Working directory : /state/partition1/1197577/molpro.eOG9GrRpsp/ Global scratch directory : /state/partition1/1197577/molpro.eOG9GrRpsp/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1197577/molpro.eOG9GrRpsp/ id : irsamc Nodes nprocs compute-15-1.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 ***,cyclopropenone, CASPT3(6,7)/aug-cc-pVTZ calculation of S0 and 3 B1 triplet state memory,2000,m file,2,cycloprop_sa4cas7_avtz_3b1.wfu GEOMTYP=xyz BOHR GEOMETRY={ C 0.00000000 1.27491826 -1.86930519 C 0.00000000 -1.27491826 -1.86930519 C 0.00000000 0.00000000 0.51814554 O 0.00000000 0.00000000 2.79326776 H 0.00000000 2.92791371 -3.05679837 H 0.00000000 -2.92791371 -3.05679837} BASIS=AVTZ INT {MULTI occ,10,3,4,1 closed,8,0,3,0 wf,28,1,0 wf,28,2,2 state,3 canonical print,orbitals,civector} {RS3,shift=0.3 wf,28,1,0} {RS3,shift=0.3 wf,28,2,2} {RS3,shift=0.3 wf,28,2,2 state,1,2} {RS3,shift=0.3 wf,28,2,2 state,1,3} {RS3,shift=0.3,ipea=0.25 wf,28,1,0} {RS3,shift=0.3,ipea=0.25 wf,28,2,2} {RS3,shift=0.3,ipea=0.25 wf,28,2,2 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,28,2,2 state,1,3} 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 * cyclopropenone, CASPT3(6,7)/aug-cc-pVTZ calculation of S0 and 3 B1 tri 64 bit serial version DATE: 03-Feb-22 TIME: 13:59:14 ********************************************************************************************************************************** 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 cycloprop_sa4cas7_avtz_3b1.wfu assigned. Implementation=df Size= 27.47 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 = 28.00000000 _PROGRAM = MULTI _DMX(2:4) = 0.00000000 0.00000000 0.00000000 _DMY(2:4) = 0.00000000 0.00000000 0.00000000 _DMZ(1:4) = -1.84561390 -0.37701827 1.02553689 -0.10160647 _ENERGY(1:4) = -189.63224545 -189.45864039 -189.37885650 -189.35264229 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 95.53596772 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2145.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 07-Aug-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/CYCLOPROPENONE/molpro.xml _PGROUP = C2v _TIME = 13:06:07 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:4) = 4.67296048 4.67296048 4.67296048 4.67296048 _DMX_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:4) = -3.09024370 -3.09024370 -3.09024370 -3.09024370 _TRDMX(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 _TRDMZ(1:6) = -0.00000000 -0.00000000 -0.04295844 -0.00000000 0.00012682 -3.14233602 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 12 27.47 500 610 700 1000 520 2140 2142 2143 2144 2141 VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF 1001 2145 BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.14 0.02 REAL TIME * 0.43 SEC DISK USED * 38.95 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 O S aug-cc-pVTZ selected for orbital group 2 Library entry O P aug-cc-pVTZ selected for orbital group 2 Library entry O D aug-cc-pVTZ selected for orbital group 2 Library entry O 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 1.274918260 -1.869305190 2 C 6.00 0.000000000 -1.274918260 -1.869305190 3 C 6.00 0.000000000 0.000000000 0.518145540 4 O 8.00 0.000000000 0.000000000 2.793267760 5 H 1.00 0.000000000 2.927913710 -3.056798370 6 H 1.00 0.000000000 -2.927913710 -3.056798370 Bond lengths in Bohr (Angstrom) 1-2 2.549836520 1-3 2.706536081 1-5 2.035321599 2-3 2.706536081 2-6 2.035321599 ( 1.349315378) ( 1.432237215) ( 1.077045807) ( 1.432237215) ( 1.077045807) 3-4 2.275122220 ( 1.203942831) Bond angles 1-2-3 61.89741755 1-2-6 144.30696217 1-3-2 56.20516489 1-3-4 151.89741755 2-1-3 61.89741755 2-1-5 144.30696217 2-3-4 151.89741755 3-1-5 153.79562028 3-2-6 153.79562028 NUCLEAR CHARGE: 28 NUMBER OF PRIMITIVE AOS: 322 NUMBER OF SYMMETRY AOS: 282 NUMBER OF CONTRACTIONS: 230 ( 84A1 + 45B1 + 68B2 + 33A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 4 ( 3A1 + 0B1 + 1B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 18 ( 8A1 + 3B1 + 6B2 + 1A2 ) NUCLEAR REPULSION ENERGY 95.53596772 Eigenvalues of metric 1 0.265E-04 0.293E-04 0.818E-04 0.378E-03 0.510E-03 0.773E-03 0.106E-02 0.123E-02 2 0.915E-03 0.314E-02 0.405E-02 0.104E-01 0.108E-01 0.147E-01 0.247E-01 0.315E-01 3 0.180E-04 0.205E-04 0.668E-04 0.149E-03 0.441E-03 0.651E-03 0.711E-03 0.109E-02 4 0.733E-03 0.407E-02 0.600E-02 0.784E-02 0.119E-01 0.146E-01 0.330E-01 0.495E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 548.667 MB (compressed) written to integral file ( 60.9%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 90461370. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 15995691 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 112642132. AND WROTE 87550509. INTEGRALS IN 255 RECORDS. CPU TIME: 1.25 SEC, REAL TIME: 1.64 SEC SORT2 READ 87550509. AND WROTE 90461370. INTEGRALS IN 2093 RECORDS. CPU TIME: 1.02 SEC, REAL TIME: 1.26 SEC FILE SIZES: FILE 1: 579.9 MBYTE, FILE 4: 1069.6 MBYTE, TOTAL: 1649.5 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 468.54 500 700 610 900 950 970 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 12 27.47 500 610 700 1000 520 2140 2142 2143 2144 2141 VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF 1001 2145 BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 6.75 6.61 0.02 REAL TIME * 8.16 SEC DISK USED * 1.56 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: 11 ( 8 0 3 0 ) Number of active orbitals: 7 ( 2 3 1 1 ) Number of external orbitals: 212 ( 74 42 64 32 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 139 (317 determinants, 1225 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=2 Number of states: 3 Number of CSFs: 151 (187 determinants, 735 intermediate states) Molecular orbitals read from record 2145.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2145.