Working directory : /state/partition1/1198681/molpro.20d6p29jAj/ Global scratch directory : /state/partition1/1198681/molpro.20d6p29jAj/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1198681/molpro.20d6p29jAj/ 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(4,4)/aug-cc-pVTZ S0 and 1B2 calculation memory,2000,m file,2,mcyclo_sa2cas4_avtz_b2.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,8,3,4,1 closed,8,0,4,0 wf,28,1,0 wf,28,3,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,28,1,0} {RS3,shift=0.3 wf,28,3,0} {RS3,shift=0.3,ipea=0.25 wf,28,1,0} {RS3,shift=0.3,ipea=0.25 wf,28,3,0} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.15 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(4,4)/aug-cc-pVTZ S0 and 1B2 calculation 64 bit serial version DATE: 08-Feb-22 TIME: 23:15:33 ********************************************************************************************************************************** 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_sa2cas4_avtz_b2.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 = -154.20319041 _ENERGY = -154.20534051 _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) = -1.40532964 -1.40532964 _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 = -0.35517614 _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 * 0.12 0.01 REAL TIME * 0.55 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: 2.75 SEC, REAL TIME: 3.56 SEC SORT2 READ 181974930. AND WROTE 187146411. INTEGRALS IN 4095 RECORDS. CPU TIME: 1.86 SEC, REAL TIME: 2.31 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 * 12.87 12.75 0.01 REAL TIME * 15.39 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: 4 ( 0 3 0 1 ) Number of external orbitals: 260 ( 92 49 80 39 ) State symmetry 1 Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 12 (18 determinants, 36 intermediate states) State symmetry 2 Number of active electrons: 4 Spin symmetry=Singlet Space symmetry=3 Number of states: 1 Number of CSFs: 8 (18 determinants, 36 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: 1242 ( 0 closed/active, 1056 closed/virtual, 0 active/active, 186 active/virtual ) Total number of variables: 1278 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 -153.67721333 -153.67721333 -0.00000000 0.00000000 0.00000000 0.00000000 0.12E-08 1.35 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.57E-10) Final energy: -153.67721333 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 1.00008 2.1 2.00000 0.00000 3 1 s 0.99992 3.1 2.00000 0.00000 2 1 s 1.00014 4.1 2.00000 0.00000 1 2 s 0.52668 1 4 s -0.37663 3 2 s 0.70948 3 1 py -0.29998 5.1 2.00000 0.00000 1 2 s 0.34569 1 1 pz 0.38208 2 2 s 0.71410 3 2 s -0.32246 7 1 s 0.37066 6.1 2.00000 0.00000 1 2 s 0.41580 2 1 pz -0.25384 3 2 s -0.36475 3 1 pz 0.46159 5 1 s -0.55016 5 3 s 0.30828 7 1 s -0.35515 7.1 2.00000 0.00000 1 2 s -0.26429 1 1 pz -0.37684 2 1 pz 0.52251 3 1 py -0.45937 5 1 s -0.43546 5 3 s 0.29429 7 1 s 0.51102 7 3 s -0.28481 8.1 2.00000 0.00000 1 4 s 0.26903 1 1 pz -0.39910 2 1 pz 0.31614 3 1 pz 0.49177 3 1 py 0.68213 5 1 s 0.30707 1.2 1.00000 0.00000 1 1 px 0.47918 3 1 px 0.63577 2.2 1.00000 0.00000 1 1 px 0.28621 2 1 px 0.68872 3 1 px -0.45710 3.2 1.00000 0.00000 1 1 px -0.82977 2 1 px 0.68123 3 1 px 0.47636 1.3 2.00000 0.00000 3 1 s 1.00084 2.3 2.00000 0.00000 3 2 s 0.69869 3 4 s 0.32084 3 1 py 0.35552 5 1 s 0.65181 5 3 s -0.26100 3.3 2.00000 0.00000 1 1 py 0.26414 2 1 py 0.62090 7 1 s 0.75749 7 3 s -0.47583 4.3 2.00000 0.00000 1 1 py 0.59383 3 1 pz 0.57022 5 1 s -0.41920 5 3 s 0.26758 7 1 s -0.42978 1.4 1.00000 0.00000 3 1 px 0.91580 3 4 px 0.28204 CI Coefficients of symmetry 1 ============================= 220 0 0.94575974 2ba 0 0.14247026 2ab 0 -0.14247026 202 0 -0.12859914 ab0 2 -0.09532761 ba0 2 