Working directory : /state/partition1/1195241/molpro.IXYZR0Cx6Y/ Global scratch directory : /state/partition1/1195241/molpro.IXYZR0Cx6Y/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195241/molpro.IXYZR0Cx6Y/ 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= 0.01 sec ***,thiophene, CASPT3(6,5)/aug-cc-pVTZ 1A1 and triplet 1B2 calculation memory,2000,m file,2,thiophene_sa2cas5_avtz_3b2.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,11,4,7,2 closed,11,1,7,0 wf,44,1,0 wf,44,3,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,44,1,0} {RS3,shift=0.3 wf,44,3,2} {RS3,shift=0.3,ipea=0.25 wf,44,1,0} {RS3,shift=0.3,ipea=0.25 wf,44,3,2} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.09 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(6,5)/aug-cc-pVTZ 1A1 and triplet 1B2 calculation 64 bit serial version DATE: 13-Jan-22 TIME: 22:39:44 ********************************************************************************************************************************** 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_sa2cas5_avtz_3b2.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) = -0.32747610 -0.66693426 _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) = -551.42731204 -551.29221349 _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) = 1.88735434 1.88735434 _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 * 0.12 0.02 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: 6.74 SEC, REAL TIME: 9.13 SEC SORT2 READ 359884100. AND WROTE 363026605. INTEGRALS IN 8153 RECORDS. CPU TIME: 4.10 SEC, REAL TIME: 5.50 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 * 31.19 31.07 0.02 REAL TIME * 37.11 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: 5 ( 0 3 0 2 ) Number of external orbitals: 302 ( 102 54 97 49 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 28 (52 determinants, 100 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=3 Number of states: 1 Number of CSFs: 24 (26 determinants, 50 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: 2118 ( 3 closed/active, 1855 closed/virtual, 0 active/active, 260 active/virtual ) Total number of variables: 2196 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 6 6 0 -551.35976277 -551.35976277 -0.00000000 0.00000009 0.00000000 0.00000000 0.58E-07 4.48 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.33E-10) Final energy: -551.35976277 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 1.00004 2.1 2.00000 0.00000 1 1 s 0.99959 3.1 2.00000 0.00000 3 1 s 1.00002 4.1 2.00000 0.00000 5 2 s 0.99842 5.1 2.00000 0.00000 5 1 pz 0.99727 6.1 2.00000 0.00000 1 2 s 0.54167 3 2 s 0.55547 5 3 s 0.39023 7.1 2.00000 0.00000 1 1 pz 0.28233 3 2 s -0.62686 5 3 s 0.62301 8 1 s -0.25376 8.1 2.00000 0.00000 1 2 s 0.53803 1 1 py 0.31774 3 1 pz 0.25933 3 1 py 0.34911 5 3 s -0.41730 6 1 s 0.53222 9.1 2.00000 0.00000 1 1 py -0.36877 3 1 pz 0.53854 6 1 s -0.35557 8 1 s -0.55553 10.1 2.00000 0.00000 1 1 pz -0.36762 1 1 py -0.27982 3 1 py 0.78740 6 1 s -0.44474 8 1 s 0.37503 11.1 2.00000 0.00000 1 1 pz -0.37442 3 1 pz 0.30421 5 3 s 0.28726 5 2 pz 0.73761 8 1 s -0.28708 1.2 2.00000 0.00000 5 1 px 0.99953 2.2 1.00000 0.00000 1 1 px 0.26131 5 2 px 0.87788 3.2 1.00000 0.00000 1 1 px 0.36162 3 1 px 0.72928 4.2 1.00000 0.00000 1 1 px 0.85019 3 1 px -0.46134 5 2 px -0.39197 1.3 2.00000 0.00000 1 1 s 1.00002 2.3 2.00000 0.00000 3 1 s 0.99953 3.3 2.00000 0.00000 5 1 py 0.99426 4.3 2.00000 0.00000 1 2 s 0.74381 1 4 s -0.25390 3 2 s 0.48542 6 1 s 0.30441 5.3 2.00000 0.00000 1 2 s 0.32775 1 1 pz 0.39642 3 2 s -0.53090 5 2 py 0.28327 6 1 s 0.38941 8 1 s -0.49100 8 3 s 0.32048 6.3 2.00000 0.00000 1 4 s -0.25159 1 1 py -0.53742 1 1 pz -0.31592 3 1 pz 0.55360 6 1 s -0.52923 8 1 s -0.51149 8 3 s 0.32676 7.3 2.00000 0.00000 1 5 s -0.43072 1 1 py -0.42439 1 1 pz 0.42674 3 