Working directory : /state/partition4/1197179/molpro.a8ertC3DL3/ Global scratch directory : /state/partition4/1197179/molpro.a8ertC3DL3/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition4/1197179/molpro.a8ertC3DL3/ id : irsamc Nodes nprocs compute-14-5.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= 0.01 sec ***,trans-butadiene, CASPT3(10,11)/aug-cc-pVTZ 1Ag,1Bg calculation memory,2000,m file,2,buta_sa2cas11_avtz_bg.wfu GEOMTYP=xyz BOHR GEOMETRY={ 10 CC3/aug-cc-pVTZ S0 optimised geometry C 1.14656244 0.00000000 0.75468820 C -1.14656244 0.00000000 -0.75468820 C 3.48132647 0.00000000 -0.22482805 C -3.48132647 0.00000000 0.22482805 H 0.90770978 0.00000000 2.78883925 H -0.90770978 0.00000000 -2.78883925 H 3.77525814 0.00000000 -2.24895470 H -3.77525814 0.00000000 2.24895470 H 5.13664967 0.00000000 0.96861890 H -5.13664967 0.00000000 -0.96861890} BASIS=AVTZ INT {MULTI occ,9,2,8,2 closed,5,0,5,0 wf,30,1,0 wf,30,4,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,30,1,0} {RS3,shift=0.3 wf,30,4,0} {RS3,shift=0.3,ipea=0.25 wf,30,1,0} {RS3,shift=0.3,ipea=0.25 wf,30,4,0} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.10 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * trans-butadiene, CASPT3(10,11)/aug-cc-pVTZ 1Ag,1Bg calculation 64 bit serial version DATE: 01-Feb-22 TIME: 14:24:42 ********************************************************************************************************************************** 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 buta_sa2cas11_avtz_bg.wfu assigned. Implementation=df Size= 25.96 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 = 30.00000000 _PROGRAM = NEVPT2 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.00000000 _HOMO = 1.40000000 _EHOMO = -0.32010358 _LUMO = 2.20000000 _ELUMO = 0.11905432 _ENERGC = -155.37979699 _ENERGY = -155.38820763 _ENERGY_METHOD = NEVPT2 _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 103.88781019 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2143.20000000 _STATUS = -1.00000000 _VERSION = 0.20190010D+07 _DATE = 20-Sep-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/BUTADIENE/molpro.xml _PGROUP = C2h _TIME = 14:36:51 _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) = -0.00000000 -0.00000000 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = 0.00000000 0.00000000 _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 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.02 REAL TIME * 0.20 SEC DISK USED * 37.45 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 C2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 1.146562440 0.000000000 0.754688200 2 C 6.00 -1.146562440 0.000000000 -0.754688200 3 C 6.00 3.481326470 0.000000000 -0.224828050 4 C 6.00 -3.481326470 0.000000000 0.224828050 5 H 1.00 0.907709780 0.000000000 2.788839250 6 H 1.00 -0.907709780 0.000000000 -2.788839250 7 H 1.00 3.775258140 0.000000000 -2.248954700 8 H 1.00 -3.775258140 0.000000000 2.248954700 9 H 1.00 5.136649670 0.000000000 0.968618900 10 H 1.00 -5.136649670 0.000000000 -0.968618900 Bond lengths in Bohr (Angstrom) 1-2 2.745293943 1-3 2.531911365 1-5 2.048126238 2-4 2.531911365 2-6 2.048126238 ( 1.452746992) ( 1.339829794) ( 1.083821730) ( 1.339829794) ( 1.083821730) 3- 7 2.045356820 3- 9 2.040688736 4- 8 2.045356820 4-10 2.040688736 ( 1.082356217) ( 1.079885974) ( 1.082356217) ( 1.079885974) Bond angles 1-2-4 123.88658643 1-2-6 116.65655976 1-3-7 121.02217543 1-3-9 121.44955604 2- 1- 3 123.88658643 2- 1- 5 116.65655976 2- 4- 8 121.02217543 2- 4-10 121.44955604 3- 1- 5 119.45685381 4- 2- 6 119.45685381 7- 3- 9 117.52826854 8- 4-10 117.52826854 NUCLEAR CHARGE: 30 NUMBER OF PRIMITIVE AOS: 430 NUMBER OF SYMMETRY AOS: 382 NUMBER OF CONTRACTIONS: 322 ( 