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.25000 Weight factors for state symmetry 2: 0.25000 0.25000 0.25000 Number of orbital rotations: 1173 ( 19 closed/active, 784 closed/virtual, 0 active/active, 370 active/virtual ) Total number of variables: 2051 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 10 8 0 -189.45559616 -189.45559616 0.00000000 0.00000017 0.00000000 0.00000000 0.58E-06 1.77 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.19E-08) Final energy: -189.45559616 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s 0.99827 2.1 2.00000 0.00000 3 1 s 1.00058 3.1 2.00000 0.00000 1 1 s 1.00012 4.1 2.00000 0.00000 3 2 s 0.44229 3 1 pz 0.26182 4 2 s 0.81465 5.1 2.00000 0.00000 1 2 s 0.74547 1 1 py -0.32744 3 2 s 0.35909 3 1 pz -0.34236 6.1 2.00000 0.00000 1 2 s -0.40474 1 1 pz 0.47225 3 2 s 0.48677 4 2 s -0.29249 4 1 pz -0.35346 5 1 s -0.51331 5 3 s 0.25923 7.1 2.00000 0.00000 1 1 py -0.38908 3 1 pz -0.41959 4 2 s 0.34568 4 1 pz 0.62489 5 1 s -0.43335 8.1 2.00000 0.00000 1 1 pz 0.43515 1 1 py 0.76328 3 1 pz -0.31376 4 1 pz 0.29242 5 1 s 0.34684 9.1 1.00000 0.00000 1 5 s 1.75924 1 4 pz 0.90337 1 4 py -1.17322 3 4 s -0.47297 3 5 s -4.16016 3 4 pz 0.73135 4 5 s 0.62207 5 4 s 1.63022 10.1 1.00000 0.00000 1 4 s 2.01628 1 5 s 6.35911 1 3 py 0.38722 1 4 pz 2.18790 1 4 py -1.16879 3 4 s -1.15556 3 5 s -9.65416 3 4 pz 1.69025 3 3 d0 -0.27116 4 5 s 1.38498 4 4 pz -0.48785 5 2 s -0.34533 5 3 s -2.14212 5 4 s 0.39748 5 3 pz -0.29783 5 3 py 0.32756 1.2 1.00000 0.00000 1 1 px 0.53313 3 1 px 0.53898 4 1 px 0.38988 2.2 1.00000 0.00000 1 1 px 0.52012 4 1 px -0.74881 3.2 1.00000 0.00000 1 1 px -0.50627 3 1 px 0.88230 4 1 px -0.70639 1.3 2.00000 0.00000 1 1 s 1.00044 2.3 2.00000 0.00000 1 2 s 0.71643 1 1 py 0.34572 3 1 py 0.27306 5 1 s 0.61910 5 3 s -0.30729 3.3 2.00000 0.00000 1 1 pz 0.46289 3 1 py 0.55658 4 1 py 0.49659 5 1 s -0.45898 4.3 1.00000 0.00000 1 2 s -0.26103 1 4 s -0.28924 1 1 pz -0.49419 1 3 py 0.26221 3 1 py -0.29583 4 1 py 0.77753 1.4 1.00000 0.00000 1 1 px 0.94790 CI Coefficients of symmetry 1 ============================= 00 220 2 0 0.94179296 00 2ab 2 0 -0.17096506 00 2ba 2 0 0.17096506 00 200 2 2 -0.10031654 00 ba0 2 2 -0.09164312 00 ab0 2 2 0.09164312 00 202 2 0 -0.08747353 00 022 2 0 -0.07016682 00 ab2 2 0 -0.06478753 00 ba2 2 0 0.06478753 00 020 2 2 -0.06438486 Energy: -189.63224547 CI Coefficients of symmetry 2 ============================= 00 220 a a 0.97132323 -0.00111034 -0.01170783 a0 2a0 2 0 0.00177976 0.96162932 0.11745378 0a 2a0 2 0 0.01211872 -0.11428974 0.96058154 a0 aba 2 0 0.00017618 0.15873692 0.01183571 0a aba 2 0 0.00219010 -0.02324959 0.15585892 00 2ab a a 0.13653990 0.00155489 -0.00247324 a0 0a2 2 0 -0.00015921 -0.09936844 -0.00782990 0a 0a2 2 0 -0.00135193 0.01496939 -0.09822496 00 2aa a b -0.09163965 -0.00665590 0.00320604 a0 aab 2 0 -0.00010652 -0.08733961 0.01176689 00 a2a a b -0.08377611 -0.00079127 0.00143270 0a aab 2 0 -0.00116627 0.02854476 -0.08301548 00 202 a a -0.07976421 -0.00011724 0.00107294 00 022 a a -0.07722971 0.00004947 0.00094352 a0 a20 2 0 -0.00079088 0.00144015 -0.07537957 0a baa 2 0 -0.00123679 -0.00195916 -0.07111078 00 2ba a a -0.06894402 -0.00073440 0.00186957 a0 baa 2 0 -0.00050266 -0.06607032 -0.01968419 0a 0a0 2 2 -0.00037644 0.00096183 -0.06120647 a0 0a0 2 2 -0.00018909 -0.05946990 -0.01543090 00 a2b a a 0.05381588 0.00020194 -0.00082798 0a a20 2 0 0.00547625 -0.05342285 -0.01208786 a0 20a 2 0 -0.00004836 0.05291666 0.00303327 0a a00 2 2 0.00038329 -0.00024096 0.05081157 0a 20a 2 0 -0.00053318 -0.01364089 0.05033874 Energy: -189.45864038 -189.37885650 -189.35264229 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -189.632245470580 Nuclear energy 95.53596772 Kinetic energy 189.97795137 One electron energy -447.49652084 Two electron energy 162.32830765 Virial ratio 1.99818028 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.84561418 Dipole moment /Debye 0.00000000 0.00000000 -4.69077609 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -189.458640376982 Nuclear energy 95.53596772 Kinetic energy 189.74050701 One electron energy -446.29196395 Two electron energy 161.29735585 Virial ratio 1.99851446 !MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.37701829 Dipole moment /Debye 0.00000000 0.00000000 -0.95822215 Results for state 2.2 ===================== !MCSCF STATE 2.2 Energy -189.378856498547 Nuclear energy 95.53596772 Kinetic energy 188.78393998 One electron energy -441.71925966 Two electron energy 156.80443545 Virial ratio 2.00315131 !MCSCF STATE 2.2 Dipole moment 0.00000000 0.00000000 1.02553695 Dipole moment /Debye 0.00000000 0.00000000 2.60648421 Results for state 3.2 ===================== !MCSCF STATE 3.2 Energy -189.352642287840 Nuclear energy 95.53596772 Kinetic energy 188.81464509 One electron energy -441.95266599 Two electron energy 157.06405598 Virial ratio 2.00284934 !MCSCF STATE 3.2 Dipole moment 0.00000000 0.00000000 -0.10160615 Dipole moment /Debye 0.00000000 0.00000000 -0.25824016 State-averaged charge density matrix saved on record 2145.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1|DMZ|1.1> -1.845614182904 au = -4.690776094984 Debye !MCSCF expec <1.2|DMZ|1.2> -0.377018291738 au = -0.958222149916 Debye !MCSCF expec <2.2|DMZ|2.2> 1.025536952694 au = 2.606484208227 Debye !MCSCF expec <3.2|DMZ|3.2> -0.101606151472 au = -0.258240162458 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.67572 4 1 s 0.99827 2.1 2.00000 -11.40782 3 1 s 1.00058 3.1 2.00000 -11.34568 1 1 s 1.00012 4.1 2.00000 -1.48845 3 2 s 0.44229 3 1 pz 0.26182 4 2 s 0.81465 5.1 2.00000 -1.26141 1 2 s 0.74547 1 1 py -0.32744 3 2 s 0.35909 3 1 pz -0.34236 6.1 2.00000 -0.83511 1 2 s -0.40474 1 1 pz 0.47225 3 2 s 0.48677 4 2 s -0.29249 4 1 pz -0.35346 5 1 s -0.51331 5 3 s 0.25923 7.1 2.00000 -0.77148 1 1 py -0.38908 3 1 pz -0.41959 4 2 s 0.34568 4 1 pz 0.62489 5 1 s -0.43335 8.1 2.00000 -0.60663 1 1 pz 0.43515 1 1 py 0.76328 3 1 pz -0.31376 4 1 pz 0.29242 5 1 s 0.34684 9.1 0.25072 0.02234 1 2 s -0.25942 1 4 s -0.40879 1 3 py -0.33080 