Working directory : /state/partition1/1195235/molpro.n0wKb4q6NS/ Global scratch directory : /state/partition1/1195235/molpro.n0wKb4q6NS/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195235/molpro.n0wKb4q6NS/ id : irsamc Nodes nprocs compute-14-3.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 ***,thiophene, CASPT3(6,6)/aug-cc-pVTZ 1A1,2A2 calculation memory,2000,m file,2,thiophene_sa2cas6_avtz_a2.wfu GEOMTYP=xyz BOHR GEOMETRY={ 9 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 2.33342542 -0.09858421 C 0.00000000 -2.33342542 -0.09858421 C 0.00000000 1.34371718 -2.48297725 C 0.00000000 -1.34371718 -2.48297725 S 0.00000000 0.00000000 2.17250692 H 0.00000000 4.29028016 0.44577296 H 0.00000000 -4.29028016 0.44577296 H 0.00000000 2.48760051 -4.16768392 H 0.00000000 -2.48760051 -4.16768392} BASIS=AVTZ INT {MULTI occ,11,4,8,2 closed,11,1,7,0 wf,44,1,0 wf,44,4,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,44,1,0} {RS3,shift=0.3 wf,44,4,0} {RS3,shift=0.3,ipea=0.25 wf,44,1,0} {RS3,shift=0.3,ipea=0.25 wf,44,4,0} 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 * thiophene, CASPT3(6,6)/aug-cc-pVTZ 1A1,2A2 calculation 64 bit serial version DATE: 13-Jan-22 TIME: 22:15:43 ********************************************************************************************************************************** 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 thiophene_sa2cas6_avtz_a2.wfu assigned. Implementation=df Size= 20.11 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 = 44.00000000 _PROGRAM = MULTI _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(1:2) = -0.24777620 -2.14013045 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.28288442 _HOMO = 1.40000000 _EHOMO = -0.32520569 _LUMO = 4.20000000 _ELUMO = 0.12596422 _ENERGY(1:2) = -551.42774449 -551.20527463 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 202.70065094 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 11-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/THIOPHENE/molpro.xml _PGROUP = C2v _TIME = 16:56:30 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = 1.92507417 1.92507417 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -3.66244872 -3.66244872 _TRDMX = -0.00000000 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.11 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.01 REAL TIME * 0.18 SEC DISK USED * 31.60 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 S S aug-cc-pVTZ selected for orbital group 2 Library entry S P aug-cc-pVTZ selected for orbital group 2 Library entry S D aug-cc-pVTZ selected for orbital group 2 Library entry S 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 2.333425420 -0.098584210 2 C 6.00 0.000000000 -2.333425420 -0.098584210 3 C 6.00 0.000000000 1.343717180 -2.482977250 4 C 6.00 0.000000000 -1.343717180 -2.482977250 5 S 16.00 0.000000000 0.000000000 2.172506920 6 H 1.00 0.000000000 4.290280160 0.445772960 7 H 1.00 0.000000000 -4.290280160 0.445772960 8 H 1.00 0.000000000 2.487600510 -4.167683920 9 H 1.00 0.000000000 -2.487600510 -4.167683920 Bond lengths in Bohr (Angstrom) 1-3 2.581637575 1-5 3.256183212 1-6 2.031158586 2-4 2.581637575 2-5 3.256183212 ( 1.366143772) ( 1.723097950) ( 1.074842836) ( 1.366143772) ( 1.723097950) 2-7 2.031158586 3-4 2.687434360 3-8 2.036346149 4-9 2.036346149 ( 1.074842836) ( 1.422129019) ( 1.077587975) ( 1.077587975) Bond angles 1-3-4 112.54224489 1-3-8 123.28200697 1-5-2 91.55120458 2-4-3 112.54224489 2-4-9 123.28200697 3-1-5 111.68215282 3-1-6 128.08772995 3-4-9 124.17574813 