Working directory : /state/partition1/1195238/molpro.iqX9U9Gn27/ Global scratch directory : /state/partition1/1195238/molpro.iqX9U9Gn27/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195238/molpro.iqX9U9Gn27/ 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 and triplet 1B1 calculation memory,2000,m file,2,thiophene_sa2cas6_avtz_3b1.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,44,2,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,44,1,0} {RS3,shift=0.3 wf,44,2,2} {RS3,shift=0.3,ipea=0.25 wf,44,1,0} {RS3,shift=0.3,ipea=0.25 wf,44,2,2} 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 and triplet 1B1 calculation 64 bit serial version DATE: 13-Jan-22 TIME: 22:31:41 ********************************************************************************************************************************** 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_3b1.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) = -0.14868556 -2.49974206 _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) = -551.42603204 -551.21058890 _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) = 2.03532017 2.03532017 _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 * 0.19 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: 6.72 SEC, REAL TIME: 9.15 SEC SORT2 READ 359884100. AND WROTE 363026605. INTEGRALS IN 8153 RECORDS. CPU TIME: 4.11 SEC, REAL TIME: 5.49 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 * 31.30 31.18 0.01 REAL TIME * 37.21 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=Triplet Space symmetry=2 Number of states: 1 Number of CSFs: 48 (60 determinants, 225 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: 2378 Second-order MCSCF: L-BFGS accelerated ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 10 8 0 -551.31831047 -551.31831047 -0.00000000 0.00000047 0.00000000 0.00000000 0.28E-05 4.78 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.14E-09) Final energy: -551.31831047 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 0.99990 3.1 2.00000 0.00000 3 1 s 1.00035 4.1 2.00000 0.00000 5 2 s 0.99871 5.1 2.00000 0.00000 5 1 pz 0.99771 6.1 2.00000 0.00000 1 2 s 0.54578 3 2 s 0.56184 5 3 s 0.37949 7.1 2.00000 0.00000 1 1 pz 0.28540 3 2 s -0.62427 5 3 s 0.62290 8 1 s -0.25309 8.1 2.00000 0.00000 1 2 s 0.53760 1 1 py 0.32895 3 1 pz 0.25530 3 1 py 0.35868 5 3 s -0.41883 6 1 s 0.53105 9.1 2.00000 0.00000 1 1 py -0.36795 3 1 pz 0.54712 6 1 s -0.35056 8 1 s -0.55560 8 3 s 0.25601 10.1 2.00000 0.00000 1 1 pz -0.36999 1 1 py -0.28479 3 1 py 0.78669 6 1 s -0.44851 8 1 s 0.37814 11.1 2.00000 0.00000 1 1 pz -0.37651 3 1 pz 0.29997 5 3 s 0.31265 5 2 pz 0.73239 8 1 s -0.28542 1.2 2.00000 0.00000 5 1 px 0.99901 2.2 1.00000 0.00000 1 1 px 0.45184 3 1 px 0.28612 5 2 px 0.65557 3.2 1.00000 0.00000 3 1 px -0.68964 5 2 px 0.55494 4.2 1.00000 0.00000 1 1 px 0.88085 3 1 px -0.50301 5 2 px -0.55542 1.3 2.00000 0.00000 1 1 s 1.00030 2.3 2.00000 0.00000 3 1 s 0.99982 3.3 2.00000 0.00000 5 1 py 0.99569 4.3 2.00000 0.00000 1 2 s 0.74722 1 4 s -0.25578 3 2 s 0.48750 6 1 s 0.30091 5.3 2.00000 0.00000 1 2 s 0.33635 1 1 pz 0.40226 3 2 s -0.53114 5 2 py 0.28343 6 1 s 0.39112 8 1 s -0.48704 8 3 s 0.30292 6.3 2.00000 0.00000 1 4 s -0.25957 1 1 py -0.54417 1 1 pz -0.31643 3 1 pz 0.55581 6 1 s -0.52922 8 1 s -0.51289 8 3 s 0.34787 7.3 2.00000 0.00000 1 5 s -0.44429 1 1 py -0.43322 1 1 pz 0.43132 3 4 s 0.25267 3 5 s 0.61779 3 1 pz -0.32845 5 2 py 0.57180 6 1 s -0.39380 8 1 s 0.40243 8.3 1.00000 0.00000 1 2 s -0.37562 1 4 s -0.25360 1 1 pz -0.34775 1 3 pz -0.39283 1 4 pz -1.01941 3 4 s -0.56896 3 3 py -0.30497 3 3 pz -0.42356 3 4 py -0.81982 3 4 pz -0.67077 3 3 d1- 0.38175 5 2 py 0.43687 5 4 py 0.50806 