Working directory : /state/partition1/1196888/molpro.AEDvFshyX2/ Global scratch directory : /state/partition1/1196888/molpro.AEDvFshyX2/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1196888/molpro.AEDvFshyX2/ id : irsamc Nodes nprocs compute-12-3.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 ***,triazine, CASPT3(6,9)/aug-cc-pVTZ 1A1' and 2A1'(pi,pi*) calculation adding 3 3px memory,2000,m file,2,triaz_sa2cas9_avtz_a1p.wfu GEOMTYP=xyz BOHR GEOMETRY={ 9 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 -2.11414732 -1.22060353 C 0.00000000 0.00000000 2.44120705 C 0.00000000 2.11414732 -1.22060353 N 0.00000000 -2.24624733 1.29687150 N 0.00000000 2.24624733 1.29687150 N 0.00000000 0.00000000 -2.59374300 H 0.00000000 3.88296710 -2.24183210 H 0.00000000 -3.88296710 -2.24183210 H 0.00000000 0.00000000 4.48366420} BASIS=AVTZ INT {MULTI occ,11,6,7,3 closed,11,0,7,0 wf,42,1,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3,maxiti=200 wf,42,1,0} {RS3,shift=0.3,maxiti=200 wf,42,1,0 state,1,2} {RS3,shift=0.3,ipea=0.25,maxiti=200 wf,42,1,0} {RS3,shift=0.3,ipea=0.25,maxiti=200 wf,42,1,0 state,1,2} 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 * triazine, CASPT3(6,9)/aug-cc-pVTZ 1A1' and 2A1'(pi,pi*) calculation ad 64 bit serial version DATE: 28-Jan-22 TIME: 17:34:20 ********************************************************************************************************************************** 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 triaz_sa2cas9_avtz_a1p.wfu assigned. Implementation=df Size= 20.24 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 = 42.00000000 _PROGRAM = MULTI _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(1:2) = 0.00000015 0.00000330 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = -0.00000000 _HOMO = 1.40000000 _EHOMO = -0.43544141 _LUMO = 2.40000000 _ELUMO = 0.09798034 _ENERGY(1:2) = -278.87661721 -278.57514092 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 212.10772655 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 02-Dec-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/TRIAZINE/molpro.xml _PGROUP = C2v _TIME = 10:04:00 _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) = -0.00000116 -0.00000116 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = -0.00000006 -0.00000006 _TRDMX = -0.00000000 _TRDMY = -0.00000000 _TRDMZ = 0.00000436 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.01 REAL TIME * 0.20 SEC DISK USED * 31.73 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 N S aug-cc-pVTZ selected for orbital group 2 Library entry N P aug-cc-pVTZ selected for orbital group 2 Library entry N D aug-cc-pVTZ selected for orbital group 2 Library entry N F aug-cc-pVTZ selected for orbital group 2 Library entry H S aug-cc-pVTZ selected for orbital group 3 Library entry H P aug-cc-pVTZ selected for orbital group 3 Library entry H D aug-cc-pVTZ selected for orbital group 3 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 -2.114147320 -1.220603530 2 C 6.00 0.000000000 2.114147320 -1.220603530 3 C 6.00 0.000000000 0.000000000 2.441207050 4 N 7.00 0.000000000 -2.246247330 1.296871500 5 N 7.00 0.000000000 2.246247330 1.296871500 6 N 7.00 0.000000000 0.000000000 -2.593743000 7 H 1.00 0.000000000 3.882967100 -2.241832100 8 H 1.00 0.000000000 -3.882967100 -2.241832100 9 H 1.00 0.000000000 0.000000000 4.483664200 Bond lengths in Bohr (Angstrom) 1-4 2.520938504 1-6 2.520938495 1-8 2.042457149 2-5 2.520938504 2-6 2.520938495 ( 1.334023206) ( 1.334023202) ( 1.080821778) ( 1.334023206) ( 1.334023202) 2-7 2.042457149 3-4 2.520938500 3-5 2.520938500 3-9 2.042457150 ( 1.080821778) ( 1.334023204) ( 1.334023204) ( 1.080821778) Bond