4-2-5 111.68215282 4-2-7 128.08772995 4-3-8 124.17574813 5-1-6 120.23011723 5-2-7 120.23011723 NUCLEAR CHARGE: 44 NUMBER OF PRIMITIVE AOS: 460 NUMBER OF SYMMETRY AOS: 407 NUMBER OF CONTRACTIONS: 326 ( 113A1 + 58B1 + 104B2 + 51A2 ) NUMBER OF INNER CORE ORBITALS: 1 ( 1A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 8 ( 4A1 + 1B1 + 3B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 24 ( 10A1 + 3B1 + 9B2 + 2A2 ) NUCLEAR REPULSION ENERGY 202.70065094 Eigenvalues of metric 1 0.148E-04 0.207E-04 0.299E-04 0.489E-04 0.679E-04 0.145E-03 0.341E-03 0.362E-03 2 0.838E-03 0.213E-02 0.357E-02 0.412E-02 0.562E-02 0.775E-02 0.116E-01 0.134E-01 3 0.463E-05 0.563E-05 0.107E-04 0.109E-04 0.205E-04 0.591E-04 0.887E-04 0.958E-04 4 0.348E-03 0.124E-02 0.224E-02 0.262E-02 0.317E-02 0.438E-02 0.601E-02 0.698E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2137.260 MB (compressed) written to integral file ( 61.4%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 363026605. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 31999177 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 435425678. AND WROTE 359884100. INTEGRALS IN 1034 RECORDS. CPU TIME: 6.74 SEC, REAL TIME: 9.11 SEC SORT2 READ 359884100. AND WROTE 363026605. INTEGRALS IN 8153 RECORDS. CPU TIME: 4.08 SEC, REAL TIME: 5.44 SEC FILE SIZES: FILE 1: 2169.7 MBYTE, FILE 4: 4336.9 MBYTE, TOTAL: 6506.7 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1805.70 500 700 610 900 950 970 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 9 20.11 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 31.24 31.11 0.01 REAL TIME * 37.02 SEC DISK USED * 6.08 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: 19 ( 11 1 7 0 ) Number of active orbitals: 6 ( 0 3 1 2 ) Number of external orbitals: 301 ( 102 54 96 49 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 56 (104 determinants, 400 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=4 Number of states: 1 Number of CSFs: 39 (104 determinants, 400 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.50000 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 2214 ( 10 closed/active, 1848 closed/virtual, 0 active/active, 356 active/virtual ) Total number of variables: 2422 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 7 6 0 -551.31650956 -551.31650956 -0.00000000 0.00000004 0.00000000 0.00000000 0.16E-06 4.67 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.68E-10) Final energy: -551.31650956 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 1.00003 2.1 2.00000 0.00000 1 1 s 0.98698 3.1 2.00000 0.00000 3 1 s 0.98733 4.1 2.00000 0.00000 5 2 s 0.99874 5.1 2.00000 0.00000 5 1 pz 0.99812 6.1 2.00000 0.00000 1 2 s 0.53322 3 2 s 0.55591 5 3 s 0.40347 7.1 2.00000 0.00000 1 1 pz 0.27569 3 2 s -0.63250 5 3 s 0.63192 8 1 s -0.25300 8.1 2.00000 0.00000 1 2 s 0.54587 1 1 py 0.28809 3 1 pz 0.29418 3 1 py 0.35363 5 3 s -0.43367 6 1 s 0.50344 9.1 2.00000 0.00000 1 1 py -0.38071 3 1 pz 0.52368 6 1 s -0.37720 8 1 s -0.55080 8 3 s 0.25189 10.1 2.00000 0.00000 1 1 pz -0.36988 1 1 py -0.29399 3 1 py 0.77928 6 1 s -0.46012 8 1 s 0.37398 11.1 2.00000 0.00000 1 1 pz -0.37485 3 1 pz 0.31251 5 3 s 0.29177 5 2 pz 0.74728 8 1 s -0.28698 1.2 2.00000 0.00000 5 1 px 0.99848 2.2 1.00000 0.00000 1 1 px 0.48247 3 1 px 0.50424 5 2 px 0.41603 3.2 1.00000 0.00000 3 1 px -0.51174 5 2 px 0.80219 4.2 1.00000 0.00000 1 1 px 0.93744 3 1 px -0.58268 5 2 px -0.47193 1.3 2.00000 0.00000 1 1 s 0.99147 2.3 2.00000 0.00000 3 1 s 0.99093 3.3 2.00000 0.00000 5 1 py 0.99626 4.3 2.00000 0.00000 