Working directory : /state/partition1/1197571/molpro.FrPwEPnSbu/ Global scratch directory : /state/partition1/1197571/molpro.FrPwEPnSbu/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1197571/molpro.FrPwEPnSbu/ 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 4 A1 singlet states memory,2000,m file,2,cycloprop_sa4cas7_avtz_a1.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,8,4,5,1 closed,8,0,3,0 wf,28,1,0 state,4 canonical print,orbitals,civector} {RS3,shift=0.3 wf,28,1,0} {RS3,shift=0.3 wf,28,1,0 state,1,2} {RS3,shift=0.3 wf,28,1,0 state,1,3} {RS3,shift=0.3 wf,28,1,0 state,1,4} {RS3,shift=0.3,ipea=0.25 wf,28,1,0} {RS3,shift=0.3,ipea=0.25 wf,28,1,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,28,1,0 state,1,3} {RS3,shift=0.3,ipea=0.25 wf,28,1,0 state,1,4} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.39 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 4 A1 singlet st 64 bit serial version DATE: 03-Feb-22 TIME: 13:16:07 ********************************************************************************************************************************** SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1 ********************************************************************************************************************************** Memory per process: 2000 MW Total memory per node: 2000 MW GA preallocation disabled GA check disabled Variable memory set to 2000.0 MW Permanent file 2 cycloprop_sa4cas7_avtz_a1.wfu assigned. Implementation=df Size= 36.27 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) = -1.70686259 0.87428880 -0.46339076 -2.28612416 _ENERGY(1:4) = -189.62908640 -189.37772910 -189.33744281 -189.24614602 _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) = 5.91505350 5.91505350 5.91505350 5.91505350 _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) = -0.00186367 0.71846002 0.11417034 -1.80454358 -0.22200198 0.35997610 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141 VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF 1001 2145 2146 2147 2148 BASIS MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.10 0.03 REAL TIME * 0.79 SEC DISK USED * 47.75 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: 1.63 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141 VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF 1001 2145 2146 2147 2148 BASIS MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 6.64 6.54 0.03 REAL TIME * 8.53 SEC DISK USED * 1.57 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 ( 0 4 2 1 ) Number of external orbitals: 212 ( 76 41 63 32 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 4 Number of CSFs: 152 (321 determinants, 1225 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 0.25000 0.25000 0.25000 Number of orbital rotations: 1125 ( 6 closed/active, 797 closed/virtual, 0 active/active, 322 active/virtual ) Total number of variables: 2409 Second-order MCSCF: L-BFGS accelerated ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 6 2 0 -189.39760108 -189.39760108 0.00000000 0.00000000 0.00000000 0.00000000 0.62E-09 1.06 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.16E-10) Final energy: -189.39760108 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s 0.99829 2.1 2.00000 0.00000 3 1 s 1.00041 3.1 2.00000 0.00000 1 1 s 0.99999 4.1 2.00000 0.00000 3 2 s 0.45042 3 1 pz 0.25787 4 2 s 0.80711 5.1 2.00000 0.00000 1 2 s 0.75163 1 1 py -0.32782 3 2 s 0.34060 3 1 pz -0.34223 6.1 2.00000 0.00000 1 2 s -0.40974 1 1 pz 0.51439 3 2 s 0.44689 5 1 s -0.57181 5 3 s 0.29904 7.1 2.00000 0.00000 1 1 py -0.39996 3 2 s -0.30183 3 1 pz -0.39300 4 2 s 0.38790 4 1 pz 0.65215 5 1 s -0.36479 8.1 2.00000 0.00000 1 1 pz 0.44424 1 1 py 0.74686 3 1 pz -0.33243 4 1 pz 0.32438 5 1 s 0.33656 1.2 1.00000 0.00000 1 1 px 0.53262 3 1 px 0.50272 4 1 px 0.45013 2.2 1.00000 0.00000 1 1 px 0.53759 4 1 px -0.73190 3.2 1.00000 0.00000 1 1 px -0.42681 3 1 px 0.89415 3 4 px 0.27397 4 1 px -0.38893 4.2 1.00000 0.00000 1 1 px -0.25014 1 4 px 0.59600 3 4 px 0.58123 4 4 px -0.26558 1.3 2.00000 0.00000 1 1 s 1.00044 2.3 2.00000 0.00000 1 2 s 0.73641 1 1 py 0.35407 3 1 py 0.25847 5 1 s 0.62624 5 3 s -0.30912 3.3 2.00000 0.00000 1 1 pz 0.55089 3 1 py 0.60135 4 1 py 0.35575 5 1 s -0.47192 5 3 s 0.26246 4.3 1.00000 0.00000 1 4 s -0.29891 1 1 pz -0.40960 4 1 py 0.84964 5.3 1.00000 0.00000 1 4 s 0.41315 1 5 s 1.33974 1 3 py -0.87450 1 3 pz 0.77079 1 4 py -1.15933 1 4 pz 1.20477 5 3 s 1.10165 5 4 s 3.12537 1.4 1.00000 0.00000 1 1 px 1.16243 CI Coefficients of symmetry 1 ============================= 2200 20 0 0.93526573 -0.00395543 -0.09412288 0.29271364 2200 ba 0 -0.02640219 -0.68896451 -0.05871573 0.05630773 2200 ab 0 0.02640219 0.68896451 0.05871573 -0.05630773 2a0b 20 0 -0.00968747 -0.03289892 0.63187989 0.24854541 2b0a 20 0 0.00968747 0.03289892 -0.63187989 -0.24854541 2ba0 20 0 0.19484183 -0.07513783 0.24211960 -0.56896924 2ab0 20 0 -0.19484183 0.07513783 -0.24211960 0.56896924 ab20 20 0 -0.03807433 0.01808725 -0.05892477 0.16415195 ba20 20 0 0.03807433 -0.01808725 0.05892477 -0.16415195 2000 20 2 -0.10731125 0.01282032 0.01222025 0.15761970 2020 20 0 -0.05226541 -0.00291151 0.02234916 -0.13549099 bbaa 20 0 -0.00771879 0.00727627 -0.09720858 -0.01491167 aabb 20 0 -0.00771879 0.00727627 -0.09720858 -0.01491167 baba 20 0 0.00214724 -0.00537193 0.09465226 0.03593043 abab 20 0 0.00214724 -0.00537193 0.09465226 0.03593043 ba00 20 2 -0.08912654 0.00632850 0.00972447 0.07606347 ab00 20 2 0.08912654 -0.00632850 -0.00972447 -0.07606347 0220 20 0 -0.07277990 0.00424111 -0.00590323 0.03840157 0ba0 20 2 -0.02608034 0.00812637 -0.01590832 0.07111043 0ab0 20 2 0.02608034 -0.00812637 0.01590832 -0.07111043 0b2a 20 0 0.00136727 -0.00403833 