angles 1-4-3 113.99252215 1-6-2 113.99252237 2-5-3 113.99252215 4-1-6 126.00747776 4-1-8 116.99626091 4-3-5 126.00747781 4-3-9 116.99626109 5-2-6 126.00747776 5-2-7 116.99626091 5-3-9 116.99626109 6-1-8 116.99626133 6-2-7 116.99626133 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 483 NUMBER OF SYMMETRY AOS: 423 NUMBER OF CONTRACTIONS: 345 ( 125A1 + 66B1 + 103B2 + 51A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 6 ( 4A1 + 0B1 + 2B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 27 ( 12A1 + 4B1 + 9B2 + 2A2 ) NUCLEAR REPULSION ENERGY 212.10772655 Eigenvalues of metric 1 0.188E-04 0.314E-04 0.422E-04 0.502E-04 0.112E-03 0.152E-03 0.254E-03 0.346E-03 2 0.139E-02 0.207E-02 0.300E-02 0.321E-02 0.551E-02 0.648E-02 0.996E-02 0.127E-01 3 0.188E-04 0.314E-04 0.422E-04 0.431E-04 0.152E-03 0.228E-03 0.254E-03 0.346E-03 4 0.139E-02 0.300E-02 0.321E-02 0.412E-02 0.648E-02 0.122E-01 0.127E-01 0.139E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2545.156 MB (compressed) written to integral file ( 59.7%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 454419712. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999465 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 532910591. AND WROTE 446884097. INTEGRALS IN 1284 RECORDS. CPU TIME: 8.70 SEC, REAL TIME: 11.81 SEC SORT2 READ 446884097. AND WROTE 454419712. INTEGRALS IN 9709 RECORDS. CPU TIME: 5.34 SEC, REAL TIME: 6.87 SEC FILE SIZES: FILE 1: 2577.9 MBYTE, FILE 4: 5385.5 MBYTE, TOTAL: 7963.4 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2190.55 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 9 20.24 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 37.83 37.71 0.01 REAL TIME * 44.68 SEC DISK USED * 7.44 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: 18 ( 11 0 7 0 ) Number of active orbitals: 9 ( 0 6 0 3 ) Number of external orbitals: 318 ( 114 60 96 48 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 2 Number of CSFs: 1292 (3560 determinants, 7056 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.50000 0.50000 Number of orbital rotations: 2430 ( 0 closed/active, 1926 closed/virtual, 0 active/active, 504 active/virtual ) Total number of variables: 9550 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 33 57 0 -278.72587907 -278.72587907 -0.00000000 0.00002988 0.00000001 0.00000001 0.10E-04 6.98 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.79E-08) Final energy: -278.72587907 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 4 1 s -0.57674 6 1 s 0.81541 2.1 2.00000 0.00000 4 1 s 0.81566 6 1 s 0.57691 3.1 2.00000 0.00000 1 1 s -0.57585 3 1 s 0.81850 4.1 2.00000 0.00000 1 1 s 0.81846 3 1 s 0.57582 5.1 2.00000 0.00000 1 2 s 0.47753 3 2 s 0.33766 4 2 s 0.54059 6 2 s 0.38226 6.1 2.00000 0.00000 1 2 s 0.27520 3 2 s -0.38920 4 2 s -0.44355 6 2 s 0.62728 7.1 2.00000 0.00000 1 2 s -0.38997 1 1 pz -0.29595 3 2 s 0.55150 4 1 pz 0.40223 6 2 s 0.27447 9 1 s 0.30896 8.1 2.00000 0.00000 1 1 pz 0.25684 1 1 py 0.44486 3 1 pz -0.36323 7 1 s -0.56212 7 3 s 0.27894 9 1 s -0.39748 9.1 2.00000 0.00000 1 1 pz 0.31672 1 1 py 0.28140 3 1 pz 0.56860 4 1 py -0.34894 6 1 pz 0.26760 7 1 s -0.38916 9 1 s 0.55036 9 3 s -0.34910 10.1 2.00000 0.00000 1 2 s 0.34991 4 2 s -0.50282 4 1 py 0.42421 6 2 s -0.35555 6 1 pz 0.34637 7 1 s 0.31804 11.1 2.00000 0.00000 1 1 pz 0.37050 4 1 pz -0.49389 6 1 pz -0.64461 1.2 1.00000 0.00000 1 1 px 0.44718 3 1 px 0.31620 4 1 px 0.48009 6 1 px 0.33948 2.2 1.00000 0.00000 1 1 px 0.26700 3 1 px -0.37760 4 1 px -0.42412 6 1 px 0.59980 3.2 1.00000 0.00000 1 1 px -0.49094 3 1 px 0.69430 4 1 px -0.29363 6 1 px 0.41526 4.2 1.00000 0.00000 1 1 px -0.64893 3 1 px -0.45887 4 1 px 0.88086 6 1 px 0.62286 