108Ag + 53Au + 108Bu + 53Bg ) NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0Au + 0Bu + 0Bg ) NUMBER OF OUTER CORE ORBITALS: 4 ( 2Ag + 0Au + 2Bu + 0Bg ) NUMBER OF VALENCE ORBITALS: 22 ( 9Ag + 2Au + 9Bu + 2Bg ) NUCLEAR REPULSION ENERGY 103.88781019 Eigenvalues of metric 1 0.740E-05 0.970E-05 0.188E-04 0.260E-04 0.657E-04 0.772E-04 0.127E-03 0.278E-03 2 0.869E-03 0.172E-02 0.353E-02 0.482E-02 0.668E-02 0.795E-02 0.981E-02 0.148E-01 3 0.333E-05 0.693E-05 0.951E-05 0.204E-04 0.258E-04 0.785E-04 0.101E-03 0.130E-03 4 0.674E-03 0.139E-02 0.250E-02 0.396E-02 0.478E-02 0.595E-02 0.804E-02 0.119E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2148.794 MB (compressed) written to integral file ( 64.1%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 346145265. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31997737 RECORD LENGTH: 524288 Memory used in sort: 32.55 MW SORT1 READ 418864048. AND WROTE 346128869. INTEGRALS IN 995 RECORDS. CPU TIME: 6.31 SEC, REAL TIME: 8.87 SEC SORT2 READ 346128869. AND WROTE 346145265. INTEGRALS IN 8197 RECORDS. CPU TIME: 4.13 SEC, REAL TIME: 5.38 SEC FILE SIZES: FILE 1: 2181.2 MBYTE, FILE 4: 4173.4 MBYTE, TOTAL: 6354.6 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1798.76 500 700 610 900 950 970 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 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 28.84 28.71 0.02 REAL TIME * 34.64 SEC DISK USED * 5.94 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: 10 ( 5 0 5 0 ) Number of active orbitals: 11 ( 4 2 3 2 ) Number of external orbitals: 301 ( 99 51 100 51 ) State symmetry 1 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 15416 (53460 determinants, 213444 intermediate states) State symmetry 2 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=4 Number of states: 1 Number of CSFs: 15176 (53312 determinants, 213444 intermediate states) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state 1.1) Wavefunction dump at record 2142.2 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: 1930 ( 35 closed/active, 995 closed/virtual, 0 active/active, 900 active/virtual ) Total number of variables: 108702 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 15 43 0 -154.99312646 -154.99312646 -0.00000000 0.00003611 0.00000000 0.00000002 0.31E-07 5.26 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.58E-08) Final energy: -154.99312646 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.99624 2.1 2.00000 0.00000 3 1 s 0.99595 3.1 2.00000 0.00000 3 2 s 0.65025 3 1 px 0.31693 5 1 s 0.25511 7 1 s 0.46801 9 1 s 0.49559 9 3 s -0.28053 4.1 2.00000 0.00000 1 2 s 0.47671 1 1 pz 0.48676 3 2 s -0.26494 5 1 s 0.75391 7 1 s -0.25139 5.1 2.00000 0.00000 3 1 px 0.26821 3 1 pz 0.61075 7 1 s -0.59486 7 3 s 0.30617 9 1 s 0.62327 9 3 s -0.32163 6.1 1.00000 0.00000 1 2 s -0.71792 1 4 s 0.36299 1 1 pz 0.53365 3 2 s -0.26781 3 1 px 0.37967 7.1 1.00000 0.00000 1 1 px 0.87328 3 2 s 0.36704 3 1 px -0.47432 8.1 1.00000 0.00000 1 4 s 0.47195 1 5 s 0.52819 1 3 pz 0.72415 1 4 px -0.48333 1 4 pz 1.11421 1 3 d0 -0.39935 1 3 d2+ 0.32580 3 4 s 0.68019 3 5 s 1.96831 3 3 px 0.40971 3 3 pz -0.37472 3 4 pz -0.28485 3 3 d1+ 0.37464 5 4 s -1.35486 7 3 s -0.36998 7 4 s -0.66089 9 3 s -1.44425 9 4 s -0.38966 9.1 1.00000 0.00000 1 2 s 0.95058 1 4 s 0.75428 1 5 s 0.56187 1 1 px 1.26387 1 1 pz -0.52080 3 2 s -0.92753 3 5 s -0.47862 3 1 px 1.04044 3 1 pz -0.44290 3 2 px 0.33807 3 3 px 0.31420 5 2 s 0.29269 7 3 s -0.34169 9 2 s -0.40322 9 3 s -0.28983 1.2 1.00000 0.00000 1 1 py 0.66034 3 1 py 0.50106 2.2 1.00000 0.00000 1 1 py -0.75247 3 1 py 0.93983 1.3 2.00000 0.00000 1 1 s 0.99469 2.3 2.00000 0.00000 3 1 s 0.99508 3.3 2.00000 0.00000 3 2 s 0.69348 3 1 px 0.32154 7 1 s 0.48014 9 1 s 0.52351 