0.09532761 020 2 -0.09177344 200 2 -0.08021562 ab2 0 0.06660386 ba2 0 -0.06660386 Energy: -153.75935818 CI Coefficients of symmetry 3 ============================= 2b0 a 0.63606804 2a0 b -0.63606804 20a b -0.23309941 20b a 0.23309941 b20 a 0.15204955 a20 b -0.15204955 02a b 0.08734163 02b a -0.08734163 0a2 b 0.06031849 0b2 a -0.06031849 abb a 0.05559812 baa b 0.05559812 bba a -0.05511062 aab b -0.05511062 Energy: -153.59506848 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -153.759358180289 Nuclear energy 96.06069849 Kinetic energy 153.62509321 One electron energy -396.34792008 Two electron energy 146.52786341 Virial ratio 2.00087398 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.81695744 Dipole moment /Debye 0.00000000 0.00000000 -2.07636268 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -153.595068477959 Nuclear energy 96.06069849 Kinetic energy 153.74966741 One electron energy -395.70022917 Two electron energy 146.04446221 Virial ratio 1.99899448 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 0.80359428 Dipole moment /Debye 0.00000000 0.00000000 2.04239914 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> -0.816957436430 au = -2.076362681282 Debye !MCSCF expec <1.3|DMZ|1.3> 0.803594277287 au = 2.042399143266 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMY|1.3> -0.355176142970 au = -0.902708581449 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -11.26827 1 1 s 1.00008 2.1 2.00000 -11.24080 3 1 s 0.99992 3.1 2.00000 -11.22989 2 1 s 1.00014 4.1 2.00000 -1.18360 1 2 s 0.52668 1 4 s -0.37663 3 2 s 0.70948 3 1 py -0.29998 5.1 2.00000 -0.99428 1 2 s 0.34569 1 1 pz 0.38208 2 2 s 0.71410 3 2 s -0.32246 7 1 s 0.37066 6.1 2.00000 -0.74201 1 2 s 0.41580 2 1 pz -0.25384 3 2 s -0.36475 3 1 pz 0.46159 5 1 s -0.55016 5 3 s 0.30828 7 1 s -0.35515 7.1 2.00000 -0.67137 1 2 s -0.26429 1 1 pz -0.37684 2 1 pz 0.52251 3 1 py -0.45937 5 1 s -0.43546 5 3 s 0.29429 7 1 s 0.51102 7 3 s -0.28481 8.1 2.00000 -0.51213 1 4 s 0.26903 1 1 pz -0.39910 2 1 pz 0.31614 3 1 pz 0.49177 3 1 py 0.68213 5 1 s 0.30707 1.2 1.92043 -0.48252 1 1 px 0.47918 3 1 px 0.63577 2.2 1.41782 -0.22798 1 1 px 0.28621 2 1 px 0.68872 3 1 px -0.45710 3.2 0.12703 0.24435 1 1 px -0.82977 2 1 px 0.68123 3 1 px 0.47636 1.3 2.00000 -11.23910 3 1 s 1.00084 2.3 2.00000 -0.77410 3 2 s 0.69869 3 4 s 0.32084 3 1 py 0.35552 5 1 s 0.65181 5 3 s -0.26100 3.3 2.00000 -0.61130 1 1 py 0.26414 2 1 py 0.62090 7 1 s 0.75749 7 3 s -0.47583 4.3 2.00000 -0.43461 1 1 py 0.59383 3 1 pz 0.57022 5 1 s -0.41920 5 3 s 0.26758 7 1 s -0.42978 1.4 0.53471 0.07759 3 1 px 0.91580 3 4 px 0.28204 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 0.94575974 2ba 0 0.14247026 2ab 0 -0.14247026 202 0 -0.12859914 ab0 2 -0.09532761 ba0 2 0.09532761 020 2 -0.09177344 200 2 -0.08021562 ba2 0 -0.06660386 ab2 0 0.06660386 Energy: -153.75935818 CI Coefficients of symmetry 3 ============================= 2a0 b -0.63606804 2b0 a 0.63606804 20a b -0.23309941 20b a 0.23309941 a20 b -0.15204955 b20 a 0.15204955 02b a -0.08734163 02a b 0.08734163 0a2 b 0.06031849 0b2 a -0.06031849 baa b 0.05559812 abb a 0.05559812 aab b -0.05511062 bba a -0.05511062 Energy: -153.59506848 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 936.05 500 700 610 900 950 970 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 * 15.31 2.44 12.75 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: 12 conf 12 CSFs N elec internal: 507 conf 708 CSFs N-1 el internal: 744 conf 1692 CSFs N-2 el internal: 570 conf 1688 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: 4 ( 0 3 0 1 ) Number of external orbitals: 260 ( 92 49 80 39 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 1.03 sec, npass= 1 Memory used: 1.79 MW Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -153.75935818 