Working directory : /state/partition3/1195301/molpro.1xYzP4sLyk/ Global scratch directory : /state/partition3/1195301/molpro.1xYzP4sLyk/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition3/1195301/molpro.1xYzP4sLyk/ 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(6,5)/aug-cc-pVTZ 1A1,2A1,3A1 calculation memory,2000,m file,2,thiophene_sa3cas5_avtz_a1.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,11,4,7,2 closed,11,1,7,0 wf,44,1,0 state,3 canonical print,orbitals,civector} {RS3,shift=0.4 wf,44,1,0} {RS3,shift=0.4 wf,44,1,0 state,1,2} {RS3,shift=0.4 wf,44,1,0 state,1,3} {RS3,shift=0.4,ipea=0.25 wf,44,1,0} {RS3,shift=0.4,ipea=0.25 wf,44,1,0 state,1,2} {RS3,shift=0.4,ipea=0.25 wf,44,1,0 state,1,3} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.10 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * thiophene, CASPT3(6,5)/aug-cc-pVTZ 1A1,2A1,3A1 calculation 64 bit serial version DATE: 14-Jan-22 TIME: 14:43:27 ********************************************************************************************************************************** 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_sa3cas5_avtz_a1.wfu assigned. Implementation=df Size= 20.12 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _JOULE = 0.00000000 _PLANCK = 0.00000000 _ENULL = 0.00000000 _AMU2AU = 1822.88839000 _EV = 0.03674932 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _HERTZ = 0.00000000 _HZ = 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 = RS3 _DMZ = 0.10562192 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.28288442 _HOMO = 1.40000000 _EHOMO = -0.32520569 _LUMO = 4.20000000 _ELUMO = 0.12596422 _EMP2 = -551.91625847 _EMP3 = -551.94020685 _ENERGC(1:3) = -552.08247479 -551.86020024 -551.78633330 _ENERGR = -551.11962538 _ENERGU = -551.84701966 _ENERGY = -551.94020685 _ENERGY_METHOD = RS3 _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -551.24780183 _ENUC = 202.70065094 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _TROV = 1.00000000 _HMAT = -551.78633330 _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(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:3) = 1.70651707 1.70651707 1.70651707 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = -3.66244872 -3.66244872 -3.66244872 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.12 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.01 REAL TIME * 0.47 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: 6.86 SEC, REAL TIME: 9.32 SEC SORT2 READ 359884100. AND WROTE 363026605. INTEGRALS IN 8153 RECORDS. CPU TIME: 4.52 SEC, REAL TIME: 5.99 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 20.12 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 32.96 32.83 0.01 REAL TIME * 39.49 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: 5 ( 0 3 0 2 ) Number of external orbitals: 302 ( 102 54 97 49 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 3 Number of CSFs: 28 (52 determinants, 100 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.33333 0.33333 0.33333 Number of orbital rotations: 2118 ( 3 closed/active, 1855 closed/virtual, 0 active/active, 260 active/virtual ) Total number of variables: 2274 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 2 0 -551.24780183 -551.24780183 0.00000000 0.00000000 0.00000000 0.00000000 0.32E-08 4.60 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.17E-09) Final energy: -551.24780183 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 0.99932 3.1 2.00000 0.00000 3 1 s 0.99974 4.1 2.00000 0.00000 5 2 s 0.99850 5.1 2.00000 0.00000 5 1 pz 0.99774 6.1 2.00000 0.00000 1 2 s 0.53695 3 2 s 0.53181 5 3 s 0.42580 7.1 2.00000 0.00000 1 1 pz 0.28259 3 2 s -0.64180 5 3 s 0.63129 8.1 2.00000 0.00000 1 2 s 0.55016 1 1 py 0.29300 3 1 pz 0.27753 3 1 py 0.34206 5 3 s -0.41882 6 1 s 0.51874 9.1 2.00000 0.00000 1 1 py -0.38391 3 1 pz 0.51785 6 1 s -0.37462 8 1 s -0.54612 10.1 2.00000 0.00000 1 1 pz -0.37906 1 1 py -0.27492 3 1 py 0.78441 6 1 s -0.44195 8 1 s 0.36471 11.1 2.00000 0.00000 1 1 pz -0.36655 3 1 pz 0.32179 5 3 s 0.26176 5 2 pz 0.74961 8 1 s -0.30867 1.2 2.00000 0.00000 5 1 px 0.99896 2.2 1.00000 0.00000 1 1 px 0.45846 3 1 px 0.44170 5 2 px 0.52545 3.2 1.00000 0.00000 3 1 px -0.57992 5 2 px 0.72588 4.2 1.00000 0.00000 1 1 px 0.80646 3 1 px -0.42004 5 2 px -0.40777 1.3 2.00000 0.00000 1 1 