1 2 s 0.73859 3 2 s 0.49180 6 1 s 0.29741 5.3 2.00000 0.00000 1 2 s 0.33385 1 1 pz 0.39055 3 2 s -0.53123 5 2 py 0.30082 6 1 s 0.37259 8 1 s -0.49811 8 3 s 0.31516 6.3 2.00000 0.00000 1 1 py -0.52372 1 1 pz -0.34097 3 1 pz 0.56846 6 1 s -0.52374 8 1 s -0.51506 8 3 s 0.34165 7.3 2.00000 0.00000 1 5 s -0.43425 1 1 py -0.44301 1 1 pz 0.40257 3 5 s 0.60799 3 1 pz -0.31090 5 2 py 0.59083 6 1 s -0.42290 8 1 s 0.38315 8.3 1.00000 0.00000 1 2 s -0.35825 1 4 s -0.26892 1 1 pz -0.35024 1 3 pz -0.37137 1 4 pz -1.14975 3 4 s -0.61390 3 3 pz -0.43295 3 4 py -0.94820 3 4 pz -0.70827 3 3 d1- 0.40548 5 2 py 0.43079 5 4 py 0.52595 5 5 py 1.35007 6 4 s 0.64576 8 3 s 0.56787 1.4 1.00000 0.00000 1 1 px 0.72012 3 1 px 0.48690 2.4 1.00000 0.00000 1 1 px -0.69616 3 1 px 1.01862 CI Coefficients of symmetry 1 ============================= 220 0 20 0.96082041 222 0 00 -0.15745199 b2a 0 ab -0.07492944 a2b 0 ba -0.07492944 220 0 02 -0.06614131 2ba 0 ab 0.06082429 2ab 0 ba 0.06082429 a2a 0 bb 0.05792590 b2b 0 aa 0.05792590 202 0 20 -0.05378460 020 0 22 -0.05097309 Energy: -551.42774449 CI Coefficients of symmetry 4 ============================= 2b0 a 20 -0.66524581 2a0 b 20 0.66524581 2b2 a 00 0.09791533 2a2 b 00 -0.09791533 aba b 20 0.08456453 bab a 20 0.08456453 2a0 a bb 0.07309947 2b0 b aa 0.07309947 2a0 b 02 -0.06128978 2b0 a 02 0.06128978 bba a ab -0.06062185 aab b ba 0.06062185 2b0 a ab -0.05691578 2a0 b ba -0.05691578 Energy: -551.20527463 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -551.427744490565 Nuclear energy 202.70065094 Kinetic energy 551.60947334 One electron energy -1159.80357998 Two electron energy 405.67518455 Virial ratio 1.99967055 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.24777611 Dipole moment /Debye 0.00000000 0.00000000 -0.62974281 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -551.205274630187 Nuclear energy 202.70065094 Kinetic energy 551.03778202 One electron energy -1156.20648588 Two electron energy 402.30056030 Virial ratio 2.00030396 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -2.14013015 Dipole moment /Debye 0.00000000 0.00000000 -5.43931199 State-averaged charge density matrix saved on record 2141.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1|DMZ|1.1> -0.247776113197 au = -0.629742813779 Debye !MCSCF expec <1.4|DMZ|1.4> -2.140130149421 au = -5.439311985165 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -92.01782 5 1 s 1.00003 2.1 2.00000 -11.25802 1 1 s 0.98698 3.1 2.00000 -11.25362 3 1 s 0.98733 4.1 2.00000 -9.01398 5 2 s 0.99874 5.1 2.00000 -6.69382 5 1 pz 0.99812 6.1 2.00000 -1.18678 1 2 s 0.53322 3 2 s 0.55591 5 3 s 0.40347 7.1 2.00000 -0.99983 1 1 pz 0.27569 3 2 s -0.63250 5 3 s 0.63192 8 1 s -0.25300 8.1 2.00000 -0.77987 1 2 s 0.54587 1 1 py 0.28809 3 1 pz 0.29418 3 1 py 0.35363 5 3 s -0.43367 6 1 s 0.50344 9.1 2.00000 -0.71293 1 1 py -0.38071 3 1 pz 0.52368 6 1 s -0.37720 8 1 s -0.55080 8 3 s 0.25189 10.1 2.00000 -0.56717 1 1 pz -0.36988 1 1 py -0.29399 3 1 py 0.77928 6 1 s -0.46012 8 1 s 0.37398 11.1 2.00000 -0.48878 1 1 pz -0.37485 3 1 pz 0.31251 5 3 s 0.29177 5 2 pz 0.74728 8 1 s -0.28698 1.2 2.00000 -6.69433 5 1 px 0.99848 2.2 1.94630 -0.51922 1 1 px 0.47969 3 1 px 0.47618 5 2 px 0.45879 3.2 1.49161 -0.29629 3 1 px -0.54642 5 2 px 0.77180 4.2 0.09788 0.15274 1 1 px 0.93836 3 1 px -0.57474 5 2 px -0.48285 1.3 2.00000 -11.25804 1 1 s 0.99147 2.3 2.00000 -11.25263 3 1 s 0.99093 3.3 2.00000 -6.69407 5 1 py 0.99626 4.3 2.00000 -0.99614 1 2 s 0.73859 3 2 s 0.49180 6 1 s 0.29741 5.3 2.00000 -0.76404 1 2 s 