5 5 py 1.16975 6 4 s 0.86171 8 3 s 0.59677 1.4 1.00000 0.00000 1 1 px 0.74756 3 1 px 0.44568 2.4 1.00000 0.00000 1 1 px -0.59070 3 1 px 1.07219 CI Coefficients of symmetry 1 ============================= 220 0 20 0.94947618 222 0 00 -0.16300510 2ab 0 20 -0.09350906 2ba 0 20 0.09350906 2ba 0 ab 0.08623023 2ab 0 ba 0.08623023 200 0 22 -0.07519444 220 0 02 -0.06429572 202 0 20 -0.05345408 2ab 0 ab -0.05125163 2ba 0 ba -0.05125163 Energy: -551.42603205 CI Coefficients of symmetry 2 ============================= 220 a a0 0.93838486 a2a a b0 0.13809887 200 a 2a 0.13269331 b2a a a0 -0.11582219 2ba a a0 -0.11276174 200 a a2 -0.10065524 2ab a a0 0.08411783 022 a a0 -0.07683914 202 a a0 -0.06509798 2ab a 0a -0.06170173 2ba a 0a 0.06034021 aa0 a 2b -0.05026604 Energy: -551.21058889 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -551.426032054702 Nuclear energy 202.70065094 Kinetic energy 551.53656948 One electron energy -1159.66917126 Two electron energy 405.54248826 Virial ratio 1.99979958 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.14868534 Dipole moment /Debye 0.00000000 0.00000000 -0.37789568 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -551.210588890022 Nuclear energy 202.70065094 Kinetic energy 551.13957473 One electron energy -1156.39452939 Two electron energy 402.48328955 Virial ratio 2.00012885 !MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 -2.49973893 Dipole moment /Debye 0.00000000 0.00000000 -6.35328646 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> -0.148685339002 au = -0.377895683900 Debye !MCSCF expec <1.2|DMZ|1.2> -2.499738927315 au = -6.353286462886 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -91.99627 5 1 s 1.00003 2.1 2.00000 -11.27975 1 1 s 0.99990 3.1 2.00000 -11.25613 3 1 s 1.00035 4.1 2.00000 -8.99390 5 2 s 0.99871 5.1 2.00000 -6.67417 5 1 pz 0.99771 6.1 2.00000 -1.19117 1 2 s 0.54578 3 2 s 0.56184 5 3 s 0.37949 7.1 2.00000 -0.99914 1 1 pz 0.28540 3 2 s -0.62427 5 3 s 0.62290 8 1 s -0.25309 8.1 2.00000 -0.78706 1 2 s 0.53760 1 1 py 0.32895 3 1 pz 0.25530 3 1 py 0.35868 5 3 s -0.41883 6 1 s 0.53105 9.1 2.00000 -0.71735 1 1 py -0.36795 3 1 pz 0.54712 6 1 s -0.35056 8 1 s -0.55560 8 3 s 0.25601 10.1 2.00000 -0.57283 1 1 pz -0.36999 1 1 py -0.28479 3 1 py 0.78669 6 1 s -0.44851 8 1 s 0.37814 11.1 2.00000 -0.48310 1 1 pz -0.37651 3 1 pz 0.29997 5 3 s 0.31265 5 2 pz 0.73239 8 1 s -0.28542 1.2 2.00000 -6.67401 5 1 px 0.99901 2.2 1.95417 -0.52303 1 1 px 0.46351 3 1 px 0.47139 5 2 px 0.47918 3.2 1.91757 -0.34784 3 1 px -0.57511 5 2 px 0.72374 4.2 0.10682 0.12916 1 1 px 0.88460 3 1 px -0.50747 5 2 px -0.54112 1.3 2.00000 -11.27977 1 1 s 1.00030 2.3 2.00000 -11.25507 3 1 s 0.99982 3.3 2.00000 -6.67441 5 1 py 0.99569 4.3 2.00000 -1.00596 1 2 s 0.74722 1 4 s -0.25578 3 2 s 0.48750 6 1 s 0.30091 5.3 2.00000 -0.76969 1 2 s 0.33635 1 1 pz 0.40226 3 2 s -0.53114 5 2 py 0.28343 6 1 s 0.39112 8 1 s -0.48704 8 3 s 0.30292 6.3 2.00000 -0.59842 1 4 s -0.25957 1 1 py -0.54417 1 1 pz -0.31643 3 1 pz 0.55581 6 1 s -0.52922 8 1 s -0.51289 8 3 s 0.34787 7.3 2.00000 -0.54512 1 5 s -0.44429 1 1 py -0.43322 1 1 pz 0.43132 3 4 s 0.25267 3 5 s 0.61779 3 1 pz -0.32845 5 2 py 0.57180 6 1 s -0.39380 8 1 s 0.40243 8.3 0.50015 0.07723 1 2 s -0.37562 1 4 s -0.25360 1 1 pz -0.34775 1 3 pz -0.39283 1 4 pz -1.01941 3 4 s -0.56896 3 3 py -0.30497 3 3 pz -0.42356 3 4 py -0.81982 3 4 pz -0.67077 3 3 d1- 0.38175 5 2 py 0.43687 5 4 py 0.50806 5 5 py 1.16975 6 4 s 0.86171 8 3 s 0.59677 1.4 1.45740 -0.27421 1 1 px 0.74155 3 1 px 0.45650 2.4 0.06390 0.25435 1 1 px -0.59823 3 1 px 1.06763 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 0.95253953 222 0 00 -0.16300510 2ba 0 20 0.08811532 