s 0.99978 2.3 2.00000 0.00000 3 1 s 0.99926 3.3 2.00000 0.00000 5 1 py 0.99490 4.3 2.00000 0.00000 1 2 s 0.74441 3 2 s 0.48066 6 1 s 0.30221 5.3 2.00000 0.00000 1 2 s 0.31311 1 1 pz 0.40142 3 2 s -0.53431 5 2 py 0.30671 6 1 s 0.37137 8 1 s -0.48551 8 3 s 0.32513 6.3 2.00000 0.00000 1 1 py -0.54724 1 1 pz -0.30728 3 1 pz 0.54320 6 1 s -0.54194 8 1 s -0.49807 8 3 s 0.32055 7.3 2.00000 0.00000 1 5 s -0.41626 1 1 py -0.40386 1 1 pz 0.41354 3 5 s 0.58870 3 1 pz -0.34385 5 2 py 0.58735 6 1 s -0.39530 8 1 s 0.42201 1.4 1.00000 0.00000 1 1 px 0.75440 3 1 px 0.42709 2.4 1.00000 0.00000 1 1 px -0.54931 3 1 px 0.95496 3 3 px 0.29045 CI Coefficients of symmetry 1 ============================= 220 20 0.96059854 0.02839382 0.04833806 2ba 20 0.00211416 -0.53256890 -0.33735272 2ab 20 -0.00211416 0.53256890 0.33735272 222 00 -0.15869852 -0.19962998 0.51638400 b2a 20 -0.01709022 0.09467693 -0.35354326 a2b 20 0.01709022 -0.09467693 0.35354326 220 ba -0.03510795 0.31320531 -0.23647482 220 ab 0.03510795 -0.31320531 0.23647482 202 20 -0.06012339 0.07428014 -0.21529021 220 02 -0.06671314 0.13540111 -0.15959726 2aa bb -0.01705838 0.14496593 0.00995418 2bb aa -0.01705838 0.14496593 0.00995418 ba2 20 0.00504837 -0.14453157 -0.01725327 ab2 20 -0.00504837 0.14453157 0.01725327 200 22 -0.06175537 -0.11254553 0.03126464 2ab ba 0.06975514 -0.09371169 -0.02962057 2ba ab 0.06975514 -0.09371169 -0.02962057 202 ba -0.00125583 -0.00641038 0.09102165 202 ab 0.00125583 0.00641038 -0.09102165 022 20 -0.03666878 0.04119915 -0.07840107 b2a ba 0.01145467 0.01623353 -0.07715212 a2b ab 0.01145467 0.01623353 -0.07715212 b2b aa 0.05204852 -0.06805785 0.04133985 a2a bb 0.05204852 -0.06805785 0.04133985 a2b ba -0.06350319 0.05182432 0.03581227 b2a ab -0.06350319 0.05182432 0.03581227 2ba 02 0.00015845 0.05921481 0.00289114 2ab 02 -0.00015845 -0.05921481 -0.00289114 ab0 22 -0.04156901 -0.05419357 0.05573753 ba0 22 0.04156901 0.05419357 -0.05573753 2ba ba -0.05269676 -0.05125424 0.01966639 2ab ab -0.05269676 -0.05125424 0.01966639 Energy: -551.42419760 -551.19958251 -551.11962538 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -551.424197598497 Nuclear energy 202.70065094 Kinetic energy 551.33062473 One electron energy -1159.25204486 Two electron energy 405.12719632 Virial ratio 2.00016972 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.42272831 Dipole moment /Debye 0.00000000 0.00000000 -1.07439783 Results for state 2.1 ===================== !MCSCF STATE 2.1 Energy -551.199582512905 Nuclear energy 202.70065094 Kinetic energy 551.58739860 One electron energy -1158.52010225 Two electron energy 404.61986880 Virial ratio 1.99929691 !MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.30197304 Dipole moment /Debye 0.00000000 0.00000000 -0.76748864 Results for state 3.1 ===================== !MCSCF STATE 3.1 Energy -551.119625381096 Nuclear energy 202.70065094 Kinetic energy 551.61543169 One electron energy -1158.08779516 Two electron energy 404.26751884 Virial ratio 1.99910117 !MCSCF STATE 3.1 Dipole moment 0.00000000 0.00000000 0.14414826 Dipole moment /Debye 0.00000000 0.00000000 0.36636433 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> -0.422728312766 au = -1.074397825159 Debye !MCSCF expec <2.1|DMZ|2.1> -0.301973039622 au = -0.767488638042 Debye !MCSCF expec <3.1|DMZ|3.1> 0.144148259267 au = 0.366364332788 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMZ|2.1> 0.848854656787 au = 2.157432018597 Debye !MCSCF trans <1.1|DMZ|3.1> 1.392801841783 au = 3.539917305039 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -91.99928 5 1 s 1.00003 2.1 2.00000 -11.24291 1 1 s 0.99932 3.1 2.00000 -11.22835 3 1 s 0.99974 4.1 2.00000 -8.99937 5 2 s 0.99850 5.1 2.00000 -6.67952 5 1 pz 0.99774 6.1 2.00000 -1.17108 1 2 s 0.53695 3 2 s 0.53181 5 3 s 0.42580 7.1 2.00000 -0.98498 1 1 pz 0.28259 3 2 s -0.64180 5 3 s 0.63129 8.1 2.00000 -0.76502 1 2 s 0.55016 1 1 py 0.29300 3 1 pz 0.27753 3 1 py 0.34206 5 3 s -0.41882 6 1 s 0.51874 9.1 2.00000 -0.69558 1 1 py -0.38391 3 1 pz 0.51785 6 1 s -0.37462 8 1 s -0.54612 10.1 2.00000 -0.54657 1 1 pz -0.37906 1 1 py -0.27492 3 1 py 0.78441 6 1 s -0.44195 8 1 s 0.36471 11.1 2.00000 -0.48017 1 1 pz -0.36655 3 1 pz 0.32179 5 3 s 0.26176 5 2 pz 0.74961 8 1 s -0.30867 1.2 2.00000 -6.67901 5 1 px 0.99896 2.2 1.85777 -0.49233 1 1 px 0.45846 3 