Working directory : /state/partition1/1197627/molpro.gB0fR5ls7s/ Global scratch directory : /state/partition1/1197627/molpro.gB0fR5ls7s/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1197627/molpro.gB0fR5ls7s/ 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 triplet state memory,2000,m file,2,cycloprop_sa4cas7_avtz_3b2.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,28,3,2 state,3 canonical print,orbitals,civector} {RS3,shift=0.3 wf,28,1,0} {RS3,shift=0.3 wf,28,3,2} {RS3,shift=0.3 wf,28,3,2 state,1,2} {RS3,shift=0.3 wf,28,3,2 state,1,3} {RS3,shift=0.3,ipea=0.25 wf,28,1,0} {RS3,shift=0.3,ipea=0.25 wf,28,3,2} {RS3,shift=0.3,ipea=0.25 wf,28,3,2 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,28,3,2 state,1,3} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.11 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 tri 64 bit serial version DATE: 03-Feb-22 TIME: 21:39:52 ********************************************************************************************************************************** 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_3b2.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) = -2.03104828 -1.24319462 -0.28840191 1.92345426 _ENERGY(1:4) = -189.63266769 -189.47117518 -189.41689645 -189.39219655 _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) = 5.98813956 5.98813956 5.98813956 5.98813956 _DMX_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:4) = -3.09024370 -3.09024370 -3.09024370 -3.09024370 _TRDMX(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 _TRDMZ(1:6) = -0.00000000 -0.00000000 -0.05444333 -0.00000000 0.04693210 -3.47344631 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 * 0.14 0.02 REAL TIME * 0.50 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: 1.63 SEC SORT2 READ 87550509. AND WROTE 90461370. INTEGRALS IN 2093 RECORDS. CPU TIME: 1.01 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 * 6.73 6.59 0.02 REAL TIME * 8.23 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=Triplet Space symmetry=3 Number of states: 3 Number of CSFs: 149 (185 determinants, 735 intermediate states) Molecular orbitals read from record 2145.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2145.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.25000 Weight factors for state symmetry 2: 0.25000 0.25000 0.25000 Number of orbital rotations: 1173 ( 19 closed/active, 784 closed/virtual, 0 active/active, 370 active/virtual ) Total number of variables: 2045 Second-order MCSCF: L-BFGS accelerated ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 4 4 0 -189.47823397 -189.47823397 -0.00000000 0.00000000 0.00000000 0.00000000 0.89E-09 1.24 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.17E-09) Final energy: -189.47823397 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s 0.99828 2.1 2.00000 0.00000 3 1 s 1.00059 3.1 2.00000 0.00000 1 1 s 1.00012 4.1 2.00000 0.00000 3 2 s 0.43957 3 1 pz 0.26224 4 2 s 0.81804 5.1 2.00000 0.00000 1 2 s 0.74162 1 1 py -0.32468 3 2 s 0.36666 3 1 pz -0.34346 6.1 2.00000 0.00000 1 2 s -0.39658 1 1 pz 0.44311 3 2 s 0.50065 4 2 s -0.31887 4 1 pz -0.40557 5 1 s -0.48198 7.1 2.00000 0.00000 1 1 pz 0.27676 1 1 py -0.38670 3 1 pz -0.42511 4 2 s 0.32141 4 1 pz 0.60306 5 1 s -0.46745 8.1 2.00000 0.00000 1 1 pz 0.43023 1 1 py 0.76607 3 1 pz -0.30781 4 1 pz 0.28289 5 1 s 0.34918 9.1 1.00000 0.00000 1 5 s 2.09608 1 3 py -0.26224 1 4 pz 1.01502 1 4 py -1.14489 3 4 s -0.52987 3 5 s -4.80586 3 4 pz 1.00117 4 5 s 0.75818 4 4 pz -0.31203 5 4 s 1.69816 10.1 1.00000 0.00000 1 4 s 1.88684 1 5 s 6.60977 1 3 pz -0.26415 1 3 py 0.50586 1 4 pz 1.76617 1 4 py -0.78263 3 4 s -0.82229 3 5 s -8.90069 3 4 pz 2.06156 4 5 s 1.18932 4 4 pz -0.52981 5 2 s -0.34316 5 3 s -2.31486 5 3 pz -0.31013 5 3 py 0.31783 1.2 1.00000 0.00000 1 1 px 0.30463 3 1 px 0.51607 4 1 px 0.65871 2.2 1.00000 0.00000 1 1 px 0.72105 4 1 px -0.51979 3.2 1.00000 0.00000 1 1 px -0.41123 3 1 px 0.81408 4 1 px -0.89322 4 3 px 0.31093 1.3 2.00000 0.00000 1 1 s 1.00043 2.3 2.00000 0.00000 1 2 s 0.72998 1 1 py 0.34619 3 1 py 0.28304 5 1 s 0.61344 5 3 s -0.29382 3.3 2.00000 0.00000 1 1 pz 0.54425 3 1 py 0.62456 4 1 py 0.30934 5 1 s -0.49231 5 3 s 0.27037 4.3 1.00000 0.00000 1 4 s -0.31322 1 1 pz -0.36235 4 1 py 0.88269 1.4 1.00000 0.00000 1 1 px 1.02036 CI Coefficients of symmetry 1 ============================= 00 220 2 0 0.95154332 00 200 2 2 -0.16777306 00 2ba 2 0 0.12103120 00 2ab 2 0 -0.12103120 00 022 2 0 -0.11279658 00 a2b 2 0 0.06203901 00 b2a 2 0 -0.06203901 00 ab2 2 0 -0.05650467 00 ba2 2 0 0.05650467 00 ab0 2 2 0.05542995 00 ba0 2 2 -0.05542995 Energy: -189.63266769 CI Coefficients of symmetry 3 ============================= a0 220 a 0 -0.00087970 0.97236734 -0.06253132 0a 220 a 0 0.01560755 0.06639676 0.97152710 00 2a0 2 a 0.96964606 -0.00027424 -0.01553985 00 aab 2 a -0.12693227 -0.00021864 0.00285438 a0 200 a 2 -0.00006126 -0.12354574 0.00132117 00 0a2 2 a -0.12166403 0.00016252 0.00188246 0a 200 a 2 -0.00330025 -0.01415099 -0.12139989 00 aba 2 a 0.11752550 0.00024840 -0.00260413 0a 2ba a 0 -0.00095149 0.01919860 -0.08669290 00 02a 2 a 0.08269986 -0.00021379 -0.00130750 a0 2ba a 0 0.00043965 -0.07858997 0.03262218 a0 022 a 0 0.00007669 -0.07240069 0.00080053 0a 022 a 0 -0.00128962 -0.00834530 -0.07139159 0a 2ab a 0 0.00043414 -0.02196006 0.06432495 0a 202 a 0 -0.00091635 -0.00335567 -0.06366158 a0 202 a 0 0.00004412 -0.06312073 0.00529733 00 20a 2 a -0.06226222 0.00083363 0.00028203 a0 b2a a 0 0.00005477 0.06005112 -0.00039530 0a b2a a 0 0.00100013 0.00705764 0.05888491 a0 ba0 a 2 -0.00079991 -0.05774486 0.00172123 0a ba0 a 2 -0.00175565 -0.00564171 -0.05709207 a0 ab0 a 2 -0.00022633 0.05538360 -0.00162578 a0 2ab a 0 0.00023030 0.05479715 -0.03277773 0a ab0 a 2 0.00094049 0.00542619 0.05452600 Energy: -189.47117518 -189.41689645 -189.39219655 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -189.632667693930 Nuclear energy 95.53596772 Kinetic energy 189.96874639 One electron energy -447.49666068 Two electron energy 162.32802527 Virial ratio 1.99823087 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -2.03104828 Dipole moment /Debye 0.00000000 0.00000000 -5.16207168 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -189.471175175561 Nuclear energy 95.53596772 Kinetic energy 190.14903023 One electron energy -446.76018972 Two electron energy 161.75304682 Virial ratio 1.99643514 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -1.24319462 Dipole moment /Debye 0.00000000 0.00000000 -3.15967859 Results for state 2.3 ===================== !MCSCF STATE 2.3 Energy -189.416896446774 Nuclear energy 95.53596772 Kinetic energy 188.56047500 One electron energy -441.66108468 Two electron energy 156.70822052 Virial ratio 2.00454189 !MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 -0.28840197 Dipole moment /Debye 0.00000000 0.00000000 -0.73299668 Results for state 3.3 ===================== !MCSCF STATE 3.3 Energy -189.392196554621 Nuclear energy 95.53596772 Kinetic energy 188.59309453 One electron energy -441.37316166 Two electron energy 156.44499739 Virial ratio 2.00423718 !MCSCF STATE 3.3 Dipole moment 0.00000000 0.00000000 1.92345430 Dipole moment /Debye 0.00000000 0.00000000 4.88861299 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> -2.031048276652 au = -5.162071678973 Debye !MCSCF expec <1.3|DMZ|1.3> -1.243194621762 au = -3.159678586779 Debye !MCSCF expec <2.3|DMZ|2.3> -0.288401969125 au = -0.732996676689 Debye !MCSCF expec <3.3|DMZ|3.3> 1.923454304257 au = 4.888612990613 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.68926 4 1 s 0.99828 2.1 2.00000 -11.41282 3 1 s 1.00059 3.1 2.00000 -11.33826 1 1 s 1.00012 4.1 2.00000 -1.49590 3 2 s 0.43957 3 1 pz 0.26224 4 2 s 0.81804 5.1 2.00000 -1.26030 1 2 s 0.74162 1 1 py -0.32468 3 2 s 0.36666 3 1 pz -0.34346 6.1 2.00000 -0.83577 1 2 s -0.39658 1 1 pz 0.44311 3 2 s 0.50065 4 2 s -0.31887 4 1 pz -0.40557 5 1 s -0.48198 7.1 2.00000 -0.77576 1 1 pz 0.27676 1 1 py -0.38670 3 1 pz -0.42511 4 2 s 0.32141 4 1 pz 0.60306 5 1 s -0.46745 8.1 2.00000 -0.60360 1 1 pz 0.43023 1 1 py 0.76607 3 1 pz -0.30781 4 1 pz 0.28289 5 1 s 0.34918 9.1 0.25010 0.01784 1 4 s -0.64807 1 5 s -0.65862 1 3 pz 0.25330 1 3 py -0.43933 1 4 py -0.74716 3 5 s -0.93813 5 3 s 0.91818 5 4 s 1.62295 10.1 0.24997 0.04853 1 4 s 1.77478 1 5 s 6.90282 1 3 py 0.36284 1 4 pz 2.02255 1 4 py -1.16835 1 3 d2+ -0.26059 3 4 s -0.96409 3 5 s -10.07167 3 4 pz 2.28896 3 3 d0 -0.30190 4 5 s 1.39120 4 4 pz -0.60968 5 2 s -0.32570 5 3 s -2.12502 5 4 s 0.52297 5 3 pz -0.31276 5 3 py 0.29382 1.2 1.95545 -0.65581 1 1 px 0.29410 3 1 px 0.50390 4 1 px 0.68097 2.2 1.69452 -0.44494 1 1 px 0.72260 4 1 px -0.51586 3.2 0.05971 0.24857 1 1 px -0.41615 3 1 px 0.81931 4 1 px -0.87868 4 3 px 0.31056 1.3 2.00000 -11.33673 1 1 s 1.00043 2.3 2.00000 -0.85487 1 2 s 0.72998 1 1 py 0.34619 3 1 py 0.28304 5 1 s 0.61344 5 3 s -0.29382 3.3 2.00000 -0.63436 1 1 pz 0.54425 3 1 py 0.62456 4 1 py 0.30934 5 1 s -0.49231 5 3 s 0.27037 4.3 1.49964 -0.41102 1 4 s -0.31322 1 1 pz -0.36235 4 1 py 0.88269 1.4 0.29060 0.05409 1 1 px 1.02036 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 0.94676014 00 200 2 2 -0.16977692 00 2ab 2 0 -0.13206998 00 2ba 2 0 0.13206998 00 022 2 0 -0.11341629 00 a2b 2 0 0.07865458 00 b2a 2 0 -0.07865458 00 ab2 2 0 -0.05256253 00 ba2 2 0 0.05256253 00 ab0 2 2 0.05150862 00 ba0 2 2 -0.05150862 Energy: -189.63266769 CI Coefficients of symmetry 3 ============================= 00 2a0 2 a 0.96744716 -0.00031539 -0.01541570 0a 220 a 0 0.01404294 0.44240860 0.87170920 a0 220 a 0 -0.00693148 0.87126903 -0.43960698 00 aab 2 a -0.14090611 -0.00018250 0.00301958 00 0a2 2 a -0.11991948 0.00016478 0.00184221 00 aba 2 a 0.11458909 0.00024091 -0.00251579 0a 200 a 2 -0.00312136 -0.06266520 -0.11361047 a0 200 a 2 0.00124873 -0.11053831 0.04987890 00 02a 2 a 0.08712158 -0.00023593 -0.00135040 00 20a 2 a -0.07720629 0.00083090 0.00054244 a0 2ba a 0 0.00068012 -0.06745838 0.05781101 0a 022 a 0 -0.00118740 -0.03725638 -0.06730043 a0 022 a 0 0.00058828 -0.06514703 0.02928856 a0 202 a 0 0.00039878 -0.05746937 0.03094709 0a 202 a 0 -0.00082052 -0.02723427 -0.05677867 0a 2ba a 0 -0.00050208 -0.00669821 -0.05456470 Energy: -189.47117518 -189.41689645 -189.39219655 ********************************************************************************************************************************** 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 * 9.08 2.35 6.59 0.02 REAL TIME * 10.74 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: 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: 1 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -189.63266769 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.52D-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= 0.80D-01 FXMAX= 0.49D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64315702 Zeroth-order valence energy: -14.09770202 Zeroth-order total energy: -122.20489132 First-order energy: -67.42777638 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 1.05644034 -0.01693210 -189.64959980 -0.01693210 -0.61900637 0.56D-01 0.11D+00 1.51 2 1 1 1.16513839 -0.64923500 -190.28190269 -0.63230290 0.00605230 0.10D-02 0.68D-03 2.73 3 1 1 1.15880999 -0.65068261 -190.28335030 -0.00144761 -0.00236077 0.55D-04 0.15D-04 3.96 4 1 1 1.15922958 -0.65091252 -190.28358022 -0.00022992 0.00034580 0.31D-05 0.10D-05 5.19 5 1 1 1.15922627 -0.65091688 -190.28358457 -0.00000435 -0.00009101 0.22D-06 0.55D-07 6.42 6 1 1 1.15922520 -0.65091692 -190.28358462 -0.00000005 0.00001921 0.17D-07 0.44D-08 7.65 7 1 1 1.15922688 -0.65091743 -190.28358512 -0.00000050 -0.00000508 0.14D-08 0.32D-09 8.88 Energies without level shift correction: 7 1 1 1.15922688 -0.60314936 -190.23581706 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00478784 0.00225850 Space S -0.12622092 0.04990496 Space P -0.47214060 0.10706342 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.8% S 16.3% 10.7% P 0.2% 52.5% 1.8% Initialization: 10.5% Other: 3.2% Total CPU: 8.9 seconds ===================================== gnormi= 1.00225850 gnorms= 0.04990496 gnormp= 0.10706342 gnorm= 1.15922688 ecorri= -0.00478784 ecorrs= -0.12622092 ecorrp= -0.47214060 ecorr= -0.65091743 Reference coefficients greater than 0.0500000 ============================================= 22222002202220 0.9467601 22222002/\2220 -0.1867751 22222002002222 -0.1697770 22222000222220 -0.1134163 2222200/2\2220 0.1112345 2222200/\22220 -0.0743346 2222200/\02222 0.0728442 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 0.00225850 -0.00478784 0.64058485 Singles 0.04990496 -0.12622171 -0.27243552 Pairs 0.10706342 -0.47214118 -1.01906676 Total 1.15922688 -0.60315073 -0.65091743 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.63266769 Nuclear energy 95.53596772 Kinetic energy 189.92834453 One electron energy -446.44712030 Two electron energy 160.62756746 Virial quotient -1.00187039 Correlation energy -0.65091743 !RSPT2 STATE 1.1 Energy -190.283585120317 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.78082885 Dipole moment /Debye 0.00000000 0.00000000 -4.52611900 !RSPT expec <1.1|H|1.1> -190.204876035594 Correlation energy -0.66331988 !RSPT3 STATE 1.1 Energy -190.295987573868 ********************************************************************************************************************************** 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 * 45.17 36.09 2.35 6.59 0.02 REAL TIME * 47.48 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 Triplet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 81 conf 149 CSFs N elec internal: 12418 conf 50036 CSFs N-1 el internal: 11270 conf 85246 CSFs N-2 el internal: 4038 conf 46731 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 -189.47117518 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-04 Number of N-2 electron functions: 195 Number of N-1 electron functions: 85246 Number of internal configurations: 12534 Number of singly external configurations: 4520332 Number of doubly external configurations: 1116770 Total number of contracted configurations: 5649636 Total number of uncontracted configurations: 282857628 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.90D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64315702 Zeroth-order valence energy: -13.92869537 Zeroth-order total energy: -122.03588467 First-order energy: -67.43529051 Diagonal Coupling coefficients finished. Storage: 5020683 words, CPU-Time: 0.07 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1866707 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 1.05028498 -0.01508549 -189.48626067 -0.01508549 -0.60475720 0.50D-01 0.12D+00 0.94 2 1 1 1.16610561 -0.64323790 -190.11441308 -0.62815241 0.00304745 0.43D-03 0.38D-03 2.80 3 1 1 1.16078530 -0.64341044 -190.11458561 -0.00017253 -0.00114688 0.16D-04 0.47D-05 4.62 4 1 1 1.16112017 -0.64354342 -190.11471860 -0.00013298 0.00010197 0.57D-06 0.21D-06 6.46 5 1 1 1.16111777 -0.64354375 -190.11471893 -0.00000033 -0.00002665 0.35D-07 0.87D-08 8.28 6 1 1 1.16111957 -0.64354435 -190.11471952 -0.00000060 0.00000374 0.21D-08 0.49D-09 10.11 Energies without level shift correction: 6 1 1 1.16111957 -0.59520848 -190.06638365 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00394548 0.00194936 Space S -0.11419289 0.04738463 Space P -0.47707011 0.11178558 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.5% S 18.1% 22.7% P 0.2% 47.5% 1.2% Initialization: 1.7% Other: 3.2% Total CPU: 10.1 seconds ===================================== gnormi= 1.00194936 gnorms= 0.04738463 gnormp= 0.11178558 gnorm= 1.16111957 ecorri= -0.00394548 ecorrs= -0.11419289 ecorrp= -0.47707011 ecorr= -0.64354435 Reference coefficients greater than 0.0500000 ============================================= 22222002/0222/ 0.9674471 2222200//\222/ -0.1574749 22222000/2222/ -0.1199196 2222200/\/222/ 0.0885701 222220002/222/ 0.0871214 222220020/222/ -0.0772066 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 0.00194936 -0.00394547 0.63501137 Singles 0.04738463 -0.11419229 -0.24693196 Pairs 0.11178558 -0.47706958 -1.03162375 Total 1.16111957 -0.59520734 -0.64354435 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.47117518 Nuclear energy 95.53596772 Kinetic energy 190.25417324 One electron energy -445.91521485 Two electron energy 160.26452761 Virial quotient -0.99926701 Correlation energy -0.64354435 !RSPT2 STATE 1.3 Energy -190.114719524903 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -1.10578561 Dipole moment /Debye 0.00000000 0.00000000 -2.81044260 !RSPT expec <1.3|H|1.3> -190.031617724617 Correlation energy -0.65074029 !RSPT3 STATE 1.3 Energy -190.121915461290 ********************************************************************************************************************************** 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 * 101.25 56.08 36.09 2.35 6.59 0.02 REAL TIME * 104.36 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: 3 Triplet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 81 conf 149 CSFs N elec internal: 12418 conf 50036 CSFs N-1 el internal: 11270 conf 85246 CSFs N-2 el internal: 4038 conf 46731 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 -189.41689645 1 -189.47117518 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.24D-04 Number of N-2 electron functions: 196 Number of N-1 electron functions: 85246 Number of internal configurations: 12534 Number of singly external configurations: 4520332 Number of doubly external configurations: 1122844 Total number of contracted configurations: 5655710 Total number of uncontracted configurations: 282857628 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.64D-01 FXMAX= 0.25D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64315702 Zeroth-order valence energy: -17.17151991 Zeroth-order total energy: -125.27870921 First-order energy: -64.13818723 Diagonal Coupling coefficients finished. Storage: 5020738 words, CPU-Time: 0.07 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1866920 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 1.05981439 -0.01794432 -189.43484076 -0.01794432 -0.57073209 0.60D-01 0.94D-01 1.76 2 1 2 1.16316528 -0.63877245 -190.05566890 -0.62082813 -0.00174997 0.48D-03 0.19D-03 3.64 3 1 2 1.16771499 -0.64186684 -190.05876329 -0.00309439 -0.00107974 0.12D-04 0.16D-05 5.53 4 1 2 1.16800754 -0.64198268 -190.05887913 -0.00011584 -0.00005031 0.45D-06 0.90D-07 7.40 5 1 2 1.16804503 -0.64199482 -190.05889126 -0.00001213 -0.00002162 0.22D-07 0.25D-08 9.27 6 1 2 1.16805056 -0.64199652 -190.05889297 -0.00000170 -0.00000174 0.16D-08 0.23D-09 11.13 7 1 2 1.16805197 -0.64199694 -190.05889339 -0.00000042 -0.00000069 0.94D-10 0.93D-11 13.00 8 1 2 1.16805221 -0.64199701 -190.05889346 -0.00000007 -0.00000007 0.88D-11 0.11D-11 14.86 Energies without level shift correction: 8 1 2 1.16805221 -0.59158135 -190.00847779 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01292930 0.00834110 Space S -0.15332459 0.06197588 Space P -0.42532745 0.09773523 ===================================== Analysis of CPU times by interactions ===================================== I S P I 9.2% S 16.9% 22.1% P 0.1% 46.3% 1.2% Initialization: 1.2% Other: 3.0% Total CPU: 14.9 seconds ===================================== gnormi= 1.00834110 gnorms= 0.06197588 gnormp= 0.09773523 gnorm= 1.16805221 ecorri= -0.01292930 ecorrs= -0.15332459 ecorrp= -0.42532745 ecorr= -0.64199701 Reference coefficients greater than 0.0500000 ============================================= 22222/022022/0 0.8712730 222220/22022/0 0.4424006 22222/020022/2 -0.1105393 22222/02/\22/0 0.0658544 22222/002222/0 -0.0651473 222220/20022/2 -0.0626634 22222/0/\022/2 0.0585092 22222/020222/0 -0.0574697 