4.3 2.00000 0.00000 1 2 s 0.47645 1 1 pz 0.49337 5 1 s 0.68981 5 3 s -0.30555 7 1 s -0.26559 5.3 2.00000 0.00000 3 1 pz 0.60030 5 1 s -0.31806 7 1 s -0.58615 7 3 s 0.27471 9 1 s 0.59903 9 3 s -0.31360 6.3 1.00000 0.00000 1 2 s 0.52272 1 1 px 0.49412 1 1 pz -0.29792 1 3 px -0.34256 3 2 s 0.38051 3 1 px -0.56105 7.3 1.00000 0.00000 1 2 s 1.40817 1 4 s 0.72812 1 5 s -0.61089 1 1 px -0.61427 1 1 pz -0.98124 1 2 pz -0.25877 1 3 pz -0.67402 3 2 s -0.49708 3 4 s 0.47757 3 5 s 0.79830 3 1 px 0.60288 3 3 px 0.44452 5 2 s 0.51727 5 3 s 0.98037 7 3 s -0.26469 9 2 s -0.30334 9 3 s -0.72876 8.3 1.00000 0.00000 1 4 s -0.87844 1 5 s -0.35416 1 1 px 1.70978 1 2 px 0.55084 1 3 px 0.42486 1 3 pz 0.46190 1 2 d1+ -0.48846 1 3 d1+ -0.39340 3 2 s -0.76545 3 4 s -0.31899 3 5 s -0.28186 3 1 px 0.89711 3 1 pz -0.38833 3 2 px 0.31858 3 3 pz -0.37902 3 2 d0 0.28932 5 3 s -0.74064 7 2 s -0.37652 7 3 s -1.08688 9 3 s 0.65724 1.4 1.00000 0.00000 1 1 py 0.51790 3 1 py 0.70336 2.4 1.00000 0.00000 1 1 py 1.24018 3 1 py -0.78191 CI Coefficients of symmetry 1 ============================= 2200 20 200 20 0.95041575 2200 22 200 00 -0.15129075 2200 ba 200 ab -0.08371086 2200 ab 200 ba -0.08371086 2200 02 200 20 -0.07290008 2200 aa 200 bb 0.06277136 2200 bb 200 aa 0.06277136 2200 00 200 22 -0.06076897 2200 20 200 02 -0.05365800 Energy: -155.10230733 CI Coefficients of symmetry 4 ============================= 22a0 20 200 b0 0.67473395 22b0 20 200 a0 -0.67473395 22a0 bb 200 a0 -0.08676811 22b0 aa 200 b0 -0.08676811 22a0 ba 200 b0 0.07447335 22b0 ab 200 a0 0.07447335 22a0 02 200 b0 -0.06732427 22b0 02 200 a0 0.06732427 Energy: -154.88394559 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -155.102307325750 Nuclear energy 103.88781019 Kinetic energy 155.57730582 One electron energy -414.38028285 Two electron energy 155.39016533 Virial ratio 1.99694687 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -154.883945585156 Nuclear energy 103.88781019 Kinetic energy 154.56379062 One electron energy -409.07593181 Two electron energy 150.30417603 Virial ratio 2.00207135 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 State-averaged charge density matrix saved on record 2142.2 (density set 1) No non-zero expectation values PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -11.27797 3 1 s 0.98247 2.1 2.00000 -11.27371 1 1 s 0.98258 3.1 2.00000 -0.89292 3 2 s 0.65273 3 1 px 0.31773 7 1 s 0.46951 9 1 s 0.49736 9 3 s -0.28128 4.1 2.00000 -0.75800 1 2 s 0.47671 1 1 pz 0.48670 3 2 s -0.25826 5 1 s 0.75232 7 1 s -0.25933 5.1 2.00000 -0.62352 3 1 px 0.26865 3 1 pz 0.60724 7 1 s -0.59025 7 3 s 0.30396 9 1 s 0.62444 9 3 s -0.32181 6.1 1.98434 -0.89759 1 2 s -0.71527 1 4 s 0.36625 1 1 pz 0.53047 3 2 s -0.27500 3 1 px 0.38982 7.1 1.97675 -0.65951 1 1 px 0.87316 3 2 s 0.36149 3 1 px -0.46661 8.1 0.50006 0.00742 1 4 s 0.47083 1 5 s 0.52798 1 3 pz 0.72428 1 4 px -0.48334 1 4 pz 1.11425 1 3 d0 -0.39945 1 3 d2+ 0.32587 3 4 s 0.67992 3 5 s 1.96850 3 3 px 0.41010 3 3 pz -0.37473 3 4 pz -0.28484 3 3 d1+ 0.37475 5 4 s -1.35491 7 3 s -0.36940 7 4 s -0.66088 9 3 s -1.44476 9 4 s -0.38964 9.1 0.01593 0.97270 1 2 s 0.94985 1 4 s 0.75441 1 5 s 0.56182 1 1 px 1.26469 1 1 pz -0.52023 3 2 s -0.92745 3 5 s -0.47895 3 1 px 1.04032 3 1 pz -0.44286 3 2 px 0.33806 3 3 px 0.31409 5 2 s 0.29269 7 3 s -0.34161 9 2 s -0.40319 9 3 s -0.28959 1.2 1.93260 -0.46679 1 1 py 0.67917 3 1 py 0.47712 2.2 0.07895 0.13198 1 1 py -0.73552 3 1 py 0.95221 1.3 2.00000 -11.27794 3 1 s 0.98786 2.3 2.00000 -11.27288 1 1 s 0.98744 3.3 2.00000 -0.88628 3 2 s 0.69399 3 1 px 0.32145 7 1 s 0.48112 9 1 s 0.52329 4.3 2.00000 -0.78967 1 2 s 0.47462 1 1 pz 0.49215 5 1 s 0.68708 5 3 s -0.30429 7 1 s -0.26970 5.3 2.00000 -0.60282 3 1 pz 0.59790 5 1 s -0.32499 