Working directory : /state/partition1/1198743/molpro.oBrf6VhpxU/ Global scratch directory : /state/partition1/1198743/molpro.oBrf6VhpxU/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1198743/molpro.oBrf6VhpxU/ id : irsamc Nodes nprocs compute-1-4.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 ***,thioacetone, CASPT3(6,7)/aug-cc-pVTZ 1A1,1B2,2B2 calculation including sigma and memory,2000,m file,2,thioacet_sa3cas7_avtz_b2.wfu GEOMTYP=xyz BOHR GEOMETRY={ 10 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 0.00000000 0.68476030 C 0.00000000 2.38541696 2.20685096 C 0.00000000 -2.38541696 2.20685096 S 0.00000000 0.00000000 -2.39920303 H 0.00000000 4.04609254 1.00090614 H 0.00000000 -4.04609254 1.00090614 H 1.65894780 2.42602225 3.43712000 H -1.65894780 2.42602225 3.43712000 H 1.65894780 -2.42602225 3.43712000 H -1.65894780 -2.42602225 3.43712000} BASIS=AVTZ INT {MULTI occ,13,4,6,1 closed,9,2,5,1 wf,40,1,0 wf,40,3,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,40,1,0} {RS3,shift=0.3 wf,40,3,0} {RS3,shift=0.3 wf,40,3,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,40,1,0} {RS3,shift=0.3,ipea=0.25 wf,40,3,0} {RS3,shift=0.3,ipea=0.25 wf,40,3,0 state,1,2} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.13 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * thioacetone, CASPT3(6,7)/aug-cc-pVTZ 1A1,1B2,2B2 calculation including 64 bit serial version DATE: 09-Feb-22 TIME: 11:45:27 ********************************************************************************************************************************** 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 thioacet_sa3cas7_avtz_b2.wfu assigned. Implementation=df Size= 20.06 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 = 40.00000000 _PROGRAM = MULTI _DMX(2:3) = 0.00000000 0.00000000 _DMY(2:3) = 0.00000000 0.00000000 _DMZ(1:3) = 1.55715126 -0.15262471 1.19136665 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 1.27661758 _HOMO = 6.30000000 _EHOMO = -0.32880957 _LUMO = 4.20000000 _ELUMO = 0.07752706 _ENERGY(1:3) = -514.70601004 -514.52952393 -514.50119645 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 153.01359058 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 03-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/THIOACETONE/molpro.xml _PGROUP = C2v _TIME = 12:59:27 _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) = -15.49722176 -15.49722176 -15.49722176 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = 7.95381712 7.95381712 7.95381712 _TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:3) = 0.50262456 -0.23529333 -0.00000000 _TRDMZ(1:3) = -0.00000000 -0.00000000 -4.01394475 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.06 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.19 0.02 REAL TIME * 0.42 SEC DISK USED * 31.55 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 0.000000000 0.684760300 2 C 6.00 0.000000000 2.385416960 2.206850960 3 C 6.00 0.000000000 -2.385416960 2.206850960 4 S 16.00 0.000000000 0.000000000 -2.399203030 5 H 1.00 0.000000000 4.046092540 1.000906140 6 H 1.00 0.000000000 -4.046092540 1.000906140 7 H 1.00 1.658947800 2.426022250 3.437120000 8 H 1.00 -1.658947800 2.426022250 3.437120000 9 H 1.00 1.658947800 -2.426022250 3.437120000 10 H 1.00 -1.658947800 -2.426022250 3.437120000 Bond lengths in Bohr (Angstrom) 1-2 2.829659706 1-3 2.829659706 1-4 3.083963330 2-5 2.052351405 2-7 2.065748897 ( 1.497391431) ( 1.497391431) ( 1.631963114) ( 1.086057592) ( 1.093147240) 2- 8 2.065748897 3- 6 2.052351405 3- 9 2.065748897 3-10 2.065748897 ( 1.093147240) ( 1.086057592) ( 1.093147240) ( 1.093147240) Bond angles 1-2-5 111.47250257 1-2-7 109.68955013 1-2-8 109.68955013 1-3-6 111.47250257 1- 3- 9 109.68955013 1- 3-10 109.68955013 2- 1- 3 114.91760385 2- 1- 4 122.54119807 3-1-4 122.54119807 5-2-7 109.51408728 5-2-8 109.51408728 6-3-9 109.51408728 6- 3-10 109.51408728 7- 2- 8 106.84918407 9- 3-10 106.84918407 NUCLEAR CHARGE: 40 NUMBER OF PRIMITIVE AOS: 447 NUMBER OF SYMMETRY AOS: 399 NUMBER OF CONTRACTIONS: 326 ( 109A1 + 69B1 + 92B2 + 56A2 ) NUMBER OF INNER CORE ORBITALS: 1 ( 1A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 7 ( 4A1 + 1B1 + 2B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 22 ( 9A1 + 4B1 + 7B2 + 2A2 ) NUCLEAR REPULSION ENERGY 153.01359058 Eigenvalues of metric 1 0.222E-04 0.395E-04 0.480E-04 0.798E-04 0.108E-03 0.124E-03 0.563E-03 0.598E-03 2 0.786E-04 0.622E-03 0.736E-03 0.827E-03 0.119E-02 0.279E-02 0.378E-02 0.409E-02 3 0.115E-04 0.232E-04 0.259E-04 0.108E-03 0.148E-03 0.342E-03 0.527E-03 0.763E-03 4 0.583E-04 0.275E-03 0.572E-03 0.788E-03 0.178E-02 0.293E-02 0.433E-02 0.485E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2201.223 MB (compressed) written to integral file ( 60.6%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 359679952. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 31995315 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 453795560. AND WROTE 356287390. INTEGRALS IN 1025 RECORDS. CPU TIME: 10.98 SEC, REAL TIME: 17.01 SEC SORT2 READ 356287390. AND WROTE 359679952. INTEGRALS IN 8397 RECORDS. CPU TIME: 13.84 SEC, REAL TIME: 18.43 SEC FILE SIZES: FILE 1: 2233.6 MBYTE, FILE 4: 4299.2 MBYTE, TOTAL: 6532.8 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1775.80 500 700 610 900 950 970 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 20.06 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 53.30 53.10 0.02 REAL TIME * 102.56 SEC DISK USED * 6.10 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: 17 ( 9 2 5 1 ) Number of active orbitals: 7 ( 4 2 1 0 ) Number of external orbitals: 302 ( 96 65 86 55 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 152 (321 determinants, 1225 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=3 Number of states: 2 Number of CSFs: 108 (304 determinants, 1225 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: 0.33333 Weight factors for state symmetry 2: 0.33333 0.33333 Number of orbital rotations: 2124 ( 45 closed/active, 1479 closed/virtual, 0 active/active, 600 active/virtual ) Total number of variables: 3053 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 11 8 0 -514.57891014 -514.57891014 -0.00000000 0.00000063 0.00000001 0.00000000 0.28E-04 8.73 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.24E-08) Final energy: -514.57891014 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s 1.00002 2.1 2.00000 0.00000 1 1 s 1.00005 3.1 2.00000 0.00000 2 1 s 1.00093 4.1 2.00000 0.00000 4 2 s 0.99871 5.1 2.00000 0.00000 4 1 pz 0.99673 6.1 2.00000 0.00000 1 2 s 0.49450 2 2 s 0.64309 4 3 s 0.27036 7 1 s 0.30936 7.1 2.00000 0.00000 2 2 s -0.29899 4 3 s 0.90297 8.1 2.00000 0.00000 1 2 s -0.51406 1 1 pz -0.28313 2 2 s 0.29245 2 1 py 0.51214 5 1 s 0.43924 7 1 s 0.39501 9.1 2.00000 0.00000 2 1 pz 0.61201 2 1 py -0.25683 5 1 s -0.62207 5 3 s 0.28674 7 1 s 0.53094 10.1 1.00000 0.00000 1 2 s 0.40279 1 1 pz -0.58104 1 3 pz 0.29679 4 2 pz 0.72643 11.1 1.00000 0.00000 1 4 s -0.44016 1 5 s -1.66321 1 3 pz 0.75312 1 4 pz 0.70266 2 4 s -1.23750 2 5 s -1.46648 2 3 pz -0.40630 2 4 pz -0.74431 4 5 s 0.50773 4 6 s 1.69451 4 4 pz 0.55284 4 5 pz 0.77360 5 4 s -0.79802 7 3 s 1.02630 7 4 s 1.67435 12.1 1.00000 0.00000 1 4 s -0.28444 1 5 s -2.29489 1 3 pz 1.69274 1 4 pz 2.03927 1 3 d0 -0.47833 2 4 s -0.74134 2 5 s -0.67567 2 3 py 0.91899 2 4 pz -0.40071 2 4 py 0.92127 4 5 s 1.47847 4 6 s 4.44032 4 4 pz 1.23336 4 5 pz 1.34082 4 3 d0 0.30235 5 3 s -1.42269 5 4 s -1.82389 5 3 py 0.27446 7 3 s 0.67373 7 4 s 0.56235 13.1 1.00000 0.00000 1 2 s -0.79867 1 4 s -0.49111 1 1 pz 1.00807 1 3 pz -0.27997 4 3 s 0.43956 4 5 s 0.42962 4 2 pz 1.44197 1.2 2.00000 0.00000 4 1 px 0.99802 2.2 2.00000 0.00000 2 1 px 0.64844 7 1 s 0.80518 7 3 s -0.44524 3.2 1.00000 0.00000 1 1 px 0.45278 4 2 px 0.80221 4.2 1.00000 0.00000 1 1 px 0.88548 4 2 px -0.88914 7 1 s -0.25406 1.3 2.00000 0.00000 2 1 s 1.00027 2.3 2.00000 0.00000 4 1 py 0.99659 3.3 2.00000 0.00000 1 1 py 0.28509 2 2 s 0.80257 5 1 s 0.36321 7 1 s 0.46169 4.3 2.00000 0.00000 1 1 py -0.48806 2 4 s 0.33917 2 1 pz 0.61143 7 1 s 0.58933 7 3 s -0.31702 5.3 2.00000 0.00000 1 1 py -0.41151 2 4 s 0.35906 2 1 py 0.65892 5 1 s 0.72424 5 3 s -0.34352 6.3 1.00000 0.00000 4 2 py 0.98964 1.4 2.00000 0.00000 2 1 px 0.68773 7 1 s 0.85307 7 3 s -0.37774 CI Coefficients of symmetry 1 ============================= 2000 20 2 0.96941039 2000 02 2 -0.16252847 2000 ba 2 -0.07791386 2000 ab 2 0.07791386 0002 20 2 -0.07121074 b00a ab 2 -0.06335715 a00b ba 2 -0.06335715 Energy: -514.70601018 CI Coefficients of symmetry 3 ============================= 2b00 20 a -0.45424649 0.51799199 2a00 20 b 0.45424649 -0.51799199 20a0 20 b -0.51792861 -0.45454685 20b0 20 a 0.51792861 0.45454685 20b0 02 a -0.07684802 -0.07158273 20a0 02 b 0.07684802 0.07158273 2b00 02 a 0.05913922 -0.06982733 2a00 02 b -0.05913922 0.06982733 Energy: -514.52952386 -514.50119639 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -514.706010182531 Nuclear energy 153.01359058 Kinetic energy 515.48054195 One electron energy -1012.74290218 Two electron energy 345.02330142 Virial ratio 1.99849746 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 1.55714383 Dipole moment /Debye 0.00000000 0.00000000 3.95760561 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -514.529523855150 Nuclear energy 153.01359058 Kinetic energy 514.02486152 One electron energy -1005.31240487 Two electron energy 337.76929044 Virial ratio 2.00098179 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.15261413 Dipole moment /Debye 0.00000000 0.00000000 -0.38788102 Results