0.06479645 0.01703260 0a2b 20 0 -0.00136727 0.00403833 -0.06479645 -0.01703260 0200 20 2 -0.05909266 -0.00210959 0.00755000 -0.02687653 Energy: -189.62908640 -189.37772910 -189.33744281 -189.24614602 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -189.629086397466 Nuclear energy 95.53596772 Kinetic energy 189.99696268 One electron energy -447.44780925 Two electron energy 162.28275514 Virial ratio 1.99806378 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.70686259 Dipole moment /Debye 0.00000000 0.00000000 -4.33812782 Results for state 2.1 ===================== !MCSCF STATE 2.1 Energy -189.377729097134 Nuclear energy 95.53596772 Kinetic energy 188.31456554 One electron energy -440.76934318 Two electron energy 155.85564637 Virial ratio 2.00564568 !MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 0.87428879 Dipole moment /Debye 0.00000000 0.00000000 2.22207491 Results for state 3.1 ===================== !MCSCF STATE 3.1 Energy -189.337442807541 Nuclear energy 95.53596772 Kinetic energy 188.67518935 One electron energy -441.92426810 Two electron energy 157.05085757 Virial ratio 2.00351002 !MCSCF STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.46339076 Dipole moment /Debye 0.00000000 0.00000000 -1.17774468 Results for state 4.1 ===================== !MCSCF STATE 4.1 Energy -189.246146024593 Nuclear energy 95.53596772 Kinetic energy 190.43052977 One electron energy -446.87858401 Two electron energy 162.09647027 Virial ratio 1.99378049 !MCSCF STATE 4.1 Dipole moment 0.00000000 0.00000000 -2.28612416 Dipole moment /Debye 0.00000000 0.00000000 -5.81036744 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> -1.706862591360 au = -4.338127824948 Debye !MCSCF expec <2.1|DMZ|2.1> 0.874288792926 au = 2.222074910326 Debye !MCSCF expec <3.1|DMZ|3.1> -0.463390757299 au = -1.177744680935 Debye !MCSCF expec <4.1|DMZ|4.1> -2.286124160345 au = -5.810367443449 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMZ|2.1> -0.001863676038 au = -0.004736681744 Debye !MCSCF trans <1.1|DMZ|3.1> 0.718460023434 au = 1.826023626359 Debye !MCSCF trans <1.1|DMZ|4.1> -1.804543581334 au = -4.586391875448 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.65968 4 1 s 0.99829 2.1 2.00000 -11.40062 3 1 s 1.00041 3.1 2.00000 -11.36346 1 1 s 0.99999 4.1 2.00000 -1.47688 3 2 s 0.45042 3 1 pz 0.25787 4 2 s 0.80711 5.1 2.00000 -1.27154 1 2 s 0.75163 1 1 py -0.32782 3 2 s 0.34060 3 1 pz -0.34223 6.1 2.00000 -0.84512 1 2 s -0.40974 1 1 pz 0.51439 3 2 s 0.44689 5 1 s -0.57181 5 3 s 0.29904 7.1 2.00000 -0.76603 1 1 py -0.39996 3 2 s -0.30183 3 1 pz -0.39300 4 2 s 0.38790 4 1 pz 0.65215 5 1 s -0.36479 8.1 2.00000 -0.61822 1 1 pz 0.44424 1 1 py 0.74686 3 1 pz -0.33243 4 1 pz 0.32438 5 1 s 0.33656 1.2 1.91986 -0.62335 1 1 px 0.42096 3 1 px 0.52092 4 1 px 0.55861 2.2 1.48514 -0.41794 1 1 px 0.63555 4 1 px -0.62933 3.2 0.25454 0.05585 1 4 px 0.61474 3 1 px -0.32202 3 4 px 0.44467 4.2 0.28438 0.11150 1 1 px -0.47800 3 1 px 0.82249 3 4 px 0.46406 4 1 px -0.42990 4 4 px -0.28328 1.3 2.00000 -11.36192 1 1 s 1.00044 2.3 2.00000 -0.87060 1 2 s 0.73641 1 1 py 0.35407 3 1 py 0.25847 5 1 s 0.62624 5 3 s -0.30912 3.3 2.00000 -0.64844 1 1 pz 0.55089 3 1 py 0.60135 4 1 py 0.35575 5 1 s -0.47192 5 3 s 0.26246 4.3 1.74888 -0.45043 1 4 s -0.29694 1 1 pz -0.40918 4 1 py 0.84940 5.3 0.25029 0.02854 1 4 s 0.41457 1 5 s 1.33951 1 3 py -0.87561 1 3 pz 0.77132 1 4 py -1.15932 1 4 pz 1.20471 5 3 s 1.10258 5 4 s 3.12532 1.4 0.05691 0.11900 1 1 px 1.16243 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 ============================= 2200 20 0 0.95029534 -0.00395564 -0.07163466 0.24679418 2200 ab 0 0.02135633 0.68521365 0.05883179 -0.05780571 2200 ba 0 -0.02135633 -0.68521365 -0.05883179 0.05780571 2ba0 20 0 -0.04631064 0.05688117 -0.66096609 -0.01805334 2ab0 20 0 0.04631064 -0.05688117 0.66096609 0.01805334 2b0a 20 0 0.14276885 -0.05546620 0.00251081 -0.61855630 2a0b 20 0 -0.14276885 0.05546620 -0.00251081 0.61855630 2000 20 2 -0.13670773 0.01422109 0.01480857 0.18078046 b2a0 20 0 -0.00096510 -0.01000048 0.15959015 0.03433544 a2b0 20 0 0.00096510 0.01000048 -0.15959015 -0.03433544 ab02 20 0 -0.03690176 0.01495800 -0.01043992 0.14756214 ba02 20 0 0.03690176 -0.01495800 0.01043992 -0.14756214 2002 20 0 -0.05768335 -0.00290443 0.02862913 -0.13104453 b20a 20 0 -0.04188761 0.02178490 -0.00351603 0.12641756 a20b 20 0 0.04188761 -0.02178490 0.00351603 -0.12641756 baab 20 0 -0.01259721 0.01101135 -0.11344608 0.01318129 abba 20 0 -0.01259721 0.01101135 -0.11344608 0.01318129 0202 20 0 -0.07780201 0.00862131 -0.01244110 0.08841017 bbaa 20 0 0.00631287 -0.00604888 0.08499008 0.01397170 aabb 20 0 0.00631287 -0.00604888 0.08499008 0.01397170 ab00 20 2 0.07674742 -0.00340686 -0.00739981 -0.04389483 ba00 20 2 -0.07674742 0.00340686 0.00739981 0.04389483 2b0a ab 0 -0.00619039 -0.06693193 -0.00388617 -0.00314163 2a0b ba 0 -0.00619039 -0.06693193 -0.00388617 -0.00314163 0ba2 20 0 0.00209414 -0.00425456 0.06548256 0.01661653 0ab2 20 0 -0.00209414 0.00425456 -0.06548256 -0.01661653 0b0a 20 2 -0.01968945 0.00614203 -0.00062027 0.06455121 0a0b 20 2 0.01968945 -0.00614203 0.00062027 -0.06455121 2000 ab 2 -0.00132785 -0.06438148 -0.00602957 0.00674866 2000 ba 2 0.00132785 0.06438148 0.00602957 -0.00674866 a00b 20 2 -0.00955273 0.00532013 -0.00072779 0.05400924 b00a 20 2 0.00955273 -0.00532013 0.00072779 -0.05400924 2a0b ab 0 0.00536344 0.05327506 0.00173859 0.00445298 2b0a ba 0 0.00536344 0.05327506 0.00173859 0.00445298 Energy: -189.62908640 -189.37772910 -189.33744281 -189.24614602 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.43 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141 VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF 1001 2145 2146 2147 2148 BASIS MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 8.57 1.93 6.54 0.03 REAL TIME * 10.65 SEC DISK USED * 1.57 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: 127 conf 152 CSFs N elec internal: 13104 conf 32046 CSFs N-1 el internal: 11977 conf 43708 CSFs N-2 el internal: 5299 conf 24864 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 ( 0 4 2 1 ) Number of external orbitals: 212 ( 76 41 63 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: 1.60 MW Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -189.62908640 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-04 Number of N-2 electron functions: 196 Number of N-1 electron functions: 43708 Number of internal configurations: 8298 Number of singly external configurations: 2109920 Number of doubly external configurations: 1112300 Total number of contracted configurations: 3230518 Total number of uncontracted configurations: 150448514 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.62D-01 FXMAX= 0.25D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64304087 Zeroth-order valence energy: -14.18308318 Zeroth-order total energy: -122.29015634 First-order energy: -67.33893006 Diagonal Coupling coefficients finished. Storage: 3421105 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 681078 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 1.05408325 -0.01622497 -189.64531137 -0.01622497 -0.62882100 0.54D-01 0.12D+00 1.43 2 1 1 1.16801489 -0.66225578 -190.29134217 -0.64603080 0.00539220 0.63D-03 0.37D-03 2.52 3 1 1 1.16077816 -0.66194139 -190.29102779 0.00031438 -0.00110032 0.14D-04 0.41D-05 3.59 4 1 1 1.16119734 -0.66209453 -190.29118093 -0.00015314 0.00012415 0.44D-06 0.92D-07 4.66 5 1 1 1.16116891 -0.66208667 -190.29117307 0.00000786 -0.00002045 0.15D-07 0.26D-08 5.73 6 1 1 1.16117235 -0.66208773 -190.29117413 -0.00000106 0.00000312 0.56D-09 0.82D-10 6.81 7 1 1 1.16117199 -0.66208762 -190.29117402 0.00000011 -0.00000054 0.22D-10 0.29D-11 7.87 8 1 1 1.16117205 -0.66208764 -190.29117404 -0.00000002 0.00000009 0.87D-12 0.11D-12 8.93 Energies without level shift correction: 8 1 1 1.16117205 -0.61373602 -190.24282242 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00391383 0.00186100 Space S -0.12090402 0.04843718 Space P -0.48891817 0.11087387 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.4% S 16.6% 10.3% P 0.2% 53.5% 1.7% Initialization: 10.2% Other: 3.1% Total CPU: 8.9 seconds ===================================== gnormi= 1.00186100 gnorms= 0.04843718 gnormp= 0.11087387 gnorm= 1.16117205 ecorri= -0.00391383 ecorrs= -0.12090402 ecorrp= -0.48891817 ecorr= -0.66208764 Reference coefficients greater than 0.0500000 ============================================= 22222220022200 0.9502953 222222/0\22200 -0.2019057 22222200022202 -0.1367075 22222/\0022202 0.1085374 22222020222200 -0.0778021 222222/\022200 0.0654933 22222/20\22200 0.0592382 22222200222200 -0.0576835 22222/\0222200 -0.0521873 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 58 1.4 1.4 12.3 12.3 1 1 1 0.07332535 58 1.4 1.4 15.3 15.3 1 1 1 0.07038455 58 1.4 1.4 12.3 15.3 1 1 1 -0.06008006 29 2.2 2.2 12.3 12.3 1 1 1 0.05221991 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 0.00186100 -0.00391383 0.65364327 Singles 0.04843718 -0.12090400 -0.26085825 Pairs 0.11087387 -0.48891817 -1.05487266 Total 1.16117205 -0.61373600 -0.66208764 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.62908640 Nuclear energy 95.53596772 Kinetic energy 189.92454786 One electron energy -446.41305156 Two electron energy 160.58590980 Virial quotient -1.00193038 Correlation energy -0.66208764 !RSPT2 STATE 1.1 Energy -190.291174036832 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.63829689 Dipole moment /Debye 0.00000000 0.00000000 -4.16386260 !RSPT expec <1.1|H|1.1> -190.205334428277 Correlation energy -0.66912309 !RSPT3 STATE 1.1 Energy -190.298209489382 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.43 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141 VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF 1001 2145 2146 2147 2148 BASIS MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 41.61 33.04 1.93 6.54 0.03 REAL TIME * 44.36 SEC DISK USED * 1.57 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 1 Singlet Number of electrons: 28 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 127 conf 152 CSFs N elec internal: 13104 conf 32046 CSFs N-1 el internal: 11977 conf 43708 CSFs N-2 el internal: 5299 conf 24864 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 ( 0 4 2 1 ) Number of external orbitals: 212 ( 76 41 63 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: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -189.37772910 1 -189.62908640 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-04 Number of N-2 electron functions: 196 Number of N-1 electron functions: 43708 Number of internal configurations: 8298 Number of singly external configurations: 2109920 Number of doubly external configurations: 1112300 Total number of contracted configurations: 3230518 Total number of uncontracted configurations: 150448514 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.76D-01 FXMAX= 0.50D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64304087 Zeroth-order valence energy: -17.72996033 Zeroth-order total energy: -125.83703348 First-order energy: -63.54069562 Diagonal Coupling coefficients finished. Storage: 3421105 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 681078 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 1.06396896 -0.01919069 -189.39691979 -0.01919069 -0.58031773 0.64D-01 0.96D-01 1.17 2 1 2 1.16776230 -0.65184736 -190.02957646 -0.63265667 -0.00217836 0.51D-03 