7 1 s -0.58347 7 3 s 0.27247 9 1 s 0.59839 9 3 s -0.31298 6.3 1.98327 -0.84866 1 2 s 0.52149 1 1 px 0.49458 1 1 pz -0.29707 1 3 px -0.34249 3 2 s 0.38097 3 1 px -0.56161 7.3 0.02286 0.70870 1 2 s 1.41271 1 4 s 0.71150 1 5 s -0.61728 1 1 px -0.58188 1 1 pz -0.98010 1 2 pz -0.25793 1 3 pz -0.66521 3 2 s -0.51092 3 4 s 0.47152 3 5 s 0.79273 3 1 px 0.61900 3 3 px 0.44591 5 2 s 0.51607 5 3 s 0.96629 7 3 s -0.28482 9 2 s -0.30300 9 3 s -0.71617 8.3 0.01544 0.93128 1 4 s -0.89186 1 5 s -0.34271 1 1 px 1.72095 1 2 px 0.55407 1 3 px 0.42681 1 3 pz 0.47438 1 2 d1+ -0.49290 1 3 d1+ -0.39579 3 2 s -0.75604 3 4 s -0.32784 3 5 s -0.29669 3 1 px 0.88571 3 1 pz -0.38452 3 2 px 0.31808 3 3 pz -0.38017 3 2 d0 0.28991 5 3 s -0.75878 7 2 s -0.37497 7 3 s -1.08175 9 3 s 0.67072 1.4 1.45079 -0.29493 1 1 py 0.50952 3 1 py 0.70862 2.4 0.03901 0.34915 1 1 py 1.24365 3 1 py -0.77714 Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 2200 20 200 20 0.94985364 2200 22 200 00 -0.15129033 2200 ba 200 ab -0.08417450 2200 ab 200 ba -0.08417450 2200 02 200 20 -0.07244227 2200 aa 200 bb 0.06277046 2200 bb 200 aa 0.06277046 2200 00 200 22 -0.06076890 2200 20 200 02 -0.05328234 Energy: -155.10230733 CI Coefficients of symmetry 4 ============================= 22a0 20 200 b0 0.67605411 22b0 20 200 a0 -0.67605411 22a0 bb 200 a0 -0.08700519 22b0 aa 200 b0 -0.08700519 22a0 02 200 b0 -0.06844378 22b0 02 200 a0 0.06844378 22a0 ba 200 b0 0.05598875 22b0 ab 200 a0 0.05598875 Energy: -154.88394559 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1871.16 500 700 610 900 950 970 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 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 37.98 9.14 28.71 0.02 REAL TIME * 44.97 SEC DISK USED * 5.94 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: 30 Maximum number of shells: 9 Maximum number of spin couplings: 1430 Reference space: 6124 conf 15416 CSFs N elec internal: 683414 conf 3439062 CSFs N-1 el internal: 679876 conf 5871555 CSFs N-2 el internal: 259881 conf 3302025 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 10 Maximum number of open shell orbitals in internal spaces: 16 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 6 ( 3 0 3 0 ) Number of active orbitals: 11 ( 4 2 3 2 ) Number of external orbitals: 301 ( 99 51 100 51 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 3.00 sec, npass= 1 Memory used: 4.48 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -155.10230733 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-02 Number of N-2 electron functions: 289 Number of N-1 electron functions: 5871555 Number of internal configurations: 861608 Number of singly external configurations: 444962703 Number of doubly external configurations: 3370786 Total number of contracted configurations: 449195097 Total number of uncontracted configurations:40120064244 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D+00 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.88781019 Core energy: -176.99185363 Zeroth-order valence energy: -13.70103921 Zeroth-order total energy: -86.80508265 First-order energy: -68.29722468 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 32.69 seconds. Energy denominators for pairs finished in 0 passes. Storage:53808297 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 1.04262113 -0.01278634 -155.11509367 -0.01278634 -0.49632068 0.43D-01 0.97D-01 278.99 2 1 1 1.14068748 -0.53718252 -155.63948984 -0.52439618 -0.00094619 0.80D-03 0.53D-03 562.12 3 1 1 1.13823344 -0.53996942 -155.64227674 -0.00278690 -0.00212680 0.25D-04 0.11D-04 842.66 4 1 1 1.13899884 -0.54028973 -155.64259705 -0.00032031 0.00004783 0.98D-06 0.37D-06 1120.03 5 1 1 1.13904224 -0.54030605 -155.64261338 -0.00001633 -0.00005881 