5 s 0.60163 3 1 pz -0.32624 5 2 py 0.57747 6 1 s -0.39649 8 1 s 0.40003 1.4 1.00000 0.00000 1 1 px 0.76681 3 1 px 0.43798 2.4 1.00000 0.00000 1 1 px -0.61231 3 1 px 1.05630 CI Coefficients of symmetry 1 ============================= 220 20 0.95695155 222 00 -0.17067772 2ba ab -0.09985209 2ab ba -0.09985209 200 22 -0.09206596 220 02 -0.06483447 202 20 -0.05860080 2aa bb 0.05398364 2bb aa 0.05398364 Energy: -551.42731204 CI Coefficients of symmetry 3 ============================= 22a a0 0.94101197 2a0 2a 0.24751041 20a a2 -0.12198865 2a2 0a -0.10038937 2a2 a0 0.08650253 22a 0a -0.08586148 20a 2a 0.08170013 2a0 a2 -0.06582724 Energy: -551.29221349 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -551.427312040814 Nuclear energy 202.70065094 Kinetic energy 551.28309060 One electron energy -1159.08233751 Two electron energy 404.95437453 Virial ratio 2.00026161 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.32747616 Dipole moment /Debye 0.00000000 0.00000000 -0.83230687 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -551.292213492163 Nuclear energy 202.70065094 Kinetic energy 551.69387330 One electron energy -1158.97190911 Two electron energy 404.97904467 Virial ratio 1.99927195 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.66693421 Dipole moment /Debye 0.00000000 0.00000000 -1.69506665 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> -0.327476162598 au = -0.832306865335 Debye !MCSCF expec <1.3|DMZ|1.3> -0.666934210714 au = -1.695066651267 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -91.96556 5 1 s 1.00004 2.1 2.00000 -11.25013 1 1 s 0.99959 3.1 2.00000 -11.23277 3 1 s 1.00002 4.1 2.00000 -8.96748 5 2 s 0.99842 5.1 2.00000 -6.64807 5 1 pz 0.99727 6.1 2.00000 -1.16844 1 2 s 0.54167 3 2 s 0.55547 5 3 s 0.39023 7.1 2.00000 -0.97957 1 1 pz 0.28233 3 2 s -0.62686 5 3 s 0.62301 8 1 s -0.25376 8.1 2.00000 -0.76599 1 2 s 0.53803 1 1 py 0.31774 3 1 pz 0.25933 3 1 py 0.34911 5 3 s -0.41730 6 1 s 0.53222 9.1 2.00000 -0.69687 1 1 py -0.36877 3 1 pz 0.53854 6 1 s -0.35557 8 1 s -0.55553 10.1 2.00000 -0.55036 1 1 pz -0.36762 1 1 py -0.27982 3 1 py 0.78740 6 1 s -0.44474 8 1 s 0.37503 11.1 2.00000 -0.46634 1 1 pz -0.37442 3 1 pz 0.30421 5 3 s 0.28726 5 2 pz 0.73761 8 1 s -0.28708 1.2 2.00000 -6.64698 5 1 px 0.99953 2.2 1.95626 -0.50559 1 1 px 0.45426 3 1 px 0.44439 5 2 px 0.52514 3.2 1.94552 -0.34307 3 1 px 0.58123 5 2 px -0.71241 4.2 0.52949 0.07004 1 1 px 0.84213 3 1 px -0.45917 5 2 px -0.41902 1.3 2.00000 -11.25014 1 1 s 1.00002 2.3 2.00000 -11.23171 3 1 s 0.99953 3.3 2.00000 -6.64872 5 1 py 0.99426 4.3 2.00000 -0.98224 1 2 s 0.74381 1 4 s -0.25390 3 2 s 0.48542 6 1 s 0.30441 5.3 2.00000 -0.74881 1 2 s 0.32775 1 1 pz 0.39642 3 2 s -0.53090 5 2 py 0.28327 6 1 s 0.38941 8 1 s -0.49100 8 3 s 0.32048 6.3 2.00000 -0.57618 1 4 s -0.25159 1 1 py -0.53742 1 1 pz -0.31592 3 1 pz 0.55360 6 1 s -0.52923 8 1 s -0.51149 8 3 s 0.32676 7.3 2.00000 -0.52300 1 5 s -0.43072 1 1 py -0.42439 1 1 pz 0.42674 3 5 s 0.60163 3 1 pz -0.32624 5 2 py 0.57747 6 1 s -0.39649 8 1 s 0.40003 1.4 1.47419 -0.26140 1 1 px 0.76207 3 1 px 0.44611 2.4 0.09453 0.26600 1 1 px -0.61820 3 1 px 1.05289 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 ============================= 220 20 0.95724542 222 00 -0.17067772 2ba ab -0.07278115 2ab ba -0.07278115 b2a ab -0.06776296 a2b ba -0.06776296 220 02 -0.06530061 200 22 -0.05733775 202 20 -0.05604110 a2a bb 0.05397838 b2b aa 0.05397838 Energy: -551.42731204 CI Coefficients of symmetry 3 ============================= 22a a0 0.93950615 a20 2a 0.17636528 2a0 2a 0.17327405 22a 0a -0.09303836 a22 a0 0.08904888 20a a2 -0.07921870 a22 0a -0.07231245 2a2 0a -0.07081423 20a 2a 0.06389631 2a0 a2 -0.06194734 aba 2a -0.05666123 baa a2 -0.05551966 aba a2 0.05504928 Energy: -551.29221349 