Working directory : /state/partition1/1197533/molpro.9uiAdeGXnd/ Global scratch directory : /state/partition1/1197533/molpro.9uiAdeGXnd/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1197533/molpro.9uiAdeGXnd/ 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 B2 singlet state memory,2000,m file,2,cycloprop_sa4cas7_avtz_b2.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,28,3,0 state,3 canonical print,orbitals,civector} {RS3,shift=0.3 wf,28,1,0} {RS3,shift=0.3 wf,28,3,0} {RS3,shift=0.3 wf,28,3,0 state,1,2} {RS3,shift=0.3 wf,28,3,0 state,1,3} {RS3,shift=0.3,ipea=0.25 wf,28,1,0} {RS3,shift=0.3,ipea=0.25 wf,28,3,0} {RS3,shift=0.3,ipea=0.25 wf,28,3,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,28,3,0 state,1,3} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.10 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 B2 sin 64 bit serial version DATE: 03-Feb-22 TIME: 11:35:00 ********************************************************************************************************************************** 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_b2.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) = -1.99984214 0.34522983 1.09473601 0.05749450 _ENERGY(1:4) = -189.62310939 -189.41433105 -189.38993011 -189.38802364 _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) = 6.09967434 6.09967434 6.09967434 6.09967434 _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) = 0.11657739 0.07277353 -0.00000000 -0.48148808 -0.00000000 -0.00000000 _TRDMZ(1:6) = -0.00000000 -0.00000000 -3.37056934 -0.00000000 -1.09044007 0.61332523 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 * 0.13 0.02 REAL TIME * 0.52 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: 1.24 SEC, REAL TIME: 1.62 SEC SORT2 READ 87550509. AND WROTE 90461370. INTEGRALS IN 2093 RECORDS. CPU TIME: 1.00 SEC, REAL TIME: 1.28 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 * 6.70 6.57 0.02 REAL TIME * 8.25 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 ( 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=Singlet Space symmetry=3 Number of states: 3 Number of CSFs: 115 (300 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 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: 2390 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 8 8 0 -189.45384854 -189.45384854 -0.00000000 0.00000010 0.00000000 0.00000000 0.43E-06 1.48 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.10E-09) Final energy: -189.45384854 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s 0.99824 2.1 2.00000 0.00000 3 1 s 1.00061 3.1 2.00000 0.00000 1 1 s 1.00017 4.1 2.00000 0.00000 3 2 s 0.42886 3 1 pz 0.26607 4 2 s 0.82562 5.1 2.00000 0.00000 1 2 s 0.74158 1 1 py -0.32304 3 2 s 0.37886 3 1 pz -0.33625 6.1 2.00000 0.00000 1 2 s -0.36377 1 1 pz 0.37697 3 2 s 0.51674 4 2 s -0.37019 4 1 pz -0.51594 5 1 s -0.39740 7.1 2.00000 0.00000 1 1 pz 0.36065 1 1 py -0.38770 3 1 pz -0.42128 4 2 s 0.25766 4 1 pz 0.52856 5 1 s -0.54012 5 3 s 0.26136 8.1 2.00000 0.00000 1 1 pz 0.42775 1 1 py 0.77355 3 1 pz -0.29345 4 1 pz 0.26499 5 1 s 0.35174 9.1 1.00000 0.00000 1 4 s 0.45036 1 5 s 3.35786 1 4 pz 1.39499 1 4 py -1.33384 3 4 s -0.74833 3 5 s -6.71760 3 4 pz 1.35988 3 3 d0 -0.25398 4 5 s 1.02806 4 4 pz -0.42344 5 3 s -0.37776 5 4 s 1.75369 10.1 1.00000 0.00000 1 4 s 1.95415 1 5 s 6.58059 1 3 pz -0.26913 1 3 py 0.53978 1 4 pz 1.78062 1 4 py -0.69810 3 4 s -0.85665 3 5 s -8.91486 3 4 pz 1.95922 4 5 s 1.21805 4 4 pz -0.52169 5 2 s -0.34781 5 3 s -2.34205 5 4 s -0.26898 5 3 pz -0.31433 5 3 py 0.32855 1.2 1.00000 0.00000 1 1 px 0.65612 3 1 px 0.48577 2.2 1.00000 0.00000 1 1 px 0.36137 4 1 px -0.84651 3.2 1.00000 0.00000 1 1 px -0.50661 3 1 px 0.84836 4 1 px -0.71543 1.3 2.00000 0.00000 1 1 s 1.00049 2.3 2.00000 0.00000 1 2 s 0.72908 1 1 py 0.34598 3 1 py 0.28813 5 1 s 0.61148 5 3 s -0.29236 3.3 2.00000 0.00000 1 1 pz 0.55191 3 1 py 0.63200 4 1 py 0.28181 5 1 s -0.49925 5 3 s 0.27681 4.3 1.00000 0.00000 1 4 s -0.31055 1 1 pz -0.33536 4 1 py 0.90412 1.4 1.00000 0.00000 1 1 px 0.94944 1 3 px 0.25764 CI Coefficients of symmetry 1 ============================= 00 220 2 0 0.92144423 00 2ba 2 0 0.21543654 00 2ab 2 0 -0.21543654 00 020 2 2 -0.10834606 00 202 2 0 -0.10475755 00 ba0 2 2 -0.09193723 00 ab0 2 2 0.09193723 00 ba2 2 0 0.05874975 00 ab2 2 0 -0.05874975 00 200 2 2 -0.05796134 Energy: -189.62310939 CI Coefficients of symmetry 3 ============================= b0 220 a 0 0.68299551 0.12297784 -0.00387493 a0 220 b 0 -0.68299551 -0.12297784 0.00387493 0a 220 b 0 0.11669548 -0.65164971 -0.20896128 0b 220 a 0 -0.11669548 0.65164971 0.20896128 00 2b0 2 a -0.04141790 0.19732861 -0.63389709 00 2a0 2 b 0.04141790 -0.19732861 0.63389709 00 20a 2 b 0.00915207 -0.05335381 0.17389719 00 20b 2 a -0.00915207 0.05335381 -0.17389719 00 baa 2 b 0.00360880 -0.02256143 0.07363391 00 abb 2 a 0.00360880 -0.02256143 0.07363391 b0 020 a 2 -0.07309526 -0.01628249 -0.00000639 a0 020 b 2 0.07309526 0.01628249 0.00000639 00 02a 2 b -0.00290257 0.02093051 -0.07062468 00 02b 2 a 0.00290257 -0.02093051 0.07062468 0b 020 a 2 0.00961992 -0.06844098 -0.02213101 0a 020 b 2 -0.00961992 0.06844098 0.02213101 00 0a2 2 b -0.00393056 0.02002152 -0.06494661 00 0b2 2 a 0.00393056 -0.02002152 0.06494661 00 b20 2 a -0.00835967 -0.01430943 0.06363024 00 a20 2 b 0.00835967 0.01430943 -0.06363024 b0 202 a 0 -0.05790232 -0.01347873 -0.00091466 a0 202 b 0 0.05790232 0.01347873 0.00091466 00 aab 2 b -0.00427046 0.01727315 -0.05452072 00 bba 2 a -0.00427046 0.01727315 -0.05452072 0b 202 a 0 0.00675948 -0.05432360 -0.01655600 0a 202 b 0 -0.00675948 0.05432360 0.01655600 Energy: -189.41433104 -189.38993010 -189.38802364 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -189.623109390588 Nuclear energy 95.53596772 Kinetic energy 190.04595159 One electron energy -447.57424634 Two electron energy 162.41516923 Virial ratio 1.99777505 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.99984172 Dipole moment /Debye 0.00000000 0.00000000 -5.08275771 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -189.414331044677 Nuclear energy 95.53596772 Kinetic energy 188.51589037 One electron energy -441.47037824 Two electron energy 156.52007948 Virial ratio 2.00476586 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 0.34522975 Dipole moment /Debye 0.00000000 0.00000000 0.87742902 Results for state 2.3 ===================== !MCSCF STATE 2.3 Energy -189.389930100369 Nuclear energy 95.53596772 Kinetic energy 188.68343951 One electron energy -441.81698870 Two electron energy 156.89109088 Virial ratio 2.00374432 !MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 1.09473322 Dipole moment /Debye 0.00000000 0.00000000 2.78235206 Results for state 3.3 ===================== !MCSCF STATE 3.3 Energy -189.388023644294 Nuclear energy 95.53596772 Kinetic energy 190.01511483 One electron energy -446.01926293 Two electron energy 161.09527157 Virial ratio 1.99669978 !MCSCF STATE 3.3 Dipole moment 0.00000000 0.00000000 0.05749780 Dipole moment /Debye 0.00000000 0.00000000 0.14613525 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> -1.999841716673 au = -5.082757710261 Debye !MCSCF expec <1.3|DMZ|1.3> 0.345229745229 au = 0.877429015880 Debye !MCSCF expec <2.3|DMZ|2.3> 1.094733220951 au = 2.782352059704 Debye !MCSCF expec <3.3|DMZ|3.3> 0.057497795154 au = 0.146135246207 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMY|1.3> 0.116577361340 au = 0.296290690036 Debye !MCSCF trans <1.1|DMY|2.3> 0.072774781723 au = 0.184962929732 Debye !MCSCF trans <1.1|DMY|3.3> -0.481487884356 au = -1.223739977122 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.70809 4 1 s 0.99824 2.1 2.00000 -11.41285 3 1 s 1.00061 3.1 2.00000 -11.33518 1 1 s 1.00017 4.1 2.00000 -1.51222 3 2 s 0.42886 3 1 pz 0.26607 4 2 s 0.82562 5.1 2.00000 -1.25489 1 2 s 0.74158 1 1 py -0.32304 3 2 s 0.37886 3 1 pz -0.33625 6.1 2.00000 -0.84041 1 2 s -0.36377 1 1 pz 0.37697 3 2 s 0.51674 4 2 s -0.37019 4 1 pz -0.51594 5 1 s -0.39740 7.1 2.00000 -0.78227 1 1 pz 0.36065 1 1 py -0.38770 3 1 pz -0.42128 4 2 s 0.25766 4 1 pz 0.52856 5 1 s -0.54012 5 3 s 0.26136 8.1 2.00000 -0.59985 1 1 pz 0.42775 1 1 py 0.77355 3 1 pz -0.29345 4 1 pz 0.26499 5 1 s 0.35174 9.1 0.25005 0.01866 1 4 s -0.41332 1 5 s 0.27863 1 3 py -0.39606 1 4 pz 0.51667 1 4 py -0.91650 3 4 s -0.31861 3 5 s -2.34495 3 4 pz 0.40970 4 5 s 0.42039 5 3 s 0.64234 5 4 s 1.70416 10.1 0.24993 0.04542 1 4 s 1.96232 1 5 s 7.38253 1 3 py 0.41136 1 4 pz 2.20219 1 4 py -1.19435 1 3 d2+ -0.27143 3 4 s -1.09194 3 5 s -10.91339 3 4 pz 2.34946 3 3 d0 -0.32288 4 5 s 1.53747 4 4 pz -0.65140 5 2 s -0.35121 5 3 s -2.28371 5 4 s 0.49357 5 3 pz -0.33739 5 3 py 0.32231 1.2 1.86765 -0.64422 1 1 px 0.34850 3 1 px 0.50611 4 1 px 0.64564 2.2 1.76795 -0.45802 1 1 px 0.66958 4 1 px -0.58462 3.2 0.07812 0.18959 1 1 px -0.49793 3 1 px 0.85373 4 1 px -0.71470 1.3 2.00000 -11.33365 1 1 s 1.00049 2.3 2.00000 -0.85061 1 2 s 0.72908 1 1 py 0.34598 3 1 py 0.28813 5 1 s 0.61148 5 3 s -0.29236 3.3 2.00000 -0.63050 1 1 pz 0.55191 3 1 py 0.63200 4 1 py 0.28181 5 1 s -0.49925 5 3 s 0.27681 4.3 1.49976 -0.43009 1 4 s -0.31055 1 1 pz -0.33536 4 1 py 0.90412 1.4 0.28655 0.04741 1 1 px 0.94944 1 3 px 0.25764 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 0.92328858 00 2ab 2 0 -0.19667197 00 2ba 2 0 0.19667197 00 200 2 2 -0.15824826 00 022 2 0 -0.11127143 00 b2a 2 0 -0.09090424 00 a2b 2 0 0.09090424 00 ba0 2 2 -0.05823211 00 ab0 2 2 0.05823211 00 ba2 2 0 0.05231970 00 ab2 2 0 -0.05231970 Energy: -189.62310939 CI Coefficients of symmetry 3 ============================= b0 220 a 0 0.66873386 -0.16211854 -0.09128178 a0 220 b 0 -0.66873386 0.16211854 0.09128178 0a 220 b 0 -0.18179927 -0.64309135 -0.18796752 0b 220 a 0 0.18179927 0.64309135 0.18796752 00 2a0 2 b 0.03899015 -0.15563273 0.49013836 00 2b0 2 a -0.03899015 0.15563273 -0.49013836 00 a20 2 b -0.01599698 0.12111485 -0.40371001 00 b20 2 a 0.01599698 -0.12111485 0.40371001 00 20b 2 a -0.00712381 0.04466739 -0.14562559 00 20a 2 b 0.00712381 -0.04466739 0.14562559 00 aba 2 b 0.00729540 -0.03882361 0.12647598 00 bab 2 a 0.00729540 -0.03882361 0.12647598 a0 200 b 2 0.07218013 -0.01227026 -0.01204400 b0 200 a 2 -0.07218013 0.01227026 0.01204400 0b 200 a 2 -0.02396084 -0.07161932 -0.02056581 0a 200 b 2 0.02396084 0.07161932 0.02056581 00 baa 2 b -0.00249995 0.01890555 -0.06340940 00 abb 2 a -0.00249995 0.01890555 -0.06340940 