1 4 pz 0.36707 1 4 py -0.86760 3 5 s -1.78890 3 4 pz 0.31611 4 5 s 0.28119 5 3 s 0.51382 5 4 s 1.49219 10.1 0.24944 0.05208 1 4 s 1.97545 1 5 s 6.59415 1 3 py 0.31874 1 4 pz 2.33843 1 4 py -1.41060 3 4 s -1.23409 3 5 s -10.35903 3 4 pz 1.81436 3 3 d0 -0.30079 4 5 s 1.49201 4 4 pz -0.52990 5 2 s -0.34288 5 3 s -2.07962 5 4 s 0.76744 5 3 pz -0.30570 5 3 py 0.32365 1.2 1.92135 -0.62333 1 1 px 0.40707 3 1 px 0.53848 4 1 px 0.55239 2.2 1.48138 -0.40607 1 1 px 0.63683 4 1 px -0.62742 3.2 0.07509 0.19848 1 1 px -0.48969 3 1 px 0.88675 4 1 px -0.71618 1.3 2.00000 -11.34418 1 1 s 1.00044 2.3 2.00000 -0.85687 1 2 s 0.71643 1 1 py 0.34572 3 1 py 0.27306 5 1 s 0.61910 5 3 s -0.30729 3.3 2.00000 -0.66670 1 1 pz 0.46289 3 1 py 0.55658 4 1 py 0.49659 5 1 s -0.45898 4.3 1.74892 -0.44101 1 2 s -0.26103 1 4 s -0.28924 1 1 pz -0.49419 1 3 py 0.26221 3 1 py -0.29583 4 1 py 0.77753 1.4 0.27310 0.04601 1 1 px 0.94790 Canonical orbital dump (state averaged) at molpro section 2145.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 00 220 2 0 0.94830283 00 2ab 2 0 -0.14862511 00 2ba 2 0 0.14862511 00 200 2 2 -0.13832687 00 022 2 0 -0.09885582 00 ab0 2 2 0.07467202 00 ba0 2 2 -0.07467202 00 202 2 0 -0.06529439 00 ba2 2 0 0.06152626 00 ab2 2 0 -0.06152626 Energy: -189.63224547 CI Coefficients of symmetry 2 ============================= 00 220 a a 0.96652598 -0.00117145 -0.01160336 a0 2a0 2 0 -0.00152987 0.93997884 -0.12289605 0a 2a0 2 0 0.01306164 0.09948975 0.93032070 0a a20 2 0 0.00234501 -0.07559668 -0.23848671 a0 a20 2 0 -0.00175781 -0.19593035 -0.04526266 00 2ab a a 0.16801072 0.00154560 -0.00287930 a0 aba 2 0 -0.00022363 0.16596509 -0.02520256 0a aba 2 0 0.00180710 0.01377443 0.15958107 00 2aa a b -0.10807054 -0.00666259 0.00344662 a0 0a2 2 0 0.00022990 -0.10356652 0.01736752 a0 aab 2 0 0.00013767 -0.10330620 0.03069935 0a 0a2 2 0 -0.00153393 -0.00794629 -0.09986687 0a aab 2 0 -0.00120036 0.00481655 -0.09060607 00 2ba a a -0.08260039 -0.00097253 0.00216443 00 202 a a -0.08141860 -0.00026306 0.00119899 00 022 a a -0.07077808 0.00025639 0.00071300 0a baa 2 0 -0.00091498 -0.01410248 -0.06637462 0a a00 2 2 0.00047413 0.01390063 0.06539406 00 a2a a b -0.06108844 0.00070961 0.00067568 a0 a00 2 2 0.00001226 0.05978035 0.00129435 a0 baa 2 0 -0.00028527 -0.05825899 -0.00209177 Energy: -189.45864038 -189.37885650 -189.35264229 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.75 500 700 610 900 950 970 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 12 27.48 500 610 700 1000 520 2140 2142 2143 2144 2141 VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF 1001 2145 BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 9.65 2.90 6.61 0.02 REAL TIME * 11.22 SEC DISK USED * 1.56 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: 28 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 104 conf 139 CSFs N elec internal: 13104 conf 32046 CSFs N-1 el internal: 12565 conf 48727 CSFs N-2 el internal: 4851 conf 25732 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 7 ( 5 0 2 0 ) Number of active orbitals: 7 ( 2 3 1 1 ) Number of external orbitals: 212 ( 74 42 64 32 ) Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 0.56 sec, npass= 1 Memory used: 1.62 MW Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -189.63224547 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.31D-04 Number of N-2 electron functions: 195 Number of N-1 electron functions: 48727 Number of internal configurations: 8200 Number of singly external configurations: 2585618 Number of doubly external configurations: 1116770 Total number of contracted configurations: 3710588 Total number of uncontracted configurations: 155883922 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.76D-01 FXMAX= 0.40D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64314689 Zeroth-order valence energy: -14.12601584 Zeroth-order total energy: -122.23319501 First-order energy: -67.39905046 Diagonal Coupling coefficients finished. Storage: 3556394 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 682582 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 1.05609755 -0.01682927 -189.64907474 -0.01682927 -0.62289046 0.56D-01 0.12D+00 1.46 2 1 1 1.16644211 -0.65433328 -190.28657875 -0.63750402 0.00625421 0.77D-03 0.48D-03 2.70 3 1 1 1.15922770 -0.65455428 -190.28679975 -0.00022099 -0.00150998 0.25D-04 0.77D-05 3.94 4 1 1 1.15967139 -0.65473603 -190.28698150 -0.00018175 0.00019957 0.99D-06 0.29D-06 5.18 5 1 1 1.15964285 -0.65472913 -190.28697460 0.00000690 -0.00003883 0.46D-07 0.11D-07 6.40 6 1 1 1.15964595 -0.65473014 -190.28697561 -0.00000101 0.00000708 0.23D-08 0.56D-09 7.63 7 1 1 1.15964580 -0.65473009 -190.28697556 0.00000005 -0.00000146 0.12D-09 0.27D-10 8.87 Energies without level shift correction: 7 1 1 1.15964580 -0.60683635 -190.23908182 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00477131 0.00229647 Space S -0.12526237 0.04947446 Space P -0.47680267 0.10787488 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.4% S 16.8% 10.6% P 0.2% 52.6% 1.7% Initialization: 10.4% Other: 3.3% Total CPU: 8.9 seconds ===================================== gnormi= 1.00229647 gnorms= 0.04947446 gnormp= 0.10787488 gnorm= 1.15964580 ecorri= -0.00477131 ecorrs= -0.12526237 ecorrp= -0.47680267 ecorr= -0.65473009 Reference coefficients greater than 0.0500000 ============================================= 22222002202220 0.9483028 22222002/\2220 -0.2101877 22222002002222 -0.1383268 2222200/\02222 0.1056019 22222000222220 -0.0988563 2222200/\22220 -0.0870115 22222002022220 -0.0652939 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 0.00229647 -0.00477131 0.64443471 Singles 0.04947446 -0.12526259 -0.27029730 Pairs 0.10787488 -0.47680280 -1.02886750 Total 1.15964580 -0.60683670 -0.65473009 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.63224547 Nuclear energy 95.53596772 Kinetic energy 189.92999149 One electron energy -446.44380312 Two electron