1 px 0.44170 5 2 px 0.52545 3.2 1.61804 -0.30908 3 1 px -0.57992 5 2 px 0.72588 4.2 0.71622 0.03971 1 1 px 0.80646 3 1 px -0.42004 5 2 px -0.40777 1.3 2.00000 -11.24292 1 1 s 0.99978 2.3 2.00000 -11.22732 3 1 s 0.99926 3.3 2.00000 -6.68013 5 1 py 0.99490 4.3 2.00000 -0.97971 1 2 s 0.74441 3 2 s 0.48066 6 1 s 0.30221 5.3 2.00000 -0.74775 1 2 s 0.31311 1 1 pz 0.40142 3 2 s -0.53431 5 2 py 0.30671 6 1 s 0.37137 8 1 s -0.48551 8 3 s 0.32513 6.3 2.00000 -0.57202 1 1 py -0.54724 1 1 pz -0.30728 3 1 pz 0.54320 6 1 s -0.54194 8 1 s -0.49807 8 3 s 0.32055 7.3 2.00000 -0.52633 1 5 s -0.41626 1 1 py -0.40386 1 1 pz 0.41354 3 5 s 0.58870 3 1 pz -0.34385 5 2 py 0.58735 6 1 s -0.39530 8 1 s 0.42201 1.4 1.58254 -0.27596 1 1 px 0.75440 3 1 px 0.42709 2.4 0.22542 0.21267 1 1 px -0.54931 3 1 px 0.95496 3 3 px 0.29045 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 20 0.96059854 0.02839382 0.04833806 2ba 20 0.00211416 -0.53256890 -0.33735272 2ab 20 -0.00211416 0.53256890 0.33735272 222 00 -0.15869852 -0.19962998 0.51638400 b2a 20 -0.01709022 0.09467693 -0.35354326 a2b 20 0.01709022 -0.09467693 0.35354326 220 ab 0.03510795 -0.31320531 0.23647482 220 ba -0.03510795 0.31320531 -0.23647482 202 20 -0.06012339 0.07428014 -0.21529021 220 02 -0.06671314 0.13540111 -0.15959726 2bb aa -0.01705838 0.14496593 0.00995418 2aa bb -0.01705838 0.14496593 0.00995418 ba2 20 0.00504837 -0.14453157 -0.01725327 ab2 20 -0.00504837 0.14453157 0.01725327 200 22 -0.06175537 -0.11254553 0.03126464 2ba ab 0.06975514 -0.09371169 -0.02962057 2ab ba 0.06975514 -0.09371169 -0.02962057 202 ba -0.00125583 -0.00641038 0.09102165 202 ab 0.00125583 0.00641038 -0.09102165 022 20 -0.03666878 0.04119915 -0.07840107 b2a ba 0.01145467 0.01623353 -0.07715212 a2b ab 0.01145467 0.01623353 -0.07715212 b2b aa 0.05204852 -0.06805785 0.04133985 a2a bb 0.05204852 -0.06805785 0.04133985 b2a ab -0.06350319 0.05182432 0.03581227 a2b ba -0.06350319 0.05182432 0.03581227 2ba 02 0.00015845 0.05921481 0.00289114 2ab 02 -0.00015845 -0.05921481 -0.00289114 ba0 22 0.04156901 0.05419357 -0.05573753 ab0 22 -0.04156901 -0.05419357 0.05573753 2ba ba -0.05269676 -0.05125424 0.01966639 2ab ab -0.05269676 -0.05125424 0.01966639 Energy: -551.42419760 -551.19958251 -551.11962538 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1900.36 500 700 610 900 950 970 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 * 41.22 8.26 32.83 0.01 REAL TIME * 48.57 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= 0.40 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: 5 Maximum number of spin couplings: 14 Reference space: 25 conf 28 CSFs N elec internal: 1170 conf 1725 CSFs N-1 el internal: 2151 conf 5475 CSFs N-2 el internal: 1930 conf 7815 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: 8 Number of core orbitals: 9 ( 5 1 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 302 ( 102 54 97 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 2.85 sec, npass= 1 Memory used: 3.61 MW Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -551.42419760 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.28D-02 Number of N-2 electron functions: 225 Number of N-1 electron functions: 5475 Number of internal configurations: 679 Number of singly external configurations: 327600 Number of doubly external configurations: 2596290 Total number of contracted configurations: 2924569 Total number of uncontracted configurations: 94354367 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D-01 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23873784 Zeroth-order valence energy: -17.13585262 Zeroth-order total energy: -457.67393952 First-order energy: -93.75025808 Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 303777 words, CPU-time: 0.00 seconds. A level shift of 0.40 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.04330945 -0.01732378 -551.44152138 -0.01732378 -0.69074137 0.43D-01 0.16D+00 4.21 2 1 1 1.20366383 -0.77101429 -552.19521188 -0.75369051 0.00092328 0.49D-04 0.78D-04 4.70 3 1 1 1.20238950 -0.77080367 -552.19500127 0.00021062 -0.00019858 0.32D-06 0.94D-07 5.19 4 1 1 1.20245438 -0.77083047 -552.19502807 -0.00002680 0.00000290 0.69D-09 0.11D-08 5.68 5 1 1 1.20245329 -0.77083003 -552.19502763 0.00000044 -0.00000063 0.87D-11 0.25D-11 6.17 6 1 1 1.20245344 -0.77083009 -552.19502769 -0.00000006 