Working directory : /state/partition1/1198687/molpro.7gTdMmUAU7/ Global scratch directory : /state/partition1/1198687/molpro.7gTdMmUAU7/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1198687/molpro.7gTdMmUAU7/ id : irsamc Nodes nprocs compute-15-0.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 ***,methylenecyclopropene, CASPT3(4,5)/aug-cc-pVTZ S0 and 1A2 calculation memory,2000,m file,2,mcyclo_sa2cas5_avtz_a2.wfu GEOMTYP=xyz BOHR GEOMETRY={ C 0.00000000 0.00000000 0.53512883 C 0.00000000 0.00000000 3.04739824 C 0.00000000 1.25042956 -1.88571561 C 0.00000000 -1.25042956 -1.88571561 H 0.00000000 2.96887531 -2.96270271 H 0.00000000 -2.96887531 -2.96270271 H 0.00000000 1.75335023 4.08608382 H 0.00000000 -1.75335023 4.08608382} BASIS=AVTZ INT {MULTI occ,8,3,5,1 closed,8,0,4,0 wf,28,1,0 wf,28,4,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,28,1,0} {RS3,shift=0.3 wf,28,4,0} {RS3,shift=0.3,ipea=0.25 wf,28,1,0} {RS3,shift=0.3,ipea=0.25 wf,28,4,0} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.11 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * methylenecyclopropene, CASPT3(4,5)/aug-cc-pVTZ S0 and 1A2 calculation 64 bit serial version DATE: 08-Feb-22 TIME: 23:28:25 ********************************************************************************************************************************** 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 mcyclo_sa2cas5_avtz_a2.wfu assigned. Implementation=df Size= 24.80 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 = 28.00000000 _PROGRAM = NEVPT2 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.96011231 _HOMO = 2.20000000 _EHOMO = -0.29702348 _LUMO = 9.10000000 _ELUMO = 0.02648191 _ENERGC = -154.14427366 _ENERGY = -154.14544226 _ENERGY_METHOD = NEVPT2 _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 96.06069849 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2142.20000000 _STATUS = -1.00000000 _VERSION = 0.20190010D+07 _DATE = 10-Sep-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/METHYLENECYCLOPROPENE/molpro.xml _PGROUP = C2v _TIME = 16:16:39 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = -1.26071881 -1.26071881 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = 1.11333732 1.11333732 _TRDMX = -0.00000000 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 24.80 500 610 700 1000 520 2100 2140 2142 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.11 0.01 REAL TIME * 0.42 SEC DISK USED * 36.28 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 H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 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 0.535128830 2 C 6.00 0.000000000 0.000000000 3.047398240 3 C 6.00 0.000000000 1.250429560 -1.885715610 4 C 6.00 0.000000000 -1.250429560 -1.885715610 5 H 1.00 0.000000000 2.968875310 -2.962702710 6 H 1.00 0.000000000 -2.968875310 -2.962702710 7 H 1.00 0.000000000 1.753350230 4.086083820 8 H 1.00 0.000000000 -1.753350230 4.086083820 Bond lengths in Bohr (Angstrom) 1-2 2.512269410 1-3 2.724713175 1-4 2.724713175 2-7 2.037916770 2-8 2.037916770 ( 1.329435719) ( 1.441856119) ( 1.441856119) ( 1.078419113) ( 1.078419113) 3-4 2.500859120 3-5 2.028042655 4-6 2.028042655 ( 1.323397654) ( 1.073193956) ( 1.073193956) Bond angles 1-2-7 120.64252230 1-2-8 120.64252230 1-3-4 62.68246183 1-3-5 149.39379965 1-4-3 62.68246183 1-4-6 149.39379965 2-1-3 152.68246183 2-1-4 152.68246183 3-1-4 54.63507634 3-4-6 147.92373852 4-3-5 147.92373852 7-2-8 118.71495540 NUCLEAR CHARGE: 28 NUMBER OF PRIMITIVE AOS: 376 NUMBER OF SYMMETRY AOS: 332 NUMBER OF CONTRACTIONS: 276 ( 100A1 + 52B1 + 84B2 + 40A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 4 ( 3A1 + 0B1 + 1B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 20 ( 9A1 + 3B1 + 7B2 + 1A2 ) NUCLEAR REPULSION ENERGY 96.06069849 Eigenvalues of metric 1 0.926E-05 0.137E-04 0.258E-04 0.298E-04 0.840E-04 0.993E-04 0.471E-03 0.557E-03 2 0.816E-03 0.880E-03 0.341E-02 0.416E-02 0.628E-02 0.718E-02 0.130E-01 0.137E-01 3 0.828E-05 0.117E-04 0.152E-04 0.574E-04 0.897E-04 0.122E-03 0.217E-03 0.304E-03 4 0.574E-03 0.212E-02 0.417E-02 0.442E-02 0.669E-02 0.819E-02 0.121E-01 0.136E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 1073.480 MB (compressed) written to integral file ( 58.7%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 187146411. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 12 SEGMENT LENGTH: 15999059 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 228520272. AND WROTE 181974930. INTEGRALS IN 526 RECORDS. CPU TIME: 2.79 SEC, REAL TIME: 3.59 SEC SORT2 READ 181974930. AND WROTE 187146411. INTEGRALS IN 4095 RECORDS. CPU TIME: 1.87 SEC, REAL TIME: 2.34 SEC FILE SIZES: FILE 1: 1105.3 MBYTE, FILE 4: 2206.2 MBYTE, TOTAL: 3311.5 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 904.97 500 700 610 900 950 970 1000 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 24.80 500 610 700 1000 520 2100 2140 2142 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 12.92 12.80 0.01 REAL TIME * 15.28 SEC DISK USED * 3.11 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: 12 ( 8 0 4 0 ) Number of active orbitals: 5 ( 0 3 1 1 ) Number of external orbitals: 259 ( 92 49 79 39 ) State symmetry 1 Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 19 (28 determinants, 100 intermediate states) State symmetry 2 Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=4 Number of states: 1 Number of CSFs: 11 (24 determinants, 100 intermediate states) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Wavefunction dump at record 2140.