2ab 0 20 -0.08811532 a2b 0 ba -0.07034010 b2a 0 ab -0.07034010 2ba 0 ab 0.06845967 2ab 0 ba 0.06845967 220 0 02 -0.06472130 b2b 0 aa 0.05470933 a2a 0 bb 0.05470933 200 0 22 -0.05279269 Energy: -551.42603205 CI Coefficients of symmetry 2 ============================= 220 a a0 0.93419221 2ba a a0 -0.15487048 a2a a b0 0.11967228 200 a 2a 0.10801417 2ab a a0 0.09039783 ab0 a 2a 0.08941078 b2a a a0 -0.08830620 2aa a b0 0.08101744 202 a a0 -0.07856810 200 a a2 -0.07570233 2ba a 0a 0.06421500 022 a a0 -0.05966596 ab0 a a2 -0.05343716 2ab a 0a -0.05318077 aa0 a 2b -0.05058776 Energy: -551.21058889 ********************************************************************************************************************************** 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 * 39.68 8.37 31.18 0.01 REAL TIME * 46.47 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: 2.89 sec, npass= 1 Memory used: 4.06 MW Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -551.42603205 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.22D-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= 0.39D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23909560 Zeroth-order valence energy: -16.80372746 Zeroth-order total energy: -457.34217211 First-order energy: -94.08385994 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 1.06072516 -0.01821755 -551.44424960 -0.01821755 -0.71039273 0.61D-01 0.16D+00 4.62 2 1 1 1.22049796 -0.77301645 -552.19904850 -0.75479890 0.00321146 0.35D-03 0.28D-03 6.29 3 1 1 1.21596737 -0.77287146 -552.19890351 0.00014499 -0.00071458 0.36D-05 0.15D-05 7.95 4 1 1 1.21625032 -0.77296520 -552.19899725 -0.00009374 0.00003700 0.38D-07 0.22D-07 9.61 5 1 1 1.21624065 -0.77296236 -552.19899441 0.00000284 -0.00000574 0.60D-09 0.21D-09 11.26 6 1 1 1.21624233 -0.77296287 -552.19899493 -0.00000051 0.00000041 0.85D-11 0.44D-11 12.92 7 1 1 1.21624226 -0.77296284 -552.19899490 0.00000003 -0.00000006 0.17D-12 0.52D-13 14.57 Energies without level shift correction: 7 1 1 1.21624226 -0.70809017 -552.13412222 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00872393 0.00502194 Space S -0.13177743 0.05721660 Space P -0.56758880 0.15400371 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.8% S 7.5% 3.8% P 0.2% 52.2% 3.2% Initialization: 29.0% Other: 2.3% Total CPU: 14.6 seconds ===================================== gnormi= 1.00502194 gnorms= 0.05721660 gnormp= 0.15400371 gnorm= 1.21624226 ecorri= -0.00872393 ecorrs= -0.13177743 ecorrp= -0.56758880 ecorr= -0.77296284 Reference coefficients greater than 0.0500000 ============================================= 2222222202222020 0.9525396 2222222222222000 -0.1630051 2222222/\2222020 -0.1246137 2222222/\22220/\ -0.1162852 222222/2/22220\\ 0.0947595 222222/2\22220/\ 0.0859707 2222222202222002 -0.0647213 222222/\02222022 -0.0611813 2222222002222022 -0.0527931 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 0.00502194 -0.00872393 0.75391647 Singles 0.05721660 -0.13177744 -0.28770082 Pairs 0.15400371 -0.56758880 -1.23917849 Total 1.21624226 -0.70809017 -0.77296284 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.42603205 Nuclear energy 202.70065094 Kinetic energy 551.79200150 One electron energy -1158.90832588 Two electron energy 404.00868004 Virial quotient -1.00073758 Correlation energy -0.77296284 !RSPT2 STATE 1.1 Energy -552.198994899382 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.26693776 Dipole moment /Debye 0.00000000 0.00000000 -0.67844366 !RSPT expec <1.1|H|1.1> -552.080789755721 Correlation energy -0.79634400 !RSPT3 STATE 1.1 Energy -552.222376054807 ********************************************************************************************************************************** 