5.2 1.00000 0.00000 4 1 px 0.70147 4 3 px -0.48944 4 4 px -0.27849 6 1 px -0.99202 6 3 px 0.69216 6 4 px 0.39384 6.2 1.00000 0.00000 1 1 px -0.83672 3 1 px -0.59165 4 1 px -0.53628 4 3 px 0.75209 4 4 px 0.26273 6 1 px -0.37922 6 3 px 0.53181 1.3 2.00000 0.00000 4 1 s 0.99876 2.3 2.00000 0.00000 1 1 s 1.00077 3.3 2.00000 0.00000 1 2 s 0.47667 3 1 py -0.26219 4 2 s 0.76826 4.3 2.00000 0.00000 1 2 s -0.67545 3 1 py -0.30782 4 2 s 0.33615 6 1 py 0.37951 7 1 s 0.37839 5.3 2.00000 0.00000 1 1 py 0.29858 1 1 pz -0.51716 3 1 py -0.42226 4 1 py 0.28932 4 1 pz 0.50113 6 1 py -0.40917 6.3 2.00000 0.00000 1 1 py 0.64166 1 1 pz 0.28140 4 1 pz -0.34894 6 1 py -0.30222 7 1 s 0.67404 7 3 s -0.42755 7.3 2.00000 0.00000 3 1 py -0.31782 4 2 s -0.27709 4 1 py 0.77237 6 1 py 0.25078 7 1 s -0.29814 1.4 1.00000 0.00000 1 1 px 0.46246 4 1 px 0.73460 2.4 1.00000 0.00000 1 1 px 0.85034 4 1 px -0.50859 3.4 1.00000 0.00000 1 3 px 0.25445 1 4 px 0.26765 4 1 px 1.21497 4 3 px -0.84773 4 4 px -0.48236 CI Coefficients of symmetry 1 ============================= 220000 200 0.92675944 -0.25547752 220000 ba0 -0.09061180 -0.43845483 220000 ab0 0.09061180 0.43845483 2ab000 200 -0.09061041 -0.43845480 2ba000 200 0.09061041 0.43845480 2ba000 ba0 -0.08586571 -0.13383405 2ab000 ab0 -0.08586571 -0.13383405 202000 200 -0.11590576 -0.09281133 220000 020 -0.11590543 -0.09281066 2bb000 aa0 0.08370261 0.10020773 2aa000 bb0 0.08370261 0.10020773 abba00 200 -0.05773188 -0.04915146 baab00 200 -0.05773188 -0.04915146 a20a00 bb0 0.05773183 0.04915184 b20b00 aa0 0.05773183 0.04915184 Energy: -278.87661722 -278.57514091 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -278.876617220728 Nuclear energy 212.10772655 Kinetic energy 278.52944946 One electron energy -797.64269554 Two electron energy 306.65835176 Virial ratio 2.00124643 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 -0.00000001 Dipole moment /Debye 0.00000000 0.00000000 -0.00000002 Results for state 2.1 ===================== !MCSCF STATE 2.1 Energy -278.575140913214 Nuclear energy 212.10772655 Kinetic energy 278.79391971 One electron energy -796.96419086 Two electron energy 306.28132339 Virial ratio 1.99921527 !MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.00000005 Dipole moment /Debye 0.00000000 0.00000000 -0.00000012 State-averaged charge density matrix saved on record 2141.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <2.1|DMZ|2.1> -0.000000048895 au = -0.000000124271 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMZ|2.1> 0.000000025409 au = 0.000000064578 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.58552 4 1 s -0.57662 6 1 s 0.81549 2.1 2.00000 -15.58548 4 1 s 0.81574 6 1 s 0.57680 3.1 2.00000 -11.33488 1 1 s -0.57787 3 1 s 0.81708 4.1 2.00000 -11.33487 1 1 s 0.81703 3 1 s 0.57784 5.1 2.00000 -1.36657 1 2 s 0.47753 3 2 s 0.33766 4 2 s 0.54059 6 2 s 0.38226 6.1 2.00000 -1.21814 1 2 s 0.27520 3 2 s -0.38920 4 2 s -0.44355 6 2 s 0.62728 7.1 2.00000 -0.93387 1 2 s -0.38997 1 1 pz -0.29595 3 2 s 0.55150 4 1 pz 0.40223 6 2 s 0.27447 9 1 s 0.30896 8.1 2.00000 -0.76261 1 1 pz 0.25684 1 1 py 0.44486 3 1 pz -0.36323 7 1 s -0.56212 7 3 s 0.27894 9 1 s -0.39748 9.1 2.00000 -0.61550 1 1 pz 0.31672 1 1 py 0.28140 3 1 pz 0.56860 4 1 py -0.34894 6 1 pz 0.26760 7 1 s -0.38916 9 1 s 0.55036 9 3 s -0.34910 10.1 2.00000 -0.58013 1 2 s 0.34991 4 2 s -0.50282 4 1 py 0.42421 6 2 s -0.35555 6 1 pz 0.34637 7 1 s 0.31804 11.1 2.00000 -0.44340 1 1 pz 0.37050 4 1 pz -0.49389 6 1 pz -0.64461 1.2 1.94732 -0.59359 1 1 px 0.43755 3 1 px 0.30939 4 1 px 0.48058 6 1 px 0.33982 2.2 1.67555 -0.40285 1 1 px 0.28678 3 1 px -0.40556 4 1 px -0.40314 6 1 px 0.57013 3.2 0.31613 0.05735 1 1 px -0.47814 3 1 px 0.67620 4 1 px -0.28996 6 1 px 0.41007 4.2 0.04720 0.35442 1 1 px -0.78781 3 1 px -0.55707 4 1 px 0.77070 6 1 px 0.54497 5.2 0.00559 0.59410 1 1 px -0.71350 3 1 px -0.50452 4 1 px -0.68490 4 3 px 0.76813 4 4 px 0.25711 6 1 px -0.48429 6 3 px 0.54315 6.2 0.00826 0.76297 4 1 px 0.71523 4 3 px -0.48750 4 4 px -0.27516 6 1 px -1.01148 6 3 px 0.68942 6 4 px 0.38913 1.3 2.00000 -15.58552 4 1 s 0.99876 2.3 2.00000 -11.33488 1 1 s 1.00077 3.3 2.00000 -1.21814 1 2 s 0.47667 3 1 py -0.26219 4 2 s 0.76826 4.3 2.00000 -0.93387 1 2 s -0.67545 3 1 py -0.30782 4 2 s 0.33615 6 1 py 0.37951 7 1 s 0.37839 5.3 2.00000 -0.74830 1 1 py 0.29858 1 1 pz -0.51716 3 1 py -0.42226 4 1 py 0.28932 4 1 pz 0.50113 6 1 py -0.40917 6.3 2.00000 -0.61550 1 1 py 0.64166 1 1 pz 0.28140 4 1 pz -0.34894 6 1 py -0.30222 7 1 s 0.67404 7 3 s -0.42755 7.3 2.00000 -0.44340 3 1 py -0.31782 4 2 s -0.27709 4 1 py 0.77237 6 1 py 0.25078 7 1 s -0.29814 1.4 1.67555 -0.40285 1 1 px 0.49671 4 1 px 0.69826 2.4 0.31613 0.05735 1 1 px 0.82817 4 1 px -0.50223 3.4 0.00826 0.76297 1 3 px 0.25102 1 4 px 0.26411 4 1 px 1.23881 4 3 px -0.84437 4 4 px -0.47658 Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 220000 200 0.93767347 -0.18812016 220000 ba0 -0.05275418 -0.44816305 220000 ab0 0.05275418 0.44816305 2ab000 200 -0.05275418 -0.44816301 2ba000 200 0.05275418 0.44816301 220000 020 -0.12082853 -0.12954339 202000 200 -0.12082853 -0.12954335 2bb000 aa0 0.08269709 0.09937287 2aa000 bb0 0.08269709 0.09937287 2ba000 ba0 -0.07879485 -0.09570495 2ab000 ab0 -0.07879485 -0.09570495 abba00 200 -0.05858685 -0.05143204 baab00 200 -0.05858685 -0.05143204 a20a00 bb0 0.05858685 0.05143205 b20b00 aa0 0.05858685 0.05143205 Energy: -278.87661722 -278.57514091 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2322.03 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 49.58 11.75 37.71 0.01 REAL TIME * 57.40 SEC DISK USED * 7.44 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: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 808 conf 1292 CSFs N elec internal: 255948 conf 986832 CSFs N-1 el internal: 199242 conf 1193346 CSFs N-2 el internal: 74022 conf 634974 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 9 ( 0 6 0 3 ) Number of external orbitals: 318 ( 114 60 96 48 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 3.98 sec, npass= 1 Memory used: 7.34 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.87661722 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.28D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1193346 Number of internal configurations: 457592 Number of singly external configurations: 68067612 Number of doubly external configurations: 5592321 Total number of contracted configurations: 74117525 Total number of uncontracted configurations: 8759895338 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.17D-01 FXMAX= 0.59D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79954650 Zeroth-order valence energy: -22.39919881 Zeroth-order total energy: -146.09101876 First-order energy: -132.78559846 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 15.75 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4753693 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 1.07642191 -0.02292657 -278.89954379 -0.02292657 -0.89253977 0.76D-01 0.16D+00 177.57 2 1 1 1.23323995 -0.96216274 -279.83877996 -0.93923617 0.00213836 0.16D-03 0.40D-03 353.93 3 1 1 1.23228740 -0.96363146 -279.84024868 -0.00146871 -0.00140625 0.12D-04 0.26D-05 530.21 4 1 1 1.23241019 -0.96370712 -279.84032434 -0.00007566 0.00006335 0.11D-06 0.34D-06 708.31 5 1 1 1.23241803 -0.96371069 -279.84032791 -0.00000358 -0.00003294 0.16D-07 0.38D-08 883.07 6 1 