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.50000 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 1321 ( 4 closed/active, 1052 closed/virtual, 0 active/active, 265 active/virtual ) Total number of variables: 1373 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 4 0 -153.66552906 -153.66552906 0.00000000 0.00000000 0.00000000 0.00000000 0.90E-08 1.40 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.27E-09) Final energy: -153.66552906 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.99263 2.1 2.00000 0.00000 3 1 s 0.99229 3.1 2.00000 0.00000 2 1 s 1.00030 4.1 2.00000 0.00000 1 2 s 0.50755 1 4 s -0.36107 3 2 s 0.72825 3 1 py -0.31058 5.1 2.00000 0.00000 1 2 s 0.39102 1 1 pz 0.37806 2 2 s 0.70895 3 2 s -0.30506 7 1 s 0.35423 6.1 2.00000 0.00000 1 2 s 0.36212 3 2 s -0.37282 3 1 pz 0.50107 3 1 py -0.26937 5 1 s -0.59519 5 3 s 0.36589 7 1 s -0.28060 7.1 2.00000 0.00000 1 2 s -0.33013 1 1 pz -0.32459 2 1 pz 0.52835 3 1 py -0.47473 5 1 s -0.37110 5 3 s 0.26767 7 1 s 0.54985 7 3 s -0.30331 8.1 2.00000 0.00000 1 4 s 0.25035 1 1 pz -0.42391 2 1 pz 0.35522 3 1 pz 0.49472 3 1 py 0.66985 5 1 s 0.29587 1.2 1.00000 0.00000 1 1 px 0.47711 3 1 px 0.64504 2.2 1.00000 0.00000 1 1 px 0.32807 2 1 px 0.64993 3 1 px -0.48614 3.2 1.00000 0.00000 1 1 px -0.85104 2 1 px 0.81145 3 1 px 0.34911 1.3 2.00000 0.00000 3 1 s 1.00082 2.3 2.00000 0.00000 3 2 s 0.71830 3 4 s 0.33124 3 1 py 0.36842 5 1 s 0.65199 5 3 s -0.27288 3.3 2.00000 0.00000 1 1 py 0.31040 2 1 py 0.61272 5 1 s -0.25580 7 1 s 0.72615 7 3 s -0.51711 4.3 2.00000 0.00000 1 1 py 0.56417 2 1 py -0.29978 3 1 pz 0.58307 5 1 s -0.40652 5 3 s 0.26645 7 1 s -0.47320 5.3 1.00000 0.00000 1 4 py 0.39601 1 3 d1- 1.10035 2 4 py -1.01577 2 3 d1- 0.81191 3 4 s 1.53938 3 5 s 4.70026 3 3 pz 0.78441 3 4 py -2.07798 3 4 pz 1.50048 5 3 s 0.41361 5 4 s 3.33784 7 3 s -2.02026 7 4 s 2.04544 7 3 py 0.46148 1.4 1.00000 0.00000 3 1 px 1.21227 CI Coefficients of symmetry 1 ============================= 220 0 0 0.96179891 202 0 0 -0.13593700 020 0 2 -0.10430899 ba0 0 2 0.09478927 ab0 0 2 -0.09478927 200 0 2 -0.07427308 2ab 0 0 -0.06531202 2ba 0 0 0.06531202 ba2 0 0 -0.06223323 ab2 0 0 0.06223323 Energy: -153.76411407 CI Coefficients of symmetry 4 ============================= 2b0 a 0 0.68764714 2a0 b 0 -0.68764714 20b a 0 0.09773886 20a b 0 -0.09773886 0b0 a 2 -0.06931491 0a0 b 2 0.06931491 aba b 0 0.05522874 bab a 0 0.05522874 Energy: -153.56694405 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -153.764114067662 Nuclear energy 96.06069849 Kinetic energy 154.02582360 One electron energy -397.15149190 Two electron energy 147.32667934 Virial ratio 1.99830087 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.74916581 Dipole moment /Debye 0.00000000 0.00000000 -1.90406483 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -153.566944053499 Nuclear energy 96.06069849 Kinetic energy 153.02304212 One electron energy -391.49446641 Two electron energy 141.86682387 Virial ratio 2.00355438 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 0.63411255 Dipole moment /Debye 0.00000000 0.00000000 1.61164778 State-averaged charge density matrix saved on record 2140.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1|DMZ|1.1> -0.749165806444 au = -1.904064830341 Debye !MCSCF expec <1.4|DMZ|1.4> 0.634112554000 au = 1.611647784995 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -11.33384 1 1 s 0.99263 2.1 2.00000 -11.32847 3 1 s 0.99229 3.1 2.00000 -11.27336 2 1 s 1.00030 4.1 2.00000 -1.26005 1 2 s 0.50755 1 4 s -0.36107 3 2 s 0.72825 3 1 py -0.31058 5.1 2.00000 -1.04289 1 2 s 0.39102 1 1 pz 0.37806 2 2 s 0.70895 3 2 s -0.30506 7 1 s 0.35423 6.1 2.00000 -0.80792 1 2 s 0.36212 3 2 s -0.37282 3 1 pz 0.50107 3 1 py -0.26937 5 1 s -0.59519 5 3 s 0.36589 7 1 s -0.28060 7.1 2.00000 -0.72225 1 2 s -0.33013 1 1 pz -0.32459 2 1 pz 0.52835 3 1 py -0.47473 5 1 s -0.37110 5 3 s 0.26767 7 1 s 0.54985 7 3 s -0.30331 8.1 2.00000 -0.58362 1 4 s 0.25035 1 1 pz -0.42391 2 1 pz 0.35522 3 1 pz 0.49472 3 1 py 0.66985 5 1 s 0.29587 1.2 1.94564 -0.54746 1 1 px 0.47711 3 1 px 0.64504 2.2 1.44735 -0.28066 1 1 px 0.32807 2 1 px 0.64993 3 1 px -0.48614 3.2 0.05673 0.22480 1 1 px -0.85104 2 1 px 0.81145 3 1 px 0.34911 1.3 2.00000 -11.32675 3 1 s 1.00082 2.3 2.00000 -0.84368 3 2 s 0.71830 3 4 s 0.33124 3 1 py 0.36842 5 1 s 0.65199 5 3 s -0.27288 3.3 2.00000 -0.65343 1 1 py 0.31040 2 1 py 0.61272 5 1 s -0.25580 7 1 s 0.72615 7 3 s -0.51711 4.3 2.00000 -0.49782 1 1 py 0.56417 2 1 py -0.29978 3 1 pz 0.58307 5 1 s -0.40652 5 3 s 0.26645 7 1 s -0.47320 5.3 0.50000 0.01625 1 4 py 0.39601 1 3 d1- 1.10035 2 4 py -1.01577 2 3 d1- 0.81191 3 4 s 1.53938 3 5 s 4.70026 3 3 pz 0.78441 3 4 py -2.07798 3 4 pz 1.50048 5 3 s 0.41361 5 4 s 3.33784 7 3 s -2.02026 7 4 s 2.04544 7 3 py 0.46148 1.4 0.05028 0.16664 3 1 px 1.21227 Canonical orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 