Working directory : /state/partition1/1198764/molpro.OxN42qFTps/ Global scratch directory : /state/partition1/1198764/molpro.OxN42qFTps/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1198764/molpro.OxN42qFTps/ 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(6,6)/aug-cc-pVTZ 1A1,2A1,3A1 calculation including sigma and memory,2000,m file,2,thioacet_sa3cas6_avtz_a1.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,11,4,7,1 closed,9,2,5,1 wf,40,1,0 state,3 canonical print,orbitals,civector} {RS3,shift=0.3 wf,40,1,0} {RS3,shift=0.3 wf,40,1,0 state,1,2} {RS3,shift=0.3 wf,40,1,0 state,1,3} {RS3,shift=0.3,ipea=0.25 wf,40,1,0} {RS3,shift=0.3,ipea=0.25 wf,40,1,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,40,1,0 state,1,3} Commands initialized (810), CPU time= 0.01 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(6,6)/aug-cc-pVTZ 1A1,2A1,3A1 calculation including 64 bit serial version DATE: 09-Feb-22 TIME: 14:50:54 ********************************************************************************************************************************** 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_sa3cas6_avtz_a1.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) = 1.26983808 -0.05576582 1.87330515 _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) = -514.70982343 -514.48033223 -514.45475201 _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) = -15.58901864 -15.58901864 -15.58901864 _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) = -0.00000000 -0.00000000 -0.00000000 _TRDMZ(1:3) = 0.31067553 -1.30650914 -0.58103167 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 * 0.69 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: 11.04 SEC, REAL TIME: 19.80 SEC SORT2 READ 356287390. AND WROTE 359679952. INTEGRALS IN 8397 RECORDS. CPU TIME: 13.82 SEC, REAL TIME: 16.40 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 * 53.23 53.03 0.02 REAL TIME * 73.81 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: 6 ( 2 2 2 0 ) Number of external orbitals: 303 ( 98 65 85 55 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 3 Number of CSFs: 55 (112 determinants, 400 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.33333 0.33333 0.33333 Number of orbital rotations: 2020 ( 32 closed/active, 1492 closed/virtual, 0 active/active, 496 active/virtual ) Total number of variables: 2356 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 -514.54830256 -514.54830256 0.00000000 0.00000001 0.00000000 0.00000000 0.55E-07 7.31 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.68E-09) Final energy: -514.54830256 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s 1.00003 2.1 2.00000 0.00000 1 1 s 1.00000 3.1 2.00000 0.00000 2 1 s 1.00095 4.1 2.00000 0.00000 4 2 s 0.99860 5.1 2.00000 0.00000 4 1 pz 0.99629 6.1 2.00000 0.00000 1 2 s 0.51586 2 2 s 0.63472 4 3 s 0.26296 7 1 s 0.30388 7.1 2.00000 0.00000 2 2 s -0.32080 4 3 s 0.86298 7 1 s -0.27604 8.1 2.00000 0.00000 1 2 s -0.51283 1 1 pz -0.26983 2 2 s 0.28069 2 1 py 0.50328 4 3 s 0.28115 5 1 s 0.42295 7 1 s 0.39307 9.1 2.00000 0.00000 2 1 pz 0.60380 2 1 py -0.27027 5 1 s -0.63173 5 3 s 0.30099 7 1 s 0.51871 10.1 1.00000 0.00000 1 2 s 0.37857 1 1 pz -0.60277 1 3 pz 0.29643 4 2 pz 0.70235 11.1 1.00000 0.00000 1 2 s -0.73147 1 4 s -0.53600 1 1 pz 0.96647 1 3 pz -0.26895 4 3 s 0.38121 4 5 s 0.30579 4 6 s 0.37650 4 2 pz 1.29003 1.2 2.00000 0.00000 4 1 px 0.99772 2.2 2.00000 0.00000 2 1 px 0.63421 7 1 s 0.78590 7 3 s -0.43780 3.2 1.00000 0.00000 1 1 px 0.32118 4 2 px 0.84726 4.2 1.00000 0.00000 1 1 px 0.85080 4 2 px -0.43605 7 1 s -0.33945 1.3 2.00000 0.00000 2 1 s 1.00027 2.3 2.00000 0.00000 4 1 py 0.99773 3.3 2.00000 0.00000 1 1 py 0.27783 2 2 s 0.80334 5 1 s 0.36113 7 1 s 0.46900 4.3 2.00000 0.00000 1 1 py -0.47714 2 4 s 0.33563 2 1 pz 0.61464 7 1 s 0.58921 7 3 s -0.31185 5.3 2.00000 0.00000 1 1 py -0.41629 2 4 s 0.36246 2 1 py 0.66616 5 1 s 0.71821 5 3 s -0.35034 6.3 1.00000 0.00000 4 2 py 0.94326 7.3 1.00000 0.00000 1 3 py -0.74629 1 4 py -3.91691 1 3 d1- -0.38446 2 4 s 0.91402 2 5 s 6.45880 2 3 py -0.62355 2 4 py -2.74856 2 4 pz -0.98594 4 5 py 0.48636 5 4 s 3.73589 7 4 s 1.36267 1.4 2.00000 0.00000 2 1 px 