0.00000001 0.30D-13 0.43D-13 6.66 Energies without level shift correction: 6 1 1 1.20245344 -0.68984872 -552.11404632 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00202844 0.00092091 Space S -0.09968634 0.04250447 Space P -0.58813393 0.15902806 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.5% S 2.1% 1.2% P 0.5% 26.6% 5.1% Initialization: 61.9% Other: 2.3% Total CPU: 6.7 seconds ===================================== gnormi= 1.00092091 gnorms= 0.04250447 gnormp= 0.15902806 gnorm= 1.20245344 ecorri= -0.00202844 ecorrs= -0.09968634 ecorrp= -0.58813393 ecorr= -0.77083009 Reference coefficients greater than 0.0500000 ============================================= 222222220222220 0.9605986 222222222222200 -0.1586984 2222222/\2222/\ -0.1224520 222222/2/2222\\ 0.0901507 222222/2\2222/\ 0.0749576 222222220222202 -0.0667128 222222200222222 -0.0617555 222222202222220 -0.0601232 222222/\0222222 -0.0587878 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 0.00092091 -0.00202844 0.76629696 Singles 0.04250447 -0.09968634 -0.22277705 Pairs 0.15902806 -0.58813393 -1.31435000 Total 1.20245344 -0.68984871 -0.77083009 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.42419760 Nuclear energy 202.70065094 Kinetic energy 551.66575463 One electron energy -1158.72502988 Two electron energy 403.82935124 Virial quotient -1.00095941 Correlation energy -0.77083009 !RSPT2 STATE 1.1 Energy -552.195027692785 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.37483320 Dipole moment /Debye 0.00000000 0.00000000 -0.95266856 !RSPT expec <1.1|H|1.1> -552.084181032827 Correlation energy -0.79359935 !RSPT3 STATE 1.1 Energy -552.217796949760 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1900.36 500 700 610 900 950 970 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 * 61.97 20.75 8.26 32.83 0.01 REAL TIME * 70.57 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= 0.40 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 1 Singlet Number of electrons: 44 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 25 conf 28 CSFs N elec internal: 1170 conf 1725 CSFs N-1 el internal: 2151 conf 5475 CSFs N-2 el internal: 1930 conf 7815 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: 8 Number of core orbitals: 9 ( 5 1 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 302 ( 102 54 97 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 2 -551.19958251 1 -551.42419760 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.45D-02 Number of N-2 electron functions: 225 Number of N-1 electron functions: 5475 Number of internal configurations: 679 Number of singly external configurations: 327600 Number of doubly external configurations: 2596290 Total number of contracted configurations: 2924569 Total number of uncontracted configurations: 94354367 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.22D-01 FXMAX= 0.60D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23873784 Zeroth-order valence energy: -16.61146659 Zeroth-order total energy: -457.14955349 First-order energy: -94.05002902 Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 303777 words, CPU-time: 0.00 seconds. A level shift of 0.40 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.05930473 -0.02372189 -551.22330441 -0.02372189 -0.70992000 0.59D-01 0.17D+00 0.24 2 1 2 1.22663387 -0.80159637 -552.00117889 -0.77787448 0.00025923 0.60D-04 0.68D-04 0.73 3 1 2 1.22632073 -0.80172531 -552.00130782 -0.00012894 -0.00016852 0.56D-06 0.14D-06 1.22 4 1 2 1.22638398 -0.80175162 -552.00133413 -0.00002631 0.00000000 0.22D-08 0.27D-08 1.71 5 1 2 1.22638359 -0.80175147 -552.00133398 0.00000015 -0.00000073 0.53D-10 0.10D-10 2.22 6 1 2 1.22638387 -0.80175158 -552.00133409 -0.00000011 -0.00000000 0.32D-12 0.41D-12 2.71 Energies without level shift correction: 6 1 2 1.22638387 -0.71119803 -551.91078054 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00211405 0.00118070 Space S -0.10923968 0.05905380 Space P -0.59984429 0.16614936 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.3% S 6.3% 3.0% P 1.1% 64.6% 12.2% Initialization: 3.7% Other: 5.9% Total CPU: 2.7 seconds ===================================== gnormi= 1.00118070 gnorms= 0.05905380 gnormp= 0.16614936 gnorm= 1.22638387 ecorri= -0.00211405 ecorrs= -0.10923968 ecorrp= -0.59984429 ecorr= -0.80175158 Reference coefficients