0.16D-03 2.25 3 1 2 1.17295306 -0.65489183 -190.03262092 -0.00304447 -0.00080378 0.98D-05 0.15D-05 3.33 4 1 2 1.17331487 -0.65502090 -190.03274999 -0.00012907 -0.00003320 0.70D-06 0.30D-07 4.41 5 1 2 1.17335415 -0.65503340 -190.03276250 -0.00001251 -0.00001353 0.34D-07 0.35D-08 5.48 6 1 2 1.17336049 -0.65503534 -190.03276443 -0.00000193 -0.00000096 0.47D-08 0.15D-09 6.55 7 1 2 1.17336210 -0.65503581 -190.03276490 -0.00000047 -0.00000045 0.30D-09 0.27D-10 7.61 8 1 2 1.17336249 -0.65503592 -190.03276502 -0.00000011 -0.00000005 0.44D-10 0.16D-11 8.69 Energies without level shift correction: 8 1 2 1.17336249 -0.60302717 -189.98075627 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01137441 0.00771158 Space S -0.15265264 0.06562806 Space P -0.43900012 0.10002286 ===================================== Analysis of CPU times by interactions ===================================== I S P I 10.4% S 17.0% 10.6% P 0.1% 55.1% 1.6% Initialization: 1.7% Other: 3.5% Total CPU: 8.7 seconds ===================================== gnormi= 1.00771158 gnorms= 0.06562806 gnormp= 0.10002286 gnorm= 1.17336249 ecorri= -0.01137441 ecorrs= -0.15265264 ecorrp= -0.43900012 ecorr= -0.65503592 Reference coefficients greater than 0.0500000 ============================================= 22222220022/\0 0.9690386 222222/0\22/\0 0.1202076 22222/\0022/\2 0.0910526 22222200022/\2 -0.0910488 222222/\022200 -0.0804398 222222/0\22200 0.0784411 22222020222/\0 -0.0588738 22222200222/\0 -0.0548045 222222/\022/\0 -0.0511942 Internal coefficients greater than 0.0500000 ============================================= 222222/0\2/2\0 0.0615361 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00771158 -0.01137440 0.63032504 Singles 0.06562806 -0.15265260 -0.33163663 Pairs 0.10002286 -0.43900011 -0.95372433 Total 1.17336249 -0.60302711 -0.65503592 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.37772910 Nuclear energy 95.53596772 Kinetic energy 189.30404180 One electron energy -441.25755170 Two electron energy 155.68881897 Virial quotient -1.00384949 Correlation energy -0.65503592 !RSPT2 STATE 2.1 Energy -190.032765017179 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.73542884 Dipole moment /Debye 0.00000000 0.00000000 1.86915123 !RSPT expec <2.1|H|2.1> -189.935380732027 Correlation energy -0.65432753 !RSPT3 STATE 2.1 Energy -190.032056630231 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.43 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141 VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF 1001 2145 2146 2147 2148 BASIS MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 74.46 32.84 33.04 1.93 6.54 0.03 REAL TIME * 77.74 SEC DISK USED * 1.57 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: 1 Singlet Number of electrons: 28 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 127 conf 152 CSFs N elec internal: 13104 conf 32046 CSFs N-1 el internal: 11977 conf 43708 CSFs N-2 el internal: 5299 conf 24864 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 ( 0 4 2 1 ) Number of external orbitals: 212 ( 76 41 63 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: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -189.33744281 2 -189.37772910 1 -189.62908640 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-03 Number of N-2 electron functions: 196 Number of N-1 electron functions: 43708 Number of internal configurations: 8298 Number of singly external configurations: 2109920 Number of doubly external configurations: 1112300 Total number of contracted configurations: 3230518 Total number of uncontracted configurations: 150448514 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.92D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64304087 Zeroth-order valence energy: -16.90657591 Zeroth-order total energy: -125.01364907 First-order energy: -64.32379374 Diagonal Coupling coefficients finished. Storage: 3421105 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 681078 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 1.05252214 -0.01575664 -189.35319945 -0.01575664 -0.57086715 0.53D-01 0.10D+00 1.62 2 1 3 1.15853671 -0.63187822 -189.96932103 -0.61612158 -0.00168417 0.15D-03 0.10D-03 2.69 3 1 3 1.16238182 -0.63362860 -189.97107141 -0.00175038 -0.00030690 0.25D-05 0.34D-06 3.76 4 1 3 1.16255559 -0.63368512 -189.97112793 -0.00005652 -0.00001867 0.55D-07 0.10D-07 4.82 5 1 3 1.16256746 -0.63368877 -189.97113158 -0.00000365 -0.00000316 0.22D-08 0.14D-09 5.90 6 1 3 1.16256878 -0.63368917 -189.97113197 -0.00000040 -0.00000035 0.77D-10 0.83D-11 6.96 7 1 3 1.16256901 -0.63368923 -189.97113204 -0.00000007 -0.00000007 0.34D-11 0.19D-12 8.03 Energies without level shift correction: 7 1 3 1.16256901 -0.58491853 -189.92236134 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00582415 0.00277876 Space S -0.12452644 0.05439879 Space P -0.45456794 0.10539146 ===================================== Analysis of CPU times by interactions ===================================== I S P I 16.8% S 15.9% 9.7% P 0.2% 50.9% 1.1% Initialization: 1.7% Other: 3.5% Total CPU: 8.0 seconds ===================================== gnormi= 1.00277876 gnorms= 0.05439879 gnormp= 0.10539146 gnorm= 1.16256901 ecorri= -0.00582415 ecorrs= -0.12452644 ecorrp= -0.45456794 ecorr= -0.63368923 Reference coefficients greater than 0.0500000 ============================================= 222222/\022200 0.9347472 22222/2\022200 -0.2256947 22222//\\22200 0.1472074 22222/\/\22200 0.1419017 222220/\222200 -0.0926066 22222220022/\0 0.0832006 22222220022200 -0.0716346 22222/0\022202 0.0661297 222220/\022202 -0.0505723 RESULTS FOR STATE 3.