Working directory : /state/partition1/1198435/molpro.JNiz8c0aBW/ Global scratch directory : /state/partition1/1198435/molpro.JNiz8c0aBW/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1198435/molpro.JNiz8c0aBW/ 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(4,4)/aug-cc-pVTZ 1A1 and triplet 1A1 calculation including sig memory,2000,m file,2,isobut_sa2cas4_avtz_3a1.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,9,3,5,1 closed,7,1,5,1 wf,32,1,0 wf,32,1,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,32,1,0} {RS3,shift=0.3 wf,32,1,2} {RS3,shift=0.3,ipea=0.25 wf,32,1,0} {RS3,shift=0.3,ipea=0.25 wf,32,1,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.13 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(4,4)/aug-cc-pVTZ 1A1 and triplet 1A1 calculation inc 64 bit serial version DATE: 08-Feb-22 TIME: 09:01:01 ********************************************************************************************************************************** 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_sa2cas4_avtz_3a1.wfu assigned. Implementation=df Size= 23.98 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 = -156.68548220 _ENERGY = -156.68779617 _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) = 7.08768434 7.08768434 _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 = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 10 23.98 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.19 0.03 REAL TIME * 0.64 SEC DISK USED * 35.48 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: 18.74 SEC, REAL TIME: 30.90 SEC SORT2 READ 575282145. AND WROTE 583527744. INTEGRALS IN 12891 RECORDS. CPU TIME: 22.06 SEC, REAL TIME: 25.98 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 23.98 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 82.49 82.30 0.03 REAL TIME * 146.59 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: 4 ( 2 2 0 0 ) Number of external orbitals: 350 ( 114 72 102 62 ) State symmetry 1 Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 12 (20 determinants, 36 intermediate states) State symmetry 2 Number of active electrons: 4 Spin symmetry=Triplet Space symmetry=1 Number of states: 1 Number of CSFs: 7 (8 determinants, 16 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 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 1830 ( 16 closed/active, 1442 closed/virtual, 0 active/active, 372 active/virtual ) Total number of variables: 1858 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 3 4 0 -156.12903558 -156.12903558 -0.00000000 0.00000000 0.00000000 0.00000000 0.44E-10 8.78 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.87E-11) Final energy: -156.12903558 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s -0.99429 2.1 2.00000 0.00000 2 1 s 0.99269 3.1 2.00000 0.00000 1 1 s 0.99995 4.1 2.00000 0.00000 2 2 s 0.40599 3 2 s 0.71671 9 1 s 0.38174 5.1 2.00000 0.00000 1 2 s 0.66284 1 1 pz 0.34980 5 1 s 0.72135 5 3 s -0.29059 6.1 2.00000 0.00000 2 2 s -0.51006 2 1 pz 0.27938 3 1 py 0.53673 7 1 s 0.42505 7 3 s -0.25170 9 1 s 0.38959 7.1 2.00000 0.00000 3 1 pz 0.60598 7 1 s 0.63135 7 3 s -0.26438 9 1 s -0.53107 8.1 1.00000 0.00000 1 2 s -0.44285 1 1 pz 0.60766 2 2 s -0.45729 2 4 s 0.32589 2 1 pz -0.60867 2 3 pz 0.37919 9.1 1.00000 0.00000 1 2 s -1.02033 1 4 s -0.29836 1 5 s -0.56152 1 1 pz 1.18034 1 2 pz 0.41821 1 3 pz 0.56197 2 2 s 1.05432 2 4 s 1.07955 2 5 s 0.71128 2 1 pz 1.17579 2 2 pz 0.35505 2 3 pz 0.41132 5 2 s -0.46911 5 3 s -0.67736 1.2 2.00000 0.00000 3 1 px 0.63403 9 1 s 0.81094 9 3 s -0.41746 2.2 1.00000 0.00000 1 1 px 0.62581 2 1 px 0.58307 3.2 1.00000 0.00000 1 1 px 0.67193 2 1 px -0.76841 9 1 s 0.25706 1.3 2.00000 0.00000 3 1 s 1.00045 2.3 2.00000 0.00000 3 2 s 0.79859 7 1 s 0.36998 9 1 s 0.48199 3.3 2.00000 0.00000 1 1 py 0.47367 2 1 py 0.32351 3 1 pz 0.41623 5 1 s 0.56814 5 3 s -0.32214 9 1 s -0.42971 4.3 2.00000 0.00000 1 1 py -0.35387 3 1 py 0.34372 3 1 pz 