for state 2.3 ===================== !MCSCF STATE 2.3 Energy -514.501196385057 Nuclear energy 153.01359058 Kinetic energy 513.97094620 One electron energy -1004.45407718 Two electron energy 336.93929022 Virial ratio 2.00103167 !MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 1.19159229 Dipole moment /Debye 0.00000000 0.00000000 3.02852714 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> 1.557143829203 au = 3.957605613426 Debye !MCSCF expec <1.3|DMZ|1.3> -0.152614129506 au = -0.387881019271 Debye !MCSCF expec <2.3|DMZ|2.3> 1.191592291414 au = 3.028527136013 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMY|1.3> -0.502625080579 au = -1.277461852299 Debye !MCSCF trans <1.1|DMY|2.3> -0.235283047772 au = -0.597990688556 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -92.06221 4 1 s 1.00002 2.1 2.00000 -11.37494 1 1 s 1.00005 3.1 2.00000 -11.28206 2 1 s 1.00093 4.1 2.00000 -9.06317 4 2 s 0.99871 5.1 2.00000 -6.74182 4 1 pz 0.99673 6.1 2.00000 -1.13176 1 2 s 0.49450 2 2 s 0.64309 4 3 s 0.27036 7 1 s 0.30936 7.1 2.00000 -0.97060 2 2 s -0.29899 4 3 s 0.90297 8.1 2.00000 -0.75683 1 2 s -0.51406 1 1 pz -0.28313 2 2 s 0.29245 2 1 py 0.51214 5 1 s 0.43924 7 1 s 0.39501 9.1 2.00000 -0.63149 2 1 pz 0.61201 2 1 py -0.25683 5 1 s -0.62207 5 3 s 0.28674 7 1 s 0.53094 10.1 1.97220 -0.71452 1 2 s 0.40226 1 1 pz -0.58047 1 3 pz 0.29250 4 2 pz 0.72745 11.1 0.33354 0.00716 1 3 pz -0.44400 1 4 pz -0.69836 2 4 s -0.52137 2 5 s -0.74241 2 3 pz -0.28680 2 3 py -0.38455 2 4 pz -0.34150 2 4 py -0.45189 4 5 s -0.51247 4 6 s -1.39398 4 4 pz -0.32214 5 3 s 0.80025 5 4 s 0.49033 7 3 s 0.39579 7 4 s 0.97639 12.1 0.33344 0.03189 1 4 s -0.48508 1 5 s -2.83092 1 3 pz 1.80404 1 4 pz 2.04294 1 3 d0 -0.42918 2 4 s -1.34800 2 5 s -1.43712 2 3 pz -0.29320 2 3 py 0.86625 2 4 pz -0.77543 2 4 py 0.81678 4 5 s 1.46941 4 6 s 4.54253 4 4 pz 1.31283 4 5 pz 1.53442 4 3 d0 0.31993 5 3 s -1.18149 5 4 s -1.93260 7 3 s 1.16354 7 4 s 1.47636 13.1 0.02693 0.44015 1 2 s -0.80004 1 4 s -0.50235 1 1 pz 1.01058 4 3 s 0.44090 4 5 s 0.45425 4 2 pz 1.44267 1.2 2.00000 -6.74139 4 1 px 0.99802 2.2 2.00000 -0.63981 2 1 px 0.64844 7 1 s 0.80518 7 3 s -0.44524 3.2 1.92908 -0.47974 1 1 px 0.42828 4 2 px 0.82633 4.2 0.07184 0.06630 1 1 px 0.89759 4 2 px -0.86676 7 1 s -0.25723 1.3 2.00000 -11.28208 2 1 s 1.00027 2.3 2.00000 -6.74159 4 1 py 0.99659 3.3 2.00000 -1.00946 1 1 py 0.28509 2 2 s 0.80257 5 1 s 0.36321 7 1 s 0.46169 4.3 2.00000 -0.65269 1 1 py -0.48806 2 4 s 0.33917 2 1 pz 0.61143 7 1 s 0.58933 7 3 s -0.31702 5.3 2.00000 -0.56988 1 1 py -0.41151 2 4 s 0.35906 2 1 py 0.65892 5 1 s 0.72424 5 3 s -0.34352 6.3 1.33297 -0.32445 4 2 py 0.98964 1.4 2.00000 -0.59526 2 1 px 0.68773 7 1 s 0.85307 7 3 s -0.37774 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 ============================= 2000 20 2 0.96416986 2000 02 2 -0.15737386 2000 ba 2 -0.10893428 2000 ab 2 0.10893428 0002 20 2 -0.07107601 b00a ab 2 -0.06275605 a00b ba 2 -0.06275605 Energy: -514.70601018 CI Coefficients of symmetry 3 ============================= 2a00 20 b -0.67786505 -0.13020705 2b00 20 a 0.67786505 0.13020705 20b0 20 a -0.12856622 0.67719211 20a0 20 b 0.12856622 -0.67719211 20a0 02 b -0.02358652 0.09968388 20b0 02 a 0.02358652 -0.09968388 2a00 02 b 0.09506141 0.01221096 2b00 02 a -0.09506141 -0.01221096 0b02 20 a -0.05122116 -0.00985564 0a02 20 b 0.05122116 0.00985564 00b2 20 a 0.00970757 -0.05113098 00a2 20 b -0.00970757 0.05113098 Energy: -514.52952386 -514.50119639 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1869.60 500 700 610 900 950 970 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 20.07 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 67.93 14.63 53.10 0.02 REAL TIME * 118.61 SEC DISK USED * 6.10 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: 40 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 127 conf 152 CSFs N elec internal: 19959 conf 50764 CSFs N-1 el internal: 18284 conf 69520 CSFs N-2 el internal: 7910 conf 38656 CSFs Number of electrons in valence space: 24 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 8 ( 5 1 2 0 ) Number of closed-shell orbitals: 9 ( 4 1 3 1 ) Number of active orbitals: 7 ( 4 2 1 0 ) Number of external orbitals: 302 ( 96 65 86 55 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 4.29 sec, npass= 1 Memory used: 4.02 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -514.70601018 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.36D-04 Number of N-2 electron functions: 255 Number of N-1 electron functions: 69520 Number of internal configurations: 12998 Number of singly external configurations: 5341756 Number of doubly external configurations: 2941716 Total number of contracted configurations: 8296470 Total number of uncontracted configurations: 450625698 