00 aab 2 b -0.00479545 0.01991806 -0.06306657 00 bba 2 a -0.00479545 0.01991806 -0.06306657 Energy: -189.41433104 -189.38993010 -189.38802364 ********************************************************************************************************************************** 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 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 * 9.18 2.48 6.57 0.02 REAL TIME * 10.88 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: 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: 0.57 sec, npass= 1 Memory used: 1.62 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -189.62310939 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.48D-05 Number of N-2 electron functions: 196 Number of N-1 electron functions: 48727 Number of internal configurations: 8200 Number of singly external configurations: 2585618 Number of doubly external configurations: 1122844 Total number of contracted configurations: 3716662 Total number of uncontracted configurations: 155883922 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D+00 FXMAX= 0.61D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64314626 Zeroth-order valence energy: -14.04158631 Zeroth-order total energy: -122.14876485 First-order energy: -67.47434454 Diagonal Coupling coefficients finished. Storage: 3556449 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 682795 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 1.06091289 -0.01827387 -189.64138326 -0.01827387 -0.62769602 0.61D-01 0.12D+00 1.51 2 1 1 1.16918980 -0.65593446 -190.27904385 -0.63766059 0.00716503 0.14D-02 0.74D-03 2.75 3 1 1 1.16212430 -0.65751572 -190.28062511 -0.00158126 -0.00259996 0.81D-04 0.22D-04 3.99 4 1 1 1.16259979 -0.65779337 -190.28090276 -0.00027765 0.00045015 0.58D-05 0.13D-05 5.23 5 1 1 1.16257688 -0.65779467 -190.28090406 -0.00000131 -0.00011832 0.48D-06 0.93D-07 6.46 6 1 1 1.16257564 -0.65779494 -190.28090433 -0.00000027 0.00002829 0.43D-07 0.76D-08 7.68 7 1 1 1.16257751 -0.65779553 -190.28090492 -0.00000058 -0.00000779 0.41D-08 0.67D-09 8.92 Energies without level shift correction: 7 1 1 1.16257751 -0.60902227 -190.23213166 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00460886 0.00223656 Space S -0.12870997 0.05285284 Space P -0.47570344 0.10748811 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.9% S 16.3% 10.8% P 0.2% 52.6% 1.5% Initialization: 10.3% Other: 3.5% Total CPU: 8.9 seconds ===================================== gnormi= 1.00223656 gnorms= 0.05285284 gnormp= 0.10748811 gnorm= 1.16257751 ecorri= -0.00460886 ecorrs= -0.12870997 ecorrp= -0.47570344 ecorr= -0.65779553 Reference coefficients greater than 0.0500000 ============================================= 22222002202220 0.9232886 22222002/\2220 -0.2781361 22222002002222 -0.1582482 2222200/2\2220 0.1285581 22222000222220 -0.1112714 2222200/\02222 0.0823528 2222200/\22220 -0.0739910 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 0.00223656 -0.00460887 0.64784215 Singles 0.05285284 -0.12871155 -0.27803700 Pairs 0.10748811 -0.47570422 -1.02760068 Total 1.16257751 -0.60902463 -0.65779553 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.62310939 Nuclear energy 95.53596772 Kinetic energy 189.93730945 One electron energy -446.45649349 Two electron energy 160.63962086 Virial quotient -1.00180899 Correlation energy -0.65779553 !RSPT2 STATE 1.1 Energy -190.280904919115 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.72296464 Dipole moment /Debye 0.00000000 0.00000000 -4.37905246 !RSPT expec <1.1|H|1.1> -190.199516339469 Correlation energy -0.67011888 !RSPT3 STATE 1.1 Energy -190.293228267337 ********************************************************************************************************************************** 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 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 * 45.28 36.10 2.48 6.57 0.02 REAL TIME * 47.61 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: 3 Singlet Number of electrons: 28 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 81 conf 115 CSFs N elec internal: 12656 conf 31388 CSFs N-1 el internal: 11270 conf 47726 CSFs N-2 el internal: 4038 conf 24919 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: 10 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -189.41433104 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-03 Number of N-2 electron functions: 196 Number of N-1 electron functions: 47726 Number of internal configurations: 7818 Number of singly external configurations: 2529676 Number of doubly external configurations: 1122844 Total number of contracted configurations: 3660338 Total number of uncontracted configurations: 150945886 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.67D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64314626 Zeroth-order valence energy: -17.29689123 Zeroth-order total energy: -125.40406977 First-order energy: -64.01026128 Diagonal Coupling coefficients finished. Storage: 3385660 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 674521 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 1.05818000 -0.01745400 -189.43178504 -0.01745400 -0.56928465 0.58D-01 0.95D-01 0.70 2 