1 1.23242063 -0.96371152 -279.84032874 -0.00000083 0.00000178 0.22D-09 0.55D-09 1059.05 7 1 1 1.23242108 -0.96371165 -279.84032887 -0.00000013 -0.00000104 0.31D-10 0.10D-10 1235.27 Energies without level shift correction: 7 1 1 1.23242108 -0.89398533 -279.77060255 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00763043 0.00333453 Space S -0.20578856 0.07512677 Space P -0.68056633 0.15395978 ===================================== Analysis of CPU times by interactions ===================================== I S P I 11.6% S 9.7% 5.7% P 0.0% 69.7% 0.1% Initialization: 1.9% Other: 1.2% Total CPU: 1235.3 seconds ===================================== gnormi= 1.00333453 gnorms= 0.07512677 gnormp= 0.15395978 gnorm= 1.23242108 ecorri= -0.00763043 ecorrs= -0.20578856 ecorrp= -0.68056633 ecorr= -0.96371165 Reference coefficients greater than 0.0500000 ============================================= 222222222000022222200 0.9376735 22222222//00022222\\0 0.1432357 222222222000022222020 -0.1208287 222222220200022222200 -0.1208281 2222222/20/0022222\\0 0.1014755 2222222/\/\0022222200 0.1004363 22222222/\00022222/\0 -0.0748925 222222222000022222/\0 0.0746057 22222222/\00022222200 -0.0746055 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 0.00333453 -0.00763043 0.94726059 Singles 0.07512677 -0.20578858 -0.44367807 Pairs 0.15395978 -0.68056638 -1.46729417 Total 1.23242108 -0.89398539 -0.96371165 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.87661722 Nuclear energy 212.10772655 Kinetic energy 279.11433799 One electron energy -797.12145851 Two electron energy 305.17340308 Virial quotient -1.00260105 Correlation energy -0.96371165 !RSPT2 STATE 1.1 Energy -279.840328873597 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000045 Dipole moment /Debye 0.00000000 0.00000000 0.00000115 !RSPT expec <1.1|H|1.1> -279.671745315389 Correlation energy -0.97993272 !RSPT3 STATE 1.1 Energy -279.856549945149 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2322.03 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 8761.92 8712.34 11.75 37.71 0.01 REAL TIME * 8793.16 SEC DISK USED * 7.44 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 808 conf 1292 CSFs N elec internal: 255948 conf 986832 CSFs N-1 el internal: 199242 conf 1193346 CSFs N-2 el internal: 74022 conf 634974 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 9 ( 0 6 0 3 ) Number of external orbitals: 318 ( 114 60 96 48 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -278.57514091 1 -278.87661722 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.48D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1193346 Number of internal configurations: 457592 Number of singly external configurations: 68067612 Number of doubly external configurations: 5592321 Total number of contracted configurations: 74117525 Total number of uncontracted configurations: 8759895338 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.17D-01 FXMAX= 0.59D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79954650 Zeroth-order valence energy: -22.05809023 Zeroth-order total energy: -145.74991018 First-order energy: -132.82523073 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 15.83 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4753693 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.09944149 -0.02983245 -278.60497336 -0.02983245 -0.92820609 0.99D-01 0.16D+00 577.11 2 1 2 1.26157757 -1.00951024 -279.58465116 -0.97967780 0.00128497 0.21D-03 0.55D-03 750.19 3 1 2 1.26186253 -1.01178666 -279.58692758 -0.00227642 -0.00181423 0.21D-04 0.37D-05 918.48 4 1 2 1.26201248 -1.01188926 -279.58703018 -0.00010260 0.00006204 0.19D-06 0.74D-06 1082.82 5 1 2 1.26203543 -1.01189840 -279.58703931 -0.00000913 -0.00004999 0.46D-07 0.94D-08 1261.74 6 1 2 1.26204014 -1.01189992 -279.58704084 -0.00000153 0.00000164 0.81D-09 0.23D-08 1424.89 7 1 2 1.26204158 -1.01190036 -279.58704127 -0.00000044 -0.00000196 0.19D-09 0.67D-10 1586.31 8 1 2 1.26204182 -1.01190043 -279.58704135 -0.00000008 0.00000004 0.75D-11 0.12D-10 1763.11 Energies without level shift correction: 8 1 2 1.26204182 -0.93328789 -279.50842880 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00918528 0.00447623 Space S -0.23321958 0.09904465 Space P -0.69088302 0.15852095 ===================================== Analysis of CPU times by interactions ===================================== I S P I 31.1% S 7.7% 4.7% P 0.0% 54.4% 0.1% Initialization: 1.1% Other: 0.9% Total CPU: 1763.1 seconds ===================================== gnormi= 1.00447623 gnorms= 0.09904465 gnormp= 0.15852095 gnorm= 1.26204182 ecorri= -0.00918528 ecorrs= -0.23321958 ecorrp= -0.69088302 ecorr= -1.01190043 Reference coefficients greater than 0.0500000 ============================================= 222222222000022222/\0 0.6338046 22222222/\00022222200 -0.6337916 222222222000022222200 -0.1881199 22222222//00022222\\0 0.1721271 222222222000022222020 -0.1295469 222222220200022222200 -0.1295295 22222222/\00022222/\0 -0.0920300 2222222/20/0022222\\0 0.0890840 2222222/2/00022222\\0 -0.0815089 2222222/\/\0022222200 0.0737976 2222222/\200022222200 0.0665552 2222222/\000022222220 -0.0665542 2222222/\/\0022222/\0 0.0580342 22222222/\00022222020 0.0548523 222222220200022222/\0 -0.0548507 2222222//\/0022222\\0 -0.0513145 2222222//\\0022222200 0.0503455 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00447623 -0.00918528 0.99198235 Singles 0.09904465 -0.23321956 -0.50572816 Pairs 0.15852095 -0.69088292 -1.49815462 Total 1.26204182 -0.93328776 -1.01190043 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.57514091 Nuclear energy 212.10772655 Kinetic energy 279.36937065 One electron energy -796.49758581 Two electron energy 304.80281791 Virial quotient -1.00077915 Correlation energy -1.01190043 !RSPT2 STATE 2.1 Energy -279.587041347457 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.00002683 Dipole moment /Debye 0.00000000 0.00000000 0.00006820 !RSPT expec <2.1|H|2.1> -279.374748209196 Correlation energy -1.00913785 !RSPT3 STATE 2.1 Energy -279.584278761555 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2322.03 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 17981.82 9219.90 8712.34 11.75 37.71 0.01 REAL TIME * 18036.72 SEC DISK USED * 7.44 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: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 808 conf 1292 CSFs N elec internal: 255948 conf 986832 CSFs N-1 el internal: 199242 conf 1193346 CSFs N-2 el internal: 74022 conf 634974 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 9 ( 0 6 0 3 ) Number of external orbitals: 318 ( 114 60 96 48 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -278.87661722 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.28D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1193346 Number of internal configurations: 457592 Number of singly external configurations: 68067612 Number of doubly external configurations: 5592321 Total number of contracted configurations: 74117525 Total number of uncontracted configurations: 8759895338 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.17D-01 FXMAX= 0.59D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79954650 Zeroth-order valence energy: -15.01377819 Zeroth-order total energy: -138.70559814 First-order energy: -140.17101908 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 16.65 