0.46D-07 0.16D-07 1399.13 6 1 1 1.13905989 -0.54031144 -155.64261877 -0.00000539 0.00000198 0.27D-08 0.67D-09 1671.65 7 1 1 1.13906205 -0.54031214 -155.64261947 -0.00000070 -0.00000217 0.17D-09 0.39D-10 1945.79 8 1 1 1.13906266 -0.54031228 -155.64261960 -0.00000014 0.00000009 0.12D-10 0.20D-11 2220.35 Energies without level shift correction: 8 1 1 1.13906266 -0.49859348 -155.60090080 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00639475 0.00293808 Space S -0.12011028 0.04276111 Space P -0.37208844 0.09336348 ===================================== Analysis of CPU times by interactions ===================================== I S P I 8.7% S 22.9% 31.2% P 0.1% 32.6% 0.0% Initialization: 2.1% Other: 2.3% Total CPU: 2220.4 seconds ===================================== gnormi= 1.00293808 gnorms= 0.04276111 gnormp= 0.09336348 gnorm= 1.13906266 ecorri= -0.00639475 ecorrs= -0.12011028 ecorrp= -0.37208844 ecorr= -0.54031228 Reference coefficients greater than 0.0500000 ============================================= 22222002022220020 0.9498537 22222002222220000 -0.1512895 2222200//222200\\ 0.1087218 2222200/\222200/\ 0.1055785 22222000222220020 -0.0724423 22222000022220022 -0.0607688 22222002022220002 -0.0532826 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 0.00293808 -0.00639473 0.52645247 Singles 0.04276111 -0.12011018 -0.26032042 Pairs 0.09336348 -0.37208839 -0.80644432 Total 1.13906266 -0.49859331 -0.54031228 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -155.10230733 Nuclear energy 103.88781019 Kinetic energy 155.56022607 One electron energy -413.45938662 Two electron energy 153.92895683 Virial quotient -1.00052966 Correlation energy -0.54031228 !RSPT2 STATE 1.1 Energy -155.642619603512 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.1|H|1.1> -155.601529786277 Correlation energy -0.56864567 !RSPT3 STATE 1.1 Energy -155.670952999112 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1871.16 500 700 610 900 950 970 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 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 23582.46 23544.48 9.14 28.71 0.02 REAL TIME * 23752.51 SEC DISK USED * 18.71 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: 30 Maximum number of shells: 9 Maximum number of spin couplings: 1430 Reference space: 5958 conf 15176 CSFs N elec internal: 682805 conf 3438138 CSFs N-1 el internal: 673276 conf 5868417 CSFs N-2 el internal: 255398 conf 3299327 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 10 Maximum number of open shell orbitals in internal spaces: 16 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 6 ( 3 0 3 0 ) Number of active orbitals: 11 ( 4 2 3 2 ) Number of external orbitals: 301 ( 99 51 100 51 ) Molecular orbitals read from record 2142.2 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 -154.88394559 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-02 Number of N-2 electron functions: 289 Number of N-1 electron functions: 5868417 Number of internal configurations: 858548 Number of singly external configurations: 444532103 Number of doubly external configurations: 3370786 Total number of contracted configurations: 448761437 Total number of uncontracted configurations:40086934782 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.19D+00 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.88781019 Core energy: -176.99185363 Zeroth-order valence energy: -16.58427586 Zeroth-order total energy: -89.68831930 First-order energy: -65.19562629 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 32.55 seconds. Energy denominators for pairs finished in 0 passes. Storage:53775871 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 1.04807888 -0.01442366 -154.89836925 -0.01442366 -0.46273625 