energy 160.62085985 Virial quotient -1.00187956 Correlation energy -0.65473009 !RSPT2 STATE 1.1 Energy -190.286975561128 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.68817597 Dipole moment /Debye 0.00000000 0.00000000 -4.29063428 !RSPT expec <1.1|H|1.1> -190.205013868518 Correlation energy -0.66420868 !RSPT3 STATE 1.1 Energy -190.296454150754 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.75 500 700 610 900 950 970 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 12 27.48 500 610 700 1000 520 2140 2142 2143 2144 2141 VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF 1001 2145 BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 45.75 36.10 2.90 6.61 0.02 REAL TIME * 47.97 SEC DISK USED * 1.56 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: 2 Triplet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 91 conf 151 CSFs N elec internal: 12782 conf 50820 CSFs N-1 el internal: 11949 conf 85148 CSFs N-2 el internal: 4424 conf 47691 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 7 ( 5 0 2 0 ) Number of active orbitals: 7 ( 2 3 1 1 ) Number of external orbitals: 212 ( 74 42 64 32 ) Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -189.45864038 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.82D-05 Number of N-2 electron functions: 195 Number of N-1 electron functions: 85148 Number of internal configurations: 12754 Number of singly external configurations: 4497144 Number of doubly external configurations: 1116770 Total number of contracted configurations: 5626668 Total number of uncontracted configurations: 288623576 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.76D-01 FXMAX= 0.40D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64314689 Zeroth-order valence energy: -14.30085383 Zeroth-order total energy: -122.40803300 First-order energy: -67.05060738 Diagonal Coupling coefficients finished. Storage: 5123105 words, CPU-Time: 0.07 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1871738 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 1.08031619 -0.02409486 -189.48273523 -0.02409486 -0.65092445 0.80D-01 0.11D+00 0.95 2 1 1 1.19593274 -0.70641434 -190.16505472 -0.68231949 0.00606321 0.14D-02 0.44D-03 2.79 3 1 1 1.19080606 -0.70762787 -190.16626824 -0.00121352 -0.00170584 0.51D-04 0.11D-04 4.61 4 1 1 1.19127679 -0.70783319 -190.16647356 -0.00020532 0.00020840 0.37D-05 0.44D-06 6.44 5 1 1 1.19125798 -0.70783053 -190.16647090 0.00000266 -0.00005039 0.27D-06 0.31D-07 8.26 6 1 1 1.19126104 -0.70783164 -190.16647202 -0.00000111 0.00000998 0.27D-07 0.22D-08 10.07 7 1 1 1.19126192 -0.70783190 -190.16647228 -0.00000026 -0.00000256 0.24D-08 0.22D-09 11.87 8 1 1 1.19126166 -0.70783185 -190.16647223 0.00000005 0.00000064 0.26D-09 0.19D-10 13.67 Energies without level shift correction: 8 1 1 1.19126166 -0.65045335 -190.10909373 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01538595 0.01036877 Space S -0.16947638 0.07351013 Space P -0.46559102 0.10738276 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.2% S 18.2% 22.7% P 0.1% 49.0% 1.3% Initialization: 1.2% Other: 3.2% Total CPU: 13.7 seconds ===================================== gnormi= 1.01036877 gnorms= 0.07351013 gnormp= 0.10738276 gnorm= 1.19126166 ecorri= -0.01538595 ecorrs= -0.16947638 ecorrp= -0.46559102 ecorr= -0.70783185 Reference coefficients greater than 0.0500000 ============================================= 222220022022// 0.9665260 22222002/\22// 0.1772088 22222002//22/\ -0.1247891 222220020222// -0.0814185 222220002222// -0.0707782 2222200/2/22/\ -0.0705389 Internal coefficients greater than 0.0500000 ============================================= 22222002/\2/2/ 0.0730248 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.01036877 -0.01538594 0.67434522 Singles 0.07351013 -0.16947621 -0.36885264 Pairs 0.10738276 -0.46559097 -1.01332443 Total 1.19126166 -0.65045312 -0.70783185 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.45864038 Nuclear energy 95.53596772 Kinetic energy 189.91916168 One electron energy -445.55807230 Two electron energy 159.85563236 Virial quotient -1.00130219 Correlation energy -0.70783185 !RSPT2 STATE 1.2 Energy -190.166472225230 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.45757037 Dipole moment /Debye 0.00000000 0.00000000 -1.16295169 !RSPT expec <1.2|H|1.2> -190.039163515396 Correlation energy -0.69155481 !RSPT3 STATE 1.2 Energy -190.150195189161 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.75 500 700 610 900 950 970 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 12 27.48 500 610 700 1000 520 2140 2142 2143 2144 2141 VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF 1001 2145 BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 105.77 60.02 36.10 2.90 6.61 0.02 REAL TIME * 109.00 SEC DISK USED * 1.56 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: 2 Triplet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 91 conf 151 CSFs N elec internal: 12782 conf 50820 CSFs N-1 el internal: 11949 conf 85148 CSFs N-2 el internal: 4424 conf 47691 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 7 ( 5 0 2 0 ) Number of active orbitals: 7 ( 2 3 1 1 ) Number of external orbitals: 212 ( 74 42 64 32 ) Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -189.37885650 1 -189.45864038 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-03 Number of N-2 electron functions: 196 Number of N-1 electron functions: 85148 Number of internal configurations: 12754 Number of singly external configurations: 4497144 Number of doubly external configurations: 1122844 Total number of contracted configurations: 5632742 Total number of uncontracted configurations: 288623576 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.56D-01 FXMAX= 0.26D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64314689 Zeroth-order valence energy: -17.09753946 Zeroth-order total energy: -125.20471863 First-order energy: -64.17413787 Diagonal Coupling