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4753693 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 1.07293544 -0.02188063 -278.89849785 -0.02188063 -0.88778202 0.73D-01 0.16D+00 173.20 2 1 1 1.22908013 -0.95615938 -279.83277660 -0.93427875 0.00210399 0.15D-03 0.38D-03 326.52 3 1 1 1.22810635 -0.95756316 -279.83418038 -0.00140377 -0.00135509 0.11D-04 0.25D-05 484.70 4 1 1 1.22822684 -0.95763584 -279.83425306 -0.00007268 0.00006071 0.97D-07 0.31D-06 651.38 5 1 1 1.22823274 -0.95763872 -279.83425594 -0.00000288 -0.00003084 0.13D-07 0.33D-08 822.46 6 1 1 1.22823524 -0.95763951 -279.83425673 -0.00000079 0.00000165 0.18D-09 0.45D-09 978.12 7 1 1 1.22823559 -0.95763961 -279.83425684 -0.00000010 -0.00000094 0.24D-10 0.82D-11 1126.09 Energies without level shift correction: 7 1 1 1.22823559 -0.88916894 -279.76578616 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00746976 0.00316389 Space S -0.20208018 0.07170043 Space P -0.67961900 0.15337127 ===================================== Analysis of CPU times by interactions ===================================== I S P I 12.8% S 10.4% 6.2% P 0.0% 67.5% 0.1% Initialization: 1.7% Other: 1.2% Total CPU: 1126.1 seconds ===================================== gnormi= 1.00316389 gnorms= 0.07170043 gnormp= 0.15337127 gnorm= 1.22823559 ecorri= -0.00746976 ecorrs= -0.20208018 ecorrp= -0.67961900 ecorr= -0.95763961 Reference coefficients greater than 0.0500000 ============================================= 222222222000022222200 0.9376735 22222222//00022222\\0 0.1432357 222222222000022222020 -0.1208287 222222220200022222200 -0.1208281 2222222/20/0022222\\0 0.1014755 2222222/\/\0022222200 0.1004363 22222222/\00022222/\0 -0.0748925 222222222000022222/\0 0.0746057 22222222/\00022222200 -0.0746055 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 0.00316389 -0.00746976 0.94154974 Singles 0.07170043 -0.20208019 -0.43528284 Pairs 0.15337127 -0.67961905 -1.46390652 Total 1.22823559 -0.88916900 -0.95763961 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.87661722 Nuclear energy 212.10772655 Kinetic energy 279.11132857 One electron energy -797.13259197 Two electron energy 305.19060858 Virial quotient -1.00259011 Correlation energy -0.95763961 !RSPT2 STATE 1.1 Energy -279.834256835663 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000046 Dipole moment /Debye 0.00000000 0.00000000 0.00000116 !RSPT expec <1.1|H|1.1> -279.674615561289 Correlation energy -0.98013005 !RSPT3 STATE 1.1 Energy -279.856747275020 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2322.03 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 26532.04 8550.22 9219.90 8712.34 11.75 37.71 0.01 REAL TIME * 26608.73 SEC DISK USED * 7.44 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 808 conf 1292 CSFs N elec internal: 255948 conf 986832 CSFs N-1 el internal: 199242 conf 1193346 CSFs N-2 el internal: 74022 conf 634974 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 4 0 2 0 ) Number of closed-shell orbitals: 12 ( 7 0 5 0 ) Number of active orbitals: 9 ( 0 6 0 3 ) Number of external orbitals: 318 ( 114 60 96 48 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -278.57514091 1 -278.87661722 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.48D-04 Number of N-2 electron functions: 441 Number of N-1 electron functions: 1193346 Number of internal configurations: 457592 Number of singly external configurations: 68067612 Number of doubly external configurations: 5592321 Total number of contracted configurations: 74117525 Total number of uncontracted configurations: 8759895338 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.17D-01 FXMAX= 0.59D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.10772655 