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.14D+00 FXMAX= 0.41D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 153.01359058 Core energy: -574.89860440 Zeroth-order valence energy: -14.90080599 Zeroth-order total energy: -436.78581982 First-order energy: -77.92019037 Diagonal Coupling coefficients finished. Storage: 6382236 words, CPU-Time: 0.24 seconds. Energy denominators for pairs finished in 0 passes. Storage: 846576 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 1.04316551 -0.01294965 -514.71895984 -0.01294965 -0.61227121 0.43D-01 0.15D+00 8.57 2 1 1 1.18958580 -0.65586158 -515.36187176 -0.64291192 0.00214297 0.98D-03 0.87D-03 14.81 3 1 1 1.18184625 -0.65699748 -515.36300766 -0.00113590 -0.00207290 0.49D-04 0.20D-04 21.03 4 1 1 1.18275051 -0.65737253 -515.36338271 -0.00037505 0.00023064 0.25D-05 0.10D-05 27.26 5 1 1 1.18270429 -0.65736337 -515.36337355 0.00000916 -0.00007715 0.16D-06 0.52D-07 33.47 6 1 1 1.18272050 -0.65736846 -515.36337864 -0.00000509 0.00001222 0.10D-07 0.33D-08 39.67 7 1 1 1.18271977 -0.65736825 -515.36337843 0.00000021 -0.00000374 0.72D-09 0.22D-09 45.87 8 1 1 1.18272034 -0.65736843 -515.36337861 -0.00000018 0.00000071 0.54D-10 0.15D-10 52.07 Energies without level shift correction: 8 1 1 1.18272034 -0.60255232 -515.30856251 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00537329 0.00309174 Space S -0.08825417 0.03957767 Space P -0.50892487 0.14005093 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.2% S 11.2% 8.0% P 0.2% 60.2% 2.2% Initialization: 12.0% Other: 2.9% Total CPU: 52.1 seconds ===================================== gnormi= 1.00309174 gnorms= 0.03957767 gnormp= 0.14005093 gnorm= 1.18272034 ecorri= -0.00537329 ecorrs= -0.08825417 ecorrp= -0.50892487 ecorr= -0.65736843 Reference coefficients greater than 0.0500000 ============================================= 2222200022022222 0.9641699 2222200020222222 -0.1573738 222220002/\22222 0.1540564 2222/00\2/\22222 0.1065852 2222000222022222 -0.0710760 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 0.00309174 -0.00537327 0.64564390 Singles 0.03957767 -0.08825400 -0.19256568 Pairs 0.14005093 -0.50892476 -1.11044665 Total 1.18272034 -0.60255203 -0.65736843 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -514.70601018 Nuclear energy 153.01359058 Kinetic energy 515.23109797 One electron energy -1011.11365884 Two electron energy 342.73668965 Virial quotient -1.00025674 Correlation energy -0.65736843 !RSPT2 STATE 1.1 Energy -515.363378608450 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 1.31380428 Dipole moment /Debye 0.00000000 0.00000000 3.33913869 !RSPT expec <1.1|H|1.1> -515.291974172990 Correlation energy -0.69303136 !RSPT3 STATE 1.1 Energy -515.399041538775 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1869.60 500 700 610 900 950 970 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 20.07 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 270.36 202.43 14.63 53.10 0.02 REAL TIME * 326.47 SEC DISK USED * 6.10 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 3 Singlet Number of electrons: 40 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 68 conf 108 CSFs N elec internal: 15909 conf 42259 CSFs N-1 el internal: 12884 conf 57928 CSFs N-2 el internal: 4622 conf 35182 CSFs Number of electrons in valence space: 24 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 8 ( 5 1 2 0 ) Number of closed-shell orbitals: 9 ( 4 1 3 1 ) Number of active orbitals: 7 ( 4 2 1 0 ) Number of external orbitals: 302 ( 96 65 86 55 ) 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -514.52952386 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.62D-04 Number of N-2 electron functions: 255 Number of N-1 electron functions: 57928 Number of internal configurations: 10576 Number of singly external configurations: 4423784 Number of doubly external configurations: 2941414 Total number of contracted configurations: 7375774 Total number of uncontracted configurations: 409554386 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.15D+00 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 153.01359058 Core energy: -574.89860440 Zeroth-order valence energy: -17.33190114 Zeroth-order total energy: -439.21691496 First-order energy: -75.31260890 Diagonal Coupling coefficients finished. Storage: 5102489 words, CPU-Time: 0.19 seconds. Energy denominators for pairs finished in 0 passes. Storage: 791540 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 1.03859703 -0.01157911 -514.54110296 -0.01157911 -0.56508453 0.39D-01 0.13D+00 2.57 2 1 1 1.17537669 -0.62927780 -515.15880165 -0.61769869 -0.00219049 0.42D-03 0.22D-03 7.86 3 1 1 1.17946021 -0.63226701 -515.16179087 -0.00298922 -0.00113535 0.14D-04 0.35D-05 13.14 4 1 1 1.17983098 -0.63242408 -515.16194794 -0.00015707 -0.00006809 0.50D-06 0.18D-06 18.42 5 1 1 1.17989715 -0.63244580 -515.16196966 -0.00002172 -0.00003109 0.26D-07 0.80D-08 23.67 6 1 1 1.17990841 -0.63244923 -515.16197309 -0.00000343 -0.00000322 0.14D-08 0.51D-09 28.92 7 1 1 1.17991115 -0.63245007 -515.16197393 -0.00000084 -0.00000120 0.89D-10 0.32D-10 34.16 8 1 1 1.17991171 -0.63245023 -515.16197408 -0.00000015 -0.00000017 0.60D-11 0.23D-11 39.39 Energies without level shift correction: 8 1 1 1.17991171 -0.57847671 -515.10800057 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00648705 0.00401893 Space S -0.09032409 0.04142384 Space P -0.48166557 0.13446893 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.0% S 12.2% 9.6% P 0.2% 66.6% 2.7% Initialization: 1.2% Other: 3.4% Total CPU: 39.4 seconds ===================================== gnormi= 1.00401893 gnorms= 0.04142384 gnormp= 0.13446893 gnorm= 1.17991171 ecorri= -0.00648705 ecorrs= -0.09032409 ecorrp= -0.48166557 ecorr= -0.63245023 Reference coefficients greater than 0.0500000 ============================================= 22222/00220222\2 0.9586460 222220/0220222\2 -0.1818195 22222/00202222\2 -0.1344370 2222//0\2/\222\2 -0.0746904 22220/02220222\2 -0.0724374 2222//0\2\/222\2 0.0581227 22222/002/\222\2 -0.0558616 22222/002\/222\2 -0.0548434 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00401893 -0.00648703 0.61826550 Singles 0.04142384 -0.09032402 -0.19750309 Pairs 0.13446893 -0.48166554 -1.05321263 Total 1.17991171 -0.57847660 -0.63245023 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -514.52952386 Nuclear energy 153.01359058 Kinetic energy 514.60712998 One electron energy -1005.61305865 Two electron energy 337.43749399 Virial quotient -1.00107819 Correlation energy -0.63245023 !RSPT2 STATE 1.3 Energy -515.161974080391 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.01331514 Dipole moment /Debye 0.00000000 0.00000000 -0.03384150 !RSPT expec <1.3|H|1.3> -515.091863402578 Correlation energy -0.66351106 !RSPT3 STATE 1.3 Energy -515.193034913744 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1869.60 500 700 610 900 950 970 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 20.07 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 435.59 165.23 202.43 14.63 53.10 0.02 REAL TIME * 495.88 SEC DISK USED * 6.10 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 3 Singlet Number of electrons: 40 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 68 conf 108 CSFs N elec internal: 15909 conf 42259 CSFs N-1 el internal: 12884 conf 57928 CSFs N-2 el internal: 4622 conf 35182 CSFs Number of electrons in valence space: 24 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 8 ( 5 1 2 0 ) Number of closed-shell orbitals: 9 ( 4 1 3 1 ) Number of active orbitals: 7 ( 4 2 1 0 ) Number of external orbitals: 302 ( 96 65 86 55 ) 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -514.50119639 1 -514.52952386 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.56D-03 Number of N-2 electron functions: 255 Number of N-1 electron functions: 57928 Number of internal configurations: 10576 Number of singly external configurations: 4423784 Number of doubly external configurations: 2941414 Total number of contracted configurations: 7375774 Total number of uncontracted configurations: 409554386 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.16D+00 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 153.01359058 Core energy: -574.89860440 Zeroth-order valence energy: -17.78661497 Zeroth-order total energy: -439.67162879 First-order energy: -74.82956759 Diagonal Coupling coefficients finished. Storage: 5102489 words, CPU-Time: 0.18 seconds. Energy denominators for pairs finished in 0 passes. Storage: 791540 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.03911541 -0.01173462 -514.51293101 -0.01173462 -0.55912220 0.39D-01 0.13D+00 3.75 2 1 2 1.17188330 -0.62355033 -515.12474671 -0.61181570 -0.00223220 0.44D-03 0.22D-03 9.02 3 1 2 1.17663915 -0.62678282 -515.12797921 -0.00323250 -0.00114547 0.15D-04 0.37D-05 14.28 4 1 2 1.17704147 -0.62695175 -515.12814814 -0.00016893 -0.00007312 0.58D-06 0.21D-06 19.54 5 1 2 1.17711307 -0.62697532 -515.12817170 -0.00002356 -0.00003239 0.34D-07 0.10D-07 24.79 6 1 2 1.17712607 -0.62697929 -515.12817568 -0.00000397 -0.00000365 0.20D-08 0.76D-09 30.04 7 1 2 1.17712930 -0.62698028 -515.12817667 -0.00000099 -0.00000131 0.15D-09 0.52D-10 35.28 8 1 2 1.17713002 -0.62698048 -515.12817687 -0.00000020 -0.00000021 0.11D-10 0.46D-11 40.52 Energies without level shift correction: 8 1 2 1.17713002 -0.57384148 -515.07503786 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00667896 0.00417814 Space S -0.09124826 0.04205095 Space P -0.47591426 0.13090092 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.8% S 11.8% 9.3% P 0.2% 64.7% 2.8% Initialization: 1.2% Other: 3.2% Total CPU: 40.5 seconds ===================================== gnormi= 1.00417814 gnorms= 0.04205095 gnormp= 0.13090092 gnorm= 1.17713002 ecorri= -0.00667896 ecorrs= -0.09124826 ecorrp= -0.47591426 ecorr= -0.62698048 Reference coefficients greater than 0.0500000 ============================================= 222220/0220222\2 0.9576943 22222/00220222\2 0.1841406 222220/0202222\2 -0.1409743 2222/0/\2/\222\2 -0.0759287 222200/2220222\2 -0.0723101 222220/02\/222\2 -0.0681798 2222/0/\2\/222\2 0.0581294 2222/0\/2/\222\2 -0.0504353 RESULTS FOR STATE 2.