0.33385 1 1 pz 0.39055 3 2 s -0.53123 5 2 py 0.30082 6 1 s 0.37259 8 1 s -0.49811 8 3 s 0.31516 6.3 2.00000 -0.58841 1 1 py -0.52372 1 1 pz -0.34097 3 1 pz 0.56846 6 1 s -0.52374 8 1 s -0.51506 8 3 s 0.34165 7.3 2.00000 -0.54111 1 5 s -0.43425 1 1 py -0.44301 1 1 pz 0.40257 3 5 s 0.60799 3 1 pz -0.31090 5 2 py 0.59083 6 1 s -0.42290 8 1 s 0.38315 8.3 0.50015 0.07916 1 2 s -0.35825 1 4 s -0.26892 1 1 pz -0.35024 1 3 pz -0.37137 1 4 pz -1.14975 3 4 s -0.61390 3 3 pz -0.43295 3 4 py -0.94820 3 4 pz -0.70827 3 3 d1- 0.40548 5 2 py 0.43079 5 4 py 0.52595 5 5 py 1.35007 6 4 s 0.64576 8 3 s 0.56787 1.4 1.89496 -0.32808 1 1 px 0.72741 3 1 px 0.47613 2.4 0.06911 0.26191 1 1 px -0.68853 3 1 px 1.02370 Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 220 0 20 0.96061770 222 0 00 -0.15745199 b2a 0 ab -0.07161333 a2b 0 ba -0.07161333 220 0 02 -0.06637332 2ab 0 ba 0.06468750 2ba 0 ab 0.06468750 a2a 0 bb 0.05690763 b2b 0 aa 0.05690763 202 0 20 -0.05476318 200 0 22 -0.05033795 Energy: -551.42774449 CI Coefficients of symmetry 4 ============================= 2a0 b 20 0.66228803 2b0 a 20 -0.66228803 2b2 a 00 0.09629553 2a2 b 00 -0.09629553 aba b 20 0.08468495 bab a 20 0.08468495 2b0 b aa 0.07442990 2a0 a bb 0.07442990 2a0 b ba -0.06673014 2b0 a ab -0.06673014 b20 a 20 -0.06493848 a20 b 20 0.06493848 2a0 b 02 -0.06119282 2b0 a 02 0.06119282 bba a ab -0.06045970 aab b ba 0.06045970 Energy: -551.20527463 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1908.40 500 700 610 900 950 970 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 9 20.12 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 39.55 8.31 31.11 0.01 REAL TIME * 46.17 SEC DISK USED * 6.08 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: 44 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 50 conf 56 CSFs N elec internal: 6351 conf 12775 CSFs N-1 el internal: 7366 conf 22860 CSFs N-2 el internal: 3900 conf 16030 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 9 ( 5 1 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 0 3 1 2 ) Number of external orbitals: 301 ( 102 54 96 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 2.87 sec, npass= 1 Memory used: 4.06 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -551.42774449 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.23D-03 Number of N-2 electron functions: 256 Number of N-1 electron functions: 22860 Number of internal configurations: 3592 Number of singly external configurations: 1555780 Number of doubly external configurations: 2942313 Total number of contracted configurations: 4501685 Total number of uncontracted configurations: 194882403 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.12D-01 FXMAX= 0.98D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23894860 Zeroth-order valence energy: -16.85787004 Zeroth-order total energy: -457.39616769 First-order energy: -94.03157680 Diagonal Coupling coefficients finished. Storage: 2216770 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 408523 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 1.05964233 -0.01789270 -551.44563719 -0.01789270 -0.70721666 0.60D-01 0.16D+00 4.62 2 1 1 1.21954356 -0.77197040 -552.19971489 -0.75407770 0.00243808 0.22D-03 0.28D-03 6.28 3 1 1 1.21579831 -0.77193012 -552.19967461 0.00004028 -0.00067130 0.26D-05 0.11D-05 7.95 4 1 1 1.21601355 -0.77200163 -552.19974612 -0.00007151 0.00002575 0.14D-07 0.18D-07 9.61 5 1 1 1.21601049 -0.77200074 -552.19974523 0.00000088 -0.00000487 0.28D-09 0.12D-09 11.28 6 1 1 1.21601141 -0.77200103 -552.19974552 -0.00000029 0.00000026 0.22D-11 0.28D-11 12.95 Energies without level shift correction: 6 1 1 1.21601141 -0.70719761 -552.13494210 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00899948 0.00517134 Space S -0.13243960 0.05716784 Space P -0.56575853 0.15367223 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.2% S 7.3% 3.9% P 0.2% 49.0% 2.9% Initialization: 32.4% Other: 2.2% Total CPU: 12.9 seconds ===================================== gnormi= 1.00517134 gnorms= 0.05716784 gnormp= 0.15367223 gnorm= 1.21601141 ecorri= -0.00899948 ecorrs= -0.13243960 ecorrp= -0.56575853 ecorr= -0.77200103 Reference coefficients greater than 0.0500000 ============================================= 2222222202222020 0.9606177 2222222222222000 -0.1574523 2222222/\22220/\ -0.1100765 222222/2/22220\\ 0.0985667 222222/2\22220/\ 0.0863192 2222222202222002 -0.0663734 222222/\02222022 -0.0607711 2222222022222020 -0.0547633 2222222002222022 -0.0503378 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 0.00517134 -0.00899948 0.75235269 Singles 0.05716784 -0.13243958 -0.28915115 Pairs 0.15367223 -0.56575849 -1.23520257 Total 1.21601141 -0.70719755 -0.77200103 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.42774449 Nuclear energy 202.70065094 Kinetic energy 551.81469846 One electron energy -1158.95967119 Two electron energy 404.05927472 Virial quotient -1.00069778 Correlation energy -0.77200103 !RSPT2 STATE 1.1 Energy -552.199745523943 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.31189703 Dipole moment /Debye 0.00000000 0.00000000 -0.79271124 !RSPT expec <1.1|H|1.1> -552.082190427751 Correlation energy -0.79581370 !RSPT3 STATE 1.1 Energy -552.223558186581 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1908.40 500 700 610 900 950 970 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 9 20.12 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 86.62 47.07 8.31 31.11 0.01 REAL TIME * 94.80 SEC DISK USED * 6.08 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: 4 Singlet Number of electrons: 44 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 27 conf 39 CSFs N elec internal: 5526 conf 11500 CSFs N-1 el internal: 5496 conf 20040 CSFs N-2 el internal: 2280 conf 15365 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 9 ( 5 1 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 0 3 1 2 ) Number of external orbitals: 301 ( 102 54 96 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -551.20527463 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.39D-03 Number of N-2 electron functions: 255 Number of N-1 electron functions: 20040 Number of internal configurations: 2839 Number of singly external configurations: 1330762 Number of doubly external configurations: 2929694 Total number of contracted configurations: 4263295 Total number of uncontracted configurations: 186820147 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.12D-01 FXMAX= 0.98D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23894860 Zeroth-order valence energy: -17.74454881 Zeroth-order total energy: -458.28284647 First-order energy: -92.92242816 Diagonal Coupling coefficients finished. Storage: 1849729 words, CPU-Time: 0.03 seconds. Energy denominators for pairs finished in 0 passes. Storage: 391939 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 1.06493976 -0.01948193 -551.22475656 -0.01948193 -0.69704275 0.65D-01 0.16D+00 0.53 2 1 1 1.22389021 -0.77316466 -551.97843929 -0.75368273 -0.00047443 0.11D-03 0.19D-03 1.95 3 1 1 1.22687944 -0.77479084 -551.98006547 -0.00162618 -0.00047714 