0.47727 5 1 s -0.46481 7 1 s 0.63612 7 3 s -0.31860 9 1 s -0.42745 5.3 2.00000 0.00000 1 1 py 0.29622 2 1 py -0.50796 3 4 s 0.34362 3 1 py 0.58921 5 1 s 0.47359 7 1 s 0.37448 1.4 2.00000 0.00000 3 1 px 0.67077 9 1 s 0.85876 9 3 s -0.29740 CI Coefficients of symmetry 1 (Singlet) ======================================= 20 20 0.97662493 20 02 -0.18550849 02 20 -0.05840385 ba ab 0.05019536 ab ba 0.05019536 Energy: -156.21457740 CI Coefficients of symmetry 1 (Triplet) ======================================= 20 aa 0.99648094 02 aa -0.06522014 Energy: -156.04349376 Results for state 1.1 Singlet ============================= !MCSCF STATE 1.1 Singlet Energy -156.214577401878 Nuclear energy 119.98701648 Kinetic energy 156.13646059 One electron energy -446.90581644 Two electron energy 170.70422256 Virial ratio 2.00050031 !MCSCF STATE 1.1 Singlet Dipole moment 0.00000000 0.00000000 -0.13621989 Dipole moment /Debye 0.00000000 0.00000000 -0.34621374 Results for state 1.1 Triplet ============================= !MCSCF STATE 1.1 Triplet Energy -156.043493762970 Nuclear energy 119.98701648 Kinetic energy 156.45919496 One electron energy -446.60949943 Two electron energy 170.57898919 Virial ratio 1.99734307 !MCSCF STATE 1.1 Triplet Dipole moment 0.00000000 0.00000000 -0.06994613 Dipole moment /Debye 0.00000000 0.00000000 -0.17777368 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> -0.136219886315 au = -0.346213738661 Debye !MCSCF expec <1.1 Triplet|DMZ|1.1 Triplet> -0.069946126037 au = -0.177773675013 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -11.21435 3 1 s -0.99990 2.1 2.00000 -11.20552 2 1 s 0.98178 3.1 2.00000 -11.20136 1 1 s 0.98334 4.1 2.00000 -1.02534 2 2 s 0.40330 3 2 s 0.71851 7 1 s 0.25214 9 1 s 0.38213 5.1 2.00000 -0.81199 1 2 s 0.66488 1 1 pz 0.35024 5 1 s 0.72294 5 3 s -0.29169 6.1 2.00000 -0.68046 2 2 s -0.51201 2 1 pz 0.28101 3 1 py 0.53912 7 1 s 0.42685 7 3 s -0.25266 9 1 s 0.38656 7.1 2.00000 -0.56489 3 1 pz 0.60710 7 1 s 0.62814 7 3 s -0.26302 9 1 s -0.53513 8.1 1.98682 -0.75731 1 2 s -0.44664 1 1 pz 0.61205 2 2 s -0.45336 2 4 s 0.32991 2 1 pz -0.60429 2 3 pz 0.38072 9.1 0.01335 0.99931 1 2 s -1.01868 1 4 s -0.29807 1 5 s -0.56163 1 1 pz 1.17807 1 2 pz 0.41843 1 3 pz 0.56172 2 2 s 1.05602 2 4 s 1.07833 2 5 s 0.71068 2 1 pz 1.17805 2 2 pz 0.35483 2 3 pz 0.40990 5 2 s -0.46905 5 3 s -0.67678 1.2 2.00000 -0.57924 3 1 px 0.63403 9 1 s 0.81094 9 3 s -0.41746 2.2 1.46188 -0.27515 1 1 px 0.63128 2 1 px 0.57677 3.2 0.53795 0.12274 1 1 px 0.66679 2 1 px -0.77314 9 1 s 0.25896 1.3 2.00000 -11.21434 3 1 s 1.00045 2.3 2.00000 -0.93724 3 2 s 0.79772 7 1 s 0.37389 9 1 s 0.47839 3.3 2.00000 -0.61990 1 1 py 0.48769 2 1 py 0.31523 3 1 pz 0.39919 5 1 s 0.58801 5 3 s -0.32680 9 1 s -0.41816 4.3 2.00000 -0.51965 1 1 py -0.34973 3 1 py 0.32046 3 1 pz 0.49568 5 1 s -0.46364 7 1 s 0.62559 7 3 s -0.31446 9 1 s -0.44527 5.3 2.00000 -0.47382 1 1 py 0.27734 2 1 py -0.51403 3 4 s 0.34961 3 1 py 0.60186 5 1 s 0.44957 7 1 s 0.39260 1.4 2.00000 -0.53334 3 1 px 0.67077 9 1 s 0.85876 9 3 s -0.29740 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) ======================================= 20 20 0.97635469 20 02 -0.18527410 02 20 -0.05836059 ab ba 0.05011901 ba ab 0.05011901 Energy: -156.21457740 CI Coefficients of symmetry 1 (Triplet) ======================================= 20 aa 0.99652400 02 aa -0.06526320 Energy: -156.04349376 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2865.19 500 700 610 900 950 970 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 23.98 500 610 700 1000 520 2100 2140 1001 2141 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 98.45 15.96 82.30 0.03 REAL TIME * 164.03 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: 5 Maximum number of spin couplings: 14 Reference space: 11 conf 12 CSFs N elec internal: 729 conf 1040 CSFs N-1 el internal: 1086 conf 2550 CSFs N-2 el internal: 775 conf 2716 