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00417814 -0.00667894 0.61238545 Singles 0.04205095 -0.09124818 -0.19939601 Pairs 0.13090092 -0.47591422 -1.03996992 Total 1.17713002 -0.57384134 -0.62698048 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -514.50119639 Nuclear energy 153.01359058 Kinetic energy 514.58815096 One electron energy -1004.85288818 Two electron energy 336.71112074 Virial quotient -1.00104943 Correlation energy -0.62698048 !RSPT2 STATE 2.3 Energy -515.128176866023 Properties without orbital relaxation: !RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 1.27040333 Dipole moment /Debye 0.00000000 0.00000000 3.22883170 !RSPT expec <2.3|H|2.3> -515.061231799622 Correlation energy -0.65923455 !RSPT3 STATE 2.3 Energy -515.160430935300 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1869.60 500 700 610 900 950 970 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 20.07 500 610 700 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 * 601.96 166.36 165.23 202.43 14.63 53.10 0.02 REAL TIME * 665.80 SEC DISK USED * 6.10 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: 40 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 127 conf 152 CSFs N elec internal: 19959 conf 50764 CSFs N-1 el internal: 18284 conf 69520 CSFs N-2 el internal: 7910 conf 38656 CSFs Number of electrons in valence space: 24 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 8 ( 5 1 2 0 ) Number of closed-shell orbitals: 9 ( 4 1 3 1 ) Number of active orbitals: 7 ( 4 2 1 0 ) Number of external orbitals: 302 ( 96 65 86 55 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -514.70601018 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.36D-04 Number of N-2 electron functions: 255 Number of N-1 electron functions: 69520 Number of internal configurations: 12998 Number of singly external configurations: 5341756 Number of doubly external configurations: 2941716 Total number of contracted configurations: 8296470 Total number of uncontracted configurations: 450625698 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.14D+00 FXMAX= 0.41D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 153.01359058 Core energy: -574.89860440 Zeroth-order valence energy: -8.95716746 Zeroth-order total energy: -430.84218129 First-order energy: -83.86382890 Diagonal Coupling coefficients finished. Storage: 6382236 words, CPU-Time: 0.24 seconds. Energy denominators for pairs finished in 0 passes. Storage: 846576 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 1.03754959 -0.01126488 -514.71727506 -0.01126488 -0.60784874 0.38D-01 0.15D+00 2.88 2 1 1 1.18473680 -0.65093597 -515.35694615 -0.63967109 0.00154915 0.67D-03 0.78D-03 9.12 3 1 1 1.17691075 -0.65172537 -515.35773556 -0.00078941 -0.00181175 0.29D-04 0.15D-04 15.35 4 1 1 1.17782253 -0.65208142 -515.35809160 -0.00035604 0.00017241 0.11D-05 0.64D-06 21.58 5 1 1 1.17777731 -0.65207109 -515.35808128 0.00001032 -0.00006010 0.61D-07 0.27D-07 27.79 6 1 1 1.17779235 -0.65207573 -515.35808591 -0.00000464 0.00000807 0.33D-08 0.15D-08 33.99 7 1 1 1.17779195 -0.65207562 -515.35808580 0.00000011 -0.00000257 0.20D-09 0.85D-10 40.20 8 1 1 1.17779238 -0.65207575 -515.35808593 -0.00000013 0.00000041 0.13D-10 0.53D-11 46.40 Energies without level shift correction: 8 1 1 1.17779238 -0.59873803 -515.30474822 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00500226 0.00256949 Space S -0.08519699 0.03548341 Space P -0.50853878 0.13973948 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.6% S 12.6% 9.0% P 0.2% 67.6% 2.4% Initialization: 1.3% Other: 3.4% Total CPU: 46.4 seconds ===================================== gnormi= 1.00256949 gnorms= 0.03548341 gnormp= 0.13973948 gnorm= 1.17779238 ecorri= -0.00500226 ecorrs= -0.08519699 ecorrp= -0.50853878 ecorr= -0.65207575 Reference coefficients greater than 0.0500000 ============================================= 2222200022022222 0.9641699 2222200020222222 -0.1573738 222220002/\22222 0.1540564 2222/00\2/\22222 0.1065852 2222000222022222 -0.0710760 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 0.00256949 -0.00500225 0.64117981 Singles 0.03548341 -0.08519690 -0.18557318 Pairs 0.13973948 -0.50853871 -1.10768238 