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 0.00834110 -0.01292930 0.61393464 Singles 0.06197588 -0.15332456 -0.33278236 Pairs 0.09773523 -0.42532744 -0.92314928 Total 1.16805221 -0.59158130 -0.64199701 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.41689645 Nuclear energy 95.53596772 Kinetic energy 189.35230381 One electron energy -441.90855473 Two electron energy 156.31369356 Virial quotient -1.00373161 Correlation energy -0.64199701 !RSPT2 STATE 2.3 Energy -190.058893457522 Properties without orbital relaxation: !RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 -0.40031446 Dipole moment /Debye 0.00000000 0.00000000 -1.01743122 !RSPT expec <2.3|H|2.3> -189.966611020618 Correlation energy -0.64209534 !RSPT3 STATE 2.3 Energy -190.058991782163 ********************************************************************************************************************************** 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 * 161.93 60.68 56.08 36.09 2.35 6.59 0.02 REAL TIME * 165.98 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 Triplet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 81 conf 149 CSFs N elec internal: 12418 conf 50036 CSFs N-1 el internal: 11270 conf 85246 CSFs N-2 el internal: 4038 conf 46731 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 -189.39219655 2 -189.41689645 1 -189.47117518 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.36D-04 Number of N-2 electron functions: 196 Number of N-1 electron functions: 85246 Number of internal configurations: 12534 Number of singly external configurations: 4520332 Number of doubly external configurations: 1122844 Total number of contracted configurations: 5655710 Total number of uncontracted configurations: 282857628 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.69D-01 FXMAX= 0.34D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64315702 Zeroth-order valence energy: -17.33131961 Zeroth-order total energy: -125.43850891 First-order energy: -63.95368765 Diagonal Coupling coefficients finished. Storage: 5020738 words, CPU-Time: 0.07 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1866920 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 1.06163710 -0.01849113 -189.41068769 -0.01849113 -0.57174446 0.62D-01 0.94D-01 2.21 2 1 3 1.16392403 -0.64029345 -190.03249000 -0.62180232 -0.00115243 0.58D-03 0.20D-03 4.09 3 1 3 1.16884113 -0.64361177 -190.03580832 -0.00331832 -0.00112955 0.16D-04 0.20D-05 5.97 4 1 3 1.16918201 -0.64374752 -190.03594408 -0.00013576 -0.00004077 0.14D-05 0.14D-06 7.85 5 1 3 1.16923428 -0.64376467 -190.03596122 -0.00001715 -0.00002595 0.77D-07 0.69D-08 9.72 6 1 3 1.16924262 -0.64376727 -190.03596383 -0.00000260 -0.00000167 0.12D-07 0.90D-09 11.59 7 1 3 1.16924560 -0.64376818 -190.03596473 -0.00000090 -0.00000114 0.78D-09 0.65D-10 13.45 8 1 3 1.16924619 -0.64376835 -190.03596491 -0.00000018 -0.00000009 0.14D-09 0.95D-11 15.31 Energies without level shift correction: 8 1 3 1.16924619 -0.59299449 -189.98519105 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01322139 0.00851097 Space S -0.15458645 0.06335600 Space P -0.42518665 0.09737922 ===================================== Analysis of CPU times by interactions ===================================== I S P I 11.9% S 16.4% 21.4% P 0.1% 45.1% 1.1% Initialization: 1.1% Other: 2.9% Total CPU: 15.3 seconds ===================================== gnormi= 1.00851097 gnorms= 0.06335600 gnormp= 0.09737922 gnorm= 1.16924619 ecorri= -0.01322139 ecorrs= -0.15458645 ecorrp= -0.42518665 ecorr= -0.64376835 Reference coefficients greater than 0.0500000 ============================================= 222220/22022/0 0.8717092 22222/022022/0 -0.4396070 222220/20022/2 -0.1136104 222220/02222/0 -0.0673003 22222/02/\22/0 -0.0646187 222220//\022/2 0.0593252 222220/20222/0 -0.0567786 222220/2/\22/0 0.0504064 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 0.00851097 -0.01322138 0.61506135 Singles 0.06335600 -0.15458637 -0.33564507 Pairs 0.09737922 -0.42518662 -0.92318463 Total 1.16924619 -0.59299437 -0.64376835 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.39219655 Nuclear energy 95.53596772 Kinetic energy 189.38568254 One electron energy -441.67533388 Two electron energy 156.10340126 Virial quotient -1.00343364 Correlation energy -0.64376835 !RSPT2 STATE 3.3 Energy -190.035964906053 Properties without orbital relaxation: !RSPT2 STATE 3.3 Dipole moment 0.00000000 0.00000000 1.75779527 Dipole moment /Debye 0.00000000 0.00000000 4.46757731 !RSPT expec <3.3|H|3.3> -189.943588508608 Correlation energy -0.64471297 !RSPT3 STATE 3.3 Energy -190.036909524919 ********************************************************************************************************************************** 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 * 223.14 61.21 60.68 56.08 36.09 2.35 6.59 0.02 REAL TIME * 228.15 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: 1 