Working directory : /state/partition1/1198427/molpro.v7ShNpgT5Y/ Global scratch directory : /state/partition1/1198427/molpro.v7ShNpgT5Y/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1198427/molpro.v7ShNpgT5Y/ id : irsamc Nodes nprocs compute-1-4.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.00 sec ***,isobutene, CASPT3(4,5)/aug-cc-pVTZ 1A1,2A1 calculation including sigma CC and si memory,2000,m file,2,isobut_sa2cas5_avtz_a1.wfu GEOMTYP=xyz BOHR GEOMETRY={ 12 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 0.00000000 2.70790758 C 0.00000000 0.00000000 0.18431282 C 0.00000000 2.39894572 -1.32482735 C 0.00000000 -2.39894572 -1.32482735 H 0.00000000 1.74848405 3.76691310 H 0.00000000 -1.74848405 3.76691310 H 0.00000000 4.05897160 -0.10582007 H 0.00000000 -4.05897160 -0.10582007 H 1.66026992 2.48337908 -2.55086178 H -1.66026992 2.48337908 -2.55086178 H 1.66026992 -2.48337908 -2.55086178 H -1.66026992 -2.48337908 -2.55086178} BASIS=AVTZ INT {MULTI occ,9,4,5,1 closed,7,1,5,1 wf,32,1,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,32,1,0} {RS3,shift=0.3 wf,32,1,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,32,1,0} {RS3,shift=0.3,ipea=0.25 wf,32,1,0 state,1,2} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.14 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * isobutene, CASPT3(4,5)/aug-cc-pVTZ 1A1,2A1 calculation including sigma 64 bit serial version DATE: 07-Feb-22 TIME: 23:21:07 ********************************************************************************************************************************** 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 isobut_sa2cas5_avtz_a1.wfu assigned. Implementation=df Size= 24.12 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 = 32.00000000 _PROGRAM = NEVPT2 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.22180024 _HOMO = 2.20000000 _EHOMO = -0.34366237 _LUMO = 3.20000000 _ELUMO = 0.17847878 _ENERGC = -156.59023585 _ENERGY = -156.59599775 _ENERGY_METHOD = NEVPT2 _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 119.98701648 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2142.20000000 _STATUS = -1.00000000 _VERSION = 0.20190010D+07 _DATE = 04-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/ISOBUTENE/molpro.xml _PGROUP = C2v _TIME = 22:08:32 _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) = 6.71331653 6.71331653 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -1.42586686 -1.42586686 _TRDMX = -0.00000000 _TRDMY = -0.00000000 _TRDMZ = -0.67576881 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 10 24.12 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.18 0.02 REAL TIME * 0.47 SEC DISK USED * 35.62 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry C S aug-cc-pVTZ selected for orbital group 1 Library entry C P aug-cc-pVTZ selected for orbital group 1 Library entry C D aug-cc-pVTZ selected for orbital group 1 Library entry C F aug-cc-pVTZ selected for orbital group 1 Library entry H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 0.000000000 2.707907580 2 C 6.00 0.000000000 0.000000000 0.184312820 3 C 6.00 0.000000000 2.398945720 -1.324827350 4 C 6.00 0.000000000 -2.398945720 -1.324827350 5 H 1.00 0.000000000 1.748484050 3.766913100 6 H 1.00 0.000000000 -1.748484050 3.766913100 7 H 1.00 0.000000000 4.058971600 -0.105820070 8 H 1.00 0.000000000 -4.058971600 -0.105820070 9 H 1.00 1.660269920 2.483379080 -2.550861780 10 H 1.00 -1.660269920 2.483379080 -2.550861780 11 H 1.00 1.660269920 -2.483379080 -2.550861780 12 H 1.00 -1.660269920 -2.483379080 -2.550861780 Bond lengths in Bohr (Angstrom) 1-2 2.523594760 1-5 2.044184230 1-6 2.044184230 2-3 2.834156774 2-4 2.834156774 ( 1.335428837) ( 1.081735709) ( 1.081735709) ( 1.499771177) ( 1.499771177) 3- 7 2.059530206 3- 9 2.065619913 3-10 2.065619913 4- 8 2.059530206 4-11 2.065619913 ( 1.089856450) ( 1.093078984) ( 1.093078984) ( 1.089856450) ( 1.093078984) 4-12 2.065619913 ( 1.093078984) Bond angles 1-2-3 122.17337201 1-2-4 122.17337201 2-1-5 121.20206038 2-1-6 121.20206038 2- 3- 7 111.53566261 2- 3- 9 110.52709632 2- 3-10 110.52709632 2- 4- 8 111.53566261 2- 4-11 110.52709632 2- 4-12 110.52709632 3- 2- 4 115.65325598 5- 1- 6 117.59587924 7- 3- 9 108.56397418 7- 3-10 108.56397418 8- 4-11 108.56397418 8- 4-12 108.56397418 9- 3-10 106.98201889 11- 4-12 106.98201889 NUCLEAR CHARGE: 32 NUMBER OF PRIMITIVE AOS: 484 NUMBER OF SYMMETRY AOS: 432 NUMBER OF CONTRACTIONS: 368 ( 123A1 + 75B1 + 107B2 + 63A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 4 ( 3A1 + 0B1 + 1B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 24 ( 10A1 + 4B1 + 8B2 + 2A2 ) NUCLEAR REPULSION ENERGY 119.98701648 Eigenvalues of metric 1 0.491E-05 0.100E-04 0.192E-04 0.400E-04 0.420E-04 0.696E-04 0.740E-04 0.157E-03 2 0.774E-04 0.572E-03 0.656E-03 0.822E-03 0.107E-02 0.227E-02 0.295E-02 0.369E-02 3 0.396E-05 0.103E-04 0.164E-04 0.210E-04 0.545E-04 0.105E-03 0.126E-03 0.276E-03 4 0.568E-04 0.160E-03 0.531E-03 0.755E-03 0.164E-02 0.209E-02 0.301E-02 0.432E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 3379.298 MB (compressed) written to integral file ( 59.1%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 583527744. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 19 SEGMENT LENGTH: 31999734 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 714480928. AND WROTE 575282145. INTEGRALS IN 1656 RECORDS. CPU TIME: 18.54 SEC, REAL TIME: 31.99 SEC SORT2 READ 575282145. AND WROTE 583527744. INTEGRALS IN 12891 RECORDS. CPU TIME: 22.07 SEC, REAL TIME: 26.73 SEC FILE SIZES: FILE 1: 3412.4 MBYTE, FILE 4: 6945.8 MBYTE, TOTAL: 10358.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2796.77 500 700 610 900 950 970 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 10 24.12 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 82.33 82.13 0.02 REAL TIME * 143.07 SEC DISK USED * 9.67 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: 14 ( 7 1 5 1 ) Number of active orbitals: 5 ( 2 3 0 0 ) Number of external orbitals: 349 ( 114 71 102 62 ) State symmetry 1 Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=1 Number of states: 2 Number of CSFs: 28 (52 determinants, 100 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state 1.1) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.50000 0.50000 Number of orbital rotations: 1899 ( 17 closed/active, 1441 closed/virtual, 0 active/active, 441 active/virtual ) Total number of variables: 2003 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 4 2 0 -156.08208947 -156.08208947 -0.00000000 0.00000001 0.00000000 0.00000000 0.44E-07 10.31 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.20E-08) Final energy: -156.08208947 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s -1.00135 2.1 2.00000 0.00000 2 1 s 0.99928 3.1 2.00000 0.00000 1 1 s 0.99931 4.1 2.00000 0.00000 2 2 s 0.40907 3 2 s 0.71752 7 1 s 0.25468 9 1 s 0.39663 5.1 2.00000 0.00000 1 2 s 0.67449 1 1 pz 0.34061 5 1 s 0.70346 5 3 s -0.30066 6.1 2.00000 0.00000 