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1900.36 500 700 610 900 950 970 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 * 39.10 7.91 31.07 0.02 REAL TIME * 45.87 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: 5 Maximum number of spin couplings: 14 Reference space: 25 conf 28 CSFs N elec internal: 1170 conf 1725 CSFs N-1 el internal: 2151 conf 5475 CSFs N-2 el internal: 1930 conf 7815 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: 8 Number of core orbitals: 9 ( 5 1 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 302 ( 102 54 97 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 2.74 sec, npass= 1 Memory used: 3.61 MW Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -551.42731204 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-02 Number of N-2 electron functions: 225 Number of N-1 electron functions: 5475 Number of internal configurations: 679 Number of singly external configurations: 327600 Number of doubly external configurations: 2596290 Total number of contracted configurations: 2924569 Total number of uncontracted configurations: 94354367 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.13D-01 FXMAX= 0.50D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23871239 Zeroth-order valence energy: -17.08973133 Zeroth-order total energy: -457.62779278 First-order energy: -93.79951926 Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 303777 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 1.04660745 -0.01398224 -551.44129428 -0.01398224 -0.70632719 0.47D-01 0.17D+00 4.06 2 1 1 1.21572436 -0.77053155 -552.19784359 -0.75654931 0.00069433 0.84D-04 0.14D-03 4.43 3 1 1 1.21523422 -0.77090931 -552.19822135 -0.00037776 -0.00037131 0.11D-05 0.31D-06 4.79 4 1 1 1.21533694 -0.77094294 -552.19825498 -0.00003362 0.00000435 0.36D-08 0.61D-08 5.16 5 1 1 1.21533815 -0.77094330 -552.19825534 -0.00000036 -0.00000202 0.75D-10 0.27D-10 5.53 6 1 1 1.21533871 -0.77094346 -552.19825550 -0.00000016 0.00000002 0.46D-12 0.59D-12 5.89 Energies without level shift correction: 6 1 1 1.21533871 -0.70634185 -552.13365389 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00214603 0.00101201 Space S -0.10378721 0.04600007 Space P -0.60040861 0.16832662 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.5% S 3.1% 1.5% P 0.3% 19.5% 5.1% Initialization: 67.7% Other: 2.2% Total CPU: 5.9 seconds ===================================== gnormi= 1.00101201 gnorms= 0.04600007 gnormp= 0.16832662 gnorm= 1.21533871 ecorri= -0.00214603 ecorrs= -0.10378721 ecorrp= -0.60040861 ecorr= -0.77094346 Reference coefficients greater than 0.0500000 ============================================= 222222220222220 0.9572455 222222222222200 -0.1706776 2222222/\2222/\ 0.1214203 222222/2/2222\\ 0.0934932 222222/2\2222/\ 0.0815473 222222220222202 -0.0653006 222222/\0222222 0.0605859 222222200222222 -0.0573380 222222202222220 -0.0560407 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 0.00101201 -0.00214603 0.76625883 Singles 0.04600007 -0.10378721 -0.22655906 Pairs 0.16832662 -0.60040859 -1.31064324 Total 1.21533871 -0.70634183 -0.77094346 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.42731204 Nuclear energy 202.70065094 Kinetic energy 551.68315856 One electron energy -1158.66680726 Two electron energy 403.76790082 Virial quotient -1.00093368 Correlation energy -0.77094346 !RSPT2 STATE 1.1 Energy -552.198255503175 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.36002186 Dipole moment /Debye 0.00000000 0.00000000 -0.91502436 !RSPT expec <1.1|H|1.1> -552.081522125557 Correlation energy -0.79508684 !RSPT3 STATE 1.1 Energy -552.222398880507 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1900.36 500 700 610 900 950 970 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 * 57.71 18.61 7.91 31.07 0.02 REAL TIME * 65.70 