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -189.63266769 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.52D-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= 0.80D-01 FXMAX= 0.49D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64315702 Zeroth-order valence energy: -9.17544575 Zeroth-order total energy: -117.28263505 First-order energy: -72.35003264 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 1.04998358 -0.01499507 -189.64766277 -0.01499507 -0.61302951 0.50D-01 0.11D+00 0.72 2 1 1 1.16020973 -0.64331801 -190.27598570 -0.62832293 0.00506133 0.70D-03 0.61D-03 1.96 3 1 1 1.15370160 -0.64434804 -190.27701573 -0.00103003 -0.00200838 0.32D-04 0.11D-04 3.17 4 1 1 1.15417845 -0.64456803 -190.27723572 -0.00021999 0.00025514 0.13D-05 0.62D-06 4.40 5 1 1 1.15416155 -0.64456619 -190.27723388 0.00000184 -0.00006509 0.83D-07 0.27D-07 5.62 6 1 1 1.15416436 -0.64456721 -190.27723491 -0.00000103 0.00001196 0.48D-08 0.19D-08 6.83 7 1 1 1.15416492 -0.64456738 -190.27723507 -0.00000016 -0.00000300 0.33D-09 0.11D-09 8.05 8 1 1 1.15416483 -0.64456735 -190.27723505 0.00000003 0.00000065 0.22D-10 0.77D-11 9.27 Energies without level shift correction: 8 1 1 1.15416483 -0.59831790 -190.23098560 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00465106 0.00211312 Space S -0.12204472 0.04530898 Space P -0.47162213 0.10674273 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.6% S 18.3% 12.1% P 0.3% 57.8% 1.9% Initialization: 1.5% Other: 3.3% Total CPU: 9.3 seconds ===================================== gnormi= 1.00211312 gnorms= 0.04530898 gnormp= 0.10674273 gnorm= 1.15416483 ecorri= -0.00465106 ecorrs= -0.12204472 ecorrp= -0.47162213 ecorr= -0.64456735 Reference coefficients greater than 0.0500000 ============================================= 22222002202220 0.9467601 22222002/\2220 -0.1867751 22222002002222 -0.1697770 22222000222220 -0.1134163 2222200/2\2220 0.1112345 2222200/\22220 -0.0743346 2222200/\02222 0.0728442 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 0.00211312 -0.00465105 0.63454600 Singles 0.04530898 -0.12204462 -0.26295724 Pairs 0.10674273 -0.47162204 -1.01615612 Total 1.15416483 -0.59831772 -0.64456735 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.63266769 Nuclear energy 95.53596772 Kinetic energy 189.99236783 One electron energy -446.57296121 Two electron energy 160.75975845 Virial quotient -1.00149936 Correlation energy -0.64456735 !RSPT2 STATE 1.1 Energy -190.277235045395 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -1.83206119 Dipole moment /Debye 0.00000000 0.00000000 -4.65633007 !RSPT expec <1.1|H|1.1> -190.205839594302 Correlation energy -0.66153479 !RSPT3 STATE 1.1 Energy -190.294202480450 ********************************************************************************************************************************** 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 * 259.62 36.47 61.21 60.68 56.08 36.09 2.35 6.59 0.02 REAL TIME * 265.25 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 Triplet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 81 conf 149 CSFs N elec internal: 12418 conf 50036 CSFs N-1 el internal: 11270 conf 85246 CSFs N-2 el internal: 4038 conf 46731 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 -189.47117518 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-04 Number of N-2 electron functions: 195 Number of N-1 electron functions: 85246 Number of internal configurations: 12534 Number of singly external configurations: 4520332 Number of doubly external configurations: 1116770 Total number of contracted configurations: 5649636 Total number of uncontracted configurations: 282857628 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.90D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64315702 Zeroth-order valence energy: -9.21710305 Zeroth-order total energy: -117.32429235 First-order energy: -72.14688283 Diagonal Coupling coefficients finished. Storage: 5020683 words, CPU-Time: 0.07 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1866707 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 1.04242114 -0.01272634 -189.48390152 -0.01272634 -0.59493357 0.42D-01 0.12D+00 0.94 2 1 1 1.15649980 -0.63115237 -190.10232754 -0.61842602 0.00271801 0.30D-03 0.32D-03 2.77 3 1 1 1.15122448 -0.63112250 -190.10229767 0.00002987 -0.00098131 0.91D-05 0.30D-05 4.60 4 1 1 1.15153610 -0.63124016 -190.10241533 -0.00011766 0.00008052 0.23D-06 0.12D-06 6.42 5 1 1 1.15153023 -0.63123904 -190.10241421 0.00000112 -0.00001983 0.10D-07 0.32D-08 8.25 6 1 1 1.15153193 -0.63123957 -190.10241475 -0.00000054 0.00000254 0.41D-09 0.15D-09 10.07 7 1 1 1.15153209 -0.63123962 -190.10241479 -0.00000004 -0.00000059 0.20D-10 0.60D-11 11.88 Energies without level shift correction: 7 1 1 1.15153209 -0.58577999 -190.05695517 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00371413 0.00168890 Space S -0.10809851 0.04020672 Space P -0.47396735 0.10963646 