Core energy: -335.79954650 Zeroth-order valence energy: -14.99003460 Zeroth-order total energy: -138.68185455 First-order energy: -139.89328636 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 15.53 seconds. Energy denominators for pairs finished in 0 passes. Storage: 4753693 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.08224899 -0.02467470 -278.59981561 -0.02467470 -0.90907235 0.82D-01 0.16D+00 577.15 2 1 2 1.24117226 -0.98401486 -279.55915577 -0.95934016 0.00133996 0.17D-03 0.46D-03 733.31 3 1 2 1.24128052 -0.98599534 -279.56113625 -0.00198048 -0.00159244 0.15D-04 0.29D-05 891.16 4 1 2 1.24141574 -0.98608221 -279.56122312 -0.00008687 0.00005513 0.12D-06 0.46D-06 1055.06 5 1 2 1.24142804 -0.98608745 -279.56122836 -0.00000524 -0.00003957 0.23D-07 0.46D-08 1203.05 6 1 2 1.24143169 -0.98608861 -279.56122953 -0.00000116 0.00000134 0.29D-09 0.91D-09 1358.64 7 1 2 1.24143241 -0.98608883 -279.56122974 -0.00000022 -0.00000133 0.57D-10 0.16D-10 1519.01 8 1 2 1.24143256 -0.98608888 -279.56122979 -0.00000005 0.00000003 0.13D-11 0.27D-11 1681.25 Energies without level shift correction: 8 1 2 1.24143256 -0.91365911 -279.48880002 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00853958 0.00375294 Space S -0.21829187 0.08172617 Space P -0.68682765 0.15595345 ===================================== Analysis of CPU times by interactions ===================================== I S P I 32.7% S 8.0% 4.8% P 0.0% 52.3% 0.1% Initialization: 1.1% Other: 1.0% Total CPU: 1681.2 seconds ===================================== gnormi= 1.00375294 gnorms= 0.08172617 gnormp= 0.15595345 gnorm= 1.24143256 ecorri= -0.00853958 ecorrs= -0.21829187 ecorrp= -0.68682765 ecorr= -0.98608888 Reference coefficients greater than 0.0500000 ============================================= 222222222000022222/\0 0.6338046 22222222/\00022222200 -0.6337916 222222222000022222200 -0.1881199 22222222//00022222\\0 0.1721271 222222222000022222020 -0.1295469 222222220200022222200 -0.1295295 22222222/\00022222/\0 -0.0920300 2222222/20/0022222\\0 0.0890840 2222222/2/00022222\\0 -0.0815089 2222222/\/\0022222200 0.0737976 2222222/\200022222200 0.0665552 2222222/\000022222220 -0.0665542 2222222/\/\0022222/\0 0.0580342 22222222/\00022222020 0.0548523 222222220200022222/\0 -0.0548507 2222222//\/0022222\\0 -0.0513145 2222222//\\0022222200 0.0503455 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00375294 -0.00853958 0.96765569 Singles 0.08172617 -0.21829186 -0.47119363 Pairs 0.15595345 -0.68682759 -1.48255093 Total 1.24143256 -0.91365903 -0.98608888 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -278.57514091 Nuclear energy 212.10772655 Kinetic energy 279.37058602 One electron energy -796.52941735 Two electron energy 304.86046100 Virial quotient -1.00068240 Correlation energy -0.98608888 !RSPT2 STATE 2.1 Energy -279.561229789815 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.00002666 Dipole moment /Debye 0.00000000 0.00000000 0.00006776 !RSPT expec <2.1|H|2.1> -279.385510862893 Correlation energy -1.00601964 !RSPT3 STATE 2.1 Energy -279.581160551625 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2322.03 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.25 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 35641.85 9109.80 8550.22 9219.90 8712.34 11.75 37.71 0.01 REAL TIME * 35742.22 SEC DISK USED * 7.44 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -279.581160551625 RS3 RS3 RS3 RS3 MULTI -279.58116055 -279.85674728 -279.58427876 -279.85654995 -278.57514091 ********************************************************************************************************************************** Molpro calculation terminated