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: 8 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 10 ( 4 1 4 1 ) Number of active orbitals: 4 ( 2 2 0 0 ) Number of external orbitals: 350 ( 114 72 102 62 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 6.71 sec, npass= 1 Memory used: 4.03 MW Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -156.21457740 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.38D-03 Number of N-2 electron functions: 196 Number of N-1 electron functions: 2550 Number of internal configurations: 282 Number of singly external configurations: 223494 Number of doubly external configurations: 3034926 Total number of contracted configurations: 3258702 Total number of uncontracted configurations: 42464268 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.16D+00 FXMAX= 0.54D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 119.98701648 Core energy: -181.53850088 Zeroth-order valence energy: -15.59204215 Zeroth-order total energy: -77.14352655 First-order energy: -79.07105085 Diagonal Coupling coefficients finished. Storage: 402009 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 305026 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 1.01961008 -0.00588303 -156.22046043 -0.00588303 -0.59399510 0.20D-01 0.14D+00 9.22 2 1 1 1.16434164 -0.64592274 -156.86050014 -0.64003971 -0.00054378 0.18D-03 0.15D-03 9.67 3 1 1 1.16497916 -0.64721944 -156.86179684 -0.00129670 -0.00071850 0.59D-05 0.22D-05 10.12 4 1 1 1.16517447 -0.64730579 -156.86188319 -0.00008635 -0.00000839 0.16D-06 0.11D-06 10.58 5 1 1 1.16520255 -0.64731514 -156.86189254 -0.00000935 -0.00001856 0.79D-08 0.34D-08 11.03 6 1 1 1.16520756 -0.64731671 -156.86189411 -0.00000157 -0.00000041 0.31D-09 0.20D-09 11.49 7 1 1 1.16520862 -0.64731700 -156.86189440 -0.00000030 -0.00000065 0.18D-10 0.78D-11 11.95 8 1 1 1.16520879 -0.64731704 -156.86189444 -0.00000004 -0.00000002 0.84D-12 0.49D-12 12.40 Energies without level shift correction: 8 1 1 1.16520879 -0.59775441 -156.81233181 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00251566 0.00114016 Space S -0.05617934 0.02004570 Space P -0.53905941 0.14402294 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.2% S 1.1% 0.8% P 0.4% 12.4% 8.0% Initialization: 73.4% Other: 3.7% Total CPU: 12.4 seconds ===================================== gnormi= 1.00114016 gnorms= 0.02004570 gnormp= 0.14402294 gnorm= 1.16520879 ecorri= -0.00251566 ecorrs= -0.05617934 ecorrp= -0.53905941 ecorr= -0.64731704 Reference coefficients greater than 0.0500000 ============================================= 22222022022222 0.9763547 22222020222222 -0.1852741 2222/\2/\22222 -0.0789308 22220222022222 -0.0583606 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 0.00114016 -0.00251565 0.64186851 Singles 0.02004570 -0.05617932 -0.12167485 Pairs 0.14402294 -0.53905939 -1.16751071 Total 1.16520879 -0.59775436 -0.64731704 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -156.21457740 Nuclear energy 119.98701648 Kinetic energy 156.50218762 One electron energy -446.54962974 Two electron energy 169.70071881 Virial quotient -1.00229841 Correlation energy -0.64731704 !RSPT2 STATE 1.1 Energy -156.861894444858 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.13187929 Dipole moment /Debye 0.00000000 0.00000000 -0.33518176 !RSPT expec <1.1|H|1.1> -156.799929219346 Correlation energy -0.68205710 !RSPT3 STATE 1.1 Energy -156.896634499710 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2865.19 500 700 610 900 950 970 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 23.98 500 610 700 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 * 132.99 34.54 15.96 82.30 0.03 REAL TIME * 201.22 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 Triplet Number of electrons: 32 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 5 conf 7 CSFs N elec internal: 683 conf 1305 CSFs N-1 el internal: 846 conf 3414 CSFs N-2 el internal: 405 conf 