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00277876 -0.00582415 0.62106966 Singles 0.05439879 -0.12452642 -0.26981897 Pairs 0.10539146 -0.45456793 -0.98493992 Total 1.16256901 -0.58491851 -0.63368923 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.33744281 Nuclear energy 95.53596772 Kinetic energy 189.53167508 One electron energy -442.18609215 Two electron energy 156.67899240 Virial quotient -1.00231865 Correlation energy -0.63368923 !RSPT2 STATE 3.1 Energy -189.971132041071 Properties without orbital relaxation: !RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.47973217 Dipole moment /Debye 0.00000000 0.00000000 -1.21927770 !RSPT expec <3.1|H|3.1> -189.887231578272 Correlation energy -0.63916739 !RSPT3 STATE 3.1 Energy -189.976610201481 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.43 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141 VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF 1001 2145 2146 2147 2148 BASIS MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 106.62 32.15 32.84 33.04 1.93 6.54 0.03 REAL TIME * 110.40 SEC DISK USED * 1.57 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: 4 Number of reference states: 1 Roots: 4 Reference symmetry: 1 Singlet Number of electrons: 28 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 127 conf 152 CSFs N elec internal: 13104 conf 32046 CSFs N-1 el internal: 11977 conf 43708 CSFs N-2 el internal: 5299 conf 24864 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 ( 0 4 2 1 ) Number of external orbitals: 212 ( 76 41 63 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: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 4 -189.24614602 2 -189.37772910 3 -189.33744281 1 -189.62908640 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.86D-04 Number of N-2 electron functions: 196 Number of N-1 electron functions: 43708 Number of internal configurations: 8298 Number of singly external configurations: 2109920 Number of doubly external configurations: 1112300 Total number of contracted configurations: 3230518 Total number of uncontracted configurations: 150448514 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.50D-01 FXMAX= 0.50D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64304087 Zeroth-order valence energy: -13.68106550 Zeroth-order total energy: -121.78813866 First-order energy: -67.45800737 Diagonal Coupling coefficients finished. Storage: 3421105 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 681078 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 4 1.12738605 -0.03821582 -189.28436184 -0.03821582 -0.69860987 0.13D+00 0.13D+00 2.38 2 1 4 1.23452623 -0.74441081 -189.99055683 -0.70619499 0.01031488 0.21D-02 0.11D-02 3.45 3 1 4 1.22941110 -0.74664615 -189.99279218 -0.00223535 -0.00273532 0.13D-03 0.30D-04 4.52 4 1 4 1.22949500 -0.74679091 -189.99293693 -0.00014475 0.00045296 0.59D-05 0.18D-05 5.59 5 1 4 1.22958450 -0.74682343 -189.99296945 -0.00003252 -0.00010414 0.43D-06 0.82D-07 6.67 6 1 4 1.22956250 -0.74681714 -189.99296316 0.00000629 0.00002167 0.23D-07 0.56D-08 7.73 7 1 4 1.22956995 -0.74681939 -189.99296541 -0.00000225 -0.00000526 0.17D-08 0.29D-09 8.80 8 1 4 1.22956829 -0.74681889 -189.99296492 0.00000050 0.00000117 0.98D-10 0.21D-10 9.86 9 1 4 1.22956878 -0.74681904 -189.99296507 -0.00000015 -0.00000030 0.75D-11 0.12D-11 10.92 Energies without level shift correction: 9 1 4 1.22956878 -0.67794841 -189.92409443 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00551619 0.00326880 Space S -0.17114912 0.10981244 Space P -0.50128309 0.11648754 ===================================== Analysis of CPU times by interactions ===================================== I S P I 19.3% S 15.3% 9.5% P 0.1% 49.7% 1.7% Initialization: 1.3% Other: 3.0% Total CPU: 10.9 seconds ===================================== gnormi= 1.00326880 gnorms= 0.10981244 gnormp= 0.11648754 gnorm= 1.22956878 ecorri= -0.00551619 ecorrs= -0.17114912 ecorrp= -0.50128309 ecorr= -0.74681904 Reference coefficients greater than 0.0500000 ============================================= 222222/0\22200 0.8747712 22222220022200 0.2467941 22222/\0222200 0.2086844 22222200022202 0.1807814 22222/20\22200 -0.1787770 22222200222200 -0.1310469 222220/0\22202 -0.0912892 22222020222200 0.0884110 22222220022/\0 -0.0817496 22222/00\22202 0.0763805 22222/\0022202 -0.0620772 2222220/\22200 0.0595402 Coefficients of singly external configurations greater than 0.0500000 ===================================================================== 22222220022\00 12.3 -0.0879067 22222220022\00 15.3 0.0783757 222222\0022200 6.2 -0.0721789 22222220022\00 17.3 -0.0554027 RESULTS FOR STATE 4.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00326880 -0.00551619 0.73466599 Singles 0.10981244 -0.17114916 -0.37707129 Pairs 0.11648754 -0.50128312 -1.10441374 Total 1.22956878 -0.67794848 -0.74681904 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.24614602 Nuclear energy 95.53596772 Kinetic energy 190.29124631 One electron energy -445.66245223 Two electron energy 160.13351945 Virial quotient -0.99843250 Correlation energy -0.74681904 !RSPT2 STATE 4.1 Energy -189.992965065768 Properties without orbital relaxation: !RSPT2 STATE 4.1 Dipole moment 0.00000000 0.00000000 -2.04643341 Dipole moment /Debye 0.00000000 0.00000000 -5.20117422 !RSPT expec <4.1|H|4.1> -189.830846222515 Correlation energy -0.71892915 !RSPT3 STATE 4.1 Energy -189.965075173516 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.43 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141 VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF 1001 2145 2146 2147 2148 BASIS MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 141.68 35.06 32.15 32.84 33.04 1.93 6.54 0.03 REAL TIME * 146.04 SEC DISK USED * 1.57 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: 127 