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.7% S 17.9% 23.1% P 0.2% 48.1% 1.3% Initialization: 1.4% Other: 3.2% Total CPU: 11.9 seconds ===================================== gnormi= 1.00168890 gnorms= 0.04020672 gnormp= 0.10963646 gnorm= 1.15153209 ecorri= -0.00371413 ecorrs= -0.10809851 ecorrp= -0.47396735 ecorr= -0.63123962 Reference coefficients greater than 0.0500000 ============================================= 22222002/0222/ 0.9674471 2222200//\222/ -0.1574749 22222000/2222/ -0.1199196 2222200/\/222/ 0.0885701 222220002/222/ 0.0871214 222220020/222/ -0.0772066 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 0.00168890 -0.00371413 0.62323499 Singles 0.04020672 -0.10809856 -0.23297511 Pairs 0.10963646 -0.47396740 -1.02149950 Total 1.15153209 -0.58578009 -0.63123962 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.47117518 Nuclear energy 95.53596772 Kinetic energy 190.29548362 One electron energy -446.02155819 Two electron energy 160.38317568 Virial quotient -0.99898543 Correlation energy -0.63123962 !RSPT2 STATE 1.3 Energy -190.102414792269 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -1.13290767 Dipole moment /Debye 0.00000000 0.00000000 -2.87937548 !RSPT expec <1.3|H|1.3> -190.034116422014 Correlation energy -0.64824496 !RSPT3 STATE 1.3 Energy -190.119420134736 ********************************************************************************************************************************** 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 * 317.57 57.96 36.47 61.21 60.68 56.08 36.09 2.35 6.59 0.02 REAL TIME * 324.06 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 Triplet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 81 conf 149 CSFs N elec internal: 12418 conf 50036 CSFs N-1 el internal: 11270 conf 85246 CSFs N-2 el internal: 4038 conf 46731 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 -189.41689645 1 -189.47117518 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.24D-04 Number of N-2 electron functions: 196 Number of N-1 electron functions: 85246 Number of internal configurations: 12534 Number of singly external configurations: 4520332 Number of doubly external configurations: 1122844 Total number of contracted configurations: 5655710 Total number of uncontracted configurations: 282857628 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.64D-01 FXMAX= 0.25D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64315702 Zeroth-order valence energy: -12.50131017 Zeroth-order total energy: -120.60849947 First-order energy: -68.80839698 Diagonal Coupling coefficients finished. Storage: 5020738 words, CPU-Time: 0.07 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1866920 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 1.05318349 -0.01595505 -189.43285149 -0.01595505 -0.56223857 0.53D-01 0.93D-01 1.74 2 1 2 1.15371104 -0.62671205 -190.04360849 -0.61075700 -0.00190587 0.34D-03 0.18D-03 3.62 3 1 2 1.15787413 -0.62950074 -190.04639719 -0.00278870 -0.00095474 0.71D-05 0.13D-05 5.48 4 1 2 1.15813829 -0.62960168 -190.04649812 -0.00010093 -0.00005188 0.15D-06 0.54D-07 7.35 5 1 2 1.15816426 -0.62961000 -190.04650645 -0.00000833 -0.00001649 0.56D-08 0.12D-08 9.21 6 1 2 1.15816820 -0.62961120 -190.04650765 -0.00000120 -0.00000152 0.18D-09 0.57D-10 11.07 7 1 2 1.15816888 -0.62961141 -190.04650785 -0.00000020 -0.00000041 0.80D-11 0.17D-11 12.92 8 1 2 1.15816900 -0.62961144 -190.04650789 -0.00000003 -0.00000005 0.30D-12 0.94D-13 14.78 Energies without level shift correction: 8 1 2 1.15816900 -0.58216074 -189.99905719 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01196309 0.00692991 Space S -0.14742025 0.05540063 Space P -0.42277740 0.09583846 ===================================== Analysis of CPU times by interactions ===================================== I S P I 9.2% S 17.1% 22.2% P 0.1% 46.2% 1.2% Initialization: 1.2% Other: 2.9% Total CPU: 14.8 seconds ===================================== gnormi= 1.00692991 gnorms= 0.05540063 gnormp= 0.09583846 gnorm= 1.15816900 ecorri= -0.01196309 ecorrs= -0.14742025 ecorrp= -0.42277740 ecorr= -0.62961144 Reference coefficients greater than 0.0500000 ============================================= 22222/022022/0 0.8712730 222220/22022/0 0.4424006 22222/020022/2 -0.1105393 22222/02/\22/0 0.0658544 22222/002222/0 -0.0651473 222220/20022/2 -0.0626634 22222/0/\022/2 0.0585092 22222/020222/0 -0.0574697 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 0.00692991 -0.01196309 0.60373506 Singles 0.05540063 -0.14742024 -0.31887232 Pairs 0.09583846 -0.42277739 -0.91447418 Total 1.15816900 -0.58216072 -0.62961144 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.41689645 Nuclear energy 95.53596772 Kinetic energy 189.30044870 One electron energy -441.83717835 Two electron energy 156.25470274 Virial quotient -1.00394114 Correlation energy -0.62961144 !RSPT2 STATE 2.3 Energy -190.046507887790 Properties without orbital