greater than 0.0500000 ============================================= 2222222/\222220 0.7531662 2222222202222/\ -0.4429391 2222222//2222\\ 0.2510884 222222/\2222220 0.2043988 222222222222200 -0.1996301 222222220222202 0.1354011 222222/2\222220 -0.1338933 222222/2/2222\\ -0.1178795 222222200222222 -0.1125456 2222222/\222202 -0.0837423 222222/\0222222 -0.0766409 222222202222220 0.0742800 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00118070 -0.00211405 0.79698511 Singles 0.05905380 -0.10923968 -0.24629732 Pairs 0.16614936 -0.59984429 -1.35243936 Total 1.22638387 -0.71119802 -0.80175158 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.19958251 Nuclear energy 202.70065094 Kinetic energy 551.96970224 One electron energy -1158.12926902 Two electron energy 403.42728399 Virial quotient -1.00005731 Correlation energy -0.80175158 !RSPT2 STATE 2.1 Energy -552.001334088567 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.28667645 Dipole moment /Debye 0.00000000 0.00000000 -0.72861113 !RSPT expec <2.1|H|2.1> -551.856848227747 Correlation energy -0.80606006 !RSPT3 STATE 2.1 Energy -552.005642574818 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1900.36 500 700 610 900 950 970 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 * 78.72 16.74 20.75 8.26 32.83 0.01 REAL TIME * 88.22 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= 0.40 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 1 Singlet Number of electrons: 44 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 25 conf 28 CSFs N elec internal: 1170 conf 1725 CSFs N-1 el internal: 2151 conf 5475 CSFs N-2 el internal: 1930 conf 7815 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: 8 Number of core orbitals: 9 ( 5 1 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 302 ( 102 54 97 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 3 -551.11962538 2 -551.19958251 1 -551.42419760 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.42D-01 Number of N-2 electron functions: 225 Number of N-1 electron functions: 5475 Number of internal configurations: 679 Number of singly external configurations: 327600 Number of doubly external configurations: 2596290 Total number of contracted configurations: 2924569 Total number of uncontracted configurations: 94354367 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.19D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23873784 Zeroth-order valence energy: -16.56119470 Zeroth-order total energy: -457.09928160 First-order energy: -94.02034378 Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 303777 words, CPU-time: 0.00 seconds. A level shift of 0.40 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 3 1.07003078 -0.02801231 -551.14763769 -0.02801231 -0.72371070 0.70D-01 0.17D+00 0.29 2 1 3 1.23754356 -0.81946160 -551.93908698 -0.79144929 0.00079657 0.16D-03 0.10D-03 0.77 3 1 3 1.23796735 -0.82008078 -551.93970616 -0.00061918 -0.00027292 0.18D-05 0.52D-06 1.26 4 1 3 1.23809834 -0.82013587 -551.93976125 -0.00005509 0.00000459 0.23D-07 0.65D-08 1.76 5 1 3 1.23810156 -0.82013719 -551.93976257 -0.00000132 -0.00000177 0.41D-09 0.13D-09 2.25 6 1 3 1.23810234 -0.82013750 -551.93976288 -0.00000031 0.00000005 0.85D-11 0.21D-11 2.74 7 1 3 1.23810239 -0.82013752 -551.93976290 -0.00000002 -0.00000002 0.19D-12 0.60D-13 3.22 Energies without level shift correction: 7 1 3 1.23810239 -0.72489656 -551.84452195 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00203863 0.00114252 Space S -0.11911512 0.06889766 Space P -0.60374282 0.16806222 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.7% S 7.1% 3.1% P 0.9% 64.6% 12.1% Initialization: 3.4% Other: 5.0% Total CPU: 3.2 seconds ===================================== gnormi= 1.00114252 gnorms= 0.06889766 gnormp= 0.16806222 gnorm= 1.23810239 ecorri= -0.00203863 ecorrs= -0.11911512 ecorrp= -0.60374282 ecorr= -0.82013752 Reference coefficients greater than 0.0500000 ============================================= 222222222222200 0.5163851 222222/2\222220 0.4999852 2222222/\222220 0.4770886 2222222202222/\ 0.3344257 222222202222220 -0.2152889 222222220222202 -0.1595979 2222222022222/\ -0.1287233 222222/2\2222/\ -0.1129653 222222/\0222222 0.0788248 222222022222220 -0.0784022 222222/2/2222\\ 0.0716022 222222/\22222/\ -0.0645732 222222/0\222222 -0.0602730 222222//22222\\ -0.0514217 RESULTS FOR STATE 3.