Total 1.17779238 -0.59873786 -0.65207575 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -514.70601018 Nuclear energy 153.01359058 Kinetic energy 515.31478336 One electron energy -1011.34087933 Two electron energy 342.96920282 Virial quotient -1.00008403 Correlation energy -0.65207575 !RSPT2 STATE 1.1 Energy -515.358085932691 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 1.35612467 Dipole moment /Debye 0.00000000 0.00000000 3.44669934 !RSPT expec <1.1|H|1.1> -515.293233554792 Correlation energy -0.69162715 !RSPT3 STATE 1.1 Energy -515.397637329394 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1869.60 500 700 610 900 950 970 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 20.07 500 610 700 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 * 798.92 196.95 166.36 165.23 202.43 14.63 53.10 0.02 REAL TIME * 867.07 SEC DISK USED * 6.10 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 3 Singlet Number of electrons: 40 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 68 conf 108 CSFs N elec internal: 15909 conf 42259 CSFs N-1 el internal: 12884 conf 57928 CSFs N-2 el internal: 4622 conf 35182 CSFs Number of electrons in valence space: 24 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 8 ( 5 1 2 0 ) Number of closed-shell orbitals: 9 ( 4 1 3 1 ) Number of active orbitals: 7 ( 4 2 1 0 ) Number of external orbitals: 302 ( 96 65 86 55 ) 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -514.52952386 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.62D-04 Number of N-2 electron functions: 255 Number of N-1 electron functions: 57928 Number of internal configurations: 10576 Number of singly external configurations: 4423784 Number of doubly external configurations: 2941414 Total number of contracted configurations: 7375774 Total number of uncontracted configurations: 409554386 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.15D+00 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 153.01359058 Core energy: -574.89860440 Zeroth-order valence energy: -11.63412985 Zeroth-order total energy: -433.51914367 First-order energy: -81.01038018 Diagonal Coupling coefficients finished. Storage: 5102489 words, CPU-Time: 0.18 seconds. Energy denominators for pairs finished in 0 passes. Storage: 791540 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 1.03394166 -0.01018250 -514.53970635 -0.01018250 -0.55865240 0.34D-01 0.13D+00 2.58 2 1 1 1.16742239 -0.61980560 -515.14932946 -0.60962310 -0.00200843 0.33D-03 0.20D-03 7.85 3 1 1 1.17108212 -0.62249871 -515.15202257 -0.00269311 -0.00102953 0.10D-04 0.29D-05 13.11 4 1 1 1.17139704 -0.62263191 -515.15215576 -0.00013319 -0.00005724 0.33D-06 0.13D-06 18.38 5 1 1 1.17144910 -0.62264898 -515.15217283 -0.00001707 -0.00002626 0.16D-07 0.52D-08 23.62 6 1 1 1.17145753 -0.62265154 -515.15217540 -0.00000256 -0.00000251 0.78D-09 0.28D-09 28.87 7 1 1 1.17145944 -0.62265213 -515.15217599 -0.00000059 -0.00000093 0.44D-10 0.16D-10 34.11 8 1 1 1.17145982 -0.62265223 -515.15217608 -0.00000010 -0.00000012 0.27D-11 0.97D-12 39.34 Energies without level shift correction: 8 1 1 1.17145982 -0.57121428 -515.10073814 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00604854 0.00334733 Space S -0.08621097 0.03633719 Space P -0.47895477 0.13177529 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.0% S 12.2% 9.6% P 0.2% 66.6% 2.7% Initialization: 1.2% Other: 3.3% Total CPU: 39.3 seconds ===================================== gnormi= 1.00334733 gnorms= 0.03633719 gnormp= 0.13177529 gnorm= 1.17145982 ecorri= -0.00604854 ecorrs= -0.08621097 ecorrp= -0.47895477 ecorr= -0.62265223 Reference coefficients greater than 0.0500000 ============================================= 22222/00220222\2 0.9586460 222220/0220222\2 -0.1818195 22222/00202222\2 -0.1344370 2222//0\2/\222\2 -0.0746904 22220/02220222\2 -0.0724374 2222//0\2\/222\2 0.0581227 22222/002/\222\2 -0.0558616 22222/002\/222\2 -0.0548434 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00334733 -0.00604852 0.60946573 Singles 0.03633719 -0.08621092 -0.18794852 Pairs 0.13177529 -0.47895475 -1.04416944 Total 1.17145982 -0.57121420 -0.62265223 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -514.52952386 Nuclear energy 153.01359058 Kinetic energy 514.56169328 One electron energy -1005.50810371 Two electron energy 337.34233705 Virial quotient -1.00114755 Correlation energy -0.62265223 !RSPT2 STATE 1.3 Energy -515.152176084733 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 -0.03502603 Dipole moment /Debye 0.00000000 0.00000000 -0.08902147 !RSPT expec <1.3|H|1.3> -515.093691049637 Correlation energy -0.66089923 !RSPT3 STATE 1.3 Energy -515.190423081621 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1869.60 500 700 610 900 950 970 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 