0.68155 7 1 s 0.85645 7 3 s -0.36164 CI Coefficients of symmetry 1 ============================= 20 20 20 0.93404309 0.03978954 -0.30158881 20 20 ba -0.03328348 -0.66287783 -0.18211171 20 20 ab 0.03328348 0.66287783 0.18211171 20 ab 20 0.20903652 -0.18749331 0.62087076 20 ba 20 -0.20903652 0.18749331 -0.62087076 ab 20 20 -0.01097322 -0.02936401 0.13711747 ba 20 20 0.01097322 0.02936401 -0.13711747 20 02 20 -0.12839455 0.02687727 -0.06640579 02 20 20 -0.07264201 -0.00087508 0.01294601 20 02 ab -0.00328343 -0.07033150 -0.03013718 20 02 ba 0.00328343 0.07033150 0.03013718 20 ab ab 0.00061338 0.06890779 0.04057836 20 ba ba 0.00061338 0.06890779 0.04057836 20 22 00 -0.01471295 0.01888647 -0.06732212 ab ba 20 -0.06340017 0.00804399 -0.02083318 ba ab 20 -0.06340017 0.00804399 -0.02083318 ab 02 20 0.00749107 -0.01797139 0.05844193 ba 02 20 -0.00749107 0.01797139 -0.05844193 02 20 ab -0.00273474 -0.05300146 -0.01352906 02 20 ba 0.00273474 0.05300146 0.01352906 Energy: -514.70982343 -514.48033223 -514.45475201 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -514.709823433193 Nuclear energy 153.01359058 Kinetic energy 515.04538873 One electron energy -1011.81767722 Two electron energy 344.09426322 Virial ratio 1.99934847 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 1.26983810 Dipole moment /Debye 0.00000000 0.00000000 3.22739512 Results for state 2.1 ===================== !MCSCF STATE 2.1 Energy -514.480332231172 Nuclear energy 153.01359058 Kinetic energy 513.64097159 One electron energy -1003.80636395 Two electron energy 336.31244114 Virial ratio 2.00163414 !MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.05576577 Dipole moment /Debye 0.00000000 0.00000000 -0.14173317 Results for state 3.1 ===================== !MCSCF STATE 3.1 Energy -514.454752013310 Nuclear energy 153.01359058 Kinetic energy 515.22925813 One electron energy -1010.52522092 Two electron energy 343.05687834 Virial ratio 1.99849677 !MCSCF STATE 3.1 Dipole moment 0.00000000 0.00000000 1.87330499 Dipole moment /Debye 0.00000000 0.00000000 4.76115449 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> 1.269838098993 au = 3.227395115638 Debye !MCSCF expec <2.1|DMZ|2.1> -0.055765769933 au = -0.141733165547 Debye !MCSCF expec <3.1|DMZ|3.1> 1.873304987223 au = 4.761154489425 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMZ|2.1> 0.310675531031 au = 0.789606716158 Debye !MCSCF trans <1.1|DMZ|3.1> -1.306509062878 au = -3.320597304029 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -91.99809 4 1 s 1.00003 2.1 2.00000 -11.35223 1 1 s 1.00000 3.1 2.00000 -11.26937 2 1 s 1.00095 4.1 2.00000 -9.00113 4 2 s 0.99860 5.1 2.00000 -6.68118 4 1 pz 0.99629 6.1 2.00000 -1.12325 1 2 s 0.51586 2 2 s 0.63472 4 3 s 0.26296 7 1 s 0.30388 7.1 2.00000 -0.94275 2 2 s -0.32080 4 3 s 0.86298 7 1 s -0.27604 8.1 2.00000 -0.74479 1 2 s -0.51283 1 1 pz -0.26983 2 2 s 0.28069 2 1 py 0.50328 4 3 s 0.28115 5 1 s 0.42295 7 1 s 0.39307 9.1 2.00000 -0.61939 2 1 pz 0.60380 2 1 py -0.27027 5 1 s -0.63173 5 3 s 0.30099 7 1 s 0.51871 10.1 1.96092 -0.65066 1 2 s 0.37852 1 1 pz -0.60270 1 3 pz 0.29641 4 2 pz 0.70243 11.1 0.03831 0.40918 1 2 s -0.73150 1 4 s -0.53601 1 1 pz 0.96651 1 3 pz -0.26897 4 3 s 0.38122 4 5 s 0.30579 4 6 s 0.37650 4 2 pz 1.28998 1.2 2.00000 -6.67996 4 1 px 0.99772 2.2 2.00000 -0.64023 2 1 px 0.63421 7 1 s 0.78590 7 3 s -0.43780 3.2 1.64043 -0.39090 1 1 px 0.36498 4 2 px 0.82344 4.2 0.36477 -0.00637 1 1 px 0.83295 4 2 px -0.47952 7 1 s -0.32949 1.3 2.00000 -11.26939 2 1 s 1.00027 2.3 2.00000 -6.67935 4 1 py 0.99773 3.3 2.00000 -0.99611 1 1 py 0.27783 2 2 s 0.80334 5 1 s 0.36113 7 1 s 0.46900 4.3 2.00000 -0.63900 1 1 py -0.47714 2 4 s 0.33563 2 1 pz 0.61464 7 1 s 0.58921 7 3 s -0.31185 5.3 2.00000 -0.55539 1 1 py -0.41629 2 4 s 0.36246 2 1 py 0.66616 5 1 s 0.71821 5 3 s -0.35034 6.3 1.66115 -0.33557 4 2 py 0.94228 7.3 0.33443 0.02869 1 3 py -0.74757 1 4 py -3.91717 1 3 d1- -0.38553 2 4 s 0.91518 2 5 s 6.45962 2 3 py -0.62437 2 4 py -2.74889 2 4 pz -0.98619 4 5 py 0.48596 5 4 s 3.73614 7 4 s 1.36280 1.4 2.00000 -0.58505 2 1 px 0.68155 7 1 s 0.85645 7 3 s -0.36164 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 ============================= 20 20 20 0.95346054 0.03401009 -0.23261665 20 20 ba -0.02323568 -0.66546005 -0.18717815 20 20 ab 0.02323568 0.66546005 0.18717815 20 ba 20 -0.15267194 0.18687778 -0.63008961 20 ab 20 0.15267194 -0.18687778 0.63008961 20 02 20 -0.14727980 0.04485992 -0.13217968 ba 20 20 0.00515339 0.02945268 -0.13770501 ab 20 20 -0.00515339 -0.02945268 0.13770501 02 20 20 -0.07422969 -0.00065781 0.00883048 20 02 ab -0.00158138 -0.07401983 -0.03150812 20 02 ba 0.00158138 0.07401983 0.03150812 20 22 00 -0.01471328 0.01888700 -0.06732409 ba ab 20 -0.06408395 0.00657887 -0.01695873 ab ba 20 -0.06408395 0.00657887 -0.01695873 ab 02 20 0.00164567 -0.01783649 0.05793335 ba 02 20 -0.00164567 0.01783649 -0.05793335 02 20 ba 0.00190313 0.05292215 0.01371599 02 20 ab -0.00190313 -0.05292215 -0.01371599 Energy: -514.70982343 -514.48033223 -514.45475201 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1861.98 500 700 610 900 950 970 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 * 65.24 12.00 53.03 0.02 REAL TIME * 87.64 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: 6 Maximum number of spin couplings: 42 Reference space: 45 conf 55 CSFs N elec internal: 5325 conf 10570 CSFs N-1 el internal: 5985 conf 18768 CSFs N-2 el internal: 3033 conf 13782 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: 10 Number of core orbitals: 8 ( 5 1 2 0 ) Number of closed-shell orbitals: 9 ( 4 1 3 1 ) Number of active orbitals: 6 ( 2 2 2 0 ) Number of external orbitals: 303 ( 98 65 85 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: 3.58 MW Number of p-space configurations: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -514.70982343 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-03 Number of N-2 electron functions: 225 Number of N-1 electron functions: 18768 Number of internal configurations: 2722 Number of singly external configurations: 1446476 Number of doubly external configurations: 2609307 Total number of contracted configurations: 4058505 Total number of uncontracted configurations: 161309214 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.13D+00 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 153.01359058 Core energy: -574.90071175 Zeroth-order valence energy: -15.19292334 Zeroth-order total energy: -437.08004451 First-order energy: -77.62977892 Diagonal Coupling coefficients finished. Storage: 1704348 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 376780 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 1.03642738 -0.01092821 -514.72075165 -0.01092821 -0.60592581 0.36D-01 0.15D+00 6.37 2 1 1 1.18505128 -0.65507014 -515.36489357 -0.64414192 0.00153131 0.43D-03 0.32D-03 8.17 3 1 1 1.18015022 -0.65524538 -515.36506881 -0.00017524 -0.00104100 0.12D-04 0.36D-05 9.97 4 1 1 1.18053114 -0.65539195 -515.36521538 -0.00014657 0.00006326 0.33D-06 0.15D-06 11.77 5 1 1 1.18053370 -0.65539370 -515.36521714 -0.00000175 -0.00002517 0.15D-07 0.39D-08 13.57 6 1 1 1.18053779 -0.65539502 -515.36521845 -0.00000132 0.00000209 0.59D-09 0.20D-09 15.37 7 1 1 1.18053827 -0.65539510 -515.36521853 -0.00000008 -0.00000081 0.30D-10 0.77D-11 17.17 Energies without level shift correction: 7 1 1 1.18053827 -0.60123362 -515.31105705 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00463129 0.00243389 Space S -0.08026199 0.03476391 Space P -0.51634035 0.14334047 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.5% S 6.3% 4.1% P 0.4% 45.3% 4.7% Initialization: 34.5% Other: 3.3% Total CPU: 17.2 seconds ===================================== gnormi= 1.00243389 gnorms= 0.03476391 gnormp= 0.14334047 gnorm= 1.18053827 ecorri= -0.00463129 ecorrs= -0.08026199 ecorrp= -0.51634035 ecorr= -0.65539510 Reference coefficients greater than 0.0500000 ============================================= 222220220222202 0.9534605 2222202/\222202 0.2159109 222220202222202 -0.1472798 2222/\2/\222202 0.1126754 222202220222202 -0.0742297 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 0.00243389 -0.00463128 0.64529820 Singles 0.03476391 -0.08026202 -0.17498465 Pairs 0.14334047 -0.51634038 -1.12570865 Total 1.18053827 -0.60123368 -0.65539510 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -514.70982343 