 1 py 0.30518 3 1 py -0.26402 5 1 py 0.74986 5 1 pz 0.27129 9 1 s -0.32751 1.4 1.73861 -0.38990 3 1 px 0.53653 5 1 px 0.65775 2.4 0.25839 0.08860 3 1 px 0.86284 5 1 px -0.59291 3.4 0.00587 0.81133 3 1 px -0.36849 3 3 px 0.28602 5 1 px -1.22627 5 3 px 0.90814 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 (Singlet) ======================================= 220000 200 0.93899959 220000 020 -0.13538506 202000 200 -0.13259541 2bb000 aa0 0.09072512 2aa000 bb0 0.09072512 2ba000 ba0 -0.07591526 2ab000 ab0 -0.07591526 b20b00 aa0 0.06281999 a20a00 bb0 0.06281999 abba00 200 -0.05903814 baab00 200 -0.05903814 200000 220 -0.05123907 Energy: -262.86851723 CI Coefficients of symmetry 1 (Triplet) ======================================= 2aa000 200 0.73506287 220000 aa0 -0.55835735 a20a00 200 0.18892998 2aa000 020 -0.12271402 202000 aa0 0.10886159 baab00 aa0 0.07466123 aaaa00 bb0 0.06827480 20aa00 200 -0.06567855 a02a00 200 -0.06358396 aa0000 220 0.06131016 a20a00 020 -0.06090206 22aa00 000 0.05842760 aa2000 200 -0.05757226 abba00 aa0 0.05401689 2a0a00 ba0 0.05297266 Energy: -262.71326446 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2926.08 500 700 610 900 950 970 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 20.42 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 64.86 14.31 50.43 0.01 REAL TIME * 75.61 SEC DISK USED * 9.51 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 808 conf 1292 CSFs N elec internal: 255948 conf 986832 CSFs N-1 el internal: 199242 conf 1193346 CSFs N-2 el internal: 74022 conf 634974 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 9 ( 0 6 0 3 ) Number of external orbitals: 341 ( 125 65 101 50 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 5.26 sec, npass= 1 Memory used: 8.38 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.86851723 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1193346 Number of internal configurations: 457592 Number of singly external configurations: 72564846 Number of doubly external configurations: 6432195 Total number of contracted configurations: 79454633 Total number of uncontracted configurations:10091458398 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.43D-02 FXMAX= 0.56D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06151054 Zeroth-order valence energy: -21.58696899 Zeroth-order total energy: -134.39693931 First-order energy: -128.47157792 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 15.62 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4770232 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 1.07498788 -0.02249636 -262.89101360 -0.02249636 -0.86147716 0.75D-01 0.15D+00 183.12 2 1 1 1.23034877 -0.93126448 -263.79978171 -0.90876811 0.00178742 0.14D-03 0.43D-03 372.53 3 1 1 1.23023282 -0.93294923 -263.80146647 -0.00168475 -0.00140303 0.13D-04 0.24D-05 561.38 4 1 1 1.23034861 -0.93302265 -263.80153989 -0.00007342 0.00005297 0.10D-06 0.38D-06 749.62 5 1 1 1.23036724 -0.93302954 -263.80154677 -0.00000688 -0.00003308 0.19D-07 0.40D-08 937.62 6 1 1 1.23036987 -0.93303038 -263.80154761 -0.00000084 0.00000151 0.25D-09 0.69D-09 1125.22 7 1 1 1.23037078 -0.93303065 -263.80154788 -0.00000027 -0.00000111 0.41D-10 0.13D-10 1314.17 Energies without level shift correction: 7 1 1 1.23037078 -0.86391942 -263.73243665 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00687386 0.00301275 Space S -0.19688472 0.07390973 Space P -0.66016083 0.15344830 ===================================== Analysis of CPU times by interactions ===================================== I S P I 11.1% S 10.1% 5.9% P 0.0% 69.5% 0.1% Initialization: 2.0% Other: 1.3% Total CPU: 1314.2 seconds ===================================== gnormi= 1.00301275 gnorms= 0.07390973 gnormp= 0.15344830 gnorm= 1.23037078 ecorri= -0.00687386 ecorrs= -0.19688472 ecorrp= -0.66016083 ecorr= -0.93303065 Reference coefficients greater than 0.0500000 ============================================= 222222222000022222200 0.9389996 22222222//00022222\\0 0.1571406 222222222000022222020 -0.1353851 222222220200022222200 -0.1325952 2222222/20/0022222\\0 0.1088074 2222222/\/\0022222200 0.1002262 22222222/\00022222/\0 -0.0611055 222222220000022222220 -0.0512389 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 0.00301275 -0.00687386 0.91818317 Singles 0.07390973 -0.19688472 -0.42526994 Pairs 0.15344830 -0.66016086 -1.42594388 Total 1.23037078 -0.86391944 -0.93303065 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.86851723 