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00114252 -0.00203863 0.81552456 Singles 0.06889766 -0.11911511 -0.26953025 Pairs 0.16806222 -0.60374281 -1.36613184 Total 1.23810239 -0.72489656 -0.82013752 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.11962538 Nuclear energy 202.70065094 Kinetic energy 552.03713087 One electron energy -1157.81074545 Two electron energy 403.17033160 Virial quotient -0.99982362 Correlation energy -0.82013752 !RSPT2 STATE 3.1 Energy -551.939762903178 Properties without orbital relaxation: !RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 0.10538596 Dipole moment /Debye 0.00000000 0.00000000 0.26784685 !RSPT expec <3.1|H|3.1> -551.782101060190 Correlation energy -0.82021273 !RSPT3 STATE 3.1 Energy -551.939838111911 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1900.36 500 700 610 900 950 970 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 * 96.00 17.28 16.74 20.75 8.26 32.83 0.01 REAL TIME * 106.45 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= 0.40 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: 5 Maximum number of spin couplings: 14 Reference space: 25 conf 28 CSFs N elec internal: 1170 conf 1725 CSFs N-1 el internal: 2151 conf 5475 CSFs N-2 el internal: 1930 conf 7815 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: 8 Number of core orbitals: 9 ( 5 1 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 302 ( 102 54 97 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 -551.42419760 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.28D-02 Number of N-2 electron functions: 225 Number of N-1 electron functions: 5475 Number of internal configurations: 679 Number of singly external configurations: 327600 Number of doubly external configurations: 2596290 Total number of contracted configurations: 2924569 Total number of uncontracted configurations: 94354367 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D-01 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23873784 Zeroth-order valence energy: -10.70986077 Zeroth-order total energy: -451.24794766 First-order energy: -100.17624994 Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 303777 words, CPU-time: 0.00 seconds. A level shift of 0.40 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.04141099 -0.01656439 -551.44076199 -0.01656439 -0.68790459 0.41D-01 0.16D+00 0.20 2 1 1 1.20108275 -0.76722392 -552.19142152 -0.75065953 0.00087080 0.42D-04 0.74D-04 0.70 3 1 1 1.19984408 -0.76701334 -552.19121094 0.00021058 -0.00018908 0.29D-06 0.86D-07 1.20 4 1 1 1.19990544 -0.76703867 -552.19123627 -0.00002533 0.00000260 0.58D-09 0.94D-09 1.69 5 1 1 1.19990448 -0.76703828 -552.19123588 0.00000039 -0.00000058 0.72D-11 0.23D-11 2.17 6 1 1 1.19990461 -0.76703834 -552.19123594 -0.00000005 0.00000001 0.25D-13 0.36D-13 2.66 Energies without level shift correction: 6 1 1 1.19990461 -0.68707649 -552.11127409 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00199024 0.00088308 Space S -0.09791164 0.04070426 Space P -0.58717461 0.15831727 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.1% S 6.4% 3.0% P 1.1% 65.8% 12.0% Initialization: 4.5% Other: 6.0% Total CPU: 2.7 seconds ===================================== gnormi= 1.00088308 gnorms= 0.04070426 gnormp= 0.15831727 gnorm= 1.19990461 ecorri= -0.00199024 ecorrs= -0.09791164 ecorrp= -0.58717461 ecorr= -0.76703834 Reference coefficients greater than 0.0500000 ============================================= 222222220222220 0.9605986 222222222222200 -0.1586984 2222222/\2222/\ -0.1224520 222222/2/2222\\ 0.0901507 222222/2\2222/\ 0.0749576 222222220222202 -0.0667128 222222200222222 -0.0617555 222222202222220 -0.0601232 222222/\0222222 -0.0587878 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 0.00088308 -0.00199024 0.76259460 Singles 0.04070426 -0.09791164 -0.21861316 Pairs 0.15831727 -0.58717461 -1.31101978 Total 1.19990461 -0.68707649 -0.76703834 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.42419760 Nuclear energy 202.70065094 Kinetic energy 551.67434494 One electron energy -1158.76119794 Two electron energy 403.86931106 Virial quotient -1.00093695 Correlation energy -0.76703834 !RSPT2 STATE 1.1 Energy -552.191235936976 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.38191513 Dipole moment /Debye 