conf 152 CSFs N elec internal: 13104 conf 32046 CSFs N-1 el internal: 11977 conf 43708 CSFs N-2 el internal: 5299 conf 24864 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 ( 0 4 2 1 ) Number of external orbitals: 212 ( 76 41 63 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: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -189.62908640 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-04 Number of N-2 electron functions: 196 Number of N-1 electron functions: 43708 Number of internal configurations: 8298 Number of singly external configurations: 2109920 Number of doubly external configurations: 1112300 Total number of contracted configurations: 3230518 Total number of uncontracted configurations: 150448514 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.62D-01 FXMAX= 0.25D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64304087 Zeroth-order valence energy: -9.25337468 Zeroth-order total energy: -117.36044784 First-order energy: -72.26863856 Diagonal Coupling coefficients finished. Storage: 3421105 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 681078 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 1.04926578 -0.01477973 -189.64386613 -0.01477973 -0.62390073 0.49D-01 0.12D+00 0.67 2 1 1 1.16410686 -0.65731978 -190.28640617 -0.64254004 0.00464648 0.43D-03 0.33D-03 1.75 3 1 1 1.15691763 -0.65680808 -190.28589448 0.00051169 -0.00093200 0.80D-05 0.29D-05 2.83 4 1 1 1.15732593 -0.65695004 -190.28603644 -0.00014196 0.00009216 0.18D-06 0.55D-07 3.91 5 1 1 1.15730023 -0.65694270 -190.28602910 0.00000733 -0.00001421 0.50D-08 0.12D-08 4.98 6 1 1 1.15730310 -0.65694357 -190.28602997 -0.00000087 0.00000189 0.15D-09 0.30D-10 6.05 7 1 1 1.15730285 -0.65694350 -190.28602989 0.00000008 -0.00000030 0.47D-11 0.84D-12 7.12 Energies without level shift correction: 7 1 1 1.15730285 -0.60975264 -190.23883904 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00383780 0.00178009 Space S -0.11756844 0.04499948 Space P -0.48834641 0.11052328 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.5% S 18.0% 11.1% P 0.1% 57.7% 1.8% Initialization: 2.1% Other: 3.7% Total CPU: 7.1 seconds ===================================== gnormi= 1.00178009 gnorms= 0.04499948 gnormp= 0.11052328 gnorm= 1.15730285 ecorri= -0.00383780 ecorrs= -0.11756844 ecorrp= -0.48834641 ecorr= -0.65694350 Reference coefficients greater than 0.0500000 ============================================= 22222220022200 0.9502953 222222/0\22200 -0.2019057 22222200022202 -0.1367075 22222/\0022202 0.1085374 22222020222200 -0.0778021 222222/\022200 0.0654933 22222/20\22200 0.0592382 22222200222200 -0.0576835 22222/\0222200 -0.0521873 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 58 1.4 1.4 12.3 12.3 1 1 1 0.05525571 58 1.4 1.4 15.3 15.3 1 1 1 0.05182971 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 0.00178009 -0.00383780 0.64867392 Singles 0.04499948 -0.11756847 -0.25333496 Pairs 0.11052328 -0.48834643 -1.05228246 Total 1.15730285 -0.60975270 -0.65694350 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.62908640 Nuclear energy 95.53596772 Kinetic energy 189.99264045 One electron energy -446.53063480 Two electron energy 160.70863719 Virial quotient -1.00154421 Correlation energy -0.65694350 !RSPT2 STATE 1.1 Energy -190.286029894065 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.65543549 Dipole moment /Debye 0.00000000 0.00000000 -4.20742174 !RSPT expec <1.1|H|1.1> -190.206468639779 Correlation energy -0.66820616 !RSPT3 STATE 1.1 Energy -190.297292557594 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.43 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141 VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF 1001 2145 2146 2147 2148 BASIS MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 172.96 31.28 35.06 32.15 32.84 33.04 1.93 6.54 0.03 REAL TIME * 177.85 SEC DISK USED * 1.57 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 1 Singlet Number of electrons: 28 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 127 conf 152 CSFs N elec internal: 13104 conf 32046 CSFs N-1 el internal: 11977 conf 43708 CSFs N-2 el internal: 5299 conf 24864 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 ( 0 4 2 1 ) Number of external orbitals: 212 ( 76 41 63 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: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -189.37772910 1 -189.62908640 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-04 Number of N-2 electron functions: 196 Number of N-1 electron functions: 43708 Number of internal configurations: 8298 Number of singly external configurations: 2109920 Number of doubly external configurations: 1112300 Total number of contracted configurations: 3230518 Total number of uncontracted configurations: 150448514 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.76D-01 FXMAX= 0.50D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64304087 Zeroth-order valence energy: -13.02353785 Zeroth-order total energy: -121.13061101 First-order energy: -68.24711809 Diagonal Coupling coefficients finished. Storage: 3421105 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 681078 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 1.05524894 -0.01657468 -189.39430378 -0.01657468 -0.57043209 0.55D-01 0.94D-01 1.18 2 1 2 1.15681697 -0.63825947 -190.01598856 -0.62168478 -0.00243537 0.34D-03 0.14D-03 2.26 3 1 2 1.16174388 -0.64105197 -190.01878106 -0.00279250 -0.00067230 0.51D-05 0.10D-05 3.33 4 1 2 1.16207129 -0.64116444 -190.01889354 -0.00011247 -0.00003661 0.14D-06 0.15D-07 4.40 5 1 2 1.16209872 -0.64117297 -190.01890206 -0.00000852 -0.00000923 0.43D-08 0.50D-09 5.46 6 1 2 1.16210217 -0.64117399 -190.01890309 -0.00000103 -0.00000082 