1 1 1.16103392 -0.63576696 -190.05009801 -0.61831296 -0.00140117 0.33D-03 0.13D-03 1.91 3 1 1 1.16524821 -0.63814621 -190.05247725 -0.00237924 -0.00067880 0.50D-05 0.79D-06 3.11 4 1 1 1.16546707 -0.63822330 -190.05255435 -0.00007710 -0.00002622 0.14D-06 0.19D-07 4.32 5 1 1 1.16548317 -0.63822837 -190.05255941 -0.00000507 -0.00000921 0.45D-08 0.50D-09 5.52 6 1 1 1.16548515 -0.63822896 -190.05256000 -0.00000059 -0.00000058 0.23D-09 0.21D-10 6.72 7 1 1 1.16548552 -0.63822907 -190.05256011 -0.00000011 -0.00000020 0.95D-11 0.94D-12 7.91 Energies without level shift correction: 7 1 1 1.16548552 -0.58858341 -190.00291445 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01147537 0.00736025 Space S -0.14818508 0.05990776 Space P -0.42892296 0.09821751 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.3% S 18.0% 12.3% P 0.3% 57.1% 1.9% Initialization: 1.8% Other: 3.4% Total CPU: 7.9 seconds ===================================== gnormi= 1.00736025 gnorms= 0.05990776 gnormp= 0.09821751 gnorm= 1.16548552 ecorri= -0.01147537 ecorrs= -0.14818508 ecorrp= -0.42892296 ecorr= -0.63822907 Reference coefficients greater than 0.0500000 ============================================= 22222/022022\0 0.9457320 222220/22022\0 0.2571013 22222/020022\2 -0.1020782 22222/020222\0 -0.0694796 22222/0/\022\2 0.0689632 22222/002222\0 -0.0672207 22222002/0222\ -0.0551510 22222/02/\22\0 0.0542873 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00736025 -0.01147537 0.61334246 Singles 0.05990776 -0.14818506 -0.32136829 Pairs 0.09821751 -0.42892295 -0.93020324 Total 1.16548552 -0.58858338 -0.63822907 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.41433104 Nuclear energy 95.53596772 Kinetic energy 189.33873993 One electron energy -441.77592880 Two electron energy 156.18740097 Virial quotient -1.00377007 Correlation energy -0.63822907 !RSPT2 STATE 1.3 Energy -190.052560110238 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.23491244 Dipole moment /Debye 0.00000000 0.00000000 0.59704877 !RSPT expec <1.3|H|1.3> -189.965269284668 Correlation energy -0.64211055 !RSPT3 STATE 1.3 Energy -190.056441599478 ********************************************************************************************************************************** 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 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 * 79.56 34.28 36.10 2.48 6.57 0.02 REAL TIME * 82.47 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: 3 Singlet Number of electrons: 28 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 81 conf 115 CSFs N elec internal: 12656 conf 31388 CSFs N-1 el internal: 11270 conf 47726 CSFs N-2 el internal: 4038 conf 24919 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: 10 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -189.38993010 1 -189.41433104 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-02 Number of N-2 electron functions: 196 Number of N-1 electron functions: 47726 Number of internal configurations: 7818 Number of singly external configurations: 2529676 Number of doubly external configurations: 1122844 Total number of contracted configurations: 3660338 Total number of uncontracted configurations: 150945886 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.73D-01 FXMAX= 0.25D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64314626 Zeroth-order valence energy: -16.99349344 Zeroth-order total energy: -125.10067198 First-order energy: -64.28925812 Diagonal Coupling coefficients finished. Storage: 3385660 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 674521 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 1.06037381 -0.01811214 -189.40804224 -0.01811214 -0.57620290 0.60D-01 0.97D-01 2.30 2 1 2 1.16523672 -0.64245232 -190.03238242 -0.62434017 -0.00068690 0.39D-03 0.12D-03 3.52 3 1 2 1.16914711 -0.64470150 -190.03463160 -0.00224919 -0.00068404 0.75D-05 0.83D-06 4.73 4 1 2 1.16934517 -0.64477385 -190.03470395 -0.00007235 -0.00001834 0.47D-06 0.29D-07 5.93 5 1 2 1.16936645 -0.64478063 -190.03471073 -0.00000678 -0.00001076 0.18D-07 0.16D-08 7.13 6 1 2 1.16936933 -0.64478151 -190.03471161 -0.00000088 -0.00000052 0.21D-08 0.89D-10 8.34 7 1 2 1.16937022 -0.64478177 -190.03471187 -0.00000027 -0.00000033 0.89D-10 0.76D-11 9.54 Energies without level shift correction: 7 1 2 1.16937022 -0.59397071 -189.98390081 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01134159 0.00757085 Space S -0.14777303 0.06173441 Space P -0.43485609 0.10006496 ===================================== Analysis of CPU times by interactions ===================================== I S P I 21.3% S 15.1% 10.1% P 0.2% 47.5% 1.7% Initialization: 1.4% Other: 2.8% Total CPU: 9.5 seconds ===================================== gnormi= 1.00757085 gnorms= 0.06173441 gnormp= 0.10006496 gnorm= 1.16937022 ecorri= -0.01134159 ecorrs= -0.14777303 ecorrp= -0.43485609 ecorr= -0.64478177 Reference coefficients greater than 0.0500000 ============================================= 222220/22022\0 0.9095320 22222/022022\0 -0.2293011 22222002/0222\ 0.2199328 2222200/20222\ -0.1711460 222220/20022\2 -0.1012919 222220//\022\2 0.0673535 222220/20222\0 -0.0659193 222220/02222\0 -0.0658878 222220020/222\ 0.0631194 2222200/\/222\ 0.0576820 RESULTS FOR STATE 2.