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-04 Number of N-2 electron functions: 144 Number of N-1 electron functions: 1692 Number of internal configurations: 288 Number of singly external configurations: 86290 Number of doubly external configurations: 1233440 Total number of contracted configurations: 1320018 Total number of uncontracted configurations: 15218830 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.60D-01 FXMAX= 0.41D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 96.06069849 Core energy: -176.53199143 Zeroth-order valence energy: -13.18290598 Zeroth-order total energy: -93.65419892 First-order energy: -60.10515926 Diagonal Coupling coefficients finished. Storage: 304603 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 0 passes. Storage: 248417 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 1.04036259 -0.01210878 -153.77146696 -0.01210878 -0.55130386 0.40D-01 0.12D+00 1.54 2 1 1 1.16133609 -0.59648822 -154.35584640 -0.58437945 0.00191001 0.31D-03 0.16D-03 1.60 3 1 1 1.15953311 -0.59679642 -154.35615460 -0.00030820 -0.00046912 0.41D-05 0.13D-05 1.67 4 1 1 1.15979344 -0.59688295 -154.35624113 -0.00008653 0.00003100 0.92D-07 0.30D-07 1.73 5 1 1 1.15978192 -0.59687964 -154.35623782 0.00000331 -0.00000565 0.23D-08 0.62D-09 1.80 6 1 1 1.15978413 -0.59688030 -154.35623848 -0.00000066 0.00000061 0.68D-10 0.21D-10 1.87 7 1 1 1.15978394 -0.59688025 -154.35623843 0.00000006 -0.00000011 0.21D-11 0.60D-12 1.93 Energies without level shift correction: 7 1 1 1.15978394 -0.54894506 -154.30830324 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00246860 0.00116656 Space S -0.08861064 0.03792854 Space P -0.45786582 0.12068884 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.5% S 1.6% 1.0% P 0.5% 7.8% 6.2% Initialization: 78.2% Other: 4.1% Total CPU: 1.9 seconds ===================================== gnormi= 1.00116656 gnorms= 0.03792854 gnormp= 0.12068884 gnorm= 1.15978394 ecorri= -0.00246860 ecorrs= -0.08861064 ecorrp= -0.45786582 ecorr= -0.59688025 Reference coefficients greater than 0.0500000 ============================================= 222222202220 0.9457597 222222/\2220 -0.2014834 22222/\02222 -0.1348136 222222022220 -0.1285991 22222/\22220 0.0941921 222220202222 -0.0917734 222222002222 -0.0802157 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 44 1.4 1.4 8.2 8.2 1 1 1 0.09017228 44 1.4 1.4 15.2 15.2 1 1 1 0.07506393 44 1.4 1.4 8.2 15.2 1 1 1 0.06894142 44 1.4 1.4 11.2 11.2 1 1 1 0.06289774 44 1.4 1.4 29.1 29.1 1 1 1 0.05922921 44 1.4 1.4 28.1 28.1 1 1 1 0.05657601 44 1.4 1.4 3.4 3.4 1 1 1 0.05470357 27 2.2 1.2 8.2 8.2 1 1 1 -0.05207708 44 1.4 1.4 5.2 8.2 1 1 1 -0.05162884 44 1.4 1.4 20.2 20.2 1 1 1 0.05060483 44 1.4 1.4 17.1 17.1 1 1 1 0.05027435 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 0.00116656 -0.00246860 0.59151194 Singles 0.03792854 -0.08861066 -0.19269668 Pairs 0.12068884 -0.45786583 -0.99569550 Total 1.15978394 -0.54894508 -0.59688025 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -153.75935818 Nuclear energy 96.06069849 Kinetic energy 153.95712411 One electron energy -395.96519311 Two electron energy 145.54825619 Virial quotient -1.00259237 Correlation energy -0.59688025 !RSPT2 STATE 1.1 Energy -154.356238426147 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.71906444 Dipole moment /Debye 0.00000000 0.00000000 -1.82755981 !RSPT expec <1.1|H|1.1> -154.290195711768 Correlation energy -0.61565687 !RSPT3 STATE 1.1 Energy -154.375015055089 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 936.05 500 700 610 900 950 970 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 * 20.51 5.20 2.44 12.75 0.01 REAL TIME * 23.63 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: 3 Singlet Number of electrons: 28 