Working directory : /state/partition1/1195569/molpro.WSk6UDXkV2/ Global scratch directory : /state/partition1/1195569/molpro.WSk6UDXkV2/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195569/molpro.WSk6UDXkV2/ id : irsamc Nodes nprocs compute-13-1.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 ***,pyrazine, CASPT3(6,7)/aug-cc-pVTZ 1Ag,2B1g(pi,3s) calculation memory,2000,m file,2,pyrazine_sa2cas7_avtz_b1g.wfu GEOMTYP=xyz BOHR GEOMETRY={ 10 CC3/aug-cc-pVTZ S0 optimised geometry N -0.00000000 0.00000000 -2.66620111 N 0.00000000 0.00000000 2.66620111 C -0.00000000 2.13188686 -1.31510863 C -0.00000000 -2.13188686 -1.31510863 C 0.00000000 2.13188686 1.31510863 C 0.00000000 -2.13188686 1.31510863 H -0.00000000 3.88751412 -2.35234226 H -0.00000000 -3.88751412 -2.35234226 H 0.00000000 3.88751412 2.35234226 H -0.00000000 -3.88751412 2.35234226} BASIS=AVTZ INT {MULTI occ,7,2,4,1,5,2,3,1 closed,6,0,4,0,5,0,3,0 wf,42,1,0 wf,42,4,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,4,0} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,4,0} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * pyrazine, CASPT3(6,7)/aug-cc-pVTZ 1Ag,2B1g(pi,3s) calculation 64 bit serial version DATE: 18-Jan-22 TIME: 16:06:04 ********************************************************************************************************************************** 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 pyrazine_sa2cas7_avtz_b1g.wfu assigned. Implementation=df Size= 19.77 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(2) = 0.00000000 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.00000000 _HOMO = 1.40000000 _EHOMO = -0.35778326 _LUMO = 2.20000000 _ELUMO = 0.09274428 _ENERGY(1:2) = -262.84708631 -262.59985987 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 209.08204438 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 13-Nov-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/PYRAZINE/molpro.xml _PGROUP = D2h _TIME = 14:26:26 _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 9 19.77 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.01 REAL TIME * 0.17 SEC DISK USED * 31.26 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry N S aug-cc-pVTZ selected for orbital group 1 Library entry N P aug-cc-pVTZ selected for orbital group 1 Library entry N D aug-cc-pVTZ selected for orbital group 1 Library entry N F aug-cc-pVTZ selected for orbital group 1 Library entry C S aug-cc-pVTZ selected for orbital group 2 Library entry C P aug-cc-pVTZ selected for orbital group 2 Library entry C D aug-cc-pVTZ selected for orbital group 2 Library entry C 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 D2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 N 7.00 0.000000000 0.000000000 -2.666201110 2 N 7.00 0.000000000 0.000000000 2.666201110 3 C 6.00 0.000000000 2.131886860 -1.315108630 4 C 6.00 0.000000000 -2.131886860 -1.315108630 5 C 6.00 0.000000000 2.131886860 1.315108630 6 C 6.00 0.000000000 -2.131886860 1.315108630 7 H 1.00 0.000000000 3.887514120 -2.352342260 8 H 1.00 0.000000000 -3.887514120 -2.352342260 9 H 1.00 0.000000000 3.887514120 2.352342260 10 H 1.00 0.000000000 -3.887514120 2.352342260 Bond lengths in Bohr (Angstrom) 1-3 2.523963643 1-4 2.523963643 2-5 2.523963643 2-6 2.523963643 3-5 2.630217260 ( 1.335624041) ( 1.335624041) ( 1.335624041) ( 1.335624041) ( 1.391851034) 3- 7 2.039137239 4- 6 2.630217260 4- 8 2.039137239 5- 9 