220 0 0 0.96179891 202 0 0 -0.13593700 020 0 2 -0.10430898 ba0 0 2 0.09478927 ab0 0 2 -0.09478927 200 0 2 -0.07427308 2ab 0 0 -0.06531202 2ba 0 0 0.06531202 ba2 0 0 -0.06223323 ab2 0 0 0.06223323 Energy: -153.76411407 CI Coefficients of symmetry 4 ============================= 2b0 a 0 0.68764714 2a0 b 0 -0.68764714 20a b 0 -0.09773886 20b a 0 0.09773886 0a0 b 2 0.06931491 0b0 a 2 -0.06931491 bab a 0 0.05522874 aba b 0 0.05522874 Energy: -153.56694405 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 939.97 500 700 610 900 950 970 1000 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 24.80 500 610 700 1000 520 2100 2140 2142 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 15.49 2.56 12.80 0.01 REAL TIME * 18.07 SEC DISK USED * 3.11 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: 28 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 19 conf 19 CSFs N elec internal: 2073 conf 3710 CSFs N-1 el internal: 1974 conf 4904 CSFs N-2 el internal: 915 conf 2669 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 2 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 8 ( 5 0 3 0 ) Number of active orbitals: 5 ( 0 3 1 1 ) Number of external orbitals: 259 ( 92 49 79 39 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 1.08 sec, npass= 1 Memory used: 2.06 MW Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -153.76411407 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-05 Number of N-2 electron functions: 164 Number of N-1 electron functions: 4904 Number of internal configurations: 1019 Number of singly external configurations: 287921 Number of doubly external configurations: 1401355 Total number of contracted configurations: 1690295 Total number of uncontracted configurations: 24235722 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.23D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 96.06069849 Core energy: -176.53225497 Zeroth-order valence energy: -12.73200679 Zeroth-order total energy: -93.20356327 First-order energy: -60.56055080 Diagonal Coupling coefficients finished. Storage: 611168 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 270688 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 1.04378696 -0.01313609 -153.77725016 -0.01313609 -0.55794145 0.44D-01 0.12D+00 1.63 2 1 1 1.16432793 -0.59198074 -154.35609481 -0.57884465 0.00338104 0.47D-03 0.47D-03 1.78 3 1 1 1.15637118 -0.59135429 -154.35546836 0.00062645 -0.00093939 0.88D-05 0.48D-05 1.94 4 1 1 1.15693677 -0.59154556 -154.35565963 -0.00019127 0.00008799 0.18D-06 0.10D-06 2.10 5 1 1 1.15689386 -0.59153308 -154.35564715 0.00001248 -0.00001365 0.42D-08 0.21D-08 2.26 6 1 1 1.15689978 -0.59153486 -154.35564893 -0.00000178 0.00000168 0.11D-09 0.56D-10 2.42 7 1 1 1.15689909 -0.59153465 -154.35564872 0.00000021 -0.00000025 0.31D-11 0.15D-11 2.58 8 1 1 1.15689920 -0.59153468 -154.35564875 -0.00000003 0.00000003 0.94D-13 0.47D-13 2.74 Energies without level shift correction: 8 1 1 1.15689920 -0.54446492 -154.30857899 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00308355 0.00148475 Space S -0.09520424 0.03960877 Space P -0.44617713 0.11580568 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.5% S 5.8% 2.6% P 0.4% 21.5% 8.0% Initialization: 56.9% Other: 3.3% Total CPU: 2.7 seconds ===================================== gnormi= 1.00148475 gnorms= 0.03960877 gnormp= 0.11580568 gnorm= 1.15689920 ecorri= -0.00308355 ecorrs= -0.09520424 ecorrp= -0.44617713 ecorr= -0.59153468 Reference coefficients greater than 0.0500000 ============================================= 2222222022200 0.9617989 2222220222200 -0.1359369 22222/\022202 -0.1340523 2222202022202 -0.1043090 222222/\22200 -0.0923651 22222/\222200 0.0880111 2222220022202 -0.0742731 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 50 1.4 1.4 8.2 8.2 1 1 1 0.27371492 49 5.3 5.3 8.2 8.2 1 1 1 -0.23646775 50 1.4 1.4 15.2 15.2 1 1 1 0.22007425 50 1.4 1.4 8.2 15.2 1 1 1 0.20891362 49 5.3 5.3 15.2 15.2 1 1 1 -0.18781638 50 1.4 1.4 11.2 11.2 1 1 1 0.18134977 49 5.3 5.3 8.2 15.2 1 1 1 -0.17949243 50 1.4 1.4 3.4 3.4 1 1 1 0.17664705 50 1.4 1.4 5.2 8.2 1 1 1 -0.17322002 50 1.4 1.4 17.1 17.1 1 1 1 0.15966341 49 5.3 5.3 11.2 11.2 1 1 1 -0.15421194 49 5.3 5.3 3.4 3.4 1 1 1 -0.15260008 49 5.3 5.3 5.2 8.2 1 1 1 0.14990549 50 1.4 1.4 11.2 15.2 1 1 1 -0.14610183 50 1.4 1.4 29.1 29.1 1 1 1 0.13889330 49 5.3 5.3 17.1 17.1 1 1 1 -0.13756118 50 1.4 1.4 4.2 8.2 1 1 1 0.13059424 50 1.4 1.4 20.1 20.1 1 1 1 0.13024972 50 1.4 1.4 8.2 11.2 1 1 1 -0.12736920 49 5.3 5.3 11.2 15.2 1 1 1 0.12500857 50 1.4 1.4 5.2 5.2 1 1 1 0.12297789 50 1.4 1.4 5.2 15.2 1 1 1 -0.11990505 50 1.4 1.4 20.2 20.2 1 1 1 0.11987231 50 1.4 1.4 31.1 31.1 1 1 1 0.11956218 49 5.3 5.3 29.1 29.1 1 1 1 -0.11911939 50 1.4 1.4 28.1 28.1 1 1 1 0.11857125 50 1.4 1.4 17.1 29.1 1 1 1 0.11855289 50 1.4 1.4 3.4 7.4 1 1 1 -0.11831372 50 1.4 1.4 3.4 6.4 1 1 1 0.11694254 49 5.3 5.3 4.2 8.2 1 1 1 -0.11248838 49 5.3 5.3 20.1 20.1 1 1 1 -0.11020092 49 5.3 5.3 8.2 11.2 1 1 1 0.10935635 49 5.3 5.3 5.2 5.2 1 1 1 -0.10673860 50 1.4 1.4 27.1 27.1 1 1 1 0.10642612 50 1.4 1.4 12.4 12.4 1 1 1 0.10542863 49 5.3 5.3 5.2 15.2 1 1 1 0.10309565 50 1.4 1.4 10.4 10.4 1 1 1 0.10267585 49 5.3 5.3 3.4 7.4 1 1 1 