2 2 s -0.55334 2 1 pz 0.27992 3 1 py 0.52581 7 1 s 0.41620 7 3 s -0.25204 9 1 s 0.36149 7.1 2.00000 0.00000 3 1 pz 0.61084 7 1 s 0.62873 7 3 s -0.28137 9 1 s -0.52473 8.1 1.00000 0.00000 1 2 s -0.43034 1 1 pz 0.63031 2 2 s -0.42629 2 4 s 0.33274 2 1 pz -0.63453 2 3 pz 0.39065 9.1 1.00000 0.00000 1 2 s -0.97975 1 5 s -0.49110 1 1 pz 1.22467 1 2 pz 0.31597 1 3 pz 0.35364 2 2 s 0.99681 2 4 s 0.76343 2 5 s 0.60206 2 1 pz 1.23379 2 2 pz 0.26345 5 2 s -0.44008 5 3 s -0.59155 1.2 2.00000 0.00000 3 1 px 0.63332 9 1 s 0.78099 9 3 s -0.44423 2.2 1.00000 0.00000 1 1 px 0.60927 2 1 px 0.55780 9 1 s -0.29814 3.2 1.00000 0.00000 1 3 px 0.45493 1 4 px 0.90791 2 3 d1+ -0.33290 3 4 px -0.66137 9 4 s 2.55284 4.2 1.00000 0.00000 1 1 px -1.03091 2 1 px 0.87842 9 4 s 0.49058 1.3 2.00000 0.00000 3 1 s 1.00041 2.3 2.00000 0.00000 3 2 s 0.79705 7 1 s 0.37547 9 1 s 0.49674 3.3 2.00000 0.00000 1 1 py 0.45617 2 1 py 0.33025 3 1 pz 0.45717 5 1 s 0.52591 5 3 s -0.33397 9 1 s -0.45316 9 3 s 0.25752 4.3 2.00000 0.00000 1 1 py -0.39221 3 1 py 0.39507 3 1 pz 0.42407 5 1 s -0.48651 7 1 s 0.63897 7 3 s -0.32587 9 1 s -0.37331 5.3 2.00000 0.00000 1 1 py 0.32393 2 1 py -0.54422 3 4 s 0.36943 3 1 py 0.55706 5 1 s 0.49677 7 1 s 0.31944 1.4 2.00000 0.00000 3 1 px 0.68060 9 1 s 0.85530 9 3 s -0.33888 CI Coefficients of symmetry 1 ============================= 20 200 0.98118311 0.03144137 20 ab0 -0.01444124 0.69565926 20 ba0 0.01444124 -0.69565926 20 002 -0.14634561 0.03658050 20 0ba -0.03452378 0.08159204 20 0ab 0.03452378 -0.08159204 02 200 -0.05869959 -0.00218347 ab b0a -0.05309131 0.00336641 ba a0b -0.05309131 0.00336641 Energy: -156.20884108 -155.95533785 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -156.208841079733 Nuclear energy 119.98701648 Kinetic energy 156.51489527 One electron energy -447.89562566 Two electron energy 171.69976810 Virial ratio 1.99804457 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.37402061 Dipole moment /Debye 0.00000000 0.00000000 -0.95060331 Results for state 2.1 ===================== !MCSCF STATE 2.1 Energy -155.955337850646 Nuclear energy 119.98701648 Kinetic energy 155.61832322 One electron energy -442.29886036 Two electron energy 166.35650603 Virial ratio 2.00216565 !MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 0.57712872 Dipole moment /Debye 0.00000000 0.00000000 1.46681881 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> -0.374020614875 au = -0.950603314353 Debye !MCSCF expec <2.1|DMZ|2.1> 0.577128717806 au = 1.466818806602 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMZ|2.1> -0.675768875431 au = -1.717520658418 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -11.30663 2 1 s 1.00010 2.1 2.00000 -11.27720 1 1 s 1.00015 3.1 2.00000 -11.25482 3 1 s -1.00133 4.1 2.00000 -1.08412 2 2 s 0.45462 3 2 s 0.69349 9 1 s 0.35140 5.1 2.00000 -0.87799 1 2 s 0.68224 1 1 pz 0.34316 5 1 s 0.70973 5 3 s -0.30519 6.1 2.00000 -0.73489 2 2 s -0.52518 2 1 pz 0.26527 3 2 s 0.28348 3 1 py 0.51205 7 1 s 0.41688 9 1 s 0.41866 7.1 2.00000 -0.60486 3 1 pz 0.60523 3 1 py 0.26069 7 1 s 0.63764 7 3 s -0.28887 9 1 s -0.52153 8.1 1.98389 -0.81337 1 2 s -0.42769 1 1 pz 0.62699 2 2 s -0.42898 2 4 s 0.33068 2 1 pz -0.63787 2 3 pz 0.39018 9.1 0.01592 0.92534 1 2 s -0.98091 1 5 s -0.49102 1 1 pz 1.22637 1 2 pz 0.31580 1 3 pz 0.35379 2 2 s 0.99565 2 4 s 0.76432 2 5 s 0.60251 2 1 pz 1.23207 2 2 pz 0.26362 5 2 s -0.44014 5 3 s -0.59200 1.2 2.00000 -0.62450 3 1 px 0.63332 9 1 s 0.78099 9 3 s -0.44423 2.2 1.46230 -0.32283 