0.25D-05 0.50D-06 3.39 4 1 1 1.22703340 -0.77484195 -551.98011658 -0.00005111 -0.00000868 0.16D-07 0.23D-07 4.82 5 1 1 1.22704398 -0.77484519 -551.98011982 -0.00000324 -0.00000369 0.93D-09 0.19D-09 6.24 6 1 1 1.22704520 -0.77484555 -551.98012018 -0.00000036 -0.00000016 0.15D-10 0.15D-10 7.66 7 1 1 1.22704540 -0.77484561 -551.98012024 -0.00000006 -0.00000005 0.96D-12 0.21D-12 9.08 Energies without level shift correction: 7 1 1 1.22704540 -0.70673199 -551.91200662 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00579901 0.00348496 Space S -0.13748030 0.06559639 Space P -0.56345267 0.15796406 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.6% S 10.0% 6.1% P 0.3% 70.4% 5.5% Initialization: 1.9% Other: 3.2% Total CPU: 9.1 seconds ===================================== gnormi= 1.00348496 gnorms= 0.06559639 gnormp= 0.15796406 gnorm= 1.22704540 ecorri= -0.00579901 ecorrs= -0.13748030 ecorrp= -0.56345267 ecorr= -0.77484561 Reference coefficients greater than 0.0500000 ============================================= 2222222/02222\20 0.9366167 2222222/22222\00 -0.1361828 2222222/02222/\\ 0.1289155 222222/\/2222\20 0.1276282 222222///2222\\\ -0.0940886 222222/202222\20 0.0918379 2222222/02222\02 -0.0865396 222222//\2222\/\ -0.0849549 222222//\2222\20 -0.0722972 222222/202222\/\ -0.0711778 22222222/2222\00 0.0651034 2222220/22222\20 -0.0605031 2222222/02222\/\ 0.0590303 22222220/2222\/\ -0.0572638 2222220/02222\22 -0.0508657 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00348496 -0.00579901 0.76212977 Singles 0.06559639 -0.13748030 -0.30146084 Pairs 0.15796406 -0.56345266 -1.23551455 Total 1.22704540 -0.70673197 -0.77484561 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.20527463 Nuclear energy 202.70065094 Kinetic energy 551.63428973 One electron energy -1156.30744116 Two electron energy 401.62666998 Virial quotient -1.00062692 Correlation energy -0.77484561 !RSPT2 STATE 1.4 Energy -551.980120239732 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -2.08460743 Dipole moment /Debye 0.00000000 0.00000000 -5.29819656 !RSPT expec <1.4|H|1.4> -551.849031545858 Correlation energy -0.78991897 !RSPT3 STATE 1.4 Energy -551.995193603842 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1908.40 500 700 610 900 950 970 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 9 20.12 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 126.52 39.90 47.07 8.31 31.11 0.01 REAL TIME * 135.95 SEC DISK USED * 6.08 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: 44 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 50 conf 56 CSFs N elec internal: 6351 conf 12775 CSFs N-1 el internal: 7366 conf 22860 CSFs N-2 el internal: 3900 conf 16030 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 9 ( 5 1 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 0 3 1 2 ) Number of external orbitals: 301 ( 102 54 96 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -551.42774449 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.23D-03 Number of N-2 electron functions: 256 Number of N-1 electron functions: 22860 Number of internal configurations: 3592 Number of singly external configurations: 1555780 Number of doubly external configurations: 2942313 Total number of contracted configurations: 4501685 Total number of uncontracted configurations: 194882403 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.12D-01 FXMAX= 0.98D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23894860 Zeroth-order valence energy: -10.43243155 Zeroth-order total energy: -450.97072920 