0.10210252 49 5.3 5.3 17.1 29.1 1 1 1 -0.10199717 49 5.3 5.3 31.1 31.1 1 1 1 -0.10182613 50 1.4 1.4 11.2 13.2 1 1 1 -0.10085386 49 5.3 5.3 3.4 6.4 1 1 1 -0.10075739 49 5.3 5.3 20.2 20.2 1 1 1 -0.10073533 49 5.3 5.3 28.1 28.1 1 1 1 -0.10053459 50 1.4 1.4 17.1 24.1 1 1 1 0.10052687 26 2.2 1.2 8.2 8.2 1 1 1 -0.10043067 50 1.4 1.4 4.2 15.2 1 1 1 0.09829793 50 1.4 1.4 14.2 14.2 1 1 1 0.09475159 50 1.4 1.4 7.4 7.4 1 1 1 0.09407418 50 1.4 1.4 3.4 10.4 1 1 1 0.09384351 50 1.4 1.4 4.2 11.2 1 1 1 -0.09322508 50 1.4 1.4 20.1 23.1 1 1 1 -0.09166500 50 1.4 1.4 13.2 15.2 1 1 1 0.09050025 50 1.4 1.4 4.2 5.2 1 1 1 -0.09045868 49 5.3 5.3 27.1 27.1 1 1 1 -0.08997115 50 1.4 1.4 6.4 6.4 1 1 1 0.08985364 49 5.3 5.3 12.4 12.4 1 1 1 -0.08958794 50 1.4 1.4 6.4 7.4 1 1 1 -0.08946218 49 5.3 5.3 10.4 10.4 1 1 1 -0.08799806 50 1.4 1.4 8.2 14.2 1 1 1 0.08713974 50 1.4 1.4 17.1 19.1 1 1 1 0.08711432 49 5.3 5.3 17.1 24.1 1 1 1 -0.08675122 50 1.4 1.4 43.1 43.1 1 1 1 0.08588100 50 1.4 1.4 4.2 4.2 1 1 1 0.08564686 49 5.3 5.3 11.2 13.2 1 1 1 0.08543327 50 1.4 1.4 17.1 22.1 1 1 1 0.08502114 50 1.4 1.4 20.1 28.1 1 1 1 0.08463533 49 5.3 5.3 4.2 15.2 1 1 1 -0.08458811 50 1.4 1.4 3.4 12.4 1 1 1 -0.08395491 50 1.4 1.4 10.4 12.4 1 1 1 -0.08362357 50 1.4 1.4 17.1 31.1 1 1 1 -0.08335958 50 1.4 1.4 6.2 11.2 1 1 1 0.08307305 50 1.4 1.4 5.2 11.2 1 1 1 0.08300639 26 2.2 1.2 15.2 15.2 1 1 1 -0.08269233 50 1.4 1.4 17.1 27.1 1 1 1 0.08257542 50 1.4 1.4 29.1 31.1 1 1 1 -0.08146486 49 5.3 5.3 7.4 7.4 1 1 1 -0.08118519 50 1.4 1.4 22.1 29.1 1 1 1 0.08080293 49 5.3 5.3 3.4 10.4 1 1 1 -0.08068992 50 1.4 1.4 24.1 24.1 1 1 1 0.08062600 49 5.3 5.3 14.2 14.2 1 1 1 -0.08043395 50 1.4 1.4 12.3 12.3 1 1 1 0.08039791 50 1.4 1.4 22.1 31.1 1 1 1 -0.07964969 49 5.3 5.3 4.2 11.2 1 1 1 0.07947159 50 1.4 1.4 17.1 26.1 1 1 1 0.07933896 50 1.4 1.4 23.1 23.1 1 1 1 0.07899160 50 1.4 1.4 17.1 37.1 1 1 1 -0.07888050 50 1.4 1.4 37.1 37.1 1 1 1 0.07862093 50 1.4 1.4 13.2 13.2 1 1 1 0.07857196 50 1.4 1.4 26.1 31.1 1 1 1 -0.07847013 50 1.4 1.4 24.1 29.1 1 1 1 0.07827754 26 2.2 1.2 8.2 15.2 1 1 1 -0.07798262 49 5.3 5.3 13.2 15.2 1 1 1 -0.07790906 49 5.3 5.3 4.2 5.2 1 1 1 0.07783990 50 1.4 1.4 26.1 26.1 1 1 1 0.07763553 50 1.4 1.4 6.4 12.4 1 1 1 -0.07758439 49 5.3 5.3 20.1 23.1 1 1 1 0.07743366 49 5.3 5.3 6.4 6.4 1 1 1 -0.07713647 49 5.3 5.3 6.4 7.4 1 1 1 0.07701559 50 1.4 1.4 8.2 13.2 1 1 1 0.07681894 50 1.4 1.4 18.2 18.2 1 1 1 0.07677961 50 1.4 1.4 7.4 12.4 1 1 1 0.07634162 49 5.3 5.3 8.2 14.2 1 1 1 -0.07594453 50 1.4 1.4 20.1 27.1 1 1 1 -0.07590680 50 1.4 1.4 6.2 8.2 1 1 1 -0.07570755 49 5.3 5.3 17.1 19.1 1 1 1 -0.07506925 50 1.4 1.4 6.4 10.4 1 1 1 0.07492363 50 1.4 1.4 22.1 22.1 1 1 1 0.07381416 49 5.3 5.3 4.2 4.2 1 1 1 -0.07354236 49 5.3 5.3 17.1 22.1 1 1 1 -0.07340659 50 1.4 1.4 26.1 29.1 1 1 1 0.07291080 49 5.3 5.3 17.1 31.1 1 1 1 0.07282590 49 5.3 5.3 43.1 43.1 1 1 1 -0.07271902 50 1.4 1.4 6.2 15.2 1 1 1 -0.07270889 50 1.4 1.4 7.4 10.4 1 1 1 -0.07254080 29 3.2 1.2 8.2 8.2 1 1 1 0.07245674 49 5.3 5.3 3.4 12.4 1 1 1 0.07195545 50 1.4 1.4 19.1 29.1 1 1 1 0.07134445 49 5.3 5.3 10.4 12.4 1 1 1 0.07133169 49 5.3 5.3 5.2 11.2 1 1 1 -0.07130928 49 5.3 5.3 20.1 28.1 1 1 1 -0.07107711 49 5.3 5.3 29.1 31.1 1 1 1 0.07070748 49 5.3 5.3 17.1 27.1 1 1 1 -0.07063163 49 5.3 5.3 6.2 11.2 1 1 1 -0.07043952 31 3.2 2.2 8.2 8.2 1 1 1 0.07000464 49 5.3 5.3 22.1 29.1 1 1 1 -0.06940395 49 5.3 5.3 24.1 24.1 1 1 1 -0.06919918 49 5.3 5.3 22.1 31.1 1 1 1 0.06890171 49 5.3 5.3 12.3 12.3 1 1 1 -0.06872024 26 2.2 1.2 11.2 11.2 1 1 1 -0.06868497 49 5.3 5.3 17.1 26.1 1 1 1 -0.06848096 50 1.4 1.4 19.1 19.1 1 1 1 0.06832734 49 5.3 5.3 17.1 37.1 1 1 1 0.06809064 49 5.3 5.3 24.1 29.1 1 1 1 -0.06787636 49 5.3 5.3 37.1 37.1 1 1 1 -0.06760541 49 5.3 5.3 26.1 31.1 1 1 1 0.06755486 50 1.4 1.4 10.4 14.4 1 1 1 0.06754487 50 1.4 1.4 17.1 20.1 1 1 1 -0.06753496 50 1.4 1.4 25.2 25.2 1 1 1 0.06745867 50 1.4 1.4 24.1 27.1 1 1 1 0.06733491 50 1.4 1.4 14.1 20.1 1 1 1 -0.06701850 50 1.4 1.4 20.1 24.1 1 1 1 -0.06700179 50 1.4 1.4 12.4 14.4 1 1 1 -0.06677219 49 5.3 5.3 23.1 23.1 1 1 1 -0.06676763 26 2.2 1.2 3.4 3.4 1 1 1 -0.06659425 50 1.4 1.4 30.1 30.1 1 1 1 0.06625514 49 5.3 5.3 8.2 13.2 1 1 1 -0.06621563 49 5.3 5.3 6.4 12.4 1 1 1 0.06620384 50 1.4 1.4 29.1 37.1 1 1 1 -0.06619135 49 5.3 5.3 26.1 26.1 1 1 1 -0.06601021 50 1.4 1.4 3.4 5.4 1 1 1 0.06583225 49 5.3 5.3 7.4 12.4 1 1 1 -0.06551509 49 5.3 5.3 18.2 18.2 1 1 1 -0.06529584 50 1.4 1.4 29.1 43.1 1 1 1 0.06518074 49 5.3 5.3 6.2 8.2 1 1 1 0.06490053 49 5.3 5.3 13.2 13.2 1 1 1 -0.06477004 49 5.3 5.3 6.4 10.4 1 1 1 -0.06415439 50 1.4 1.4 15.2 23.2 1 1 1 0.06392999 49 5.3 5.3 22.1 22.1 1 1 1 -0.06367127 49 5.3 5.3 20.1 27.1 1 1 1 0.06337308 49 5.3 5.3 7.4 10.4 1 1 1 0.06239452 26 2.2 1.2 5.2 8.2 1 1 1 0.06233625 50 1.4 1.4 20.1 29.1 1 1 1 -0.06232224 49 5.3 5.3 26.1 29.1 1 1 1 -0.06221275 49 5.3 5.3 6.2 15.2 1 1 1 0.06219942 50 1.4 1.4 18.1 29.1 1 1 1 0.06197299 50 1.4 1.4 23.2 23.2 1 1 1 0.06173426 50 1.4 1.4 3.4 14.4 1 1 1 0.06145804 49 5.3 5.3 19.1 29.1 1 1 1 -0.06139743 50 1.4 1.4 31.1 37.1 1 1 1 0.06127048 50 1.4 1.4 8.2 20.2 1 1 1 -0.06116684 50 1.4 1.4 7.2 8.2 1 1 1 0.06047505 50 1.4 1.4 23.1 28.1 1 1 1 -0.06026355 26 2.2 1.2 17.1 17.1 1 1 1 -0.06019541 50 1.4 1.4 22.1 