3712 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: 8 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 10 ( 4 1 4 1 ) Number of active orbitals: 4 ( 2 2 0 0 ) Number of external orbitals: 350 ( 114 72 102 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: 1 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -156.04349376 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.39D+00 Number of N-2 electron functions: 192 Number of N-1 electron functions: 3414 Number of internal configurations: 303 Number of singly external configurations: 298430 Number of doubly external configurations: 2969370 Total number of contracted configurations: 3268103 Total number of uncontracted configurations: 57939223 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.16D+00 FXMAX= 0.54D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 119.98701648 Core energy: -181.53850088 Zeroth-order valence energy: -15.16836054 Zeroth-order total energy: -76.71984494 First-order energy: -79.32364882 Diagonal Coupling coefficients finished. Storage: 385254 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 0 passes. Storage: 308473 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 1.02304147 -0.00691244 -156.05040620 -0.00691244 -0.60069493 0.23D-01 0.15D+00 0.29 2 1 1 1.17074574 -0.65456070 -156.69805446 -0.64764826 -0.00057423 0.28D-03 0.15D-03 0.79 3 1 1 1.17202745 -0.65627703 -156.69977080 -0.00171633 -0.00089187 0.98D-05 0.29D-05 1.28 4 1 1 1.17225768 -0.65638393 -156.69987769 -0.00010690 -0.00000727 0.31D-06 0.17D-06 1.79 5 1 1 1.17230355 -0.65639908 -156.69989285 -0.00001515 -0.00002669 0.17D-07 0.62D-08 2.29 6 1 1 1.17231020 -0.65640118 -156.69989494 -0.00000210 -0.00000059 0.78D-09 0.41D-09 2.78 7 1 1 1.17231207 -0.65640171 -156.69989547 -0.00000053 -0.00000105 0.49D-10 0.21D-10 3.28 8 1 1 1.17231234 -0.65640178 -156.69989554 -0.00000007 -0.00000004 0.29D-11 0.15D-11 3.78 Energies without level shift correction: 8 1 1 1.17231234 -0.60470808 -156.64820184 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00213634 0.00129296 Space S -0.06003672 0.02374283 Space P -0.54253501 0.14727654 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.5% S 4.0% 4.0% P 1.1% 48.7% 25.1% Initialization: 5.0% Other: 11.6% Total CPU: 3.8 seconds ===================================== gnormi= 1.00129296 gnorms= 0.02374283 gnormp= 0.14727654 gnorm= 1.17231234 ecorri= -0.00213634 ecorrs= -0.06003672 ecorrp= -0.54253501 ecorr= -0.65640178 Reference coefficients greater than 0.0500000 ============================================= 2222202//22222 0.9965240 2222022//22222 -0.0652632 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 0.00129296 -0.00213634 0.65176376 Singles 0.02374283 -0.06003668 -0.13033792 Pairs 0.14727654 -0.54253498 -1.17782761 Total 1.17231234 -0.60470800 -0.65640178 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -156.04349376 Nuclear energy 119.98701648 Kinetic energy 156.83337592 One electron energy -446.29864704 Two electron energy 169.61173502 Virial quotient -0.99914890 Correlation energy -0.65640178 !RSPT2 STATE 1.1 Energy -156.699895539318 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.09723196 Dipole moment /Debye 0.00000000 0.00000000 -0.24712280 !RSPT expec <1.1|H|1.1> -156.629241594309 Correlation energy -0.68667943 !RSPT3 STATE 1.1 Energy -156.730173196126 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2865.19 500 700 610 900 950 970 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 23.98 500 610 700 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 * 159.09 26.10 34.54 15.96 82.30 0.03 REAL TIME * 229.01 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: 5 Maximum number of spin couplings: 14 Reference space: 11 conf 12 CSFs N elec internal: 729 conf 1040 CSFs N-1 el internal: 1086 conf 2550 CSFs N-2 el internal: 775 conf 2716 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: 8 