coefficients finished. Storage: 5123160 words, CPU-Time: 0.07 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1871951 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 1.04965205 -0.01489562 -189.39375211 -0.01489562 -0.56021154 0.50D-01 0.99D-01 2.17 2 1 2 1.15207675 -0.61946665 -189.99832315 -0.60457103 -0.00113282 0.10D-03 0.12D-03 3.99 3 1 2 1.15605358 -0.62127490 -190.00013139 -0.00180825 -0.00028916 0.13D-05 0.38D-06 5.81 4 1 2 1.15624658 -0.62133616 -190.00019266 -0.00006127 -0.00001237 0.19D-07 0.71D-08 7.63 5 1 2 1.15625672 -0.62133925 -190.00019575 -0.00000308 -0.00000222 0.53D-09 0.11D-09 9.44 6 1 2 1.15625769 -0.62133954 -190.00019604 -0.00000029 -0.00000018 0.16D-10 0.36D-11 11.25 7 1 2 1.15625781 -0.62133957 -190.00019607 -0.00000003 -0.00000003 0.54D-12 0.10D-12 13.05 Energies without level shift correction: 7 1 2 1.15625781 -0.57446223 -189.95331873 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00670629 0.00328115 Space S -0.12309901 0.05058131 Space P -0.44465693 0.10239534 ===================================== Analysis of CPU times by interactions ===================================== I S P I 13.7% S 16.4% 20.8% P 0.2% 43.8% 1.3% Initialization: 1.3% Other: 2.6% Total CPU: 13.1 seconds ===================================== gnormi= 1.00328115 gnorms= 0.05058131 gnormp= 0.10239534 gnorm= 1.15625781 ecorri= -0.00670629 ecorrs= -0.12309901 ecorrp= -0.44465693 ecorr= -0.62133957 Reference coefficients greater than 0.0500000 ============================================= 22222/02/02220 0.9399774 22222/0/202220 -0.1959310 22222/0/\/2220 0.1610904 22222/0//\2220 -0.1192871 22222/00/22220 -0.1035659 222220/2/02220 0.0995010 222220//202220 -0.0755990 22222/0/002222 0.0597800 RESULTS FOR STATE 2.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00328115 -0.00670629 0.60683247 Singles 0.05058131 -0.12309900 -0.26628829 Pairs 0.10239534 -0.44465692 -0.96188375 Total 1.15625781 -0.57446222 -0.62133957 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.37885650 Nuclear energy 95.53596772 Kinetic energy 189.56492539 One electron energy -441.96275267 Two electron energy 156.42658889 Virial quotient -1.00229616 Correlation energy -0.62133957 !RSPT2 STATE 2.2 Energy -190.000196071162 Properties without orbital relaxation: !RSPT2 STATE 2.2 Dipole moment 0.00000000 0.00000000 1.01583675 Dipole moment /Debye 0.00000000 0.00000000 2.58183038 !RSPT expec <2.2|H|2.2> -189.925623840367 Correlation energy -0.63220401 !RSPT3 STATE 2.2 Energy -190.011060510813 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.75 500 700 610 900 950 970 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 12 27.48 500 610 700 1000 520 2140 2142 2143 2144 2141 VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF 1001 2145 BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 165.10 59.33 60.02 36.10 2.90 6.61 0.02 REAL TIME * 169.22 SEC DISK USED * 1.56 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: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 2 Triplet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 91 conf 151 CSFs N elec internal: 12782 conf 50820 CSFs N-1 el internal: 11949 conf 85148 CSFs N-2 el internal: 4424 conf 47691 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 7 ( 5 0 2 0 ) Number of active orbitals: 7 ( 2 3 1 1 ) Number of external orbitals: 212 ( 74 42 64 32 ) Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -189.35264229 2 -189.37885650 1 -189.45864038 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.28D-03 Number of N-2 electron functions: 196 Number of N-1 electron functions: 85148 Number of internal configurations: 12754 Number of singly external configurations: 4497144 Number of doubly external configurations: 1122844 Total number of contracted configurations: 5632742 Total number of uncontracted configurations: 288623576 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.55D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64314689 Zeroth-order valence energy: -16.88942733 Zeroth-order total energy: -124.99660650 First-order energy: -64.35603579 Diagonal Coupling coefficients finished. Storage: 5123160 words, CPU-Time: 0.07 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1871951 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 3 1.04988141 -0.01496442 -189.36760671 -0.01496442 -0.56349964 0.50D-01 0.10D+00 2.43 2 1 3 1.15379449 -0.62243840 -189.97508069 -0.60747397 -0.00087708 0.11D-03 0.12D-03 4.27 3 1 3 1.15751862 -0.62413833 -189.97678062 -0.00169993 -0.00029065 0.14D-05 0.34D-06 6.09 4 1 3 1.15769068 -0.62419324 -189.97683552 -0.00005491 -0.00001101 0.21D-07 0.80D-08 7.93 5 1 3 1.15770006 -0.62419609 -189.97683838 -0.00000286 -0.00000231 0.57D-09 0.10D-09 9.74 6 1 3 1.15770092 -0.62419635 -189.97683864 -0.00000026 -0.00000017 0.15D-10 0.43D-11 11.56 7 1 3 1.15770104 -0.62419638 -189.97683867 -0.00000003 -0.00000003 0.47D-12 0.80D-13 13.37 Energies without level shift correction: 7 1 3 1.15770104 -0.57688607 -189.92952836 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00664867 0.00325725 Space S -0.12232562 0.05058789 Space P -0.44791178 0.10385589 ===================================== Analysis of CPU times by interactions ===================================== I S P I 15.3% S 15.9% 20.3% P 0.1% 43.1% 1.2% Initialization: 1.3% Other: 2.7% Total CPU: 13.4 seconds ===================================== gnormi= 1.00325725 gnorms= 0.05058789 gnormp= 0.10385589 gnorm= 1.15770104 ecorri= -0.00664867 ecorrs= -0.12232562 ecorrp= -0.44791178 ecorr= -0.62419638 Reference coefficients greater than 0.0500000 ============================================= 222220/2/02220 0.9303209 222220//202220 -0.2384859 222220//\/2220 0.1584559 22222/02/02220 -0.1228962 222220///\2220 -0.1046234 222220/0/22220 -0.0998669 222220//002222 0.0653941 RESULTS FOR STATE 3.