26.1 1 1 1 0.06008557 50 1.4 1.4 19.1 24.1 1 1 1 0.05949400 49 5.3 5.3 19.1 19.1 1 1 1 -0.05888235 50 1.4 1.4 14.4 14.4 1 1 1 0.05849930 50 1.4 1.4 17.1 25.1 1 1 1 -0.05847567 50 1.4 1.4 24.1 37.1 1 1 1 -0.05831341 50 1.4 1.4 28.1 31.1 1 1 1 -0.05827834 26 2.2 1.2 11.2 15.2 1 1 1 0.05827625 50 1.4 1.4 17.1 43.1 1 1 1 0.05809092 50 1.4 1.4 17.1 45.1 1 1 1 -0.05808269 29 3.2 1.2 15.2 15.2 1 1 1 0.05788008 49 5.3 5.3 10.4 14.4 1 1 1 -0.05770625 49 5.3 5.3 14.1 20.1 1 1 1 0.05743459 49 5.3 5.3 17.1 20.1 1 1 1 0.05734870 49 5.3 5.3 24.1 27.1 1 1 1 -0.05732892 49 5.3 5.3 29.1 37.1 1 1 1 0.05720889 49 5.3 5.3 20.1 24.1 1 1 1 0.05700357 50 1.4 1.4 14.2 25.2 1 1 1 -0.05680582 49 5.3 5.3 12.4 14.4 1 1 1 0.05664400 50 1.4 1.4 8.2 12.2 1 1 1 -0.05657715 49 5.3 5.3 30.1 30.1 1 1 1 -0.05639663 49 5.3 5.3 3.4 5.4 1 1 1 -0.05615514 50 1.4 1.4 12.1 17.1 1 1 1 -0.05605891 50 1.4 1.4 4.2 13.2 1 1 1 0.05593246 50 1.4 1.4 43.1 45.1 1 1 1 -0.05587683 50 1.4 1.4 6.4 14.4 1 1 1 0.05570470 49 5.3 5.3 29.1 43.1 1 1 1 -0.05570346 49 5.3 5.3 25.2 25.2 1 1 1 -0.05566149 31 3.2 2.2 15.2 15.2 1 1 1 0.05543106 50 1.4 1.4 20.1 30.1 1 1 1 0.05522531 29 3.2 1.2 8.2 15.2 1 1 1 0.05514602 50 1.4 1.4 8.2 23.2 1 1 1 0.05485610 50 1.4 1.4 14.1 14.1 1 1 1 0.05479406 50 1.4 1.4 5.4 7.4 1 1 1 -0.05473979 50 1.4 1.4 4.2 6.2 1 1 1 -0.05467958 49 5.3 5.3 15.2 23.2 1 1 1 -0.05465633 50 1.4 1.4 17.1 30.1 1 1 1 -0.05461899 50 1.4 1.4 14.1 23.1 1 1 1 0.05455074 50 1.4 1.4 17.1 18.1 1 1 1 0.05444943 50 1.4 1.4 37.1 43.1 1 1 1 -0.05438864 49 5.3 5.3 18.1 29.1 1 1 1 -0.05399122 50 1.4 1.4 45.1 45.1 1 1 1 0.05395719 50 1.4 1.4 7.4 14.4 1 1 1 -0.05376828 50 1.4 1.4 13.1 20.1 1 1 1 -0.05376809 49 5.3 5.3 20.1 29.1 1 1 1 0.05369842 50 1.4 1.4 8.4 8.4 1 1 1 0.05365064 50 1.4 1.4 5.4 6.4 1 1 1 0.05341473 50 1.4 1.4 5.2 6.2 1 1 1 0.05338692 49 5.3 5.3 31.1 37.1 1 1 1 -0.05306561 50 1.4 1.4 11.2 19.2 1 1 1 0.05298769 31 3.2 2.2 8.2 15.2 1 1 1 0.05298402 50 1.4 1.4 18.2 23.2 1 1 1 0.05287305 50 1.4 1.4 29.1 45.1 1 1 1 -0.05282569 49 5.3 5.3 3.4 14.4 1 1 1 -0.05268927 26 2.2 1.2 4.2 8.2 1 1 1 -0.05254036 50 1.4 1.4 19.1 30.1 1 1 1 -0.05247286 50 1.4 1.4 19.1 20.1 1 1 1 -0.05243278 49 5.3 5.3 8.2 20.2 1 1 1 0.05231634 50 1.4 1.4 7.2 15.2 1 1 1 0.05214944 49 5.3 5.3 7.2 8.2 1 1 1 -0.05207455 26 2.2 1.2 29.1 29.1 1 1 1 -0.05186796 49 5.3 5.3 19.1 24.1 1 1 1 -0.05148815 49 5.3 5.3 23.2 23.2 1 1 1 -0.05147387 49 5.3 5.3 22.1 26.1 1 1 1 -0.05147077 50 1.4 1.4 26.1 28.1 1 1 1 0.05137928 50 1.4 1.4 44.1 44.1 1 1 1 0.05135088 50 1.4 1.4 6.2 6.2 1 1 1 0.05130454 50 1.4 1.4 12.2 12.2 1 1 1 0.05127864 50 1.4 1.4 20.1 44.1 1 1 1 -0.05124798 50 1.4 1.4 24.1 30.1 1 1 1 -0.05108347 50 1.4 1.4 37.1 45.1 1 1 1 0.05065275 49 5.3 5.3 23.1 28.1 1 1 1 0.05051607 50 1.4 1.4 8.2 18.2 1 1 1 0.05050126 49 5.3 5.3 17.1 25.1 1 1 1 0.05042251 50 1.4 1.4 10.2 10.2 1 1 1 0.05024992 49 5.3 5.3 24.1 37.1 1 1 1 0.05021625 50 1.4 1.4 5.4 12.4 1 1 1 -0.05000678 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 0.00148475 -0.00308355 0.58483442 Singles 0.03960877 -0.09520424 -0.20686956 Pairs 0.11580568 -0.44617713 -0.96949955 Total 1.15689920 -0.54446492 -0.59153468 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -153.76411407 Nuclear energy 96.06069849 Kinetic energy 154.09606166 One electron energy -396.26198073 Two electron energy 145.84563349 Virial quotient -1.00168458 Correlation energy -0.59153468 !RSPT2 STATE 1.1 Energy -154.355648752096 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.72096175 Dipole moment /Debye 0.00000000 0.00000000 -1.83238196 !RSPT expec <1.1|H|1.1> -154.292813458342 Correlation energy -0.61165189 !RSPT3 STATE 1.1 Energy -154.375765960214 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 939.97 500 700 610 900 950 970 1000 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 24.80 500 610 700 1000 520 2100 2140 2142 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 23.31 7.82 2.56 12.80 0.01 REAL TIME * 26.34 SEC DISK USED * 3.11 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 4 Singlet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 10 conf 11 CSFs N elec internal: 1713 conf 3182 CSFs N-1 el internal: 1434 conf 4220 CSFs N-2 el internal: 534 conf 2348 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 8 ( 5 0 3 0 ) Number of active orbitals: 5 ( 0 3 1 1 ) Number of external orbitals: 259 ( 92 49 79 39 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -153.56694405 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.74D-01 Number of N-2 electron functions: 160 Number of N-1 electron functions: 4220 Number of internal configurations: 869 Number of singly external configurations: 231419 Number of doubly external configurations: 1356963 Total number of contracted configurations: 1589251 Total number of uncontracted configurations: 21370447 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.23D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 96.06069849 Core energy: -176.53225497 Zeroth-order valence energy: -15.82198866 Zeroth-order total energy: -96.29354514 First-order energy: -57.27339892 Diagonal Coupling coefficients finished. Storage: 546944 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 288431 