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 * 88.24 48.56 8.37 31.18 0.01 REAL TIME * 96.73 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: 2 Triplet Number of electrons: 44 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 24 conf 48 CSFs N elec internal: 5361 conf 17309 CSFs N-1 el internal: 5256 conf 34219 CSFs N-2 el internal: 2074 conf 27524 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: 11 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -551.21058889 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.80D-03 Number of N-2 electron functions: 255 Number of N-1 electron functions: 34219 Number of internal configurations: 4420 Number of singly external configurations: 2241310 Number of doubly external configurations: 2929694 Total number of contracted configurations: 5175424 Total number of uncontracted configurations: 334223500 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.39D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23909560 Zeroth-order valence energy: -18.02109782 Zeroth-order total energy: -458.55954247 First-order energy: -92.65104642 Diagonal Coupling coefficients finished. Storage: 2052844 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 479200 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 1.06779853 -0.02033956 -551.23092845 -0.02033956 -0.70057286 0.68D-01 0.16D+00 0.69 2 1 1 1.22752789 -0.77947176 -551.99006065 -0.75913220 -0.00013504 0.22D-03 0.17D-03 2.98 3 1 1 1.23053077 -0.78113158 -551.99172047 -0.00165982 -0.00047032 0.28D-05 0.62D-06 5.27 4 1 1 1.23071187 -0.78119094 -551.99177983 -0.00005936 -0.00000680 0.85D-07 0.18D-07 7.56 5 1 1 1.23072128 -0.78119384 -551.99178273 -0.00000290 -0.00000372 0.19D-08 0.35D-09 9.85 6 1 1 1.23072246 -0.78119419 -551.99178308 -0.00000035 -0.00000010 0.16D-09 0.18D-10 12.13 7 1 1 1.23072267 -0.78119425 -551.99178314 -0.00000006 -0.00000006 0.37D-11 0.62D-12 14.41 Energies without level shift correction: 7 1 1 1.23072267 -0.71197745 -551.92256634 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00723290 0.00453968 Space S -0.14080055 0.06770511 Space P -0.56394400 0.15847788 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.4% S 8.9% 9.2% P 0.2% 72.2% 3.3% Initialization: 1.3% Other: 2.4% Total CPU: 14.4 seconds ===================================== gnormi= 1.00453968 gnorms= 0.06770511 gnormp= 0.15847788 gnorm= 1.23072267 ecorri= -0.00723290 ecorrs= -0.14080055 ecorrp= -0.56394400 ecorr= -0.78119425 Reference coefficients greater than 0.0500000 ============================================= 2222222202222//0 0.9341922 2222222/\2222//0 0.1734307 222222/2/2222/\0 0.1381856 2222222002222/2/ 0.1080143 222222/\02222/2/ 0.0935843 2222222//2222/\0 0.0935512 2222222/\2222/0/ -0.0830114 2222222022222//0 -0.0785683 2222222002222//2 -0.0757020 222222/\02222//2 -0.0684839 2222220222222//0 -0.0596657 222222//02222/2\ -0.0584139 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00453968 -0.00723290 0.76532210 Singles 0.06770511 -0.14080055 -0.30897771 Pairs 0.15847788 -0.56394398 -1.23753864 Total 1.23072267 -0.71197743 -0.78119425 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.21058889 Nuclear energy 202.70065094 Kinetic energy 551.68075203 One electron energy -1156.40324892 Two electron energy 401.71081484 Virial quotient -1.00056379 Correlation energy -0.78119425 !RSPT2 STATE 1.2 Energy -551.991783143126 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -2.38102444 Dipole moment /Debye 0.00000000 0.00000000 -6.05156410 !RSPT expec <1.2|H|1.2> -551.857229417748 Correlation energy -0.79583517 !RSPT3 STATE 1.2 Energy -552.006424062106 ********************************************************************************************************************************** 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 * 147.31 59.06 48.56 8.37 31.18 0.01 REAL TIME * 157.30 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: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -551.42603205 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.22D-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= 0.39D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23909560 Zeroth-order valence energy: -10.38660756 Zeroth-order total energy: -450.92505221 First-order energy: -100.50097984 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 1.05698236 -0.01709471 -551.44312676 -0.01709471 -0.70613844 0.57D-01 0.16D+00 0.57 2 1 1 1.21634946 -0.76787930 -552.19391136 -0.75078459 0.00287154 0.26D-03 0.26D-03 2.23 3 1 1 1.21189496 -0.76765870 -552.19369076 0.00022060 -0.00065699 0.27D-05 0.12D-05 3.89 4 1 1 1.21215443 -0.76774386 -552.19377591 -0.00008516 0.00003047 0.21D-07 0.17D-07 5.55 5 1 1 1.21214628 -0.76774143 -552.19377349 0.00000243 -0.00000483 0.33D-09 0.13D-09 7.21 6 1 1 1.21214764 -0.76774188 -552.19377393 -0.00000044 0.00000031 0.35D-11 0.25D-11 8.86 7 1 1 1.21214759 -0.76774186 -552.19377392 0.00000002 -0.00000004 0.65D-13 0.26D-13 10.51 Energies without level shift correction: 7 1 1 1.21214759 -0.70409758 -552.13012964 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00848895 0.00471779 Space S -0.12902163 0.05420629 Space P -0.56658700 0.15322352 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.5% S 11.0% 5.5% P 0.3% 72.0% 4.4% Initialization: 1.7% Other: 2.6% Total CPU: 10.5 seconds ===================================== gnormi= 1.00471779 gnorms= 0.05420629 gnormp= 0.15322352 gnorm= 1.21214759 ecorri= -0.00848895 ecorrs= -0.12902163 ecorrp= -0.56658700 ecorr= -0.76774186 Reference coefficients greater than 0.0500000 ============================================= 2222222202222020 0.9525396 2222222222222000 -0.1630051 2222222/\2222020 -0.1246137 2222222/\22220/\ -0.1162852 222222/2/22220\\ 0.0947595 222222/2\22220/\ 0.0859707 2222222202222002 -0.0647213 222222/\02222022 -0.0611813 2222222002222022 -0.0527931 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 0.00471779 -0.00848895 0.74922931 Singles 0.05420629 -0.12902163 -0.28136813 Pairs 0.15322352 -0.56658700 -1.23560305 Total 1.21214759 -0.70409759 -0.76774186 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.42603205 Nuclear energy 202.70065094 Kinetic energy 551.80989540 One electron energy -1158.97812015 Two electron energy 404.08369529 Virial quotient -1.00069567 Correlation energy -0.76774186 !RSPT2 STATE 1.1 Energy -552.193773916670 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.23888368 Dipole moment /Debye 0.00000000 0.00000000 -0.60714199 !RSPT expec <1.1|H|1.1> -552.082703464602 Correlation energy -0.79598268 !RSPT3 STATE 1.1 Energy -552.222014732686 ********************************************************************************************************************************** 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 * 191.83 44.52 59.06 48.56 8.37 31.18 0.01 REAL TIME * 203.18 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: 2 Triplet Number of electrons: 44 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 24 conf 48 CSFs N elec internal: 5361 conf 17309 CSFs N-1 el internal: 5256 conf 34219 CSFs N-2 el internal: 2074 conf 27524 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: 11 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -551.21058889 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.80D-03 Number of N-2 electron