0.18D-09 0.16D-10 6.52 7 1 2 1.16210274 -0.64117415 -190.01890325 -0.00000016 -0.00000020 0.74D-11 0.75D-12 7.58 8 1 2 1.16210283 -0.64117418 -190.01890328 -0.00000003 -0.00000002 0.36D-12 0.30D-13 8.65 Energies without level shift correction: 8 1 2 1.16210283 -0.59254333 -189.97027243 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01054603 0.00639718 Space S -0.14528495 0.05732160 Space P -0.43671235 0.09838405 ===================================== Analysis of CPU times by interactions ===================================== I S P I 10.5% S 17.0% 10.5% P 0.2% 54.9% 1.6% Initialization: 1.6% Other: 3.6% Total CPU: 8.6 seconds ===================================== gnormi= 1.00639718 gnorms= 0.05732160 gnormp= 0.09838405 gnorm= 1.16210283 ecorri= -0.01054603 ecorrs= -0.14528495 ecorrp= -0.43671235 ecorr= -0.64117418 Reference coefficients greater than 0.0500000 ============================================= 22222220022/\0 0.9690386 222222/0\22/\0 0.1202076 22222/\0022/\2 0.0910526 22222200022/\2 -0.0910488 222222/\022200 -0.0804398 222222/0\22200 0.0784411 22222020222/\0 -0.0588738 22222200222/\0 -0.0548045 222222/\022/\0 -0.0511942 Internal coefficients greater than 0.0500000 ============================================= 222222/0\2/2\0 0.0540634 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00639718 -0.01054603 0.61835104 Singles 0.05732160 -0.14528495 -0.31441737 Pairs 0.09838405 -0.43671234 -0.94510785 Total 1.16210283 -0.59254331 -0.64117418 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.37772910 Nuclear energy 95.53596772 Kinetic energy 189.22869116 One electron energy -441.14928133 Two electron energy 155.59441033 Virial quotient -1.00417596 Correlation energy -0.64117418 !RSPT2 STATE 2.1 Energy -190.018903278440 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.74910993 Dipole moment /Debye 0.00000000 0.00000000 1.90392282 !RSPT expec <2.1|H|2.1> -189.939582059288 Correlation energy -0.65293092 !RSPT3 STATE 2.1 Energy -190.030660020503 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.43 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141 VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF 1001 2145 2146 2147 2148 BASIS MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 205.73 32.77 31.28 35.06 32.15 32.84 33.04 1.93 6.54 0.03 REAL TIME * 211.17 SEC DISK USED * 1.57 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: 1 Singlet Number of electrons: 28 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 127 conf 152 CSFs N elec internal: 13104 conf 32046 CSFs N-1 el internal: 11977 conf 43708 CSFs N-2 el internal: 5299 conf 24864 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 ( 0 4 2 1 ) Number of external orbitals: 212 ( 76 41 63 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: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -189.33744281 2 -189.37772910 1 -189.62908640 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-03 Number of N-2 electron functions: 196 Number of N-1 electron functions: 43708 Number of internal configurations: 8298 Number of singly external configurations: 2109920 Number of doubly external configurations: 1112300 Total number of contracted configurations: 3230518 Total number of uncontracted configurations: 150448514 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.92D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64304087 Zeroth-order valence energy: -12.20853289 Zeroth-order total energy: -120.31560604 First-order energy: -69.02183676 Diagonal Coupling coefficients finished. Storage: 3421105 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 681078 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 1.04523058 -0.01356917 -189.35101198 -0.01356917 -0.56218604 0.45D-01 0.10D+00 1.63 2 1 3 1.14892777 -0.61996292 -189.95740573 -0.60639375 -0.00147998 0.98D-04 0.89D-04 2.72 3 1 3 1.15258443 -0.62157924 -189.95902204 -0.00161631 -0.00024706 0.99D-06 0.25D-06 3.78 4 1 3 1.15273354 -0.62162666 -189.95906947 -0.00004742 -0.00001333 0.13D-07 0.37D-08 4.86 5 1 3 1.15274076 -0.62162886 -189.95907166 -0.00000220 -0.00000185 0.28D-09 0.41D-10 5.94 6 1 3 1.15274137 -0.62162904 -189.95907185 -0.00000018 -0.00000017 0.59D-11 0.12D-11 7.00 7 1 3 1.15274144 -0.62162906 -189.95907187 -0.00000002 -0.00000002 0.16D-12 0.21D-13 8.07 Energies without level shift correction: 7 1 3 1.15274144 -0.57580663 -189.91324943 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00562791 0.00256707 Space S -0.11796632 0.04658555 Space P -0.45221240 0.10358882 ===================================== Analysis of CPU times by interactions ===================================== I S P I 16.9% S 15.9% 9.8% P 0.2% 50.9% 1.5% Initialization: 1.7% Other: 3.1% Total CPU: 8.1 seconds ===================================== gnormi= 1.00256707 gnorms= 0.04658555 gnormp= 0.10358882 gnorm= 1.15274144 ecorri= -0.00562791 ecorrs= -0.11796632 ecorrp= -0.45221240 ecorr= -0.62162906 Reference coefficients greater than 0.0500000 ============================================= 222222/\022200 0.9347472 22222/2\022200 -0.2256947 22222//\\22200 0.1472074 22222/\/\22200 0.1419017 222220/\222200 -0.0926066 22222220022/\0 0.0832006 22222220022200 -0.0716346 22222/0\022202 0.0661297 222220/\022202 -0.0505723 RESULTS FOR STATE 3.