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 1.04525807 -0.01357742 -153.58052147 -0.01357742 -0.50879902 0.45D-01 0.10D+00 0.10 2 1 1 1.15024166 -0.56702303 -154.13396708 -0.55344561 -0.00121588 0.12D-03 0.19D-03 0.23 3 1 1 1.15535318 -0.56936055 -154.13630460 -0.00233752 -0.00034680 0.18D-05 0.77D-06 0.37 4 1 1 1.15564515 -0.56945339 -154.13639744 -0.00009284 -0.00001791 0.24D-07 0.21D-07 0.50 5 1 1 1.15566412 -0.56945916 -154.13640321 -0.00000577 -0.00000308 0.11D-08 0.28D-09 0.64 6 1 1 1.15566594 -0.56945970 -154.13640375 -0.00000054 -0.00000028 0.26D-10 0.19D-10 0.77 7 1 1 1.15566620 -0.56945978 -154.13640383 -0.00000007 -0.00000005 0.16D-11 0.39D-12 0.91 Energies without level shift correction: 7 1 1 1.15566620 -0.52275992 -154.08970397 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00488478 0.00233732 Space S -0.10507197 0.04590642 Space P -0.41280317 0.10742245 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.3% S 12.1% 6.6% P 0.0% 46.2% 17.6% Initialization: 5.5% Other: 8.8% Total CPU: 0.9 seconds ===================================== gnormi= 1.00233732 gnorms= 0.04590642 gnormp= 0.10742245 gnorm= 1.15566620 ecorri= -0.00488478 ecorrs= -0.10507197 ecorrp= -0.41280317 ecorr= -0.56945978 Reference coefficients greater than 0.0500000 ============================================= 222222/0222\0 0.9724799 2222220/222\0 0.1382238 222220/0222\2 -0.0980264 22222//\222\0 0.0780522 22222/00222\2 -0.0695045 222220/2222\0 -0.0690122 22222/\/222\0 -0.0653938 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00233732 -0.00488478 0.55881745 Singles 0.04590642 -0.10507197 -0.22891678 Pairs 0.10742245 -0.41280315 -0.89936044 Total 1.15566620 -0.52275990 -0.56945978 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -153.56694405 Nuclear energy 96.06069849 Kinetic energy 153.66530544 One electron energy -391.81959642 Two electron energy 141.62249411 Virial quotient -1.00306574 Correlation energy -0.56945978 !RSPT2 STATE 1.4 Energy -154.136403828652 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.62007181 Dipole moment /Debye 0.00000000 0.00000000 1.57596210 !RSPT expec <1.4|H|1.4> -154.078534386187 Correlation energy -0.59122766 !RSPT3 STATE 1.4 Energy -154.158171718257 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 939.97 500 700 610 900 950 970 1000 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 24.80 500 610 700 1000 520 2100 2140 2142 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 28.84 5.51 7.82 2.56 12.80 0.01 REAL TIME * 32.14 SEC DISK USED * 3.11 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: 28 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 19 conf 19 CSFs N elec internal: 2073 conf 3710 CSFs N-1 el internal: 1974 conf 4904 CSFs N-2 el internal: 915 conf 2669 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 2 Maximum number of open shell orbitals in internal spaces: 8 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 8 ( 5 0 3 0 ) Number of active orbitals: 5 ( 0 3 1 1 ) Number of external orbitals: 259 ( 92 49 79 39 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -153.76411407 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-05 Number of N-2 electron functions: 164 Number of N-1 electron functions: 4904 Number of internal configurations: 1019 Number of singly external configurations: 287921 Number of doubly external configurations: 1401355 Total number of contracted configurations: 1690295 Total number of uncontracted configurations: 24235722 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.23D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 96.06069849 Core energy: -176.53225497 Zeroth-order valence energy: -7.80016363 Zeroth-order total energy: -88.27172011 First-order energy: -65.49239396 Diagonal Coupling coefficients finished. Storage: 611168 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 270688 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 1.04009297 -0.01202789 -153.77614196 -0.01202789 -0.55418931 0.40D-01 0.12D+00 0.13 2 1 1 1.16099168 -0.58798631 -154.35210037 -0.57595841 0.00296669 0.32D-03 0.43D-03 0.29 3 1 1 1.15317280 -0.58724696 -154.35136103 0.00073935 -0.00084213 0.57D-05 0.36D-05 0.45 4 1 1 1.15369356 -0.58742032 -154.35153439 -0.00017336 0.00007283 0.86D-07 0.69D-07 0.61 5 1 1 1.15365827 -0.58741001 -154.35152407 0.00001031 -0.00001104 0.19D-08 0.12D-08 0.77 6 1 1 1.15366260 -0.58741130 -154.35152537 -0.00000129 0.00000126 0.38D-10 0.27D-10 0.92 7 1 1 1.15366218 -0.58741117 -154.35152524 0.00000013 -0.00000018 0.95D-12 0.61D-12 1.09 8 1 1 1.15366224 -0.58741119 -154.35152526 -0.00000002 0.00000002 0.23D-13 0.16D-13 1.25 Energies without level shift correction: 8 1 1 1.15366224 -0.54131252 -154.30542658 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00301563 0.00140855 Space S -0.09275469 0.03691828 Space P -0.44554219 0.11533542 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.4% S 12.8% 5.6% P 0.0% 49.6% 13.6% Initialization: 5.6% Other: 10.4% Total CPU: 1.2 seconds ===================================== gnormi= 1.00140855 gnorms= 0.03691828 gnormp= 0.11533542 gnorm= 1.15366224 ecorri= -0.00301563 ecorrs= -0.09275469 ecorrp= -0.44554219 ecorr= -0.58741119 Reference