0.48D-01 0.83D-01 245.28 2 1 1 1.13734709 -0.52150263 -155.40544821 -0.50707896 -0.00426238 0.56D-03 0.34D-03 515.59 3 1 1 1.14319633 -0.52626405 -155.41020964 -0.00476143 -0.00174743 0.19D-04 0.72D-05 785.01 4 1 1 1.14386523 -0.52654865 -155.41049424 -0.00028460 -0.00013045 0.74D-06 0.34D-06 1057.78 5 1 1 1.14398790 -0.52658896 -155.41053455 -0.00004031 -0.00004824 0.41D-07 0.17D-07 1327.86 6 1 1 1.14401048 -0.52659586 -155.41054145 -0.00000690 -0.00000584 0.24D-08 0.11D-08 1600.47 7 1 1 1.14401578 -0.52659751 -155.41054309 -0.00000165 -0.00000189 0.17D-09 0.73D-10 1876.14 8 1 1 1.14401690 -0.52659780 -155.41054339 -0.00000029 -0.00000030 0.13D-10 0.56D-11 2154.11 9 1 1 1.14401719 -0.52659787 -155.41054346 -0.00000007 -0.00000009 0.11D-11 0.48D-12 2423.97 Energies without level shift correction: 9 1 1 1.14401719 -0.48339272 -155.36733830 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00813825 0.00398040 Space S -0.12880561 0.05199980 Space P -0.34644886 0.08803699 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.8% S 23.9% 31.1% P 0.1% 33.9% 0.0% Initialization: 1.7% Other: 2.4% Total CPU: 2424.0 seconds ===================================== gnormi= 1.00398040 gnorms= 0.05199980 gnormp= 0.08803699 gnorm= 1.14401719 ecorri= -0.00813825 ecorrs= -0.12880561 ecorrp= -0.34644886 ecorr= -0.52659787 Reference coefficients greater than 0.0500000 ============================================= 22222/020222200\0 0.9560850 22222/0\/222200\0 0.1429936 22222/002222200\0 -0.0967934 22222/0\/2222000\ -0.0788900 2222//0\02222\020 -0.0587221 22222/000222200\2 -0.0555374 22222/0/\222200\0 0.0537217 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 0.00398040 -0.00813824 0.50886655 Singles 0.05199980 -0.12880558 -0.28063621 Pairs 0.08803699 -0.34644884 -0.75482821 Total 1.14401719 -0.48339266 -0.52659787 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -154.88394559 Nuclear energy 103.88781019 Kinetic energy 155.17823863 One electron energy -409.44868205 Two electron energy 150.15032840 Virial quotient -1.00149702 Correlation energy -0.52659787 !RSPT2 STATE 1.4 Energy -155.410543460069 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.4|H|1.4> -155.366929401993 Correlation energy -0.55254181 !RSPT3 STATE 1.4 Energy -155.436487393190 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1871.16 500 700 610 900 950 970 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 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 47362.55 23780.09 23544.48 9.14 28.71 0.02 REAL TIME * 47689.38 SEC DISK USED * 18.71 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: 30 Maximum number of shells: 9 Maximum number of spin couplings: 1430 Reference space: 6124 conf 15416 CSFs N elec internal: 683414 conf 3439062 CSFs N-1 el internal: 679876 conf 5871555 CSFs N-2 el internal: 259881 conf 3302025 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 10 Maximum number of open shell orbitals in internal spaces: 16 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 6 ( 3 0 3 0 ) Number of active orbitals: 11 ( 4 2 3 2 ) Number of external orbitals: 301 ( 99 51 100 51 ) Molecular orbitals read from record 2142.2 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 -155.10230733 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.19D-02 Number of N-2 electron functions: 289 Number of N-1 electron functions: 5871555 Number of internal configurations: 861608 Number of singly external configurations: 444962703 Number of doubly external configurations: 3370786 Total number of contracted configurations: 449195097 Total number of uncontracted configurations:40120064244 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D+00 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.88781019 