1 1 px 0.62951 2 1 px 0.54368 9 1 s -0.29369 3.2 0.50202 0.02586 1 3 px 0.44301 1 4 px 0.89197 2 1 px -0.27605 2 3 d1+ -0.33700 3 4 px -0.64798 9 4 s 2.50901 4.2 0.03588 0.26245 1 1 px -1.01736 1 4 px 0.25074 2 1 px 0.87065 9 4 s 0.68450 1.3 2.00000 -11.25484 3 1 s 1.00041 2.3 2.00000 -0.98178 2 1 py 0.26741 3 2 s 0.79769 7 1 s 0.36512 9 1 s 0.46743 3.3 2.00000 -0.67589 1 1 py 0.52098 2 1 py 0.33045 3 1 pz 0.36471 5 1 s 0.60844 5 3 s -0.36334 9 1 s -0.39938 4.3 2.00000 -0.56326 1 1 py -0.36371 3 1 pz 0.54742 5 1 s -0.48102 7 1 s 0.56939 7 3 s -0.29736 9 1 s -0.48195 9 3 s 0.26697 5.3 2.00000 -0.52777 2 1 py -0.52799 3 4 s 0.37089 3 1 py 0.63185 5 1 s 0.39634 7 1 s 0.48372 1.4 2.00000 -0.57103 3 1 px 0.68060 9 1 s 0.85530 9 3 s -0.33888 Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 20 200 0.98098918 0.01298533 20 ba0 0.00242375 -0.69862097 20 ab0 -0.00242375 0.69862097 20 002 -0.13994724 0.02442417 20 0ab 0.04411409 -0.07264390 20 0ba -0.04411409 0.07264390 02 200 -0.05867093 -0.00106899 ab b0a -0.05221093 0.00408759 ba a0b -0.05221093 0.00408759 Energy: -156.20884108 -155.95533785 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2872.35 500 700 610 900 950 970 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 10 24.12 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 98.64 16.31 82.13 0.02 REAL TIME * 162.18 SEC DISK USED * 9.67 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: 32 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 25 conf 28 CSFs N elec internal: 3030 conf 5575 CSFs N-1 el internal: 3285 conf 9570 CSFs N-2 el internal: 1690 conf 6905 CSFs Number of electrons in valence space: 24 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 10 ( 4 1 4 1 ) Number of active orbitals: 5 ( 2 3 0 0 ) Number of external orbitals: 349 ( 114 71 102 62 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 6.77 sec, npass= 1 Memory used: 4.52 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -156.20884108 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.72D-05 Number of N-2 electron functions: 224 Number of N-1 electron functions: 9570 Number of internal configurations: 1447 Number of singly external configurations: 832695 Number of doubly external configurations: 3434861 Total number of contracted configurations: 4269003 Total number of uncontracted configurations: 107715095 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.15D+00 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 119.98701648 Core energy: -181.53834826 Zeroth-order valence energy: -15.01058775 Zeroth-order total energy: -76.56191953 First-order energy: -79.64692155 Diagonal Coupling coefficients finished. Storage: 1055943 words, CPU-Time: 0.03 seconds. Energy denominators for pairs finished in 0 passes. Storage: 370057 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 1.02737263 -0.00821179 -156.21705287 -0.00821179 -0.61069866 0.27D-01 0.15D+00 9.52 2 1 1 1.17363449 -0.65210183 -156.86094291 -0.64389004 0.00126024 0.71D-03 0.49D-03 10.73 3 1 1 1.16691029 -0.65265863 -156.86149971 -0.00055680 -0.00131875 0.20D-04 0.10D-04 11.94 4 1 1 1.16769531 -0.65295483 -156.86179591 -0.00029620 0.00010613 0.75D-06 0.33D-06 13.15 5 1 1 1.16765984 -0.65294622 -156.86178730 0.00000861 -0.00003756 0.33D-07 0.11D-07 14.36 6 1 1 1.16767423 -0.65295065 -156.86179173 -0.00000443 0.00000419 0.16D-08 0.49D-09 15.58 7 1 1 1.16767373 -0.65295047 -156.86179155 0.00000018 -0.00000136 0.90D-10 0.23D-10 16.78 8 1 1 1.16767412 -0.65295057 -156.86179165 -0.00000010 0.00000018 0.53D-11 0.12D-11 17.99 Energies without level shift correction: 8 1 1 1.16767412 -0.60264834 -156.81148942 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00415018 0.00195376 Space S -0.06549770 0.02500879 Space P -0.53300046 0.14071156 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.7% S 3.5% 2.3% P 0.3% 31.8% 6.7% Initialization: 51.4% Other: 3.3% Total CPU: 18.0 seconds ===================================== gnormi= 1.00195376 gnorms= 0.02500879 gnormp= 0.14071156 gnorm= 1.16767412 ecorri= -0.00415018 ecorrs= -0.06549770 ecorrp= -0.53300046 ecorr= -0.65295057 Reference coefficients greater than 0.0500000 ============================================= 222220220022222 0.9809892 222220200222222 -0.1399473 2222/\2/0\22222 0.0829168 22222020/\22222 0.0623866 222202220022222 -0.0586709 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 0.00195376 -0.00415018 0.64395730 Singles 0.02500879 -0.06549765 -0.14192935 Pairs 0.14071156 -0.53300042 -1.15497853 Total 1.16767412 -0.60264825 -0.65295057 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -156.20884108 Nuclear energy 119.98701648 Kinetic energy 156.61837897 One electron energy -446.89671219 Two electron energy 170.04790405 Virial quotient -1.00155418 Correlation energy -0.65295057 !RSPT2 STATE 1.1 Energy -156.861791653775 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.27909976 Dipole moment /Debye 0.00000000 0.00000000 -0.70935436 !RSPT expec <1.1|H|1.1> -156.797447452198 Correlation energy -0.68730039 !RSPT3 STATE 1.1 Energy -156.896141474185 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2872.35 500 700 610 900 950 970 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 10 24.12 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 152.36 53.71 16.31 82.13 0.02 REAL TIME * 218.96 SEC DISK USED * 9.67 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 1 Singlet Number of electrons: 32 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 25 conf 28 CSFs N elec internal: 3030 conf 5575 CSFs N-1 el internal: 3285 conf 9570 CSFs N-2 el internal: 1690 conf 6905 CSFs Number of electrons in valence space: 24 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 10 ( 4 1 4 1 ) Number of active orbitals: 5 ( 2 3 0 0 ) Number of external orbitals: 349 ( 114 71 102 62 ) 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: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -155.95533785 1 -156.20884108 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-03 Number of N-2 electron functions: 225 Number of N-1 electron functions: 9570 Number of internal configurations: 1447 Number of singly external configurations: 832695 Number of doubly external configurations: 3451178 Total number of contracted configurations: 4285320 Total number of uncontracted configurations: 107715095 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.17D+00 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 119.98701648 Core energy: -181.53834826 Zeroth-order valence energy: -18.08768632 Zeroth-order total energy: -79.63901810 First-order energy: -76.31631975 Diagonal Coupling coefficients finished. Storage: 1056028 words, CPU-Time: 0.03 seconds. Energy denominators for pairs finished in 0 passes. Storage: 370407 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.03437440 -0.01031232 -155.96565017 -0.01031232 -0.57543842 0.34D-01 0.13D+00 0.67 2 1 2 1.16700160 -0.64025007 -156.59558792 -0.62993775 -0.00100596 0.39D-03 