First-order energy: -100.45701529 Diagonal Coupling coefficients finished. Storage: 2216770 words, CPU-Time: 0.04 seconds. Energy denominators for pairs finished in 0 passes. Storage: 408523 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 1.05677009 -0.01703103 -551.44477552 -0.01703103 -0.70369899 0.57D-01 0.16D+00 0.62 2 1 1 1.21599649 -0.76751586 -552.19526035 -0.75048483 0.00229624 0.18D-03 0.26D-03 2.29 3 1 1 1.21230325 -0.76743126 -552.19517575 0.00008460 -0.00063468 0.22D-05 0.96D-06 3.95 4 1 1 1.21250417 -0.76749780 -552.19524230 -0.00006655 0.00002336 0.11D-07 0.16D-07 5.61 5 1 1 1.21250141 -0.76749701 -552.19524150 0.00000080 -0.00000442 0.22D-09 0.10D-09 7.28 6 1 1 1.21250223 -0.76749727 -552.19524176 -0.00000026 0.00000022 0.17D-11 0.22D-11 8.93 Energies without level shift correction: 6 1 1 1.21250223 -0.70374660 -552.13149109 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00881072 0.00492349 Space S -0.13008629 0.05462431 Space P -0.56484958 0.15295442 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.2% S 10.5% 5.6% P 0.4% 70.9% 4.1% Initialization: 2.1% Other: 3.0% Total CPU: 8.9 seconds ===================================== gnormi= 1.00492349 gnorms= 0.05462431 gnormp= 0.15295442 gnorm= 1.21250223 ecorri= -0.00881072 ecorrs= -0.13008629 ecorrp= -0.56484958 ecorr= -0.76749727 Reference coefficients greater than 0.0500000 ============================================= 2222222202222020 0.9606177 2222222222222000 -0.1574523 2222222/\22220/\ -0.1100765 222222/2/22220\\ 0.0985667 222222/2\22220/\ 0.0863192 2222222202222002 -0.0663734 222222/\02222022 -0.0607711 2222222022222020 -0.0547633 2222222002222022 -0.0503378 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 0.00492349 -0.00881072 0.74827949 Singles 0.05462431 -0.13008628 -0.28374096 Pairs 0.15295442 -0.56484955 -1.23203579 Total 1.21250223 -0.70374654 -0.76749727 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.42774449 Nuclear energy 202.70065094 Kinetic energy 551.83888293 One electron energy -1159.03921932 Two electron energy 404.14332662 Virial quotient -1.00064577 Correlation energy -0.76749727 !RSPT2 STATE 1.1 Energy -552.195241756195 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.29688944 Dipole moment /Debye 0.00000000 0.00000000 -0.75456825 !RSPT expec <1.1|H|1.1> -552.083906570284 Correlation energy -0.79559796 !RSPT3 STATE 1.1 Energy -552.223342449209 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1908.40 500 700 610 900 950 970 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 9 20.12 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 169.52 42.99 39.90 47.07 8.31 31.11 0.01 REAL TIME * 180.13 SEC DISK USED * 6.08 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: 4 Singlet Number of electrons: 44 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 27 conf 39 CSFs N elec internal: 5526 conf 11500 CSFs N-1 el internal: 5496 conf 20040 CSFs N-2 el internal: 2280 conf 15365 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 9 ( 5 1 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 0 3 1 2 ) Number of external orbitals: 301 ( 102 54 96 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -551.20527463 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.39D-03 Number of N-2 electron functions: 255 Number of N-1 electron functions: 20040 Number of internal configurations: 2839 Number of singly external configurations: 1330762 Number of doubly external configurations: 2929694 Total number of contracted configurations: 4263295 Total number