Nuclear energy 153.01359058 Kinetic energy 515.07505851 One electron energy -1010.73572651 Two electron energy 342.35691740 Virial quotient -1.00056334 Correlation energy -0.65539510 !RSPT2 STATE 1.1 Energy -515.365218533903 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 1.18481958 Dipole moment /Debye 0.00000000 0.00000000 3.01131374 !RSPT expec <1.1|H|1.1> -515.294124660055 Correlation energy -0.68979005 !RSPT3 STATE 1.1 Energy -515.399613481099 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1861.98 500 700 610 900 950 970 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 * 120.45 55.21 12.00 53.03 0.02 REAL TIME * 145.12 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: 1 Singlet Number of electrons: 40 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 45 conf 55 CSFs N elec internal: 5325 conf 10570 CSFs N-1 el internal: 5985 conf 18768 CSFs N-2 el internal: 3033 conf 13782 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: 10 Number of core orbitals: 8 ( 5 1 2 0 ) Number of closed-shell orbitals: 9 ( 4 1 3 1 ) Number of active orbitals: 6 ( 2 2 2 0 ) Number of external orbitals: 303 ( 98 65 85 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: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -514.48033223 1 -514.70982343 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.23D-02 Number of N-2 electron functions: 225 Number of N-1 electron functions: 18768 Number of internal configurations: 2722 Number of singly external configurations: 1446476 Number of doubly external configurations: 2609307 Total number of contracted configurations: 4058505 Total number of uncontracted configurations: 161309214 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.15D+00 FXMAX= 0.36D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 153.01359058 Core energy: -574.90071175 Zeroth-order valence energy: -17.99385265 Zeroth-order total energy: -439.88097382 First-order energy: -74.59935841 Diagonal Coupling coefficients finished. Storage: 1704348 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 376780 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 1.04772397 -0.01431719 -514.49464942 -0.01431719 -0.57586821 0.48D-01 0.13D+00 1.09 2 1 2 1.18259432 -0.64554361 -515.12587585 -0.63122642 -0.00151941 0.41D-03 0.23D-03 2.90 3 1 2 1.18837032 -0.64894382 -515.12927605 -0.00340021 -0.00090782 0.11D-04 0.30D-05 4.70 4 1 2 1.18887410 -0.64912924 -515.12946147 -0.00018542 -0.00006022 0.41D-06 0.11D-06 6.51 5 1 2 1.18893520 -0.64914882 -515.12948105 -0.00001958 -0.00002282 0.20D-07 0.50D-08 8.31 6 1 2 1.18894495 -0.64915184 -515.12948407 -0.00000302 -0.00000274 0.12D-08 0.30D-09 10.11 7 1 2 1.18894696 -0.64915240 -515.12948463 -0.00000056 -0.00000083 0.72D-10 0.19D-10 11.91 8 1 2 1.18894738 -0.64915252 -515.12948475 -0.00000012 -0.00000013 0.52D-11 0.14D-11 13.70 Energies without level shift correction: 8 1 2 1.18894738 -0.59246831 -515.07280054 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00744635 0.00497972 Space S -0.10076545 0.04972897 Space P -0.48425650 0.13423869 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.7% S 9.4% 6.0% P 0.5% 66.1% 6.9% Initialization: 1.8% Other: 4.6% Total CPU: 13.7 seconds ===================================== gnormi= 1.00497972 gnorms= 0.04972897 gnormp= 0.13423869 gnorm= 1.18894738 ecorri= -0.00744635 ecorrs= -0.10076545 ecorrp= -0.48425650 ecorr= -0.64915252 Reference coefficients greater than 0.0500000 ============================================= 222220220222/\2 0.9411020 2222202/\222202 -0.2642870 222220202222/\2 -0.1046797 2222/\2/\222/\2 0.1045811 222202220222/\2 -0.0748433 2222202//222\\2 -0.0633888 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 0.00497972 -0.00744635 0.63283489 Singles 0.04972897 -0.10076541 -0.22081226 Pairs 0.13423869 -0.48425648 -1.06117515 Total 1.18894738 -0.59246824 -0.64915252 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -514.48033223 Nuclear energy 153.01359058 Kinetic energy 514.48185972 One electron energy -1004.66436661 Two electron energy 336.52129128 Virial quotient -1.00125879 Correlation energy -0.64915252 !RSPT2 STATE 2.1 Energy -515.129484750871 