0.24D-03 1.91 3 1 2 1.17306911 -0.64384681 -156.59918466 -0.00359674 -0.00087360 0.10D-04 0.37D-05 3.14 4 1 2 1.17355848 -0.64403198 -156.59936983 -0.00018517 -0.00003891 0.37D-06 0.15D-06 4.37 5 1 2 1.17362619 -0.64405371 -156.59939156 -0.00002172 -0.00002164 0.20D-07 0.69D-08 5.61 6 1 2 1.17363681 -0.64405700 -156.59939485 -0.00000329 -0.00000179 0.11D-08 0.41D-09 6.85 7 1 2 1.17363925 -0.64405769 -156.59939554 -0.00000069 -0.00000078 0.73D-10 0.27D-10 8.08 8 1 2 1.17363970 -0.64405781 -156.59939566 -0.00000012 -0.00000009 0.51D-11 0.19D-11 9.32 Energies without level shift correction: 8 1 2 1.17363970 -0.59196590 -156.54730375 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00657028 0.00375038 Space S -0.07910295 0.03477672 Space P -0.50629267 0.13511260 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.7% S 8.3% 4.5% P 0.6% 61.6% 13.0% Initialization: 2.9% Other: 6.4% Total CPU: 9.3 seconds ===================================== gnormi= 1.00375038 gnorms= 0.03477672 gnormp= 0.13511260 gnorm= 1.17363970 ecorri= -0.00657028 ecorrs= -0.07910295 ecorrp= -0.50629267 ecorr= -0.64405781 Reference coefficients greater than 0.0500000 ============================================= 2222202/\022222 0.9879993 22222020/\22222 -0.1027330 2222/\20/\22222 0.0729141 2222022/\022222 -0.0607399 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00375038 -0.00657027 0.62976082 Singles 0.03477672 -0.07910291 -0.17212769 Pairs 0.13511260 -0.50629263 -1.10169094 Total 1.17363970 -0.59196582 -0.64405781 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -155.95533785 Nuclear energy 119.98701648 Kinetic energy 156.25545448 One electron energy -442.68217310 Two electron energy 166.09576096 Virial quotient -1.00220115 Correlation energy -0.64405781 !RSPT2 STATE 2.1 Energy -156.599395661267 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.50807948 Dipole moment /Debye 0.00000000 0.00000000 1.29132465 !RSPT expec <2.1|H|2.1> -156.532085770601 Correlation energy -0.67689429 !RSPT3 STATE 2.1 Energy -156.632232145253 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2872.35 500 700 610 900 950 970 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 10 24.12 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 197.70 45.33 53.71 16.31 82.13 0.02 REAL TIME * 266.40 SEC DISK USED * 9.67 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: 32 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 25 conf 28 CSFs N elec internal: 3030 conf 5575 CSFs N-1 el internal: 3285 conf 9570 CSFs N-2 el internal: 1690 conf 6905 CSFs Number of electrons in valence space: 24 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 10 ( 4 1 4 1 ) Number of active orbitals: 5 ( 2 3 0 0 ) Number of external orbitals: 349 ( 114 71 102 62 ) 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: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -156.20884108 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.72D-05 Number of N-2 electron functions: 224 Number of N-1 electron functions: 9570 Number of internal configurations: 1447 Number of singly external configurations: 832695 Number of doubly external configurations: 3434861 Total number of contracted configurations: 4269003 Total number of uncontracted configurations: 107715095 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.15D+00 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 119.98701648 Core energy: -181.53834826 Zeroth-order valence energy: -9.04722131 Zeroth-order total