Core energy: -176.99185363 Zeroth-order valence energy: -8.29830074 Zeroth-order total energy: -81.40234417 First-order energy: -73.69996316 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 32.52 seconds. Energy denominators for pairs finished in 0 passes. Storage:53808297 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 1.03933524 -0.01180057 -155.11410790 -0.01180057 -0.49276891 0.39D-01 0.96D-01 269.50 2 1 1 1.13728046 -0.53303119 -155.63533852 -0.52123062 -0.00114975 0.64D-03 0.49D-03 540.47 3 1 1 1.13486058 -0.53564015 -155.63794748 -0.00260896 -0.00200375 0.20D-04 0.92D-05 808.41 4 1 1 1.13558228 -0.53593899 -155.63824632 -0.00029884 0.00003446 0.67D-06 0.32D-06 1077.15 5 1 1 1.13562714 -0.53595534 -155.63826266 -0.00001634 -0.00005324 0.29D-07 0.13D-07 1343.52 6 1 1 1.13564285 -0.53596012 -155.63826745 -0.00000478 0.00000130 0.15D-08 0.54D-09 1608.74 7 1 1 1.13564501 -0.53596082 -155.63826814 -0.00000070 -0.00000187 0.75D-10 0.30D-10 1874.12 8 1 1 1.13564553 -0.53596093 -155.63826825 -0.00000011 0.00000005 0.46D-11 0.15D-11 2142.65 Energies without level shift correction: 8 1 1 1.13564553 -0.49526727 -155.59757459 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00624458 0.00277329 Space S -0.11774377 0.04008159 Space P -0.37127892 0.09279066 ===================================== Analysis of CPU times by interactions ===================================== I S P I 8.8% S 23.4% 30.5% P 0.1% 32.8% 0.0% Initialization: 1.9% Other: 2.4% Total CPU: 2142.7 seconds ===================================== gnormi= 1.00277329 gnorms= 0.04008159 gnormp= 0.09279066 gnorm= 1.13564553 ecorri= -0.00624458 ecorrs= -0.11774377 ecorrp= -0.37127892 ecorr= -0.53596093 Reference coefficients greater than 0.0500000 ============================================= 22222002022220020 0.9498537 22222002222220000 -0.1512895 2222200//222200\\ 0.1087218 2222200/\222200/\ 0.1055785 22222000222220020 -0.0724423 22222000022220022 -0.0607688 22222002022220002 -0.0532826 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 0.00277329 -0.00624456 0.52244547 Singles 0.04008159 -0.11774369 -0.25483631 Pairs 0.09279066 -0.37127887 -0.80357009 Total 1.13564553 -0.49526712 -0.53596093 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -155.10230733 Nuclear energy 103.88781019 Kinetic energy 155.60473657 One electron energy -413.57114164 Two electron energy 154.04506320 Virial quotient -1.00021549 Correlation energy -0.53596093 !RSPT2 STATE 1.1 Energy -155.638268253664 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.1|H|1.1> -155.602875980005 Correlation energy -0.56846857 !RSPT3 STATE 1.1 Energy -155.670775899503 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1871.16 500 700 610 900 950 970 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 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 70514.53 23151.98 23780.09 23544.48 9.14 28.71 0.02 REAL TIME * 70981.32 SEC DISK USED * 18.71 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: 30 Maximum number of shells: 9 Maximum number of spin couplings: 1430 Reference space: 5958 conf 15176 CSFs N elec internal: 682805 conf 3438138 CSFs N-1 el internal: 673276 conf 5868417 CSFs N-2 el internal: 255398 conf 3299327 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 10 Maximum number of open shell orbitals in internal spaces: 16 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 6 ( 3 0 3 0 ) Number of active orbitals: 11 ( 4 2 3 2 ) Number of external orbitals: 301 ( 99 51 100 51 ) Molecular orbitals read from record 2142.2 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 -154.88394559 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.18D-02 Number of N-2 electron functions: 289 Number