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 7 conf 8 CSFs N elec internal: 471 conf 672 CSFs N-1 el internal: 636 conf 1500 CSFs N-2 el internal: 365 conf 1687 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: 8 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 8 ( 5 0 3 0 ) Number of active orbitals: 4 ( 0 3 0 1 ) Number of external orbitals: 260 ( 92 49 80 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: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -153.59506848 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.32D-01 Number of N-2 electron functions: 140 Number of N-1 electron functions: 1500 Number of internal configurations: 245 Number of singly external configurations: 77738 Number of doubly external configurations: 1195348 Total number of contracted configurations: 1273331 Total number of uncontracted configurations: 15270096 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.60D-01 FXMAX= 0.41D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 96.06069849 Core energy: -176.53199143 Zeroth-order valence energy: -13.01897951 Zeroth-order total energy: -93.49027245 First-order energy: -60.10479603 Diagonal Coupling coefficients finished. Storage: 288159 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 0 passes. Storage: 246504 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 1.04929886 -0.01478966 -153.60985814 -0.01478966 -0.55905844 0.49D-01 0.13D+00 0.06 2 1 1 1.17248864 -0.60924291 -154.20431139 -0.59445325 0.00202046 0.38D-03 0.15D-03 0.12 3 1 1 1.17185952 -0.60986054 -154.20492901 -0.00061763 -0.00045575 0.62D-05 0.18D-05 0.18 4 1 1 1.17209261 -0.60993851 -154.20500699 -0.00007797 0.00003350 0.21D-06 0.37D-07 0.24 5 1 1 1.17209187 -0.60993846 -154.20500694 0.00000005 -0.00000583 0.84D-08 0.16D-08 0.30 Energies without level shift correction: 5 1 1 1.17209187 -0.55831090 -154.15337938 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00226572 0.00112340 Space S -0.09370366 0.04613063 Space P -0.46234151 0.12483784 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.0% S 0.0% 3.3% P 0.0% 26.7% 36.7% Initialization: 16.7% Other: 16.7% Total CPU: 0.3 seconds ===================================== gnormi= 1.00112340 gnorms= 0.04613063 gnormp= 0.12483784 gnorm= 1.17209187 ecorri= -0.00226572 ecorrs= -0.09370366 ecorrp= -0.46234151 ecorr= -0.60993846 Reference coefficients greater than 0.0500000 ============================================= 222222/0222\ 0.8995360 2222220/222\ 0.3296523 22222/20222\ 0.2150305 2222202/222\ -0.1235197 22222//\222\ 0.0954544 222220/2222\ -0.0853032 22222/\/222\ 0.0560856 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00112340 -0.00226572 0.60498891 Singles 0.04613063 -0.09370426 -0.20473772 Pairs 0.12483784 -0.46234176 -1.01018965 Total 1.17209187 -0.55831174 -0.60993846 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -153.59506848 Nuclear energy 96.06069849 Kinetic energy 154.13735714 One electron energy -395.45411459 Two electron energy 145.18840917 Virial quotient -1.00043889 Correlation energy -0.60993846 !RSPT2 STATE 1.3 Energy -154.205006935822 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.71002701 Dipole moment /Debye 0.00000000 0.00000000 1.80459044 !RSPT expec <1.3|H|1.3> -154.124886277707 Correlation energy -0.62099674 !RSPT3 STATE 1.3 Energy -154.216065217304 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 936.05 500 700 610 900 950 970 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 * 23.95 3.44 5.20 2.44 12.75 0.01 REAL TIME * 27.27 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: 12 conf 12 CSFs N elec internal: 507 conf 708 CSFs N-1 el internal: 744 conf 1692 CSFs N-2 el internal: 570 conf 1688 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: 4 ( 0 3 0 1 ) Number of external orbitals: 260 ( 92 49 80 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 -153.75935818 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.12D-04 Number of N-2 electron functions: 144 Number of N-1 electron functions: 1692 Number of internal configurations: 288 Number of singly external configurations: 86290 Number of doubly external configurations: 1233440 Total number of contracted configurations: 1320018 Total number of uncontracted configurations: 15218830 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.60D-01 FXMAX= 0.41D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 96.06069849 Core energy: -176.53199143 Zeroth-order valence energy: -8.26421544 Zeroth-order total energy: -88.73550838 First-order energy: -65.02384980 Diagonal Coupling coefficients finished. Storage: 304603 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 0 passes. Storage: 248417 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 1.03681925 -0.01104578 -153.77040396 -0.01104578 -0.54726002 0.37D-01 0.12D+00 0.05 2 1 1 1.15778030 -0.59195858 -154.35131676 -0.58091280 0.00153143 0.21D-03 0.15D-03 0.12 3 1 1 1.15607195 -0.59220007 -154.35155825 -0.00024150 -0.00040530 0.24D-05 0.90D-06 0.19 4 1 1 1.15630992 -0.59227749 -154.35163567 -0.00007741 0.00002076 0.36D-07 0.17D-07 0.25 5 1 1 1.15630104 -0.59227490 -154.35163308 0.00000259 -0.00000402 0.80D-09 0.25D-09 0.32 6 1 1 1.15630262 -0.59227537 -154.35163355 -0.00000047 0.00000034 0.17D-10 0.72D-11 0.39 7 1 1 1.15630252 -0.59227534 -154.35163352 0.00000003 -0.00000006 0.45D-12 0.15D-12 0.45 Energies without level shift correction: 7 1 1 1.15630252 -0.54538459 -154.30474277 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00241696 0.00111492 Space S -0.08604431 0.03518676 Space P -0.45692332 0.12000084 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.2% S 11.1% 2.2% P 0.0% 35.6% 28.9% Initialization: 6.7% Other: 13.3% Total CPU: 0.5 seconds ===================================== gnormi= 1.00111492 gnorms= 0.03518676 gnormp= 0.12000084 gnorm= 1.15630252 ecorri= -0.00241696 ecorrs= -0.08604431 ecorrp= -0.45692332 ecorr= -0.59227534 Reference coefficients greater than 0.0500000 ============================================= 222222202220 0.9457597 222222/\2220 -0.2014834 22222/\02222 -0.1348136 222222022220 -0.1285991 22222/\22220 0.0941921 222220202222 -0.0917734 222222002222 -0.0802157 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 44 1.4 1.4 8.2 8.2 1 1 1 0.06327460 44 1.4 1.4 15.2 15.2 1 1 1 0.05020575 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 0.00111492 -0.00241695 0.58702583 Singles 0.03518676 -0.08604431 -0.18688435 Pairs 0.12000084 -0.45692332 -0.99241682 Total 1.15630252 -0.54538459 -0.59227534 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -153.75935818 Nuclear energy 96.06069849 Kinetic energy 153.96243306 One electron energy -395.98976621 Two electron energy 145.57743420 Virial quotient -1.00252789 Correlation energy -0.59227534 !RSPT2 STATE 1.1 Energy -154.351633521607 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.74192018 Dipole moment /Debye 0.00000000 0.00000000 -1.88564950 !RSPT expec <1.1|H|1.1> -154.291106592342 Correlation energy -0.61486204 !RSPT3 STATE 1.1 Energy -154.374220223090 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 936.05 500 700 610 900 950 970 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 * 27.69 3.74 3.44 5.20 2.44 12.75 0.01 REAL TIME * 31.23 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: 3 Singlet Number of electrons: 28 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 7 conf 8 CSFs N elec internal: 471 conf 672 CSFs N-1 el internal: 636 conf 1500 CSFs N-2 el internal: 365 conf 1687 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: 