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: 3 Triplet Number of electrons: 44 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 20 conf 24 CSFs N elec internal: 1110 conf 2220 CSFs N-1 el internal: 2151 conf 8799 CSFs N-2 el internal: 1624 conf 13564 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: 8 Number of core orbitals: 9 ( 5 1 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 302 ( 102 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: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -551.29221349 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-02 Number of N-2 electron functions: 225 Number of N-1 electron functions: 8799 Number of internal configurations: 870 Number of singly external configurations: 522741 Number of doubly external configurations: 2596290 Total number of contracted configurations: 3119901 Total number of uncontracted configurations: 163853443 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.13D-01 FXMAX= 0.50D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23871239 Zeroth-order valence energy: -16.79476303 Zeroth-order total energy: -457.33282447 First-order energy: -93.95938902 Diagonal Coupling coefficients finished. Storage: 647816 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 309902 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 1.04553861 -0.01366158 -551.30587507 -0.01366158 -0.70214778 0.46D-01 0.17D+00 0.19 2 1 1 1.21964770 -0.76930557 -552.06151906 -0.75564399 0.00010987 0.60D-04 0.10D-03 0.71 3 1 1 1.21985722 -0.76973437 -552.06194787 -0.00042881 -0.00026074 0.96D-06 0.26D-06 1.21 4 1 1 1.21993008 -0.76975837 -552.06197187 -0.00002400 0.00000166 0.39D-08 0.64D-08 1.72 5 1 1 1.21993140 -0.76975877 -552.06197227 -0.00000040 -0.00000160 0.11D-09 0.32D-10 2.24 6 1 1 1.21993185 -0.76975890 -552.06197240 -0.00000013 0.00000002 0.82D-12 0.11D-11 2.75 Energies without level shift correction: 6 1 1 1.21993185 -0.70377935 -551.99599284 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00170812 0.00083619 Space S -0.09465008 0.04559008 Space P -0.60742115 0.17350557 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.1% S 6.9% 7.3% P 0.7% 63.3% 12.0% Initialization: 4.0% Other: 4.7% Total CPU: 2.8 seconds ===================================== gnormi= 1.00083619 gnorms= 0.04559008 gnormp= 0.17350557 gnorm= 1.21993185 ecorri= -0.00170812 ecorrs= -0.09465008 ecorrp= -0.60742115 ecorr= -0.76975890 Reference coefficients greater than 0.0500000 ============================================= 22222222/2222/0 0.9395062 222222/2022222/ 0.1763654 2222222/022222/ 0.1732739 22222222/22220/ -0.0930383 222222/222222/0 0.0890488 22222220/2222/2 -0.0792189 222222/\/2222/2 0.0781841 222222/2222220/ -0.0723126 2222222/222220/ -0.0708140 22222220/22222/ 0.0638963 2222222/02222/2 -0.0619473 222222/\/22222/ -0.0611317 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00083619 -0.00170812 0.76602236 Singles 0.04559008 -0.09465007 -0.20704711 Pairs 0.17350557 -0.60742113 -1.32873416 Total 1.21993185 -0.70377933 -0.76975890 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.29221349 Nuclear energy 202.70065094 Kinetic energy 552.06991943 One electron energy -1158.59521755 Two electron energy 403.83259421 Virial quotient -0.99998561 Correlation energy -0.76975890 !RSPT2 STATE 1.3 Energy -552.061972396296 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.62105294 Dipole moment /Debye 0.00000000 0.00000000 -1.57845573 !RSPT expec <1.3|H|1.3> -551.939069206613 Correlation energy -0.78911988 !RSPT3 STATE 1.3 Energy -552.081333374089 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1900.36 500 700 610 900 950 970 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 * 75.38 17.67 18.61 7.91 31.07 0.02 REAL TIME * 84.27 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: 5 Maximum