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00325725 -0.00664867 0.60980852 Singles 0.05058789 -0.12232562 -0.26471504 Pairs 0.10385589 -0.44791177 -0.96928986 Total 1.15770104 -0.57688606 -0.62419638 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.35264229 Nuclear energy 95.53596772 Kinetic energy 189.58525181 One electron energy -442.15972360 Two electron energy 156.64691722 Virial quotient -1.00206549 Correlation energy -0.62419638 !RSPT2 STATE 3.2 Energy -189.976838672288 Properties without orbital relaxation: !RSPT2 STATE 3.2 Dipole moment 0.00000000 0.00000000 -0.08929801 Dipole moment /Debye 0.00000000 0.00000000 -0.22695803 !RSPT expec <3.2|H|3.2> -189.900656634714 Correlation energy -0.63443678 !RSPT3 STATE 3.2 Energy -189.987079069296 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.75 500 700 610 900 950 970 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 12 27.48 500 610 700 1000 520 2140 2142 2143 2144 2141 VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF 1001 2145 BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 224.77 59.67 59.33 60.02 36.10 2.90 6.61 0.02 REAL TIME * 229.80 SEC DISK USED * 1.56 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: 28 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 104 conf 139 CSFs N elec internal: 13104 conf 32046 CSFs N-1 el internal: 12565 conf 48727 CSFs N-2 el internal: 4851 conf 25732 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 7 ( 5 0 2 0 ) Number of active orbitals: 7 ( 2 3 1 1 ) Number of external orbitals: 212 ( 74 42 64 32 ) Molecular orbitals read from record 2145.2 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 -189.63224547 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.31D-04 Number of N-2 electron functions: 195 Number of N-1 electron functions: 48727 Number of internal configurations: 8200 Number of singly external configurations: 2585618 Number of doubly external configurations: 1116770 Total number of contracted configurations: 3710588 Total number of uncontracted configurations: 155883922 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.76D-01 FXMAX= 0.40D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64314689 Zeroth-order valence energy: -9.20143792 Zeroth-order total energy: -117.30861710 First-order energy: -72.32362837 Diagonal Coupling coefficients finished. Storage: 3556394 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 682582 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 1.05062463 -0.01518739 -189.64743286 -0.01518739 -0.61757588 0.51D-01 0.12D+00 0.68 2 1 1 1.16212929 -0.64899972 -190.28124519 -0.63381233 0.00540652 0.52D-03 0.44D-03 1.93 3 1 1 1.15488765 -0.64894851 -190.28119398 0.00005121 -0.00128235 0.14D-04 0.55D-05 3.18 4 1 1 1.15534100 -0.64911970 -190.28136517 -0.00017119 0.00014951 0.43D-06 0.17D-06 4.43 5 1 1 1.15531094 -0.64911165 -190.28135712 0.00000805 -0.00002725 0.17D-07 0.54D-08 5.66 6 1 1 1.15531442 -0.64911274 -190.28135821 -0.00000108 0.00000441 0.68D-09 0.23D-09 6.91 7 1 1 1.15531416 -0.64911265 -190.28135812 0.00000008 -0.00000084 0.30D-10 0.91D-11 8.14 Energies without level shift correction: 7 1 1 1.15531416 -0.60251841 -190.23476388 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00464287 0.00215729 Space S -0.12163254 0.04562209 Space P -0.47624300 0.10753478 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.8% S 18.4% 11.7% P 0.2% 57.7% 1.8% Initialization: 1.8% Other: 3.4% Total CPU: 8.1 seconds ===================================== gnormi= 1.00215729 gnorms= 0.04562209 gnormp= 0.10753478 gnorm= 1.15531416 ecorri= -0.00464287 ecorrs= -0.12163254 ecorrp= -0.47624300 ecorr= -0.64911265 Reference coefficients greater than 0.0500000 ============================================= 22222002202220 0.9483028 22222002/\2220 -0.2101877 22222002002222 -0.1383268 2222200/\02222 0.1056019 22222000222220 -0.0988563 2222200/\22220 -0.0870115 22222002022220 -0.0652939 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 0.00215729 -0.00464287 0.63910903 Singles 0.04562209 -0.12163265 -0.26207749 Pairs 0.10753478 -0.47624307 -1.02614419 Total 1.15531416 -0.60251859 -0.64911265 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.63224547 Nuclear energy 95.53596772 Kinetic energy 189.99602608 One electron energy -446.56918396 Two electron energy 160.75185812 Virial quotient -1.00150178 Correlation energy -0.64911265 !RSPT2 STATE 1.1 Energy -190.281358124950 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.72372556 Dipole moment /Debye 0.00000000 0.00000000 -4.38098640 !RSPT expec <1.1|H|1.1> -190.206138750358 Correlation energy -0.66302714 !RSPT3 STATE 1.1 Energy -190.295272612047 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.75 500 700 610 900 950 970 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 12 27.48 500 610 700 1000 520 2140 2142 2143 2144 2141 VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF 1001 2145 BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 260.12 35.34 59.67 59.33 60.02 36.10 2.90 6.61 0.02 REAL TIME * 265.72 SEC DISK USED * 1.56 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: 2 Triplet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 91 conf 151 CSFs N elec internal: 12782 conf 50820 CSFs N-1 el internal: 11949 conf 85148 CSFs N-2 el internal: 4424 conf 47691 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 7 ( 5 0 2 0 ) Number of active orbitals: 7 ( 2 3 1 1 ) Number of external orbitals: 212 ( 74 42 64 32 ) Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -189.45864038 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.82D-05 Number of N-2 electron functions: 195 Number of N-1 electron functions: 85148 Number of internal configurations: 12754 Number of singly external configurations: 4497144 Number of doubly external configurations: 1116770 Total number of contracted configurations: 5626668 Total number of uncontracted configurations: 288623576 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.76D-01 FXMAX= 