8 Number of core orbitals: 4 ( 3 0 1 0 ) Number of closed-shell orbitals: 8 ( 5 0 3 0 ) Number of active orbitals: 4 ( 0 3 0 1 ) Number of external orbitals: 260 ( 92 49 80 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: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -153.59506848 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.32D-01 Number of N-2 electron functions: 140 Number of N-1 electron functions: 1500 Number of internal configurations: 245 Number of singly external configurations: 77738 Number of doubly external configurations: 1195348 Total number of contracted configurations: 1273331 Total number of uncontracted configurations: 15270096 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.60D-01 FXMAX= 0.41D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 96.06069849 Core energy: -176.53199143 Zeroth-order valence energy: -8.32881775 Zeroth-order total energy: -88.80011069 First-order energy: -64.79495778 Diagonal Coupling coefficients finished. Storage: 288159 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 0 passes. Storage: 246504 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 1.03889556 -0.01166867 -153.60673715 -0.01166867 -0.54704290 0.39D-01 0.12D+00 0.05 2 1 1 1.16023663 -0.59430861 -154.18937708 -0.58263994 0.00148781 0.20D-03 0.11D-03 0.11 3 1 1 1.15964156 -0.59476474 -154.18983322 -0.00045614 -0.00032520 0.16D-05 0.71D-06 0.17 4 1 1 1.15985300 -0.59483219 -154.18990067 -0.00006745 0.00001657 0.24D-07 0.72D-08 0.23 5 1 1 1.15985095 -0.59483161 -154.18990009 0.00000057 -0.00000259 0.36D-09 0.11D-09 0.29 6 1 1 1.15985209 -0.59483195 -154.18990043 -0.00000034 0.00000020 0.73D-11 0.23D-11 0.35 Energies without level shift correction: 6 1 1 1.15985209 -0.54687633 -154.14194481 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00211427 0.00096954 Space S -0.08640407 0.03712473 Space P -0.45835798 0.12175781 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.0% S 5.7% 5.7% P 2.9% 28.6% 34.3% Initialization: 8.6% Other: 14.3% Total CPU: 0.3 seconds ===================================== gnormi= 1.00096954 gnorms= 0.03712473 gnormp= 0.12175781 gnorm= 1.15985209 ecorri= -0.00211427 ecorrs= -0.08640407 ecorrp= -0.45835798 ecorr= -0.59483195 Reference coefficients greater than 0.0500000 ============================================= 222222/0222\ 0.8995360 2222220/222\ 0.3296523 22222/20222\ 0.2150305 2222202/222\ -0.1235197 22222//\222\ 0.0954544 222220/2222\ -0.0853032 22222/\/222\ 0.0560856 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00096954 -0.00211427 0.59023256 Singles 0.03712473 -0.08640404 -0.18796167 Pairs 0.12175781 -0.45835797 -0.99710284 Total 1.15985209 -0.54687628 -0.59483195 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -153.59506848 Nuclear energy 96.06069849 Kinetic energy 154.13624958 One electron energy -395.48022783 Two electron energy 145.22962891 Virial quotient -1.00034807 Correlation energy -0.59483195 !RSPT2 STATE 1.3 Energy -154.189900432492 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.73004522 Dipole moment /Debye 0.00000000 0.00000000 1.85546833 !RSPT expec <1.3|H|1.3> -154.127804238551 Correlation energy -0.61789466 !RSPT3 STATE 1.3 Energy -154.212963135458 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 936.05 500 700 610 900 950 970 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 * 31.17 3.48 3.74 3.44 5.20 2.44 12.75 0.01 REAL TIME * 34.93 SEC DISK USED * 3.11 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -154.212963135458 RS3 RS3 RS3 RS3 MULTI -154.21296314 -154.37422022 -154.21606522 -154.37501506 -153.59506848 ********************************************************************************************************************************** Molpro calculation terminated