functions: 255 Number of N-1 electron functions: 34219 Number of internal configurations: 4420 Number of singly external configurations: 2241310 Number of doubly external configurations: 2929694 Total number of contracted configurations: 5175424 Total number of uncontracted configurations: 334223500 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.39D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23909560 Zeroth-order valence energy: -11.85413848 Zeroth-order total energy: -452.39258313 First-order energy: -98.81800576 Diagonal Coupling coefficients finished. Storage: 2052844 words, CPU-Time: 0.04 seconds. Energy denominators for pairs finished in 0 passes. Storage: 479200 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 1.05791914 -0.01737574 -551.22796463 -0.01737574 -0.68799187 0.58D-01 0.15D+00 0.68 2 1 1 1.21312023 -0.76209421 -551.97268310 -0.74471847 -0.00026007 0.14D-03 0.14D-03 2.96 3 1 1 1.21594829 -0.76358845 -551.97417734 -0.00149424 -0.00039415 0.13D-05 0.35D-06 5.25 4 1 1 1.21610456 -0.76363867 -551.97422756 -0.00005022 -0.00000787 0.10D-07 0.69D-08 7.54 5 1 1 1.21611014 -0.76364037 -551.97422926 -0.00000170 -0.00000243 0.21D-09 0.56D-10 9.84 6 1 1 1.21611090 -0.76364060 -551.97422949 -0.00000023 -0.00000011 0.32D-11 0.17D-11 12.12 7 1 1 1.21611097 -0.76364062 -551.97422951 -0.00000002 -0.00000002 0.85D-13 0.23D-13 14.40 Energies without level shift correction: 7 1 1 1.21611097 -0.69880733 -551.90939622 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00648778 0.00349059 Space S -0.13287367 0.05815727 Space P -0.55944588 0.15446311 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.4% S 9.0% 9.2% P 0.2% 72.3% 3.4% Initialization: 1.3% Other: 2.2% Total CPU: 14.4 seconds ===================================== gnormi= 1.00349059 gnorms= 0.05815727 gnormp= 0.15446311 gnorm= 1.21611097 ecorri= -0.00648778 ecorrs= -0.13287367 ecorrp= -0.55944588 ecorr= -0.76364062 Reference coefficients greater than 0.0500000 ============================================= 2222222202222//0 0.9341922 2222222/\2222//0 0.1734307 222222/2/2222/\0 0.1381856 2222222002222/2/ 0.1080143 222222/\02222/2/ 0.0935843 2222222//2222/\0 0.0935512 2222222/\2222/0/ -0.0830114 2222222022222//0 -0.0785683 2222222002222//2 -0.0757020 222222/\02222//2 -0.0684839 2222220222222//0 -0.0596657 222222//02222/2\ -0.0584139 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00349059 -0.00648778 0.74946121 Singles 0.05815727 -0.13287367 -0.29040260 Pairs 0.15446311 -0.55944586 -1.22269923 Total 1.21611097 -0.69880731 -0.76364062 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.21058889 Nuclear energy 202.70065094 Kinetic energy 551.65920244 One electron energy -1156.36492758 Two electron energy 401.69004712 Virial quotient -1.00057105 Correlation energy -0.76364062 !RSPT2 STATE 1.2 Energy -551.974229509897 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 -2.40734870 Dipole moment /Debye 0.00000000 0.00000000 -6.11846931 !RSPT expec <1.2|H|1.2> -551.862700160255 Correlation energy -0.79303968 !RSPT3 STATE 1.2 Energy -552.003628566687 ********************************************************************************************************************************** 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 * 251.06 59.23 44.52 59.06 48.56 8.37 31.18 0.01 REAL TIME * 263.89 SEC DISK USED * 6.08 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -552.003628566687 RS3 RS3 RS3 RS3 MULTI -552.00362857 -552.22201473 -552.00642406 -552.22237605 -551.21058889 ********************************************************************************************************************************** Molpro calculation terminated