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.12408937 Dipole moment /Debye 0.00000000 0.00000000 0.31538306 !RSPT expec <2.1|H|2.1> -515.052669640770 Correlation energy -0.68047909 !RSPT3 STATE 2.1 Energy -515.160811317936 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1861.98 500 700 610 900 950 970 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 * 172.18 51.72 55.21 12.00 53.03 0.02 REAL TIME * 198.73 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: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 1 Singlet Number of electrons: 40 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 45 conf 55 CSFs N elec internal: 5325 conf 10570 CSFs N-1 el internal: 5985 conf 18768 CSFs N-2 el internal: 3033 conf 13782 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: 10 Number of core orbitals: 8 ( 5 1 2 0 ) Number of closed-shell orbitals: 9 ( 4 1 3 1 ) Number of active orbitals: 6 ( 2 2 2 0 ) Number of external orbitals: 303 ( 98 65 85 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: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -514.45475201 2 -514.48033223 1 -514.70982343 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-02 Number of N-2 electron functions: 225 Number of N-1 electron functions: 18768 Number of internal configurations: 2722 Number of singly external configurations: 1446476 Number of doubly external configurations: 2609307 Total number of contracted configurations: 4058505 Total number of uncontracted configurations: 161309214 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.16D+00 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 153.01359058 Core energy: -574.90071175 Zeroth-order valence energy: -15.40928511 Zeroth-order total energy: -437.29640628 First-order energy: -77.15834573 Diagonal Coupling coefficients finished. Storage: 1704348 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 376780 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 3 1.05361196 -0.01608359 -514.47083560 -0.01608359 -0.62545839 0.54D-01 0.15D+00 1.23 2 1 3 1.20885125 -0.68942711 -515.14417913 -0.67334353 0.00089634 0.52D-03 0.29D-03 3.03 3 1 3 1.20694940 -0.69054277 -515.14529478 -0.00111565 -0.00118597 0.18D-04 0.30D-05 4.84 4 1 3 1.20723245 -0.69066478 -515.14541679 -0.00012201 0.00003065 0.59D-06 0.15D-06 6.65 5 1 3 1.20726782 -0.69067670 -515.14542871 -0.00001192 -0.00003029 0.34D-07 0.44D-08 8.45 6 1 3 1.20727143 -0.69067787 -515.14542989 -0.00000117 0.00000075 0.21D-08 0.26D-09 10.25 7 1 3 1.20727312 -0.69067834 -515.14543035 -0.00000047 -0.00000111 0.15D-09 0.14D-10 12.05 8 1 3 1.20727324 -0.69067837 -515.14543038 -0.00000003 0.00000003 0.13D-10 0.88D-12 13.84 Energies without level shift correction: 8 1 3 1.20727324 -0.62849640 -515.08324841 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00752353 0.00520604 Space S -0.09749612 0.05281393 Space P -0.52347674 0.14925327 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.7% S 9.2% 5.9% P 0.5% 65.5% 6.8% Initialization: 1.7% Other: 4.6% Total CPU: 13.8 seconds ===================================== gnormi= 1.00520604 gnorms= 0.05281393 gnormp= 0.14925327 gnorm= 1.20727324 ecorri= -0.00752353 ecorrs= -0.09749612 ecorrp= -0.52347674 ecorr= -0.69067837 Reference coefficients greater than 0.0500000 ============================================= 2222202/\222202 0.8910813 222220220222/\2 0.2647099 222220220222202 -0.2326167 2222/\220222202 0.1947444 222220202222202 -0.1321797 2222/\202222202 0.0819302 222220222222002 -0.0673233 2222022/\222202 -0.0516419 2222//2\\222202 0.0504442 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 0.00520604 -0.00752352 0.67414252 Singles 0.05281393 -0.09749608 -0.21428428 Pairs 0.14925327 -0.52347673 -1.15053661 Total 1.20727324 -0.62849632 -0.69067837 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -514.45475201 Nuclear energy 153.01359058 Kinetic energy 515.27898289 One electron energy -1009.69966378 Two electron energy 341.54064283 Virial quotient -0.99974082 Correlation energy -0.69067837 !RSPT2 STATE 3.1 Energy -515.145430381434 Properties without orbital relaxation: !RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 1.76055056 Dipole moment /Debye 0.00000000 0.00000000 4.47458009 !RSPT expec <3.1|H|3.1> -515.046858941146 Correlation energy -0.71483485 !RSPT3 STATE 3.1 Energy -515.169586864578 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1861.98 500 700 610 900 950 970 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 * 224.04 51.86 51.72 55.21 12.00 53.03 0.02 REAL TIME * 252.50 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: 6 Maximum number of spin couplings: 42 Reference space: 45 conf 55 CSFs N elec internal: 5325 conf 10570 CSFs N-1 el internal: 5985 conf 18768 CSFs N-2 el internal: 3033 conf 13782 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: 10 Number of core orbitals: 8 ( 5 1 2 0 ) Number of closed-shell orbitals: 9 ( 4 1 3 1 ) Number of active orbitals: 6 ( 2 2 2 0 ) Number of external orbitals: 303 ( 98 65 85 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: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -514.70982343 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.17D-03 Number of N-2 electron functions: 225 Number of N-1 electron functions: 18768 Number of internal configurations: 2722 Number of singly external configurations: 1446476 Number of doubly external configurations: 2609307 Total number of contracted configurations: 4058505 Total number of uncontracted configurations: 161309214 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.13D+00 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 153.01359058 Core energy: -574.90071175 Zeroth-order valence energy: -9.25766835 Zeroth-order total energy: -431.14478952 First-order energy: -83.56503391 Diagonal Coupling coefficients finished. Storage: 1704348 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 376780 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 1.03339945 -0.01001983 -514.71984327 -0.01001983 -0.60278085 0.33D-01 0.15D+00 0.69 2 1 1 1.18178465 -0.65135074 -515.36117417 -0.64133090 0.00123825 0.34D-03 0.30D-03 2.48 3 1 1 1.17698675 -0.65145207 -515.36127550 -0.00010133 -0.00096825 0.93D-05 0.31D-05 4.28 4 1 1 1.17734942 -0.65158979 -515.36141322 -0.00013772 0.00005129 0.23D-06 0.13D-06 6.09 5 1 1 1.17735418 -0.65159207 -515.36141550 -0.00000228 -0.00002256 0.10D-07 0.32D-08 7.89 6 1 1 1.17735780 -0.65159323 -515.36141666 -0.00000116 0.00000162 0.37D-09 0.16D-09 9.69 7 1 1 1.17735832 -0.65159333 -515.36141676 -0.00000010 -0.00000070 0.18D-10 0.62D-11 11.49 Energies without level shift correction: 7 1 1 1.17735832 -0.59838583 -515.30820927 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00445248 0.00221392 Space S -0.07835097 0.03239916 Space P -0.51558239 0.14274524 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.2% S 9.6% 6.0% P 0.5% 67.7% 7.2% Initialization: 2.1% Other: 4.7% Total CPU: 11.5 seconds ===================================== gnormi= 1.00221392 gnorms= 0.03239916 gnormp= 0.14274524 gnorm= 1.17735832 ecorri= -0.00445248 ecorrs= -0.07835097 ecorrp= -0.51558239 ecorr= -0.65159333 Reference coefficients greater than 0.0500000 ============================================= 222220220222202 0.9534605 2222202/\222202 0.2159109 222220202222202 -0.1472798 2222/\2/\222202 0.1126754 222202220222202 -0.0742297 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 0.00221392 -0.00445247 0.64189661 Singles 0.03239916 -0.07835098 -0.17063564 Pairs 0.14274524 -0.51558241 -1.12285430 Total 1.17735832 -0.59838587 -0.65159333 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -514.70982343 Nuclear energy 153.01359058 Kinetic energy 515.12286336 One electron energy -1010.87497640 Two electron energy 342.49996906 Virial quotient -1.00046310 Correlation energy -0.65159333 !RSPT2 STATE 1.1 Energy -515.361416762066 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 1.19773017 Dipole moment /Debye 0.00000000 0.00000000 3.04412705 !RSPT expec <1.1|H|1.1> -515.295094099990 Correlation energy -0.68907336 !RSPT3 STATE 1.1 Energy -515.398896789005 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1861.98 500 700 610 900 950 970 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 * 273.57 49.53 51.86 51.72 55.21 12.00 53.03 0.02 REAL TIME * 303.78 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: 