20.07 500 610 700 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 * 964.10 165.17 196.95 166.36 165.23 202.43 14.63 53.10 0.02 REAL TIME * 1036.00 SEC DISK USED * 6.10 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 3 Singlet Number of electrons: 40 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 68 conf 108 CSFs N elec internal: 15909 conf 42259 CSFs N-1 el internal: 12884 conf 57928 CSFs N-2 el internal: 4622 conf 35182 CSFs Number of electrons in valence space: 24 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 8 ( 5 1 2 0 ) Number of closed-shell orbitals: 9 ( 4 1 3 1 ) Number of active orbitals: 7 ( 4 2 1 0 ) Number of external orbitals: 302 ( 96 65 86 55 ) 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -514.50119639 1 -514.52952386 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.56D-03 Number of N-2 electron functions: 255 Number of N-1 electron functions: 57928 Number of internal configurations: 10576 Number of singly external configurations: 4423784 Number of doubly external configurations: 2941414 Total number of contracted configurations: 7375774 Total number of uncontracted configurations: 409554386 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.16D+00 FXMAX= 0.20D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 153.01359058 Core energy: -574.89860440 Zeroth-order valence energy: -12.08974243 Zeroth-order total energy: -433.97475625 First-order energy: -80.52644014 Diagonal Coupling coefficients finished. Storage: 5102489 words, CPU-Time: 0.19 seconds. Energy denominators for pairs finished in 0 passes. Storage: 791540 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.03436081 -0.01030824 -514.51150463 -0.01030824 -0.55309746 0.34D-01 0.13D+00 3.76 2 1 2 1.16430179 -0.61458115 -515.11577754 -0.60427291 -0.00202881 0.34D-03 0.20D-03 9.03 3 1 2 1.16866686 -0.61751921 -515.11871559 -0.00293805 -0.00103395 0.11D-04 0.30D-05 14.29 4 1 2 1.16900627 -0.61766099 -515.11885737 -0.00014178 -0.00005991 0.36D-06 0.14D-06 19.55 5 1 2 1.16906126 -0.61767903 -515.11887542 -0.00001805 -0.00002691 0.18D-07 0.61D-08 24.80 6 1 2 1.16907050 -0.61768185 -515.11887823 -0.00000281 -0.00000272 0.96D-09 0.37D-09 30.05 7 1 2 1.16907262 -0.61768250 -515.11887888 -0.00000065 -0.00000098 0.59D-10 0.22D-10 35.29 8 1 2 1.16907306 -0.61768262 -515.11887900 -0.00000012 -0.00000014 0.39D-11 0.15D-11 40.53 Energies without level shift correction: 8 1 2 1.16907306 -0.56696070 -515.06815708 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00621058 0.00345732 Space S -0.08706909 0.03680388 Space P -0.47368103 0.12881186 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.8% S 11.9% 9.3% P 0.2% 64.6% 2.6% Initialization: 1.2% Other: 3.4% Total CPU: 40.5 seconds ===================================== gnormi= 1.00345732 gnorms= 0.03680388 gnormp= 0.12881186 gnorm= 1.16907306 ecorri= -0.00621058 ecorrs= -0.08706909 ecorrp= -0.47368103 ecorr= -0.61768262 Reference coefficients greater than 0.0500000 ============================================= 222220/0220222\2 0.9576943 22222/00220222\2 0.1841406 222220/0202222\2 -0.1409743 2222/0/\2/\222\2 -0.0759287 222200/2220222\2 -0.0723101 222220/02\/222\2 -0.0681798 2222/0/\2\/222\2 0.0581294 2222/0\/2/\222\2 -0.0504353 RESULTS FOR STATE 2.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00345732 -0.00621056 0.60415014 Singles 0.03680388 -0.08706904 -0.18971702 Pairs 0.12881186 -0.47368100 -1.03211574 Total 1.16907306 -0.56696060 -0.61768262 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -514.50119639 Nuclear energy 153.01359058 Kinetic energy 514.53584948 One electron energy -1004.72917805 Two electron energy 336.59670848 Virial quotient -1.00113312 Correlation energy -0.61768262 !RSPT2 STATE 2.3 Energy -515.118879000334 Properties without orbital relaxation: !RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 1.27573623 Dipole moment /Debye 0.00000000 0.00000000 3.24238569 !RSPT expec <2.3|H|2.3> -515.062881646608 Correlation energy -0.65665114 !RSPT3 STATE 2.3 Energy -515.157847521727 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1869.60 500 700 610 900 950 970 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 20.07 500 610 700 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 * 1130.51 166.41 165.17 196.95 166.36 165.23 202.43 14.63 53.10 0.02 REAL TIME * 1206.02 SEC DISK USED * 6.10 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -515.157847521727 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -515.15784752 -515.19042308 -515.39763733 -515.16043094 -515.19303491 -515.39904154 -514.50119639 ********************************************************************************************************************************** Molpro calculation terminated