number of spin couplings: 14 Reference space: 25 conf 28 CSFs N elec internal: 1170 conf 1725 CSFs N-1 el internal: 2151 conf 5475 CSFs N-2 el internal: 1930 conf 7815 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: 8 Number of core orbitals: 9 ( 5 1 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 302 ( 102 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 -551.42731204 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-02 Number of N-2 electron functions: 225 Number of N-1 electron functions: 5475 Number of internal configurations: 679 Number of singly external configurations: 327600 Number of doubly external configurations: 2596290 Total number of contracted configurations: 2924569 Total number of uncontracted configurations: 94354367 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.13D-01 FXMAX= 0.50D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23871239 Zeroth-order valence energy: -10.66952758 Zeroth-order total energy: -451.20758903 First-order energy: -100.21972301 Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 303777 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 1.04419335 -0.01325800 -551.44057004 -0.01325800 -0.70299273 0.44D-01 0.17D+00 0.20 2 1 1 1.21251421 -0.76633555 -552.19364759 -0.75307754 0.00063586 0.71D-04 0.13D-03 0.56 3 1 1 1.21205368 -0.76669383 -552.19400587 -0.00035828 -0.00035180 0.94D-06 0.28D-06 0.92 4 1 1 1.21214894 -0.76672498 -552.19403702 -0.00003115 0.00000379 0.30D-08 0.52D-08 1.29 5 1 1 1.21215018 -0.76672535 -552.19403739 -0.00000037 -0.00000185 0.60D-10 0.22D-10 1.66 6 1 1 1.21215068 -0.76672550 -552.19403754 -0.00000015 0.00000002 0.35D-12 0.47D-12 2.03 Energies without level shift correction: 6 1 1 1.21215068 -0.70308029 -552.13039233 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00209997 0.00096458 Space S -0.10166110 0.04371543 Space P -0.59931923 0.16747067 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.5% S 6.9% 4.4% P 1.0% 57.6% 14.8% Initialization: 5.9% Other: 7.9% Total CPU: 2.0 seconds ===================================== gnormi= 1.00096458 gnorms= 0.04371543 gnormp= 0.16747067 gnorm= 1.21215068 ecorri= -0.00209997 ecorrs= -0.10166110 ecorrp= -0.59931923 ecorr= -0.76672550 Reference coefficients greater than 0.0500000 ============================================= 222222220222220 0.9572455 222222222222200 -0.1706776 2222222/\2222/\ 0.1214203 222222/2/2222\\ 0.0934932 222222/2\2222/\ 0.0815473 222222220222202 -0.0653006 222222/\0222222 0.0605859 222222200222222 -0.0573380 222222202222220 -0.0560407 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 0.00096458 -0.00209997 0.76214535 Singles 0.04371543 -0.10166109 -0.22172760 Pairs 0.16747067 -0.59931921 -1.30714324 Total 1.21215068 -0.70308028 -0.76672550 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.42731204 Nuclear energy 202.70065094 Kinetic energy 551.68326589 One electron energy -1158.68289656 Two electron energy 403.78820807 Virial quotient -1.00092584 Correlation energy -0.76672550 !RSPT2 STATE 1.1 Energy -552.194037539067 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.35092884 Dipole moment /Debye 0.00000000 0.00000000 -0.89191373 !RSPT expec <1.1|H|1.1> -552.082989659480 Correlation energy -0.79478007 !RSPT3 STATE 1.1 Energy -552.222092115039 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1900.36 500 700 610 900 950 970 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 * 90.09 14.71 17.67 18.61 7.91 31.07 0.02 REAL TIME * 99.79 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: 3 Triplet Number of electrons: 44 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 20 conf 24 CSFs N elec internal: 1110 conf 2220 CSFs N-1 el internal: 2151 conf 8799 CSFs N-2 el internal: 1624 conf 13564 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: 