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 10 ( 4 1 4 1 ) Number of active orbitals: 4 ( 2 2 0 0 ) Number of external orbitals: 350 ( 114 72 102 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: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -156.21457740 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.38D-03 Number of N-2 electron functions: 196 Number of N-1 electron functions: 2550 Number of internal configurations: 282 Number of singly external configurations: 223494 Number of doubly external configurations: 3034926 Total number of contracted configurations: 3258702 Total number of uncontracted configurations: 42464268 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.16D+00 FXMAX= 0.54D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 119.98701648 Core energy: -181.53850088 Zeroth-order valence energy: -9.63707557 Zeroth-order total energy: -71.18855997 First-order energy: -85.02601743 Diagonal Coupling coefficients finished. Storage: 402009 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 305026 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 1.01895834 -0.00568750 -156.22026490 -0.00568750 -0.59279651 0.19D-01 0.14D+00 0.30 2 1 1 1.16326687 -0.64441102 -156.85898843 -0.63872352 -0.00056707 0.17D-03 0.14D-03 0.75 3 1 1 1.16390803 -0.64568760 -156.86026500 -0.00127658 -0.00070427 0.56D-05 0.22D-05 1.20 4 1 1 1.16409992 -0.64577228 -156.86034969 -0.00008468 -0.00000908 0.15D-06 0.11D-06 1.65 5 1 1 1.16412746 -0.64578144 -156.86035885 -0.00000916 -0.00001806 0.74D-08 0.33D-08 2.10 6 1 1 1.16413239 -0.64578298 -156.86036038 -0.00000154 -0.00000043 0.29D-09 0.18D-09 2.56 7 1 1 1.16413341 -0.64578327 -156.86036067 -0.00000029 -0.00000063 0.16D-10 0.73D-11 3.01 8 1 1 1.16413358 -0.64578331 -156.86036071 -0.00000004 -0.00000002 0.75D-12 0.44D-12 3.47 Energies without level shift correction: 8 1 1 1.16413358 -0.59654324 -156.81112064 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00246429 0.00108574 Space S -0.05557723 0.01943586 Space P -0.53850172 0.14361198 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.6% S 4.3% 3.2% P 1.2% 43.8% 28.2% Initialization: 5.5% Other: 13.3% Total CPU: 3.5 seconds ===================================== gnormi= 1.00108574 gnorms= 0.01943586 gnormp= 0.14361198 gnorm= 1.16413358 ecorri= -0.00246429 ecorrs= -0.05557723 ecorrp= -0.53850172 ecorr= -0.64578331 Reference coefficients greater than 0.0500000 ============================================= 22222022022222 0.9763547 22222020222222 -0.1852741 2222/\2/\22222 -0.0789308 22220222022222 -0.0583606 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 0.00108574 -0.00246428 0.64044787 Singles 0.01943586 -0.05557721 -0.12032938 Pairs 0.14361198 -0.53850170 -1.16590180 Total 1.16413358 -0.59654319 -0.64578331 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -156.21457740 Nuclear energy 119.98701648 Kinetic energy 156.50447771 One electron energy -446.55821662 Two electron energy 169.71083943 Virial quotient -1.00227395 Correlation energy -0.64578331 !RSPT2 STATE 1.1 Energy -156.860360710963 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.13242294 Dipole moment /Debye 0.00000000 0.00000000 -0.33656350 !RSPT expec <1.1|H|1.1> -156.800307879935 Correlation energy -0.68186853 !RSPT3 STATE 1.1 Energy -156.896445931353 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2865.19 500 700 610 900 950 970 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 23.98 500 610 700 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 * 184.72 25.62 26.10 34.54 15.96 82.30 0.03 REAL TIME * 256.40 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 Triplet Number of electrons: 32 Maximum number of shells: 4 Maximum number of spin couplings: 28 Reference space: 5 conf 7 CSFs N elec internal: 683 conf 1305 CSFs N-1 el internal: 846 conf 3414 CSFs N-2 el internal: 405 conf 3712 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: 