0.40D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64314689 Zeroth-order valence energy: -9.58855090 Zeroth-order total energy: -117.69573007 First-order energy: -71.76291030 Diagonal Coupling coefficients finished. Storage: 5123105 words, CPU-Time: 0.07 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1871738 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 1.06692551 -0.02007765 -189.47871803 -0.02007765 -0.63584236 0.67D-01 0.11D+00 0.96 2 1 1 1.18107558 -0.68786107 -190.14650145 -0.66778342 0.00470321 0.75D-03 0.34D-03 2.79 3 1 1 1.17579161 -0.68846273 -190.14710311 -0.00060166 -0.00124831 0.16D-04 0.50D-05 4.62 4 1 1 1.17628236 -0.68864392 -190.14728429 -0.00018119 0.00011149 0.56D-06 0.11D-06 6.44 5 1 1 1.17625057 -0.68863530 -190.14727568 0.00000862 -0.00002399 0.21D-07 0.40D-08 8.25 6 1 1 1.17625653 -0.68863714 -190.14727752 -0.00000184 0.00000328 0.10D-08 0.15D-09 10.05 7 1 1 1.17625615 -0.68863700 -190.14727738 0.00000014 -0.00000070 0.50D-10 0.66D-11 11.87 8 1 1 1.17625627 -0.68863704 -190.14727742 -0.00000004 0.00000012 0.27D-11 0.33D-12 13.67 Energies without level shift correction: 8 1 1 1.17625627 -0.63576016 -190.09440054 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01398517 0.00842984 Space S -0.15972468 0.06282283 Space P -0.46205032 0.10500361 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.2% S 18.1% 22.5% P 0.1% 49.3% 1.4% Initialization: 1.3% Other: 3.1% Total CPU: 13.7 seconds ===================================== gnormi= 1.00842984 gnorms= 0.06282283 gnormp= 0.10500361 gnorm= 1.17625627 ecorri= -0.01398517 ecorrs= -0.15972468 ecorrp= -0.46205032 ecorr= -0.68863704 Reference coefficients greater than 0.0500000 ============================================= 222220022022// 0.9665260 22222002/\22// 0.1772088 22222002//22/\ -0.1247891 222220020222// -0.0814185 222220002222// -0.0707782 2222200/2/22/\ -0.0705389 Internal coefficients greater than 0.0500000 ============================================= 22222002/\2/2/ 0.0651331 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00842984 -0.01398516 0.65834035 Singles 0.06282283 -0.15972465 -0.34601828 Pairs 0.10500361 -0.46205031 -1.00095911 Total 1.17625627 -0.63576012 -0.68863704 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.45864038 Nuclear energy 95.53596772 Kinetic energy 189.94496615 One electron energy -445.63578234 Two electron energy 159.95253720 Virial quotient -1.00106510 Correlation energy -0.68863704 !RSPT2 STATE 1.2 Energy -190.147277419229 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -0.43920290 Dipole moment /Debye 0.00000000 0.00000000 -1.11626932 !RSPT expec <1.2|H|1.2> -190.045011702598 Correlation energy -0.68972292 !RSPT3 STATE 1.2 Energy -190.148363299806 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.75 500 700 610 900 950 970 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 12 27.48 500 610 700 1000 520 2140 2142 2143 2144 2141 VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF 1001 2145 BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 320.13 60.00 35.34 59.67 59.33 60.02 36.10 2.90 6.61 0.02 REAL TIME * 326.70 SEC DISK USED * 1.56 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: 2 Triplet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 91 conf 151 CSFs N elec internal: 12782 conf 50820 CSFs N-1 el internal: 11949 conf 85148 CSFs N-2 el internal: 4424 conf 47691 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 7 ( 5 0 2 0 ) Number of active orbitals: 7 ( 2 3 1 1 ) Number of external orbitals: 212 ( 74 42 64 32 ) Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -189.37885650 1 -189.45864038 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.20D-03 Number of N-2 electron functions: 196 Number of N-1 electron functions: 85148 Number of internal configurations: 12754 Number of singly external configurations: 4497144 Number of doubly external configurations: 1122844 Total number of contracted configurations: 5632742 Total number of uncontracted configurations: 288623576 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.56D-01 FXMAX= 0.26D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64314689 Zeroth-order valence energy: -12.39944562 Zeroth-order total energy: -120.50662479 First-order energy: -68.87223171 Diagonal Coupling coefficients finished. Storage: 5123160 words, CPU-Time: 0.07 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1871951 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 1.04382256 -0.01314677 -189.39200327 -0.01314677 -0.55265243 0.44D-01 0.97D-01 2.18 2 1 2 1.14437679 -0.60929071 -189.98814720 -0.59614394 -0.00105921 0.75D-04 0.11D-03 4.02 3 1 2 1.14826034 -0.61101901 -189.98987551 -0.00172830 -0.00025318 0.72D-06 0.29D-06 5.85 4 1 2 1.14843783 -0.61107486 -189.98993136 -0.00005585 -0.00001058 0.54D-08 0.38D-08 7.67 5 1 2 1.14844599 -0.61107733 -189.98993383 -0.00000247 -0.00000172 0.95D-10 0.36D-10 9.49 6 1 2 1.14844662 -0.61107752 -189.98993402 -0.00000019 -0.00000013 0.13D-11 0.70D-12 11.32 7 1 2 1.14844668 -0.61107753 -189.98993403 -0.00000002 -0.00000002 0.27D-13 0.11D-13 13.13 Energies without level shift correction: 7 1 2 1.14844668 -0.56654353 -189.94540003 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00640339 0.00294199 Space S -0.11759363 0.04466023 Space P -0.44254651 0.10084446 ===================================== Analysis of CPU times by interactions ===================================== I S P I 13.7% S 16.1% 20.9% P 0.2% 43.9% 1.0% Initialization: 1.3% Other: 2.9% Total CPU: 13.1 seconds ===================================== gnormi= 1.00294199 gnorms= 0.04466023 gnormp= 0.10084446 gnorm= 1.14844668 ecorri= -0.00640339 ecorrs= -0.11759363 ecorrp= -0.44254651 ecorr= -0.61107753 Reference coefficients greater than 0.0500000 ============================================= 22222/02/02220 0.9399774 22222/0/202220 -0.1959310 22222/0/\/2220 0.1610904 22222/0//\2220 -0.1192871 22222/00/22220 -0.1035659 222220/2/02220 0.0995010 222220//202220 -0.0755990 22222/0/002222 0.0597800 RESULTS FOR STATE 2.