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00757085 -0.01134159 0.62015810 Singles 0.06173441 -0.14777299 -0.32082842 Pairs 0.10006496 -0.43485607 -0.94411146 Total 1.16937022 -0.59397066 -0.64478177 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.38993010 Nuclear energy 95.53596772 Kinetic energy 189.45844497 One electron energy -442.05576545 Two electron energy 156.48508586 Virial quotient -1.00304165 Correlation energy -0.64478177 !RSPT2 STATE 2.3 Energy -190.034711872975 Properties without orbital relaxation: !RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 0.99462810 Dipole moment /Debye 0.00000000 0.00000000 2.52792688 !RSPT expec <2.3|H|2.3> -189.942016602239 Correlation energy -0.64559353 !RSPT3 STATE 2.3 Energy -190.035523630972 ********************************************************************************************************************************** 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 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 * 115.43 35.87 34.28 36.10 2.48 6.57 0.02 REAL TIME * 118.92 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: 3 Singlet Number of electrons: 28 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 81 conf 115 CSFs N elec internal: 12656 conf 31388 CSFs N-1 el internal: 11270 conf 47726 CSFs N-2 el internal: 4038 conf 24919 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: 10 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -189.38802364 2 -189.38993010 1 -189.41433104 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.87D-03 Number of N-2 electron functions: 196 Number of N-1 electron functions: 47726 Number of internal configurations: 7818 Number of singly external configurations: 2529676 Number of doubly external configurations: 1122844 Total number of contracted configurations: 3660338 Total number of uncontracted configurations: 150945886 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.13D+00 FXMAX= 0.31D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64314626 Zeroth-order valence energy: -14.28853336 Zeroth-order total energy: -122.39571190 First-order energy: -66.99231174 Diagonal Coupling coefficients finished. Storage: 3385660 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 674521 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 1.06525859 -0.01957758 -189.40760122 -0.01957758 -0.61905860 0.65D-01 0.12D+00 1.38 2 1 3 1.18178652 -0.66467042 -190.05269406 -0.64509284 0.00287635 0.62D-03 0.41D-03 2.60 3 1 3 1.17643446 -0.66473986 -190.05276350 -0.00006944 -0.00098732 0.26D-04 0.56D-05 3.80 4 1 3 1.17684948 -0.66489214 -190.05291579 -0.00015229 0.00007170 0.11D-05 0.23D-06 5.01 5 1 3 1.17684481 -0.66489177 -190.05291542 0.00000037 -0.00002113 0.10D-06 0.11D-07 6.21 6 1 3 1.17684813 -0.66489284 -190.05291648 -0.00000107 0.00000228 0.93D-08 0.75D-09 7.41 7 1 3 1.17684958 -0.66489328 -190.05291692 -0.00000044 -0.00000088 0.11D-08 0.74D-10 8.60 8 1 3 1.17684965 -0.66489330 -190.05291695 -0.00000003 0.00000010 0.15D-09 0.67D-11 9.80 Energies without level shift correction: 8 1 3 1.17684965 -0.61183841 -189.99986205 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00492209 0.00309931 Space S -0.12789861 0.06101204 Space P -0.47901771 0.11273830 ===================================== Analysis of CPU times by interactions ===================================== I S P I 11.2% S 16.7% 11.5% P 0.2% 53.8% 2.0% Initialization: 1.4% Other: 3.1% Total CPU: 9.8 seconds ===================================== gnormi= 1.00309931 gnorms= 0.06101204 gnormp= 0.11273830 gnorm= 1.17684965 ecorri= -0.00492209 ecorrs= -0.12789861 ecorrp= -0.47901771 ecorr= -0.66489330 Reference coefficients greater than 0.0500000 ============================================= 22222002/0222\ 0.6931603 2222200/20222\ -0.5709322 222220/22022\0 -0.2658262 222220020/222\ 0.2059456 2222200/\/222\ 0.1898855 22222/022022\0 0.1290919 2222200//\222\ -0.1092343 2222200/02222\ 0.0670663 22222000/2222\ -0.0625805 222220002/222\ -0.0590310 RESULTS FOR STATE 3.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00309931 -0.00492208 0.65419542 Singles 0.06101204 -0.12789855 -0.27797833 Pairs 0.11273830 -0.47901769 -1.04111039 Total 1.17684965 -0.61183833 -0.66489330 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.38802364 Nuclear energy 95.53596772 Kinetic energy 190.15896658 One electron energy -445.17189032 Two electron energy 159.58300566 Virial quotient -0.99944231 Correlation energy -0.66489330 !RSPT2 STATE 3.3 Energy -190.052916947082 Properties without orbital relaxation: !RSPT2 STATE 3.3 Dipole moment 0.00000000 0.00000000 0.05028476 Dipole moment /Debye 0.00000000 0.00000000 0.12780275 !RSPT expec <3.3|H|3.3> -189.950471596327 Correlation energy -0.66191664 !RSPT3 STATE 3.3 Energy -190.049940288807 ********************************************************************************************************************************** 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 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 * 151.56 36.13 35.87 34.28 36.10 2.48 6.57 0.02 REAL TIME * 155.66 