8 Number of core orbitals: 9 ( 5 1 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 302 ( 102 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: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -551.29221349 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-02 Number of N-2 electron functions: 225 Number of N-1 electron functions: 8799 Number of internal configurations: 870 Number of singly external configurations: 522741 Number of doubly external configurations: 2596290 Total number of contracted configurations: 3119901 Total number of uncontracted configurations: 163853443 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.13D-01 FXMAX= 0.50D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23871239 Zeroth-order valence energy: -10.60608800 Zeroth-order total energy: -451.14414945 First-order energy: -100.14806404 Diagonal Coupling coefficients finished. Storage: 647816 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 309902 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 1.03830587 -0.01149176 -551.30370525 -0.01149176 -0.69148651 0.38D-01 0.17D+00 0.21 2 1 1 1.20880191 -0.75535326 -552.04756675 -0.74386150 0.00012436 0.46D-04 0.82D-04 0.72 3 1 1 1.20896736 -0.75571796 -552.04793145 -0.00036470 -0.00022146 0.61D-06 0.18D-06 1.23 4 1 1 1.20902840 -0.75573789 -552.04795138 -0.00001993 0.00000114 0.21D-08 0.35D-08 1.74 5 1 1 1.20902927 -0.75573814 -552.04795164 -0.00000026 -0.00000118 0.44D-10 0.14D-10 2.26 6 1 1 1.20902960 -0.75573824 -552.04795173 -0.00000010 0.00000001 0.22D-12 0.34D-12 2.77 Energies without level shift correction: 6 1 1 1.20902960 -0.69302936 -551.98524285 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00160711 0.00073331 Space S -0.08845912 0.03829880 Space P -0.60296313 0.16999749 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.1% S 7.6% 6.9% P 0.7% 62.1% 11.2% Initialization: 4.3% Other: 6.1% Total CPU: 2.8 seconds ===================================== gnormi= 1.00073331 gnorms= 0.03829880 gnormp= 0.16999749 gnorm= 1.20902960 ecorri= -0.00160711 ecorrs= -0.08845912 ecorrp= -0.60296313 ecorr= -0.75573824 Reference coefficients greater than 0.0500000 ============================================= 22222222/2222/0 0.9395062 222222/2022222/ 0.1763654 2222222/022222/ 0.1732739 22222222/22220/ -0.0930383 222222/222222/0 0.0890488 22222220/2222/2 -0.0792189 222222/\/2222/2 0.0781841 222222/2222220/ -0.0723126 2222222/222220/ -0.0708140 22222220/22222/ 0.0638963 2222222/02222/2 -0.0619473 222222/\/22222/ -0.0611317 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00073331 -0.00160710 0.75223317 Singles 0.03829880 -0.08845912 -0.19292672 Pairs 0.16999749 -0.60296312 -1.31504470 Total 1.20902960 -0.69302935 -0.75573824 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.29221349 Nuclear energy 202.70065094 Kinetic energy 552.06912014 One electron energy -1158.61235036 Two electron energy 403.86374768 Virial quotient -0.99996166 Correlation energy -0.75573824 !RSPT2 STATE 1.3 Energy -552.047951732423 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.63118576 Dipole moment /Debye 0.00000000 0.00000000 -1.60420912 !RSPT expec <1.3|H|1.3> -551.942926196114 Correlation energy -0.78673092 !RSPT3 STATE 1.3 Energy -552.078944407702 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1900.36 500 700 610 900 950 970 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 * 107.78 17.69 14.71 17.67 18.61 7.91 31.07 0.02 REAL TIME * 118.35 SEC DISK USED * 6.08 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -552.078944407702 RS3 RS3 RS3 RS3 MULTI -552.07894441 -552.22209212 -552.08133337 -552.22239888 -551.29221349 ********************************************************************************************************************************** Molpro calculation terminated