energy: -70.59855309 First-order energy: -85.61028799 Diagonal Coupling coefficients finished. Storage: 1055943 words, CPU-Time: 0.03 seconds. Energy denominators for pairs finished in 0 passes. Storage: 370057 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 1.02456839 -0.00737052 -156.21621160 -0.00737052 -0.60823630 0.25D-01 0.15D+00 0.53 2 1 1 1.17134372 -0.64962435 -156.85846543 -0.64225383 0.00089090 0.52D-03 0.46D-03 1.74 3 1 1 1.16473625 -0.65004269 -156.85888377 -0.00041835 -0.00121397 0.14D-04 0.82D-05 2.95 4 1 1 1.16547565 -0.65031741 -156.85915849 -0.00027472 0.00008524 0.44D-06 0.27D-06 4.16 5 1 1 1.16545090 -0.65031166 -156.85915274 0.00000575 -0.00003297 0.18D-07 0.87D-08 5.37 6 1 1 1.16546280 -0.65031533 -156.85915641 -0.00000367 0.00000323 0.75D-09 0.38D-09 6.58 7 1 1 1.16546276 -0.65031529 -156.85915637 0.00000004 -0.00000114 0.37D-10 0.16D-10 7.79 Energies without level shift correction: 7 1 1 1.16546276 -0.60067646 -156.80951754 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00401005 0.00178793 Space S -0.06390390 0.02312679 Space P -0.53276251 0.14054804 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.7% S 6.9% 4.6% P 0.8% 63.0% 13.2% Initialization: 3.2% Other: 6.5% Total CPU: 7.8 seconds ===================================== gnormi= 1.00178793 gnorms= 0.02312679 gnormp= 0.14054804 gnorm= 1.16546276 ecorri= -0.00401005 ecorrs= -0.06390390 ecorrp= -0.53276251 ecorr= -0.65031529 Reference coefficients greater than 0.0500000 ============================================= 222220220022222 0.9809892 222220200222222 -0.1399473 2222/\2/0\22222 0.0829168 22222020/\22222 0.0623866 222202220022222 -0.0586709 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 0.00178793 -0.00401003 0.64163255 Singles 0.02312679 -0.06390395 -0.13836966 Pairs 0.14054804 -0.53276259 -1.15357819 Total 1.16546276 -0.60067656 -0.65031529 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -156.20884108 Nuclear energy 119.98701648 Kinetic energy 156.65600798 One electron energy -447.00851487 Two electron energy 170.16234201 Virial quotient -1.00129678 Correlation energy -0.65031529 !RSPT2 STATE 1.1 Energy -156.859156371835 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.29536325 Dipole moment /Debye 0.00000000 0.00000000 -0.75068933 !RSPT expec <1.1|H|1.1> -156.798178171542 Correlation energy -0.68685066 !RSPT3 STATE 1.1 Energy -156.895691736776 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2872.35 500 700 610 900 950 970 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 10 24.12 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 241.24 43.54 45.33 53.71 16.31 82.13 0.02 REAL TIME * 311.95 SEC DISK USED * 9.67 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 1 Singlet Number of electrons: 32 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 25 conf 28 CSFs N elec internal: 3030 conf 5575 CSFs N-1 el internal: 3285 conf 9570 CSFs N-2 el internal: 1690 conf 6905 CSFs Number of electrons in valence space: 24 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 10 ( 4 1 4 1 ) Number of active orbitals: 5 ( 2 3 0 0 ) Number of external orbitals: 349 ( 114 71 102 62 ) 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: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -155.95533785 1 -156.20884108 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-03 Number of N-2 electron functions: 225 Number of N-1 electron functions: 9570 Number of internal configurations: 1447 Number of singly