0.00000000 0.00000000 -0.97066785 !RSPT expec <1.1|H|1.1> -552.085167481488 Correlation energy -0.79310081 !RSPT3 STATE 1.1 Energy -552.217298407655 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1900.36 500 700 610 900 950 970 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 * 112.72 16.72 17.28 16.74 20.75 8.26 32.83 0.01 REAL TIME * 124.06 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= 0.40 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 1 Singlet Number of electrons: 44 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 25 conf 28 CSFs N elec internal: 1170 conf 1725 CSFs N-1 el internal: 2151 conf 5475 CSFs N-2 el internal: 1930 conf 7815 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: 8 Number of core orbitals: 9 ( 5 1 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 302 ( 102 54 97 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 2 -551.19958251 1 -551.42419760 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.45D-02 Number of N-2 electron functions: 225 Number of N-1 electron functions: 5475 Number of internal configurations: 679 Number of singly external configurations: 327600 Number of doubly external configurations: 2596290 Total number of contracted configurations: 2924569 Total number of uncontracted configurations: 94354367 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.22D-01 FXMAX= 0.60D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23873784 Zeroth-order valence energy: -10.52871004 Zeroth-order total energy: -451.06679694 First-order energy: -100.13278557 Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 303777 words, CPU-time: 0.00 seconds. A level shift of 0.40 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.04447448 -0.01778979 -551.21737231 -0.01778979 -0.69266135 0.44D-01 0.16D+00 0.26 2 1 2 1.20691612 -0.77639181 -551.97597432 -0.75860202 0.00024152 0.39D-04 0.46D-04 0.76 3 1 2 1.20662328 -0.77646902 -551.97605153 -0.00007721 -0.00012263 0.22D-06 0.84D-07 1.25 4 1 2 1.20667289 -0.77648944 -551.97607196 -0.00002043 -0.00000001 0.72D-09 0.88D-09 1.74 5 1 2 1.20667252 -0.77648929 -551.97607181 0.00000015 -0.00000040 0.98D-11 0.31D-11 2.23 6 1 2 1.20667268 -0.77648936 -551.97607187 -0.00000006 -0.00000000 0.44D-13 0.65D-13 2.72 Energies without level shift correction: 6 1 2 1.20667268 -0.69382029 -551.89340280 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00187066 0.00090058 Space S -0.09819860 0.04427710 Space P -0.59375103 0.16149499 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.3% S 5.9% 3.7% P 1.1% 64.0% 12.1% Initialization: 4.0% Other: 5.9% Total CPU: 2.7 seconds ===================================== gnormi= 1.00090058 gnorms= 0.04427710 gnormp= 0.16149499 gnorm= 1.20667268 ecorri= -0.00187066 ecorrs= -0.09819860 ecorrp= -0.59375103 ecorr= -0.77648936 Reference coefficients greater than 0.0500000 ============================================= 2222222/\222220 0.7531662 2222222202222/\ -0.4429391 2222222//2222\\ 0.2510884 222222/\2222220 0.2043988 222222222222200 -0.1996301 222222220222202 0.1354011 222222/2\222220 -0.1338933 222222/2/2222\\ -0.1178795 222222200222222 -0.1125456 2222222/\222202 -0.0837423 222222/\0222222 -0.0766409 222222202222220 0.0742800 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00090058 -0.00187066 0.77230225 Singles 0.04427710 -0.09819859 -0.21979802 Pairs 0.16149499 -0.59375103 -1.32899359 Total 1.20667268 -0.69382028 -0.77648936 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.19958251 Nuclear energy 202.70065094 Kinetic energy 551.97464303 One electron energy -1158.17944040 Two electron energy 403.50271759 Virial quotient -1.00000259 Correlation energy -0.77648936 !RSPT2 STATE 2.1 Energy -551.976071870167 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.28152633 Dipole moment /Debye 0.00000000 0.00000000 -0.71552170 !RSPT expec <2.1|H|2.1> -551.863331147163 Correlation energy -0.80092734 !RSPT3 STATE 2.1 Energy -552.000509853530 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1900.36 500 700 610 900 950 970 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 RS3 MULTI INT RESTART CPU TIMES * 129.50 16.78 16.72 17.28 16.74 20.75 8.26 32.83 0.01 REAL TIME * 141.72 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= 0.40 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 