relaxation: !RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 -0.38611343 Dipole moment /Debye 0.00000000 0.00000000 -0.98133817 !RSPT expec <2.3|H|2.3> -189.970436824410 Correlation energy -0.64109331 !RSPT3 STATE 2.3 Energy -190.057989757083 ********************************************************************************************************************************** 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 * 378.34 60.77 57.96 36.47 61.21 60.68 56.08 36.09 2.35 6.59 0.02 REAL TIME * 385.80 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: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 3 Triplet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 297 Reference space: 81 conf 149 CSFs N elec internal: 12418 conf 50036 CSFs N-1 el internal: 11270 conf 85246 CSFs N-2 el internal: 4038 conf 46731 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 -189.39219655 2 -189.41689645 1 -189.47117518 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.36D-04 Number of N-2 electron functions: 196 Number of N-1 electron functions: 85246 Number of internal configurations: 12534 Number of singly external configurations: 4520332 Number of doubly external configurations: 1122844 Total number of contracted configurations: 5655710 Total number of uncontracted configurations: 282857628 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.69D-01 FXMAX= 0.34D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 95.53596772 Core energy: -203.64315702 Zeroth-order valence energy: -12.66132793 Zeroth-order total energy: -120.76851723 First-order energy: -68.62367932 Diagonal Coupling coefficients finished. Storage: 5020738 words, CPU-Time: 0.07 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1866920 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 1.05446297 -0.01633889 -189.40853544 -0.01633889 -0.56300170 0.54D-01 0.92D-01 2.20 2 1 3 1.15403940 -0.62791278 -190.02010933 -0.61157389 -0.00137920 0.37D-03 0.19D-03 4.09 3 1 3 1.15851231 -0.63087878 -190.02307533 -0.00296600 -0.00097673 0.81D-05 0.14D-05 5.96 4 1 3 1.15881103 -0.63099179 -190.02318834 -0.00011301 -0.00004503 0.21D-06 0.65D-07 7.83 5 1 3 1.15884142 -0.63100154 -190.02319810 -0.00000976 -0.00001768 0.91D-08 0.16D-08 9.69 6 1 3 1.15884584 -0.63100290 -190.02319945 -0.00000135 -0.00000145 0.37D-09 0.11D-09 11.57 7 1 3 1.15884674 -0.63100316 -190.02319972 -0.00000027 -0.00000048 0.21D-10 0.36D-11 13.43 8 1 3 1.15884689 -0.63100321 -190.02319976 -0.00000004 -0.00000005 0.11D-11 0.30D-12 15.29 Energies without level shift correction: 8 1 3 1.15884689 -0.58334914 -189.97554569 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01222638 0.00704701 Space S -0.14842910 0.05624210 Space P -0.42269366 0.09555779 ===================================== Analysis of CPU times by interactions ===================================== I S P I 12.0% S 16.3% 21.5% P 0.1% 45.1% 1.2% Initialization: 1.0% Other: 2.8% Total CPU: 15.3 seconds ===================================== gnormi= 1.00704701 gnorms= 0.05624210 gnormp= 0.09555779 gnorm= 1.15884689 ecorri= -0.01222638 ecorrs= -0.14842910 ecorrp= -0.42269366 ecorr= -0.63100321 Reference coefficients greater than 0.0500000 ============================================= 222220/22022/0 0.8717092 22222/022022/0 -0.4396070 222220/20022/2 -0.1136104 222220/02222/0 -0.0673003 22222/02/\22/0 -0.0646187 222220//\022/2 0.0593252 222220/20222/0 -0.0567786 222220/2/\22/0 0.0504064 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 0.00704701 -0.01222638 0.60455286 Singles 0.05624210 -0.14842908 -0.32110867 Pairs 0.09555779 -0.42269365 -0.91444740 Total 1.15884689 -0.58334911 -0.63100321 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -189.39219655 Nuclear energy 95.53596772 Kinetic energy 189.33165430 One electron energy -441.59074211 Two electron energy 156.03157463 Virial quotient -1.00365256 Correlation energy -0.63100321 !RSPT2 STATE 3.3 Energy -190.023199762542 Properties without orbital relaxation: !RSPT2 STATE 3.3 Dipole moment 0.00000000 0.00000000 1.77586997 Dipole moment /Debye 0.00000000 0.00000000 4.51351559 !RSPT expec <3.3|H|3.3> -189.947254945638 Correlation energy -0.64322770 !RSPT3 STATE 3.3 Energy -190.035424254850 ********************************************************************************************************************************** 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 * 439.52 61.18 60.77 57.96 36.47 61.21 60.68 56.08 36.09 2.35 6.59 REAL TIME * 447.94 SEC DISK USED * 1.57 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -190.035424254850 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 -190.03542425 -190.05798976 -190.11942013 -190.29420248 -190.03690952 -190.05899178 -190.12191546 -190.29598757 ********************************************************************************************************************************** Molpro calculation terminated