external configurations: 832695 Number of doubly external configurations: 3451178 Total number of contracted configurations: 4285320 Total number of uncontracted configurations: 107715095 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.17D+00 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 119.98701648 Core energy: -181.53834826 Zeroth-order valence energy: -12.34995793 Zeroth-order total energy: -73.90128972 First-order energy: -82.05404814 Diagonal Coupling coefficients finished. Storage: 1056028 words, CPU-Time: 0.02 seconds. Energy denominators for pairs finished in 0 passes. Storage: 370407 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.02872759 -0.00861828 -155.96395613 -0.00861828 -0.56897907 0.29D-01 0.13D+00 0.67 2 1 2 1.15932846 -0.63123423 -156.58657208 -0.62261595 -0.00115428 0.29D-03 0.21D-03 1.91 3 1 2 1.16513360 -0.63460458 -156.58994243 -0.00337035 -0.00078065 0.70D-05 0.31D-05 3.13 4 1 2 1.16558458 -0.63477286 -156.59011071 -0.00016828 -0.00004034 0.21D-06 0.11D-06 4.37 5 1 2 1.16564068 -0.63479080 -156.59012865 -0.00001794 -0.00001814 0.92D-08 0.43D-08 5.61 6 1 2 1.16564934 -0.63479348 -156.59013133 -0.00000268 -0.00000171 0.43D-09 0.21D-09 6.84 7 1 2 1.16565107 -0.63479396 -156.59013182 -0.00000048 -0.00000060 0.23D-10 0.11D-10 8.07 8 1 2 1.16565139 -0.63479405 -156.59013190 -0.00000008 -0.00000008 0.14D-11 0.66D-12 9.31 Energies without level shift correction: 8 1 2 1.16565139 -0.58509863 -156.54043648 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00603389 0.00298698 Space S -0.07468994 0.02938056 Space P -0.50437480 0.13328385 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.7% S 8.2% 4.5% P 0.8% 61.7% 13.1% Initialization: 2.8% Other: 6.3% Total CPU: 9.3 seconds ===================================== gnormi= 1.00298698 gnorms= 0.02938056 gnormp= 0.13328385 gnorm= 1.16565139 ecorri= -0.00603389 ecorrs= -0.07468994 ecorrp= -0.50437480 ecorr= -0.63479405 Reference coefficients greater than 0.0500000 ============================================= 2222202/\022222 0.9879993 22222020/\22222 -0.1027330 2222/\20/\22222 0.0729141 2222022/\022222 -0.0607399 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00298698 -0.00603388 0.62170123 Singles 0.02938056 -0.07468991 -0.16206744 Pairs 0.13328385 -0.50437478 -1.09442784 Total 1.16565139 -0.58509857 -0.63479405 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -155.95533785 Nuclear energy 119.98701648 Kinetic energy 156.21416916 One electron energy -442.57417285 Two electron energy 165.99702447 Virial quotient -1.00240671 Correlation energy -0.63479405 !RSPT2 STATE 2.1 Energy -156.590131898303 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.50616731 Dipole moment /Debye 0.00000000 0.00000000 1.28646470 !RSPT expec <2.1|H|2.1> -156.533671004382 Correlation energy -0.67413487 !RSPT3 STATE 2.1 Energy -156.629472720571 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2872.35 500 700 610 900 950 970 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 10 24.12 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 286.63 45.38 43.54 45.33 53.71 16.31 82.13 0.02 REAL TIME * 359.39 SEC DISK USED * 9.67 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -156.629472720571 RS3 RS3 RS3 RS3 MULTI -156.62947272 -156.89569174 -156.63223215 -156.89614147 -155.95533785 ********************************************************************************************************************************** Molpro calculation terminated