of N-1 electron functions: 5868417 Number of internal configurations: 858548 Number of singly external configurations: 444532103 Number of doubly external configurations: 3370786 Total number of contracted configurations: 448761437 Total number of uncontracted configurations:40086934782 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.19D+00 FXMAX= 0.15D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 103.88781019 Core energy: -176.99185363 Zeroth-order valence energy: -11.40243655 Zeroth-order total energy: -84.50647999 First-order energy: -70.37746560 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 33.22 seconds. Energy denominators for pairs finished in 0 passes. Storage:53775871 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 1.04127378 -0.01238213 -154.89632772 -0.01238213 -0.45556463 0.41D-01 0.81D-01 239.31 2 1 1 1.12815813 -0.51108327 -155.39502885 -0.49870114 -0.00407874 0.46D-03 0.31D-03 506.00 3 1 1 1.13357672 -0.51550828 -155.39945386 -0.00442501 -0.00160482 0.14D-04 0.63D-05 773.17 4 1 1 1.13418038 -0.51576374 -155.39970933 -0.00025546 -0.00011903 0.53D-06 0.26D-06 1041.81 5 1 1 1.13428177 -0.51579710 -155.39974268 -0.00003335 -0.00004187 0.26D-07 0.12D-07 1311.21 6 1 1 1.13430033 -0.51580275 -155.39974834 -0.00000566 -0.00000503 0.14D-08 0.65D-09 1578.62 7 1 1 1.13430434 -0.51580401 -155.39974959 -0.00000125 -0.00000154 0.89D-10 0.41D-10 1843.85 8 1 1 1.13430518 -0.51580422 -155.39974980 -0.00000021 -0.00000024 0.62D-11 0.28D-11 2108.90 9 1 1 1.13430538 -0.51580427 -155.39974985 -0.00000005 -0.00000007 0.46D-12 0.21D-12 2372.17 Energies without level shift correction: 9 1 1 1.13430538 -0.47551265 -155.35945824 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00776364 0.00355032 Space S -0.12350401 0.04469803 Space P -0.34424500 0.08605703 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.7% S 24.0% 31.4% P 0.1% 33.7% 0.0% Initialization: 1.8% Other: 2.4% Total CPU: 2372.2 seconds ===================================== gnormi= 1.00355032 gnorms= 0.04469803 gnormp= 0.08605703 gnorm= 1.13430538 ecorri= -0.00776364 ecorrs= -0.12350401 ecorrp= -0.34424500 ecorr= -0.51580427 Reference coefficients greater than 0.0500000 ============================================= 22222/020222200\0 0.9560850 22222/0\/222200\0 0.1429936 22222/002222200\0 -0.0967934 22222/0\/2222000\ -0.0788900 2222//0\02222\020 -0.0587221 22222/000222200\2 -0.0555374 22222/0/\222200\0 0.0537217 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 0.00355032 -0.00776363 0.49896127 Singles 0.04469803 -0.12350398 -0.26793772 Pairs 0.08605703 -0.34424499 -0.74682782 Total 1.13430538 -0.47551260 -0.51580427 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -154.88394559 Nuclear energy 103.88781019 Kinetic energy 155.12093430 One electron energy -409.33822741 Two electron energy 150.05066737 Virial quotient -1.00179741 Correlation energy -0.51580427 !RSPT2 STATE 1.4 Energy -155.399749851803 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.4|H|1.4> -155.369332903070 Correlation energy -0.55057746 !RSPT3 STATE 1.4 Energy -155.434523043479 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1871.16 500 700 610 900 950 970 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 11 25.96 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 94024.73 23510.20 23151.98 23780.09 23544.48 9.14 28.71 0.02 REAL TIME * 94658.18 SEC DISK USED * 18.71 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -155.434523043479 RS3 RS3 RS3 RS3 MULTI -155.43452304 -155.67077590 -155.43648739 -155.67095300 -154.88394559 ********************************************************************************************************************************** Molpro calculation terminated