1 Singlet Number of electrons: 40 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 45 conf 55 CSFs N elec internal: 5325 conf 10570 CSFs N-1 el internal: 5985 conf 18768 CSFs N-2 el internal: 3033 conf 13782 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: 10 Number of core orbitals: 8 ( 5 1 2 0 ) Number of closed-shell orbitals: 9 ( 4 1 3 1 ) Number of active orbitals: 6 ( 2 2 2 0 ) Number of external orbitals: 303 ( 98 65 85 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: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -514.48033223 1 -514.70982343 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.23D-02 Number of N-2 electron functions: 225 Number of N-1 electron functions: 18768 Number of internal configurations: 2722 Number of singly external configurations: 1446476 Number of doubly external configurations: 2609307 Total number of contracted configurations: 4058505 Total number of uncontracted configurations: 161309214 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.15D+00 FXMAX= 0.36D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 153.01359058 Core energy: -574.90071175 Zeroth-order valence energy: -12.31188151 Zeroth-order total energy: -434.19900268 First-order energy: -80.28132956 Diagonal Coupling coefficients finished. Storage: 1704348 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 376780 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 1.03993120 -0.01197936 -514.49231159 -0.01197936 -0.56757029 0.40D-01 0.13D+00 1.10 2 1 2 1.17143213 -0.63304006 -515.11337229 -0.62106070 -0.00128786 0.30D-03 0.21D-03 2.90 3 1 2 1.17675241 -0.63611183 -515.11644406 -0.00307178 -0.00078565 0.71D-05 0.24D-05 4.70 4 1 2 1.17718262 -0.63626840 -515.11660063 -0.00015657 -0.00004655 0.22D-06 0.80D-07 6.50 5 1 2 1.17722972 -0.63628342 -515.11661566 -0.00001503 -0.00001812 0.91D-08 0.29D-08 8.30 6 1 2 1.17723652 -0.63628553 -515.11661776 -0.00000211 -0.00000196 0.40D-09 0.14D-09 10.10 7 1 2 1.17723780 -0.63628588 -515.11661811 -0.00000035 -0.00000059 0.20D-10 0.68D-11 11.90 8 1 2 1.17723804 -0.63628594 -515.11661817 -0.00000006 -0.00000009 0.11D-11 0.37D-12 13.70 Energies without level shift correction: 8 1 2 1.17723804 -0.58311453 -515.06344676 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00679037 0.00386739 Space S -0.09448038 0.04141032 Space P -0.48184378 0.13196033 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.7% S 9.3% 5.7% P 0.5% 66.4% 7.2% Initialization: 1.8% Other: 4.4% Total CPU: 13.7 seconds ===================================== gnormi= 1.00386739 gnorms= 0.04141032 gnormp= 0.13196033 gnorm= 1.17723804 ecorri= -0.00679037 ecorrs= -0.09448038 ecorrp= -0.48184378 ecorr= -0.63628594 Reference coefficients greater than 0.0500000 ============================================= 222220220222/\2 0.9411020 2222202/\222202 -0.2642870 222220202222/\2 -0.1046797 2222/\2/\222/\2 0.1045811 222202220222/\2 -0.0748433 2222202//222\\2 -0.0633888 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 0.00386739 -0.00679037 0.62146679 Singles 0.04141032 -0.09448035 -0.20619115 Pairs 0.13196033 -0.48184376 -1.05156158 Total 1.17723804 -0.58311448 -0.63628594 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -514.48033223 Nuclear energy 153.01359058 Kinetic energy 514.39702782 One electron energy -1004.45874613 Two electron energy 336.32853738 Virial quotient -1.00139890 Correlation energy -0.63628594 !RSPT2 STATE 2.1 Energy -515.116618174453 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.10576963 Dipole moment /Debye 0.00000000 0.00000000 0.26882197 !RSPT expec <2.1|H|2.1> -515.054791279246 Correlation energy -0.67627506 !RSPT3 STATE 2.1 Energy -515.156607287198 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1861.98 500 700 610 900 950 970 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 * 325.31 51.73 49.53 51.86 51.72 55.21 12.00 53.03 0.02 REAL TIME * 357.43 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: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 1 Singlet Number of electrons: 40 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 45 conf 55 CSFs N elec internal: 5325 conf 10570 CSFs N-1 el internal: 5985 