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: 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: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -189.62310939 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.48D-05 Number of N-2 electron functions: 196 Number of N-1 electron functions: 48727 Number of internal configurations: 8200 Number of singly external configurations: 2585618 Number of doubly external configurations: 1122844 Total number of contracted configurations: 3716662 Total number of uncontracted configurations: 155883922 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D+00 FXMAX= 0.61D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64314626 Zeroth-order valence energy: -9.13773065 Zeroth-order total energy: -117.24490919 First-order energy: -72.37820020 Diagonal Coupling coefficients finished. Storage: 3556449 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 682795 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 1.05210742 -0.01563223 -189.63874162 -0.01563223 -0.61964992 0.52D-01 0.12D+00 0.73 2 1 1 1.16266095 -0.64816271 -190.27127210 -0.63253048 0.00574056 0.87D-03 0.64D-03 1.97 3 1 1 1.15524045 -0.64910541 -190.27221480 -0.00094271 -0.00204817 0.39D-04 0.15D-04 3.20 4 1 1 1.15583208 -0.64937208 -190.27248147 -0.00026666 0.00030169 0.21D-05 0.69D-06 4.42 5 1 1 1.15578213 -0.64936119 -190.27247058 0.00001089 -0.00007259 0.13D-06 0.36D-07 5.65 6 1 1 1.15578894 -0.64936348 -190.27247287 -0.00000229 0.00001494 0.90D-08 0.23D-08 6.89 7 1 1 1.15578845 -0.64936334 -190.27247273 0.00000014 -0.00000368 0.66D-09 0.15D-09 8.12 8 1 1 1.15578851 -0.64936336 -190.27247275 -0.00000002 0.00000087 0.50D-10 0.11D-10 9.34 Energies without level shift correction: 8 1 1 1.15578851 -0.60262680 -190.22573619 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00444209 0.00205680 Space S -0.12307365 0.04659494 Space P -0.47511106 0.10713677 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.6% S 18.2% 11.9% P 0.2% 58.1% 1.7% Initialization: 1.6% Other: 3.6% Total CPU: 9.3 seconds ===================================== gnormi= 1.00205680 gnorms= 0.04659494 gnormp= 0.10713677 gnorm= 1.15578851 ecorri= -0.00444209 ecorrs= -0.12307365 ecorrp= -0.47511106 ecorr= -0.64936336 Reference coefficients greater than 0.0500000 ============================================= 22222002202220 0.9232886 22222002/\2220 -0.2781361 22222002002222 -0.1582482 2222200/2\2220 0.1285581 22222000222220 -0.1112714 2222200/\02222 0.0823528 2222200/\22220 -0.0739910 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 0.00205680 -0.00444209 0.63978989 Singles 0.04659494 -0.12307349 -0.26523701 Pairs 0.10713677 -0.47511097 -1.02391623 Total 1.15578851 -0.60262655 -0.64936336 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.62310939 Nuclear energy 95.53596772 Kinetic energy 190.01180010 One electron energy -446.59618511 Two electron energy 160.78774464 Virial quotient -1.00137188 Correlation energy -0.64936336 !RSPT2 STATE 1.1 Energy -190.272472747016 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.78103717 Dipole moment /Debye 0.00000000 0.00000000 -4.52664845 !RSPT expec <1.1|H|1.1> -190.200631996195 Correlation energy -0.66749387 !RSPT3 STATE 1.1 Energy -190.290603260027 ********************************************************************************************************************************** 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 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 * 188.09 36.53 36.13 35.87 34.28 36.10 2.48 6.57 0.02 REAL TIME * 192.80 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: 3 Singlet Number of electrons: 28 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 81 conf 115 CSFs N elec internal: 12656 conf 31388 CSFs N-1 el internal: 11270 conf 47726 CSFs N-2 el internal: 4038 conf 24919 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: 10 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -189.41433104 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-03 Number of N-2 electron functions: 196 Number of N-1 electron functions: 47726 Number of internal configurations: 7818 Number of singly external configurations: 2529676 Number of doubly external configurations: 1122844 Total number of contracted configurations: 3660338 Total number of uncontracted configurations: 150945886 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.67D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64314626 Zeroth-order valence energy: -12.59736932 Zeroth-order total energy: -120.70454786 First-order energy: -68.70978318 Diagonal Coupling coefficients finished. Storage: 3385660 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 674521 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 1.05240105 -0.01572032 -189.43005136 -0.01572032 -0.56172564 0.52D-01 0.93D-01 0.71 2 1 1 1.15267476 -0.62501318 -190.03934422 -0.60929286 -0.00147890 0.24D-03 0.12D-03 1.93 3 1 1 1.15663850 -0.62719572 -190.04152676 -0.00218254 -0.00059260 0.30D-05 0.60D-06 3.14 4 1 1 1.15683919 -0.62726449 -190.04159554 -0.00006878 -0.00002604 0.49D-07 0.11D-07 4.36 5 1 1 1.15685049 -0.62726802 -190.04159906 -0.00000353 -0.00000681 0.11D-08 0.19D-09 5.57 6 1 1 1.15685187 -0.62726843 -190.04159948 -0.00000041 -0.00000048 0.25D-10 0.51D-11 6.78 7 1 1 1.15685204 -0.62726848 -190.04159952 -0.00000005 -0.00000011 0.67D-12 0.11D-12 7.98 Energies without level shift correction: 7 1 1 1.15685204 -0.58021287 -189.99454391 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01066089 0.00616966 Space S -0.14295189 0.05413927 Space P -0.42660008 0.09654311 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.3% S 17.7% 12.0% P 0.4% 57.1% 2.1% Initialization: 1.8% Other: 3.6% Total CPU: 8.0 seconds ===================================== gnormi= 1.00616966 gnorms= 0.05413927 gnormp= 0.09654311 gnorm= 1.15685204 ecorri= -0.01066089 ecorrs= -0.14295189 ecorrp= -0.42660008 ecorr= -0.62726848 Reference coefficients greater than 0.0500000 ============================================= 22222/022022\0 0.9457320 222220/22022\0 0.2571013 22222/020022\2 -0.1020782 22222/020222\0 -0.0694796 22222/0/\022\2 0.0689632 22222/002222\0 -0.0672207 22222002/0222\ -0.0551510 22222/02/\22\0 0.0542873 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00616966 -0.01066089 0.60421746 Singles 0.05413927 -0.14295188 -0.30909074 Pairs 0.09654311 -0.42660007 -0.92239520 Total 1.15685204 -0.58021285 -0.62726848 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.41433104 Nuclear energy 95.53596772 Kinetic energy 189.28457338 One electron energy -441.69604840 Two electron energy 156.11848116 Virial quotient -1.00399941 Correlation energy -0.62726848 !RSPT2 STATE 1.3 Energy -190.041599524346 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.25267491 Dipole moment /Debye 0.00000000 0.00000000 0.64219350 !RSPT expec <1.3|H|1.3> -189.968169563633 Correlation energy -0.64070922 !RSPT3 STATE 1.3 Energy -190.055040269500 ********************************************************************************************************************************** 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 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 * 222.43 34.33 36.53 36.13 35.87 34.28 36.10 2.48 6.57 0.02 REAL TIME * 227.69 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: 3 Singlet Number of electrons: 28 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 81 conf 115 CSFs N elec internal: 12656 conf 31388 CSFs N-1 el internal: 11270 conf 47726 CSFs N-2 el internal: 4038 conf 24919 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: 10 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -189.38993010 1 -189.41433104 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.11D-02 Number of N-2 electron functions: 196 Number of N-1 electron functions: 47726 Number of internal configurations: 7818 Number of singly external configurations: 2529676 Number of doubly external configurations: 1122844 Total number of contracted configurations: 3660338 Total number of uncontracted configurations: 150945886 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.73D-01 FXMAX= 0.25D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64314626 Zeroth-order valence energy: -12.32893052 Zeroth-order total energy: -120.43610906 First-order energy: -68.95382104 Diagonal Coupling coefficients finished. Storage: 3385660 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 674521 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 1.05303768 -0.01591130 -189.40584140 -0.01591130 -0.56710227 0.53D-01 0.95D-01 2.31 2 1 2 1.15466277 -0.62929069 -190.01922079 -0.61337938 -0.00075959 0.23D-03 0.11D-03 3.53 3 1 2 1.15821178 -0.63126777 -190.02119787 -0.00197708 -0.00056235 0.31D-05 0.50D-06 4.75 4 1 2 1.15837969 -0.63132599 -190.02125609 -0.00005823 -0.00001742 0.52D-07 0.11D-07 5.95 5 1 2 1.15838956 -0.63132908 -190.02125918 -0.00000309 -0.00000634 0.13D-08 0.19D-09 7.16 6 1 2 1.15839073 -0.63132944 -190.02125954 -0.00000035 -0.00000034 0.34D-10 0.67D-11 8.38 7 1 2 1.15839089 -0.63132949 -190.02125959 -0.00000005 -0.00000011 0.11D-11 0.15D-12 9.58 Energies without level shift correction: 7 1 2 1.15839089 -0.58381222 -189.97374232 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01031972 0.00604261 Space S -0.14128576 0.05420046 Space P -0.43220674 0.09814783 ===================================== Analysis of CPU times by interactions ===================================== I S P I 21.3% S 15.0% 10.0% P 0.2% 47.7% 1.5% Initialization: 1.4% Other: 2.9% Total CPU: 9.6 seconds ===================================== gnormi= 1.00604261 gnorms= 0.05420046 gnormp= 0.09814783 gnorm= 1.15839089 ecorri= -0.01031972 ecorrs= -0.14128576 ecorrp= -0.43220674 ecorr= -0.63132949 Reference coefficients greater than 0.0500000 ============================================= 222220/22022\0 0.9095320 22222/022022\0 -0.2293011 22222002/0222\ 0.2199328 2222200/20222\ -0.1711460 222220/20022\2 -0.1012919 222220//\022\2 0.0673535 222220/20222\0 -0.0659193 222220/02222\0 -0.0658878 222220020/222\ 0.0631194 2222200/\/222\ 0.0576820 RESULTS FOR STATE 2.