Nuclear energy 209.25154022 Kinetic energy 263.11857184 One electron energy -769.19723448 Two electron energy 296.14414637 Virial quotient -1.00259570 Correlation energy -0.93303065 !RSPT2 STATE 1.1 Energy -263.801547884383 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.92567093 Dipole moment /Debye 0.00000000 0.00000000 -2.35266672 !RSPT expec <1.1|H|1.1> -263.643967636795 Correlation energy -0.95409162 !RSPT3 STATE 1.1 Energy -263.822608850365 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2926.08 500 700 610 900 950 970 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 20.42 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 8950.01 8885.15 14.31 50.43 0.01 REAL TIME * 8985.17 SEC DISK USED * 9.51 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 Triplet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 724 conf 1692 CSFs N elec internal: 254352 conf 1737450 CSFs N-1 el internal: 194082 conf 2224914 CSFs N-2 el internal: 67434 conf 1221294 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 9 ( 0 6 0 3 ) Number of external orbitals: 341 ( 125 65 101 50 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 14 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.71326446 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.30D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 2224914 Number of internal configurations: 809484 Number of singly external configurations: 134841096 Number of doubly external configurations: 6432195 Total number of contracted configurations: 142082775 Total number of uncontracted configurations:19408378862 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.43D-02 FXMAX= 0.56D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06151054 Zeroth-order valence energy: -20.86121968 Zeroth-order total energy: -133.67118999 First-order energy: -129.04207446 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 25.49 seconds. Energy denominators for pairs finished in 0 passes. Storage: 5922962 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 1.07637925 -0.02291377 -262.73617823 -0.02291377 -0.86033695 0.76D-01 0.16D+00 335.41 2 1 1 1.23586373 -0.93042050 -263.64368496 -0.90750672 0.00188482 0.18D-03 0.46D-03 602.94 3 1 1 1.23536711 -0.93208219 -263.64534665 -0.00166169 -0.00145671 0.17D-04 0.33D-05 869.88 4 1 1 1.23550908 -0.93216987 -263.64543433 -0.00008768 0.00006727 0.16D-06 0.55D-06 1136.28 5 1 1 1.23552616 -0.93217669 -263.64544115 -0.00000682 -0.00003900 0.34D-07 0.67D-08 1402.97 6 1 1 1.23552934 -0.93217772 -263.64544218 -0.00000103 0.00000220 0.49D-09 0.16D-08 1669.11 7 1 1 1.23553036 -0.93217803 -263.64544249 -0.00000031 -0.00000149 0.13D-09 0.29D-10 1934.57 8 1 1 1.23553049 -0.93217807 -263.64544253 -0.00000004 0.00000009 0.27D-11 0.81D-11 2201.53 Energies without level shift correction: 8 1 1 1.23553049 -0.86151892 -263.57478338 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00645216 0.00297838 Space S -0.18700809 0.07517261 Space P -0.66805867 0.15737949 ===================================== Analysis of CPU times by interactions ===================================== I S P I 13.1% S 10.8% 12.6% P 0.0% 60.8% 0.1% Initialization: 1.3% Other: 1.2% Total CPU: 2201.5 seconds ===================================== gnormi= 1.00297838 gnorms= 0.07517261 gnormp= 0.15737949 gnorm= 1.23553049 ecorri= -0.00645216 ecorrs= -0.18700809 ecorrp= -0.66805867 ecorr= -0.93217807 Reference coefficients greater than 0.0500000 ============================================= 22222222//00022222200 0.7350656 222222222000022222//0 -0.5583538 2222222/20/0022222200 0.1889298 22222222//00022222020 -0.1227144 222222220200022222//0 0.1088609 2222222/\/\0022222//0 -0.0911619 2222222////0022222\\0 0.0881428 222222220//0022222200 -0.0656792 2222222/02/0022222200 -0.0635839 2222222//000022222220 0.0613104 2222222/20/0022222020 -0.0609020 222222222//0022222000 0.0584278 22222222/0/0022222\/0 0.0577327 2222222//200022222200 -0.0575730 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 0.00297838 -0.00645216 0.91821528 Singles 0.07517261 -0.18700808 -0.40469184 Pairs 0.15737949 -0.66805860 -1.44570152 Total 1.23553049 -0.86151884 -0.93217807 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.71326446 Nuclear energy 209.25154022 Kinetic energy 263.57718781 One electron energy -769.09510187 Two electron energy 296.19811912 Virial quotient -1.00025896 Correlation energy -0.93217807 !RSPT2 STATE 1.1 Energy -263.645442531152 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.94485058 Dipole moment /Debye 0.00000000 0.00000000 -2.40141335 !RSPT expec <1.1|H|1.1> -263.478940127949 Correlation energy -0.94601563 !RSPT3 STATE 1.1 Energy -263.659280089735 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2926.08 500 700 610 900 950 970 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 20.42 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 22668.24 13718.23 8885.15 14.31 50.43 0.01 REAL TIME * 22749.91 SEC DISK USED * 9.51 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 808 conf 1292 CSFs N elec internal: 255948 conf 986832 CSFs N-1 el internal: 199242 conf 1193346 CSFs N-2 el internal: 74022 conf 634974 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 9 ( 0 6 0 3 ) Number of external orbitals: 341 ( 125 65 101 50 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.86851723 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1193346 Number of internal configurations: 457592 Number of singly external configurations: 72564846 Number of doubly external configurations: 6432195 Total number of contracted configurations: 79454633 Total number of uncontracted configurations:10091458398 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.43D-02 FXMAX= 0.56D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06151054 Zeroth-order valence energy: -14.20388596 Zeroth-order total energy: -127.01385628 First-order energy: -135.85466095 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 15.51 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4770232 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 1.07142028 -0.02142608 -262.88994332 -0.02142608 -0.85671666 0.71D-01 0.15D+00 175.55 2 1 1 1.22608828 -0.92522324 -263.79374047 -0.90379715 0.00177425 0.13D-03 0.40D-03 364.23 3 1 1 1.22593755 -0.92683418 -263.79535141 -0.00161094 -0.00134699 0.12D-04 0.23D-05 552.48 4 1 1 1.22605075 -0.92690442 -263.79542165 -0.00007024 0.00005107 0.93D-07 0.33D-06 740.26 5 1 1 1.22606662 -0.92691035 -263.79542759 -0.00000593 -0.00003089 0.16D-07 0.34D-08 928.03 6 1 1 1.22606911 -0.92691115 -263.79542838 -0.00000080 0.00000142 0.20D-09 0.56D-09 1115.18 7 1 1 1.22606987 -0.92691137 -263.79542861 -0.00000023 -0.00000100 0.31D-10 0.98D-11 1302.30 Energies without level shift correction: 7 1 1 1.22606987 -0.85909041 -263.72760765 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00672586 0.00285589 Space S -0.19314842 0.07037278 Space P -0.65921613 0.15284120 ===================================== Analysis of CPU times by interactions ===================================== I S P I 11.2% S 10.1% 6.0% P 0.0% 69.9% 0.1% Initialization: 1.4% Other: 1.3% Total CPU: 1302.3 seconds ===================================== gnormi= 1.00285589 gnorms= 0.07037278 gnormp= 0.15284120 gnorm= 1.22606987 ecorri= -0.00672586 ecorrs= -0.19314842 ecorrp= -0.65921613 ecorr= -0.92691137 Reference coefficients greater than 0.0500000 ============================================= 222222222000022222200 0.9389996 22222222//00022222\\0 0.1571406 222222222000022222020 -0.1353851 222222220200022222200 -0.1325952 2222222/20/0022222\\0 0.1088074 2222222/\/\0022222200 0.1002262 22222222/\00022222/\0 -0.0611055 222222220000022222220 -0.0512389 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 0.00285589 -0.00672586 0.91239774 Singles 0.07037278 -0.19314842 -0.41679308 Pairs 0.15284120 -0.65921616 -1.42251604 Total 1.22606987 -0.85909044 -0.92691137 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.86851723 Nuclear energy 209.25154022 Kinetic energy 263.11178587 One electron energy -769.19547971 Two electron energy 296.14851088 Virial quotient -1.00259830 Correlation energy -0.92691137 !RSPT2 STATE 1.1 Energy -263.795428607351 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.92590374 Dipole moment /Debye 0.00000000 0.00000000 -2.35325843 !RSPT expec <1.1|H|1.1> -263.646758161948 Correlation energy -0.95417784 !RSPT3 STATE 1.1 Energy -263.822695074322 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2926.08 500 700 610 900 950 970 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 20.42 500 610 700 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 * 31538.82 8870.58 13718.23 8885.15 14.31 50.43 0.01 REAL TIME * 31645.18 SEC DISK USED * 9.51 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 Triplet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 