1 Singlet Number of electrons: 44 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 25 conf 28 CSFs N elec internal: 1170 conf 1725 CSFs N-1 el internal: 2151 conf 5475 CSFs N-2 el internal: 1930 conf 7815 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: 8 Number of core orbitals: 9 ( 5 1 3 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 302 ( 102 54 97 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 3 -551.11962538 2 -551.19958251 1 -551.42419760 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.42D-01 Number of N-2 electron functions: 225 Number of N-1 electron functions: 5475 Number of internal configurations: 679 Number of singly external configurations: 327600 Number of doubly external configurations: 2596290 Total number of contracted configurations: 2924569 Total number of uncontracted configurations: 94354367 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.19D-01 FXMAX= 0.12D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 202.70065094 Core energy: -643.23873784 Zeroth-order valence energy: -10.49515925 Zeroth-order total energy: -451.03324615 First-order energy: -100.08637924 Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 303777 words, CPU-time: 0.00 seconds. A level shift of 0.40 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 3 1.05022165 -0.02008866 -551.13971404 -0.02008866 -0.70398353 0.50D-01 0.16D+00 0.29 2 1 3 1.21328445 -0.79016530 -551.90979069 -0.77007664 0.00059484 0.86D-04 0.71D-04 0.78 3 1 3 1.21357216 -0.79061807 -551.91024345 -0.00045277 -0.00018970 0.52D-06 0.24D-06 1.27 4 1 3 1.21367881 -0.79066213 -551.91028751 -0.00004406 0.00000182 0.38D-08 0.20D-08 1.77 5 1 3 1.21367998 -0.79066261 -551.91028799 -0.00000048 -0.00000084 0.36D-10 0.19D-10 2.27 6 1 3 1.21368045 -0.79066280 -551.91028818 -0.00000019 0.00000000 0.42D-12 0.21D-12 2.76 Energies without level shift correction: 6 1 3 1.21368045 -0.70519062 -551.82481600 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00180663 0.00086455 Space S -0.10597308 0.04959263 Space P -0.59741090 0.16322327 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.0% S 7.2% 3.6% P 1.1% 62.7% 11.2% Initialization: 4.3% Other: 5.8% Total CPU: 2.8 seconds ===================================== gnormi= 1.00086455 gnorms= 0.04959263 gnormp= 0.16322327 gnorm= 1.21368045 ecorri= -0.00180663 ecorrs= -0.10597308 ecorrp= -0.59741090 ecorr= -0.79066280 Reference coefficients greater than 0.0500000 ============================================= 222222222222200 0.5163851 222222/2\222220 0.4999852 2222222/\222220 0.4770886 2222222202222/\ 0.3344257 222222202222220 -0.2152889 222222220222202 -0.1595979 2222222022222/\ -0.1287233 222222/2\2222/\ -0.1129653 222222/\0222222 0.0788248 222222022222220 -0.0784022 222222/2/2222\\ 0.0716022 222222/\22222/\ -0.0645732 222222/0\222222 -0.0602730 222222//22222\\ -0.0514217 RESULTS FOR STATE 3.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00086455 -0.00180663 0.78661158 Singles 0.04959263 -0.10597308 -0.23763496 Pairs 0.16322327 -0.59741089 -1.33963941 Total 1.21368045 -0.70519060 -0.79066280 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -551.11962538 Nuclear energy 202.70065094 Kinetic energy 552.03600293 One electron energy -1157.84414837 Two electron energy 403.23320925 Virial quotient -0.99977227 Correlation energy -0.79066280 !RSPT2 STATE 3.1 Energy -551.910288178132 Properties without orbital relaxation: !RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 0.10616140 Dipole moment /Debye 0.00000000 0.00000000 0.26981770 !RSPT expec <3.1|H|3.1> -551.789877021355 Correlation energy -0.81347132 !RSPT3 STATE 3.1 Energy -551.933096699486 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1900.36 500 700 610 900 950 970 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 RS3 RS3 MULTI INT RESTART CPU TIMES * 146.30 16.80 16.78 16.72 17.28 16.74 20.75 8.26 32.83 0.01 REAL TIME * 159.40 SEC DISK USED * 6.08 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -551.933096699486 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -551.93309670 -552.00050985 -552.21729841 -551.93983811 -552.00564257 -552.21779695 -551.11962538 ********************************************************************************************************************************** Molpro calculation terminated