conf 18768 CSFs N-2 el internal: 3033 conf 13782 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: 10 Number of core orbitals: 8 ( 5 1 2 0 ) Number of closed-shell orbitals: 9 ( 4 1 3 1 ) Number of active orbitals: 6 ( 2 2 2 0 ) Number of external orbitals: 303 ( 98 65 85 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: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -514.45475201 2 -514.48033223 1 -514.70982343 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-02 Number of N-2 electron functions: 225 Number of N-1 electron functions: 18768 Number of internal configurations: 2722 Number of singly external configurations: 1446476 Number of doubly external configurations: 2609307 Total number of contracted configurations: 4058505 Total number of uncontracted configurations: 161309214 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.16D+00 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 153.01359058 Core energy: -574.90071175 Zeroth-order valence energy: -9.72266217 Zeroth-order total energy: -431.60978334 First-order energy: -82.84496867 Diagonal Coupling coefficients finished. Storage: 1704348 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 376780 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 3 1.04007149 -0.01202145 -514.46677346 -0.01202145 -0.61139989 0.40D-01 0.15D+00 1.23 2 1 3 1.19024090 -0.66967902 -515.12443104 -0.65765758 0.00055493 0.33D-03 0.22D-03 3.04 3 1 3 1.18832986 -0.67047770 -515.12522972 -0.00079868 -0.00094711 0.92D-05 0.20D-05 4.84 4 1 3 1.18857333 -0.67057756 -515.12532957 -0.00009986 0.00001595 0.25D-06 0.89D-07 6.64 5 1 3 1.18859332 -0.67058438 -515.12533639 -0.00000682 -0.00002126 0.11D-07 0.23D-08 8.44 6 1 3 1.18859645 -0.67058537 -515.12533738 -0.00000099 0.00000022 0.43D-09 0.12D-09 10.24 7 1 3 1.18859725 -0.67058557 -515.12533759 -0.00000020 -0.00000066 0.21D-10 0.45D-11 12.04 Energies without level shift correction: 7 1 3 1.18859725 -0.61400640 -515.06875841 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00647401 0.00353728 Space S -0.08884385 0.03997307 Space P -0.51868853 0.14508690 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.6% S 9.0% 5.6% P 0.6% 64.7% 6.8% Initialization: 2.0% Other: 4.8% Total CPU: 12.0 seconds ===================================== gnormi= 1.00353728 gnorms= 0.03997307 gnormp= 0.14508690 gnorm= 1.18859725 ecorri= -0.00647401 ecorrs= -0.08884385 ecorrp= -0.51868853 ecorr= -0.67058557 Reference coefficients greater than 0.0500000 ============================================= 2222202/\222202 0.8910813 222220220222/\2 0.2647099 222220220222202 -0.2326167 2222/\220222202 0.1947444 222220202222202 -0.1321797 2222/\202222202 0.0819302 222220222222002 -0.0673233 2222022/\222202 -0.0516419 2222//2\\222202 0.0504442 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 0.00353728 -0.00647399 0.65644439 Singles 0.03997307 -0.08884383 -0.19406117 Pairs 0.14508690 -0.51868852 -1.13296879 Total 1.18859725 -0.61400635 -0.67058557 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -514.45475201 Nuclear energy 153.01359058 Kinetic energy 515.34154676 One electron energy -1009.84157072 Two electron energy 341.70264256 Virial quotient -0.99958045 Correlation energy -0.67058557 !RSPT2 STATE 3.1 Energy -515.125337587432 Properties without orbital relaxation: !RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 1.78240820 Dipole moment /Debye 0.00000000 0.00000000 4.53013303 !RSPT expec <3.1|H|3.1> -515.051120373317 Correlation energy -0.70884184 !RSPT3 STATE 3.1 Energy -515.163593849943 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1861.98 500 700 610 900 950 970 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 * 375.35 50.04 51.73 49.53 51.86 51.72 55.21 12.00 53.03 0.02 REAL TIME * 409.25 SEC DISK USED * 6.10 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -515.163593849943 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -515.16359385 -515.15660729 -515.39889679 -515.16958686 -515.16081132 -515.39961348 -514.45475201 ********************************************************************************************************************************** Molpro calculation terminated