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00256707 -0.00562791 0.60947748 Singles 0.04658555 -0.11796632 -0.25470805 Pairs 0.10358882 -0.45221238 -0.97639849 Total 1.15274144 -0.57580661 -0.62162906 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.33744281 Nuclear energy 95.53596772 Kinetic energy 189.47951714 One electron energy -442.11855385 Two electron energy 156.62351426 Virial quotient -1.00253091 Correlation energy -0.62162906 !RSPT2 STATE 3.1 Energy -189.959071865674 Properties without orbital relaxation: !RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.48803286 Dipole moment /Debye 0.00000000 0.00000000 -1.24037455 !RSPT expec <3.1|H|3.1> -189.890501447723 Correlation energy -0.63753361 !RSPT3 STATE 3.1 Energy -189.974976421659 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.43 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141 VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF 1001 2145 2146 2147 2148 BASIS MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 237.94 32.21 32.77 31.28 35.06 32.15 32.84 33.04 1.93 6.54 0.03 REAL TIME * 243.87 SEC DISK USED * 1.57 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: 4 Number of reference states: 1 Roots: 4 Reference symmetry: 1 Singlet Number of electrons: 28 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 127 conf 152 CSFs N elec internal: 13104 conf 32046 CSFs N-1 el internal: 11977 conf 43708 CSFs N-2 el internal: 5299 conf 24864 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 ( 0 4 2 1 ) Number of external orbitals: 212 ( 76 41 63 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: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 4 -189.24614602 2 -189.37772910 3 -189.33744281 1 -189.62908640 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.86D-04 Number of N-2 electron functions: 196 Number of N-1 electron functions: 43708 Number of internal configurations: 8298 Number of singly external configurations: 2109920 Number of doubly external configurations: 1112300 Total number of contracted configurations: 3230518 Total number of uncontracted configurations: 150448514 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.50D-01 FXMAX= 0.50D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64304087 Zeroth-order valence energy: -8.99433243 Zeroth-order total energy: -117.10140558 First-order energy: -72.14474044 Diagonal Coupling coefficients finished. Storage: 3421105 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 681078 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 4 1.08314202 -0.02494261 -189.27108863 -0.02494261 -0.67046434 0.83D-01 0.12D+00 2.39 2 1 4 1.19764964 -0.71005146 -189.95619748 -0.68510885 0.00730234 0.86D-03 0.64D-03 3.47 3 1 4 1.19040769 -0.71045300 -189.95659902 -0.00040154 -0.00154036 0.26D-04 0.12D-04 4.55 4 1 4 1.19096094 -0.71066761 -189.95681363 -0.00021461 0.00020194 0.78D-06 0.36D-06 5.63 5 1 4 1.19091531 -0.71065527 -189.95680129 0.00001234 -0.00003500 0.28D-07 0.11D-07 6.70 6 1 4 1.19092152 -0.71065718 -189.95680320 -0.00000191 0.00000579 0.99D-09 0.39D-09 7.77 7 1 4 1.19092085 -0.71065698 -189.95680300 0.00000020 -0.00000105 0.38D-10 0.13D-10 8.84 8 1 4 1.19092095 -0.71065701 -189.95680303 -0.00000003 0.00000019 0.14D-11 0.50D-12 9.91 Energies without level shift correction: 8 1 4 1.19092095 -0.65338072 -189.89952675 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00504929 0.00257341 Space S -0.15031008 0.07398910 Space P -0.49802136 0.11435844 ===================================== Analysis of CPU times by interactions ===================================== I S P I 21.4% S 14.8% 9.3% P 0.1% 48.3% 1.4% Initialization: 1.4% Other: 3.2% Total CPU: 9.9 seconds ===================================== gnormi= 1.00257341 gnorms= 0.07398910 gnormp= 0.11435844 gnorm= 1.19092095 ecorri= -0.00504929 ecorrs= -0.15031008 ecorrp= -0.49802136 ecorr= -0.71065701 Reference coefficients greater than 0.0500000 ============================================= 222222/0\22200 0.8747712 22222220022200 0.2467941 22222/\0222200 0.2086844 22222200022202 0.1807814 22222/20\22200 -0.1787770 22222200222200 -0.1310469 222220/0\22202 -0.0912892 22222020222200 0.0884110 22222220022/\0 -0.0817496 22222/00\22202 0.0763805 22222/\0022202 -0.0620772 2222220/\22200 0.0595402 Coefficients of singly external configurations greater than 0.0500000 ===================================================================== 22222220022\00 12.3 -0.0584753 22222220022\00 15.3 0.0559840 RESULTS FOR STATE 4.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00257341 -0.00504929 0.69967313 Singles 0.07398910 -0.15031006 -0.32697292 Pairs 0.11435844 -0.49802134 -1.08335722 Total 1.19092095 -0.65338068 -0.71065701 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.24614602 Nuclear energy 95.53596772 Kinetic energy 190.39164273 One electron energy -445.88597339 Two electron energy 160.39320264 Virial quotient -0.99771608 Correlation energy -0.71065701 !RSPT2 STATE 4.1 Energy -189.956803033619 Properties without orbital relaxation: !RSPT2 STATE 4.1 Dipole moment 0.00000000 0.00000000 -2.09882142 Dipole moment /Debye 0.00000000 0.00000000 -5.33432255 !RSPT expec <4.1|H|4.1> -189.844492759727 Correlation energy -0.71258363 !RSPT3 STATE 4.1 Energy -189.958729649849 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 495.43 500 700 610 900 950 970 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 15 36.27 500 610 700 1000 520 2140 2142 2143 2144 2141 VAR BASINP GEOM BASIS MCVARS MCSCF MCSCF MCSCF MCSCF MCSCF 1001 2145 2146 2147 2148 BASIS MCSCF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT CPU TIMES * 272.01 34.07 32.21 32.77 31.28 35.06 32.15 32.84 33.04 1.93 6.54 REAL TIME * 278.47 SEC DISK USED * 1.57 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -189.958729649849 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 -189.95872965 -189.97497642 -190.03066002 -190.29729256 -189.96507517 -189.97661020 -190.03205663 -190.29820949 ********************************************************************************************************************************** Molpro calculation terminated