coefficients greater than 0.0500000 ============================================= 2222222022200 0.9617989 2222220222200 -0.1359369 22222/\022202 -0.1340523 2222202022202 -0.1043090 222222/\22200 -0.0923651 22222/\222200 0.0880111 2222220022202 -0.0742731 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 50 1.4 1.4 8.2 8.2 1 1 1 0.20481829 49 5.3 5.3 8.2 8.2 1 1 1 -0.17619003 50 1.4 1.4 15.2 15.2 1 1 1 0.15763401 50 1.4 1.4 8.2 15.2 1 1 1 0.15265397 49 5.3 5.3 15.2 15.2 1 1 1 -0.13312426 50 1.4 1.4 5.2 8.2 1 1 1 -0.13188378 50 1.4 1.4 3.4 3.4 1 1 1 0.13099369 50 1.4 1.4 11.2 11.2 1 1 1 0.13056954 49 5.3 5.3 8.2 15.2 1 1 1 -0.13029921 50 1.4 1.4 17.1 17.1 1 1 1 0.11813887 49 5.3 5.3 5.2 8.2 1 1 1 0.11362147 49 5.3 5.3 3.4 3.4 1 1 1 -0.11287437 49 5.3 5.3 11.2 11.2 1 1 1 -0.10973612 50 1.4 1.4 11.2 15.2 1 1 1 -0.10476325 49 5.3 5.3 17.1 17.1 1 1 1 -0.10138018 50 1.4 1.4 29.1 29.1 1 1 1 0.10041432 50 1.4 1.4 4.2 8.2 1 1 1 0.09803374 50 1.4 1.4 5.2 5.2 1 1 1 0.09547241 50 1.4 1.4 8.2 11.2 1 1 1 -0.09385835 50 1.4 1.4 20.1 20.1 1 1 1 0.09300023 49 5.3 5.3 11.2 15.2 1 1 1 0.08924073 50 1.4 1.4 5.2 15.2 1 1 1 -0.08875181 50 1.4 1.4 3.4 7.4 1 1 1 -0.08688667 50 1.4 1.4 17.1 29.1 1 1 1 0.08651618 50 1.4 1.4 31.1 31.1 1 1 1 0.08549454 49 5.3 5.3 29.1 29.1 1 1 1 -0.08544087 50 1.4 1.4 3.4 6.4 1 1 1 0.08526525 50 1.4 1.4 28.1 28.1 1 1 1 0.08483942 49 5.3 5.3 4.2 8.2 1 1 1 -0.08455620 50 1.4 1.4 20.2 20.2 1 1 1 0.08390015 49 5.3 5.3 5.2 5.2 1 1 1 -0.08246152 49 5.3 5.3 8.2 11.2 1 1 1 0.08026850 49 5.3 5.3 20.1 20.1 1 1 1 -0.07754379 26 2.2 1.2 8.2 8.2 1 1 1 -0.07587002 49 5.3 5.3 5.2 15.2 1 1 1 0.07581629 50 1.4 1.4 27.1 27.1 1 1 1 0.07549526 49 5.3 5.3 3.4 7.4 1 1 1 0.07479923 49 5.3 5.3 17.1 29.1 1 1 1 -0.07412478 50 1.4 1.4 17.1 24.1 1 1 1 0.07405798 50 1.4 1.4 12.4 12.4 1 1 1 0.07379696 50 1.4 1.4 10.4 10.4 1 1 1 0.07319824 49 5.3 5.3 3.4 6.4 1 1 1 -0.07316969 50 1.4 1.4 4.2 15.2 1 1 1 0.07201074 49 5.3 5.3 31.1 31.1 1 1 1 -0.07189096 50 1.4 1.4 11.2 13.2 1 1 1 -0.07169598 49 5.3 5.3 28.1 28.1 1 1 1 -0.07082696 50 1.4 1.4 4.2 5.2 1 1 1 -0.06915204 49 5.3 5.3 20.2 20.2 1 1 1 -0.06892174 50 1.4 1.4 7.4 7.4 1 1 1 0.06877097 50 1.4 1.4 4.2 11.2 1 1 1 -0.06815950 50 1.4 1.4 3.4 10.4 1 1 1 0.06787776 50 1.4 1.4 14.2 14.2 1 1 1 0.06689767 50 1.4 1.4 20.1 23.1 1 1 1 -0.06510157 50 1.4 1.4 6.4 7.4 1 1 1 -0.06461799 50 1.4 1.4 6.4 6.4 1 1 1 0.06457381 50 1.4 1.4 13.2 15.2 1 1 1 0.06448708 50 1.4 1.4 17.1 19.1 1 1 1 0.06429124 50 1.4 1.4 8.2 14.2 1 1 1 0.06421093 50 1.4 1.4 4.2 4.2 1 1 1 0.06417038 49 5.3 5.3 17.1 24.1 1 1 1 -0.06375544 49 5.3 5.3 27.1 27.1 1 1 1 -0.06288570 50 1.4 1.4 17.1 22.1 1 1 1 0.06288087 50 1.4 1.4 5.2 11.2 1 1 1 0.06243571 49 5.3 5.3 10.4 10.4 1 1 1 -0.06229375 50 1.4 1.4 17.1 31.1 1 1 1 -0.06211938 49 5.3 5.3 12.4 12.4 1 1 1 -0.06202237 49 5.3 5.3 4.2 15.2 1 1 1 -0.06199453 26 2.2 1.2 15.2 15.2 1 1 1 -0.06049044 50 1.4 1.4 6.2 11.2 1 1 1 0.06025513 50 1.4 1.4 3.4 12.4 1 1 1 -0.06003764 49 5.3 5.3 11.2 13.2 1 1 1 0.05996219 50 1.4 1.4 43.1 43.1 1 1 1 0.05983333 50 1.4 1.4 17.1 27.1 1 1 1 0.05977819 49 5.3 5.3 4.2 5.2 1 1 1 0.05967562 50 1.4 1.4 20.1 28.1 1 1 1 0.05954542 50 1.4 1.4 29.1 31.1 1 1 1 -0.05944094 49 5.3 5.3 7.4 7.4 1 1 1 -0.05913837 50 1.4 1.4 10.4 12.4 1 1 1 -0.05888936 50 1.4 1.4 24.1 24.1 1 1 1 0.05872661 50 1.4 1.4 22.1 29.1 1 1 1 0.05856924 50 1.4 1.4 12.3 12.3 1 1 1 0.05850553 50 1.4 1.4 17.1 26.1 1 1 1 0.05841779 50 1.4 1.4 22.1 31.1 1 1 1 -0.05818251 49 5.3 5.3 3.4 10.4 1 1 1 -0.05808307 26 2.2 1.2 8.2 15.2 1 1 1 -0.05786386 49 5.3 5.3 4.2 11.2 1 1 1 0.05758452 50 1.4 1.4 24.1 29.1 1 1 1 0.05742891 50 1.4 1.4 17.1 37.1 1 1 1 -0.05720552 50 1.4 1.4 6.2 8.2 1 1 1 -0.05671487 50 1.4 1.4 26.1 31.1 1 1 1 -0.05669895 50 1.4 1.4 23.1 23.1 1 1 1 0.05624206 50 1.4 1.4 37.1 37.1 1 1 1 0.05616355 49 5.3 5.3 14.2 14.2 1 1 1 -0.05602601 49 5.3 5.3 8.2 14.2 1 1 1 -0.05600949 50 1.4 1.4 8.2 13.2 1 1 1 0.05587987 49 5.3 5.3 13.2 15.2 1 1 1 -0.05574442 50 1.4 1.4 26.1 26.1 1 1 1 0.05568370 49 5.3 5.3 6.4 7.4 1 1 1 0.05546648 49 5.3 5.3 17.1 19.1 1 1 1 -0.05521220 49 5.3 5.3 6.4 6.4 1 1 1 -0.05501228 50 1.4 1.4 13.2 13.2 1 1 1 0.05495302 50 1.4 1.4 6.4 12.4 1 1 1 -0.05467242 50 1.4 1.4 7.4 12.4 1 1 1 0.05448851 49 5.3 5.3 17.1 31.1 1 1 1 0.05446303 50 1.4 1.4 22.1 22.1 1 1 1 0.05445213 49 5.3 5.3 4.2 4.2 1 1 1 -0.05445160 50 1.4 1.4 18.2 18.2 1 1 1 0.05419820 49 5.3 5.3 20.1 23.1 1 1 1 0.05415531 49 5.3 5.3 17.1 22.1 1 1 1 -0.05411000 29 3.2 1.2 8.2 8.2 1 1 1 0.05392992 49 5.3 5.3 5.2 11.2 1 1 1 -0.05342425 50 1.4 1.4 6.4 10.4 1 1 1 0.05330650 50 1.4 1.4 6.2 15.2 1 1 1 -0.05290022 50 1.4 1.4 20.1 27.1 1 1 1 -0.05286364 50 1.4 1.4 26.1 29.1 1 1 1 0.05235435 50 1.4 1.4 7.4 10.4 1 1 1 -0.05222890 31 3.2 2.2 8.2 8.2 1 1 1 0.05210409 50 1.4 1.4 19.1 29.1 1 1 1 0.05195438 49 5.3 5.3 29.1 31.1 1 1 1 0.05163690 49 5.3 5.3 3.4 12.4 1 1 1 0.05115673 49 5.3 5.3 17.1 27.1 1 1 1 -0.05078496 26 2.2 1.2 11.2 11.2 1 1 1 -0.05060784 49 5.3 5.3 6.2 11.2 1 1 1 -0.05051550 50 1.4 1.4 19.1 19.1 1 1 1 0.05040922 49 5.3 5.3 22.1 31.1 1 1 1 0.05033945 49 5.3 5.3 17.1 26.1 1 1 1 -0.05024997 49 5.3 5.3 22.1 29.1 1 1 1 -0.05006693 49 5.3 5.3 24.1 24.1 1 1 1 -0.05000871 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 