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00294199 -0.00640339 0.59726404 Singles 0.04466023 -0.11759362 -0.25367450 Pairs 0.10084446 -0.44254650 -0.95466708 Total 1.14844668 -0.56654352 -0.61107753 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.37885650 Nuclear energy 95.53596772 Kinetic energy 189.51345072 One electron energy -441.89021494 Two electron energy 156.36431319 Virial quotient -1.00251425 Correlation energy -0.61107753 !RSPT2 STATE 2.2 Energy -189.989934031421 Properties without orbital relaxation: !RSPT2 STATE 2.2 Dipole moment 0.00000000 0.00000000 1.01599084 Dipole moment /Debye 0.00000000 0.00000000 2.58222199 !RSPT expec <2.2|H|2.2> -189.927769051439 Correlation energy -0.63039680 !RSPT3 STATE 2.2 Energy -190.009253296384 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.75 500 700 610 900 950 970 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 12 27.48 500 610 700 1000 520 2140 2142 2143 2144 2141 VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF 1001 2145 BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 379.59 59.47 60.00 35.34 59.67 59.33 60.02 36.10 2.90 6.61 0.02 REAL TIME * 387.05 SEC DISK USED * 1.56 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: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 2 Triplet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 91 conf 151 CSFs N elec internal: 12782 conf 50820 CSFs N-1 el internal: 11949 conf 85148 CSFs N-2 el internal: 4424 conf 47691 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 7 ( 5 0 2 0 ) Number of active orbitals: 7 ( 2 3 1 1 ) Number of external orbitals: 212 ( 74 42 64 32 ) Molecular orbitals read from record 2145.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 13 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -189.35264229 2 -189.37885650 1 -189.45864038 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.28D-03 Number of N-2 electron functions: 196 Number of N-1 electron functions: 85148 Number of internal configurations: 12754 Number of singly external configurations: 4497144 Number of doubly external configurations: 1122844 Total number of contracted configurations: 5632742 Total number of uncontracted configurations: 288623576 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.55D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64314689 Zeroth-order valence energy: -12.19428230 Zeroth-order total energy: -120.30146147 First-order energy: -69.05118082 Diagonal Coupling coefficients finished. Storage: 5123160 words, CPU-Time: 0.07 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1871951 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 3 1.04377315 -0.01313195 -189.36577423 -0.01313195 -0.55564714 0.44D-01 0.99D-01 2.44 2 1 3 1.14571502 -0.61187973 -189.96452201 -0.59874778 -0.00082198 0.69D-04 0.11D-03 4.26 3 1 3 1.14931665 -0.61348730 -189.96612958 -0.00160757 -0.00025105 0.72D-06 0.25D-06 6.07 4 1 3 1.14947306 -0.61353664 -189.96617892 -0.00004934 -0.00000935 0.49D-08 0.38D-08 7.88 5 1 3 1.14947993 -0.61353872 -189.96618101 -0.00000208 -0.00000169 0.93D-10 0.31D-10 9.68 6 1 3 1.14948046 -0.61353888 -189.96618117 -0.00000016 -0.00000012 0.11D-11 0.71D-12 11.49 7 1 3 1.14948051 -0.61353889 -189.96618118 -0.00000001 -0.00000002 0.27D-13 0.98D-14 13.30 Energies without level shift correction: 7 1 3 1.14948051 -0.56869474 -189.92133703 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00636221 0.00293549 Space S -0.11673375 0.04442287 Space P -0.44559877 0.10212214 ===================================== Analysis of CPU times by interactions ===================================== I S P I 15.4% S 15.9% 20.5% P 0.2% 42.8% 1.1% Initialization: 1.4% Other: 2.8% Total CPU: 13.3 seconds ===================================== gnormi= 1.00293549 gnorms= 0.04442287 gnormp= 0.10212214 gnorm= 1.14948051 ecorri= -0.00636221 ecorrs= -0.11673375 ecorrp= -0.44559877 ecorr= -0.61353889 Reference coefficients greater than 0.0500000 ============================================= 222220/2/02220 0.9303209 222220//202220 -0.2384859 222220//\/2220 0.1584559 22222/02/02220 -0.1228962 222220///\2220 -0.1046234 222220/0/22220 -0.0998669 222220//002222 0.0653941 RESULTS FOR STATE 3.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00293549 -0.00636221 0.59981107 Singles 0.04442287 -0.11673375 -0.25187748 Pairs 0.10212214 -0.44559876 -0.96147248 Total 1.14948051 -0.56869473 -0.61353889 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.35264229 Nuclear energy 95.53596772 Kinetic energy 189.53582849 One electron energy -442.09386326 Two electron energy 156.59171436 Virial quotient -1.00227056 Correlation energy -0.61353889 !RSPT2 STATE 3.2 Energy -189.966181178296 Properties without orbital relaxation: !RSPT2 STATE 3.2 Dipole moment 0.00000000 0.00000000 -0.09035559 Dipole moment /Debye 0.00000000 0.00000000 -0.22964596 !RSPT expec <3.2|H|3.2> -189.902966334670 Correlation energy -0.63258677 !RSPT3 STATE 3.2 Energy -189.985229053073 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.75 500 700 610 900 950 970 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 12 27.48 500 610 700 1000 520 2140 2142 2143 2144 2141 VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF 1001 2145 BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT CPU TIMES * 439.15 59.56 59.47 60.00 35.34 59.67 59.33 60.02 36.10 2.90 6.61 REAL TIME * 447.50 SEC DISK USED * 1.56 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -189.985229053073 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 -189.98522905 -190.00925330 -190.14836330 -190.29527261 -189.98707907 -190.01106051 -190.15019519 -190.29645415 ********************************************************************************************************************************** Molpro calculation terminated