of uncontracted configurations: 186820147 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.12D-01 FXMAX= 0.98D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23894860 Zeroth-order valence energy: -11.58346769 Zeroth-order total energy: -452.12176534 First-order energy: -99.08350929 Diagonal Coupling coefficients finished. Storage: 1849729 words, CPU-Time: 0.03 seconds. Energy denominators for pairs finished in 0 passes. Storage: 391939 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 1.05578110 -0.01673433 -551.22200896 -0.01673433 -0.68477056 0.56D-01 0.15D+00 0.53 2 1 1 1.20990989 -0.75616567 -551.96144030 -0.73943134 -0.00037037 0.82D-04 0.16D-03 1.96 3 1 1 1.21262756 -0.75761799 -551.96289262 -0.00145232 -0.00041377 0.14D-05 0.34D-06 3.40 4 1 1 1.21275604 -0.75766011 -551.96293474 -0.00004212 -0.00000668 0.54D-08 0.94D-08 4.83 5 1 1 1.21276196 -0.75766192 -551.96293655 -0.00000182 -0.00000265 0.18D-09 0.50D-10 6.26 6 1 1 1.21276267 -0.75766213 -551.96293676 -0.00000020 -0.00000010 0.13D-11 0.19D-11 7.69 7 1 1 1.21276274 -0.75766214 -551.96293677 -0.00000002 -0.00000002 0.54D-13 0.16D-13 9.14 Energies without level shift correction: 7 1 1 1.21276274 -0.69383332 -551.89910795 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00531866 0.00283345 Space S -0.12976092 0.05624152 Space P -0.55875374 0.15368777 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.6% S 10.0% 6.0% P 0.3% 70.6% 5.6% Initialization: 1.9% Other: 3.1% Total CPU: 9.1 seconds ===================================== gnormi= 1.00283345 gnorms= 0.05624152 gnormp= 0.15368777 gnorm= 1.21276274 ecorri= -0.00531866 ecorrs= -0.12976092 ecorrp= -0.55875374 ecorr= -0.75766214 Reference coefficients greater than 0.0500000 ============================================= 2222222/02222\20 0.9366167 2222222/22222\00 -0.1361828 2222222/02222/\\ 0.1289155 222222/\/2222\20 0.1276282 222222///2222\\\ -0.0940886 222222/202222\20 0.0918379 2222222/02222\02 -0.0865396 222222//\2222\/\ -0.0849549 222222//\2222\20 -0.0722972 222222/202222\/\ -0.0711778 22222222/2222\00 0.0651034 2222220/22222\20 -0.0605031 2222222/02222\/\ 0.0590303 22222220/2222\/\ -0.0572638 2222220/02222\22 -0.0508657 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00283345 -0.00531866 0.74604624 Singles 0.05624152 -0.12976092 -0.28339642 Pairs 0.15368777 -0.55875373 -1.22031197 Total 1.21276274 -0.69383331 -0.75766214 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.20527463 Nuclear energy 202.70065094 Kinetic energy 551.60174228 One electron energy -1156.24483895 Two electron energy 401.58125124 Virial quotient -1.00065481 Correlation energy -0.75766214 !RSPT2 STATE 1.4 Energy -551.962936774985 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -2.09295449 Dipole moment /Debye 0.00000000 0.00000000 -5.31941127 !RSPT expec <1.4|H|1.4> -551.854316678969 Correlation energy -0.78713402 !RSPT3 STATE 1.4 Energy -551.992408645986 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1908.40 500 700 610 900 950 970 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 9 20.12 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 209.59 40.07 42.99 39.90 47.07 8.31 31.11 0.01 REAL TIME * 221.43 SEC DISK USED * 6.08 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -551.992408645986 RS3 RS3 RS3 RS3 MULTI -551.99240865 -552.22334245 -551.99519360 -552.22355819 -551.20527463 ********************************************************************************************************************************** Molpro calculation terminated