0.00140855 -0.00301563 0.58086629 Singles 0.03691828 -0.09275469 -0.20130753 Pairs 0.11533542 -0.44554219 -0.96696995 Total 1.15366224 -0.54131251 -0.58741119 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -153.76411407 Nuclear energy 96.06069849 Kinetic energy 154.13705146 One electron energy -396.36612984 Two electron energy 145.95390609 Virial quotient -1.00139145 Correlation energy -0.58741119 !RSPT2 STATE 1.1 Energy -154.351525256054 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.73051307 Dipole moment /Debye 0.00000000 0.00000000 -1.85665742 !RSPT expec <1.1|H|1.1> -154.293809700433 Correlation energy -0.61108985 !RSPT3 STATE 1.1 Energy -154.375203912756 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 939.97 500 700 610 900 950 970 1000 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 24.80 500 610 700 1000 520 2100 2140 2142 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 35.16 6.32 5.51 7.82 2.56 12.80 0.01 REAL TIME * 38.77 SEC DISK USED * 3.11 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 4 Singlet Number of electrons: 28 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 10 conf 11 CSFs N elec internal: 1713 conf 3182 CSFs N-1 el internal: 1434 conf 4220 CSFs N-2 el internal: 534 conf 2348 CSFs Number of electrons in valence space: 20 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 8 ( 5 0 3 0 ) Number of active orbitals: 5 ( 0 3 1 1 ) Number of external orbitals: 259 ( 92 49 79 39 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -153.56694405 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.74D-01 Number of N-2 electron functions: 160 Number of N-1 electron functions: 4220 Number of internal configurations: 869 Number of singly external configurations: 231419 Number of doubly external configurations: 1356963 Total number of contracted configurations: 1589251 Total number of uncontracted configurations: 21370447 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.23D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 96.06069849 Core energy: -176.53225497 Zeroth-order valence energy: -11.10238856 Zeroth-order total energy: -91.57394504 First-order energy: -61.99299902 Diagonal Coupling coefficients finished. Storage: 546944 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 0 passes. Storage: 288431 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 1.04013600 -0.01204080 -153.57898485 -0.01204080 -0.50242771 0.40D-01 0.10D+00 0.10 2 1 1 1.14350075 -0.55853298 -154.12547703 -0.54649217 -0.00119717 0.90D-04 0.17D-03 0.24 3 1 1 1.14852447 -0.56079134 -154.12773539 -0.00225836 -0.00031414 0.11D-05 0.63D-06 0.37 4 1 1 1.14879527 -0.56087684 -154.12782089 -0.00008550 -0.00001660 0.98D-08 0.94D-08 0.51 5 1 1 1.14881077 -0.56088154 -154.12782560 -0.00000470 -0.00000248 0.22D-09 0.99D-10 0.64 6 1 1 1.14881207 -0.56088192 -154.12782598 -0.00000038 -0.00000022 0.29D-11 0.25D-11 0.78 7 1 1 1.14881220 -0.56088196 -154.12782602 -0.00000004 -0.00000003 0.82D-13 0.36D-13 0.91 Energies without level shift correction: 7 1 1 1.14881220 -0.51623830 -154.08318235 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00472084 0.00214847 Space S -0.10064681 0.04087491 Space P -0.41087065 0.10578882 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.3% S 13.2% 6.6% P 1.1% 45.1% 15.4% Initialization: 5.5% Other: 9.9% Total CPU: 0.9 seconds ===================================== gnormi= 1.00214847 gnorms= 0.04087491 gnormp= 0.10578882 gnorm= 1.14881220 ecorri= -0.00472084 ecorrs= -0.10064681 ecorrp= -0.41087065 ecorr= -0.56088196 Reference coefficients greater than 0.0500000 ============================================= 222222/0222\0 0.9724799 2222220/222\0 0.1382238 222220/0222\2 -0.0980264 22222//\222\0 0.0780522 22222/00222\2 -0.0695045 222220/2222\0 -0.0690122 22222/\/222\0 -0.0653938 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00214847 -0.00472084 0.55062375 Singles 0.04087491 -0.10064681 -0.21870125 Pairs 0.10578882 -0.41087063 -0.89280447 Total 1.14881220 -0.51623829 -0.56088196 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -153.56694405 Nuclear energy 96.06069849 Kinetic energy 153.61963638 One electron energy -391.72950560 Two electron energy 141.54098109 Virial quotient -1.00330810 Correlation energy -0.56088196 !RSPT2 STATE 1.4 Energy -154.127826015849 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.62270089 Dipole moment /Debye 0.00000000 0.00000000 1.58264412 !RSPT expec <1.4|H|1.4> -154.079576055929 Correlation energy -0.58891790 !RSPT3 STATE 1.4 Energy -154.155861958378 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 939.97 500 700 610 900 950 970 1000 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 24.80 500 610 700 1000 520 2100 2140 2142 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 40.69 5.53 6.32 5.51 7.82 2.56 12.80 0.01 REAL TIME * 44.57 SEC DISK USED * 3.11 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -154.155861958378 RS3 RS3 RS3 RS3 MULTI -154.15586196 -154.37520391 -154.15817172 -154.37576596 -153.56694405 ********************************************************************************************************************************** Molpro calculation terminated