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00604261 -0.01031972 0.60901016 Singles 0.05420046 -0.14128575 -0.30557038 Pairs 0.09814783 -0.43220673 -0.93476926 Total 1.15839089 -0.58381220 -0.63132949 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.38993010 Nuclear energy 95.53596772 Kinetic energy 189.40358111 One electron energy -441.97549412 Two electron energy 156.41826682 Virial quotient -1.00326118 Correlation energy -0.63132949 !RSPT2 STATE 2.3 Energy -190.021259586613 Properties without orbital relaxation: !RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 1.00288767 Dipole moment /Debye 0.00000000 0.00000000 2.54891924 !RSPT expec <2.3|H|2.3> -189.945845646818 Correlation energy -0.64396751 !RSPT3 STATE 2.3 Energy -190.033897613903 ********************************************************************************************************************************** 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 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 * 258.36 35.93 34.33 36.53 36.13 35.87 34.28 36.10 2.48 6.57 0.02 REAL TIME * 264.17 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: 3 Singlet Number of electrons: 28 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 81 conf 115 CSFs N elec internal: 12656 conf 31388 CSFs N-1 el internal: 11270 conf 47726 CSFs N-2 el internal: 4038 conf 24919 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: 10 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -189.38802364 2 -189.38993010 1 -189.41433104 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.87D-03 Number of N-2 electron functions: 196 Number of N-1 electron functions: 47726 Number of internal configurations: 7818 Number of singly external configurations: 2529676 Number of doubly external configurations: 1122844 Total number of contracted configurations: 3660338 Total number of uncontracted configurations: 150945886 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.13D+00 FXMAX= 0.31D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64314626 Zeroth-order valence energy: -9.67051733 Zeroth-order total energy: -117.77769587 First-order energy: -71.61032777 Diagonal Coupling coefficients finished. Storage: 3385660 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 674521 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 1.04884357 -0.01465307 -189.40267672 -0.01465307 -0.60284434 0.49D-01 0.12D+00 1.37 2 1 3 1.16370957 -0.64425539 -190.03227903 -0.62960231 0.00214958 0.31D-03 0.28D-03 2.59 3 1 3 1.15835401 -0.64394270 -190.03196634 0.00031269 -0.00068718 0.55D-05 0.23D-05 3.80 4 1 3 1.15874967 -0.64407498 -190.03209862 -0.00013228 0.00003475 0.13D-06 0.42D-07 5.01 5 1 3 1.15872937 -0.64406915 -190.03209279 0.00000583 -0.00000915 0.48D-08 0.96D-09 6.21 6 1 3 1.15873270 -0.64407016 -190.03209380 -0.00000101 0.00000059 0.22D-09 0.34D-10 7.42 7 1 3 1.15873260 -0.64407012 -190.03209377 0.00000003 -0.00000020 0.13D-10 0.15D-11 8.62 Energies without level shift correction: 7 1 3 1.15873260 -0.59645034 -189.98447399 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00439056 0.00232377 Space S -0.11732511 0.04654583 Space P -0.47473467 0.10986301 ===================================== Analysis of CPU times by interactions ===================================== I S P I 12.8% S 16.4% 11.1% P 0.2% 52.8% 2.1% Initialization: 1.5% Other: 3.1% Total CPU: 8.6 seconds ===================================== gnormi= 1.00232377 gnorms= 0.04654583 gnormp= 0.10986301 gnorm= 1.15873260 ecorri= -0.00439056 ecorrs= -0.11732511 ecorrp= -0.47473467 ecorr= -0.64407012 Reference coefficients greater than 0.0500000 ============================================= 22222002/0222\ 0.6931603 2222200/20222\ -0.5709322 222220/22022\0 -0.2658262 222220020/222\ 0.2059456 2222200/\/222\ 0.1898855 22222/022022\0 0.1290919 2222200//\222\ -0.1092343 2222200/02222\ 0.0670663 22222000/2222\ -0.0625805 222220002/222\ -0.0590310 RESULTS FOR STATE 3.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00232377 -0.00439056 0.63458793 Singles 0.04654583 -0.11732512 -0.25338438 Pairs 0.10986301 -0.47473467 -1.02527368 Total 1.15873260 -0.59645035 -0.64407012 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.38802364 Nuclear energy 95.53596772 Kinetic energy 190.20760655 One electron energy -445.31993854 Two electron energy 159.75187706 Virial quotient -0.99907726 Correlation energy -0.64407012 !RSPT2 STATE 3.3 Energy -190.032093768048 Properties without orbital relaxation: !RSPT2 STATE 3.3 Dipole moment 0.00000000 0.00000000 0.05649158 Dipole moment /Debye 0.00000000 0.00000000 0.14357788 !RSPT expec <3.3|H|3.3> -189.956697013415 Correlation energy -0.65894041 !RSPT3 STATE 3.3 Energy -190.046964055625 ********************************************************************************************************************************** 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 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 * 293.34 34.98 35.93 34.33 36.53 36.13 35.87 34.28 36.10 2.48 6.57 REAL TIME * 299.74 SEC DISK USED * 1.57 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -190.046964055625 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 -190.04696406 -190.03389761 -190.05504027 -190.29060326 -190.04994029 -190.03552363 -190.05644160 -190.29322827 ********************************************************************************************************************************** Molpro calculation terminated