8 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 10 ( 4 1 4 1 ) Number of active orbitals: 4 ( 2 2 0 0 ) Number of external orbitals: 350 ( 114 72 102 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: 1 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -156.04349376 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.39D+00 Number of N-2 electron functions: 192 Number of N-1 electron functions: 3414 Number of internal configurations: 303 Number of singly external configurations: 298430 Number of doubly external configurations: 2969370 Total number of contracted configurations: 3268103 Total number of uncontracted configurations: 57939223 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.16D+00 FXMAX= 0.54D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 119.98701648 Core energy: -181.53850088 Zeroth-order valence energy: -9.42392796 Zeroth-order total energy: -70.97541236 First-order energy: -85.06808140 Diagonal Coupling coefficients finished. Storage: 385254 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 0 passes. Storage: 308473 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 1.01949867 -0.00584960 -156.04934336 -0.00584960 -0.59449135 0.19D-01 0.14D+00 0.29 2 1 1 1.16466581 -0.64638743 -156.68988119 -0.64053783 -0.00065069 0.21D-03 0.14D-03 0.78 3 1 1 1.16572731 -0.64790640 -156.69140017 -0.00151898 -0.00079862 0.73D-05 0.25D-05 1.28 4 1 1 1.16593715 -0.64800222 -156.69149598 -0.00009581 -0.00001291 0.21D-06 0.14D-06 1.77 5 1 1 1.16597474 -0.64801465 -156.69150841 -0.00001243 -0.00002270 0.11D-07 0.46D-08 2.27 6 1 1 1.16598067 -0.64801651 -156.69151027 -0.00000186 -0.00000077 0.46D-09 0.26D-09 2.78 7 1 1 1.16598210 -0.64801691 -156.69151068 -0.00000041 -0.00000084 0.26D-10 0.12D-10 3.27 8 1 1 1.16598232 -0.64801697 -156.69151073 -0.00000005 -0.00000004 0.14D-11 0.73D-12 3.77 Energies without level shift correction: 8 1 1 1.16598232 -0.59822227 -156.64171604 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00188879 0.00094027 Space S -0.05688097 0.02015269 Space P -0.53945252 0.14488935 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.3% S 4.8% 4.5% P 1.1% 48.0% 24.7% Initialization: 5.0% Other: 11.7% Total CPU: 3.8 seconds ===================================== gnormi= 1.00094027 gnorms= 0.02015269 gnormp= 0.14488935 gnorm= 1.16598232 ecorri= -0.00188879 ecorrs= -0.05688097 ecorrp= -0.53945252 ecorr= -0.64801697 Reference coefficients greater than 0.0500000 ============================================= 2222202//22222 0.9965240 2222022//22222 -0.0652632 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 0.00094027 -0.00188878 0.64392489 Singles 0.02015269 -0.05688094 -0.12323120 Pairs 0.14488935 -0.53945248 -1.16871066 Total 1.16598232 -0.59822221 -0.64801697 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -156.04349376 Nuclear energy 119.98701648 Kinetic energy 156.83335233 One electron energy -446.30830161 Two electron energy 169.62977439 Virial quotient -0.99909559 Correlation energy -0.64801697 !RSPT2 STATE 1.1 Energy -156.691510731810 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.08611022 Dipole moment /Debye 0.00000000 0.00000000 -0.21885602 !RSPT expec <1.1|H|1.1> -156.630557459942 Correlation energy -0.68450591 !RSPT3 STATE 1.1 Energy -156.727999673241 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2865.19 500 700 610 900 950 970 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 23.98 500 610 700 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 * 210.80 26.08 25.62 26.10 34.54 15.96 82.30 0.03 REAL TIME * 284.20 SEC DISK USED * 9.67 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -156.727999673241 RS3 RS3 RS3 RS3 MULTI -156.72799967 -156.89644593 -156.73017320 -156.89663450 -156.04349376 ********************************************************************************************************************************** Molpro calculation terminated