724 conf 1692 CSFs N elec internal: 254352 conf 1737450 CSFs N-1 el internal: 194082 conf 2224914 CSFs N-2 el internal: 67434 conf 1221294 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 9 ( 0 6 0 3 ) Number of external orbitals: 341 ( 125 65 101 50 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 14 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.71326446 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.30D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 2224914 Number of internal configurations: 809484 Number of singly external configurations: 134841096 Number of doubly external configurations: 6432195 Total number of contracted configurations: 142082775 Total number of uncontracted configurations:19408378862 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.43D-02 FXMAX= 0.56D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.25154022 Core energy: -322.06151054 Zeroth-order valence energy: -13.79667966 Zeroth-order total energy: -126.60664998 First-order energy: -136.10661448 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 25.53 seconds. Energy denominators for pairs finished in 0 passes. Storage: 5922962 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 1.06571586 -0.01971476 -262.73297922 -0.01971476 -0.84649156 0.66D-01 0.16D+00 337.42 2 1 1 1.22260508 -0.91268303 -263.62594749 -0.89296827 0.00181823 0.15D-03 0.40D-03 606.11 3 1 1 1.22204448 -0.91414774 -263.62741220 -0.00146472 -0.00130420 0.13D-04 0.26D-05 873.79 4 1 1 1.22217165 -0.91422336 -263.62748782 -0.00007561 0.00005845 0.11D-06 0.37D-06 1140.42 5 1 1 1.22218257 -0.91422789 -263.62749235 -0.00000453 -0.00003202 0.19D-07 0.39D-08 1406.94 6 1 1 1.22218522 -0.91422873 -263.62749319 -0.00000085 0.00000172 0.23D-09 0.72D-09 1675.20 7 1 1 1.22218581 -0.91422891 -263.62749337 -0.00000018 -0.00000108 0.44D-10 0.11D-10 1942.35 Energies without level shift correction: 7 1 1 1.22218581 -0.84757317 -263.56083763 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00609194 0.00260507 Space S -0.17720673 0.06461880 Space P -0.66427450 0.15496194 ===================================== Analysis of CPU times by interactions ===================================== I S P I 14.9% S 10.7% 12.2% P 0.0% 59.3% 0.1% Initialization: 1.5% Other: 1.3% Total CPU: 1942.3 seconds ===================================== gnormi= 1.00260507 gnorms= 0.06461880 gnormp= 0.15496194 gnorm= 1.22218581 ecorri= -0.00609194 ecorrs= -0.17720673 ecorrp= -0.66427450 ecorr= -0.91422891 Reference coefficients greater than 0.0500000 ============================================= 22222222//00022222200 0.7350656 222222222000022222//0 -0.5583538 2222222/20/0022222200 0.1889298 22222222//00022222020 -0.1227144 222222220200022222//0 0.1088609 2222222/\/\0022222//0 -0.0911619 2222222////0022222\\0 0.0881428 222222220//0022222200 -0.0656792 2222222/02/0022222200 -0.0635839 2222222//000022222220 0.0613104 2222222/20/0022222020 -0.0609020 222222222//0022222000 0.0584278 22222222/0/0022222\/0 0.0577327 2222222//200022222200 -0.0575730 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 0.00260507 -0.00609194 0.90108692 Singles 0.06461880 -0.17720674 -0.38228563 Pairs 0.15496194 -0.66427454 -1.43303020 Total 1.22218581 -0.84757322 -0.91422891 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.71326446 Nuclear energy 209.25154022 Kinetic energy 263.58389049 One electron energy -769.14198998 Two electron energy 296.26295639 Virial quotient -1.00016542 Correlation energy -0.91422891 !RSPT2 STATE 1.1 Energy -263.627493370770 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.94606665 Dipole moment /Debye 0.00000000 0.00000000 -2.40450407 !RSPT expec <1.1|H|1.1> -263.485528303689 Correlation energy -0.94385002 !RSPT3 STATE 1.1 Energy -263.657114474660 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2926.08 500 700 610 900 950 970 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 20.42 500 610 700 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 * 44973.15 13434.33 8870.58 13718.23 8885.15 14.31 50.43 0.01 REAL TIME * 45121.59 SEC DISK USED * 9.51 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.657114474660 RS3 RS3 RS3 RS3 MULTI -263.65711447 -263.82269507 -263.65928009 -263.82260885 -262.71326446 ********************************************************************************************************************************** Molpro calculation terminated