2.039137239 6-10 2.039137239 ( 1.079064957) ( 1.391851034) ( 1.079064957) ( 1.079064957) ( 1.079064957) Bond angles 1-3-5 122.36465515 1-3-7 117.06053219 1-4-6 122.36465515 1-4-8 117.06053219 2- 5- 3 122.36465515 2- 5- 9 117.06053219 2- 6- 4 122.36465515 2- 6-10 117.06053219 3- 1- 4 115.27068970 3- 5- 9 120.57481266 4- 6-10 120.57481266 5- 2- 6 115.27068970 5-3-7 120.57481266 6-4-8 120.57481266 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 510 NUMBER OF SYMMETRY AOS: 448 NUMBER OF CONTRACTIONS: 368 ( 65Ag + 34B3u + 57B2u + 28B1g + 65B1u + 34B2g + 57B3g + 28Au ) NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF OUTER CORE ORBITALS: 6 ( 2Ag + 0B3u + 1B2u + 0B1g + 2B1u + 0B2g + 1B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 28 ( 6Ag + 2B3u + 5B2u + 1B1g + 6B1u + 2B2g + 5B3g + 1Au ) NUCLEAR REPULSION ENERGY 209.08204438 Eigenvalues of metric 1 0.528E-04 0.121E-03 0.410E-03 0.572E-03 0.901E-03 0.108E-02 0.147E-02 0.228E-02 2 0.245E-02 0.598E-02 0.144E-01 0.155E-01 0.213E-01 0.355E-01 0.490E-01 0.661E-01 3 0.150E-04 0.595E-04 0.636E-04 0.379E-03 0.601E-03 0.881E-03 0.101E-02 0.114E-02 4 0.267E-02 0.464E-02 0.790E-02 0.106E-01 0.472E-01 0.479E-01 0.808E-01 0.962E-01 5 0.412E-05 0.988E-05 0.162E-04 0.723E-04 0.175E-03 0.214E-03 0.397E-03 0.705E-03 6 0.428E-03 0.152E-02 0.297E-02 0.489E-02 0.616E-02 0.958E-02 0.159E-01 0.252E-01 7 0.617E-05 0.716E-05 0.924E-05 0.194E-04 0.123E-03 0.147E-03 0.269E-03 0.386E-03 8 0.412E-03 0.175E-02 0.289E-02 0.398E-02 0.827E-02 0.125E-01 0.141E-01 0.206E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2132.017 MB (compressed) written to integral file ( 64.7%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 294533122. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 10 SEGMENT LENGTH: 31999737 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 411987168. AND WROTE 294317339. INTEGRALS IN 847 RECORDS. CPU TIME: 12.91 SEC, REAL TIME: 15.35 SEC SORT2 READ 294317339. AND WROTE 294533122. INTEGRALS IN 8133 RECORDS. CPU TIME: 4.29 SEC, REAL TIME: 5.35 SEC FILE SIZES: FILE 1: 2165.3 MBYTE, FILE 4: 3552.6 MBYTE, TOTAL: 5717.9 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1556.10 500 700 610 900 950 970 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 19.77 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 43.00 42.87 0.01 REAL TIME * 48.14 SEC DISK USED * 5.34 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 ( 6 0 4 0 5 0 3 0 ) Number of active orbitals: 7 ( 1 2 0 1 0 2 0 1 ) Number of external orbitals: 343 ( 58 32 53 27 60 32 54 27 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 85 (165 determinants, 1225 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=4 Number of states: 1 Number of CSFs: 51 (148 determinants, 1225 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 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 1268 ( 6 closed/active, 1022 closed/virtual, 0 active/active, 240 active/virtual ) Total number of variables: 1581 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 -262.72347309 -262.72347309 0.00000000 0.00000000 0.00000000 0.00000000 0.47E-08 2.89 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.38E-09) Final energy: -262.72347309 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.99873 2.1 2.00000 0.00000 3 1 s 1.00055 3.1 2.00000 0.00000 1 2 s 0.63812 3 2 s 0.61863 4.1 2.00000 0.00000 1 2 s -0.51382 3 2 s 0.58522 3 1 py 0.35105 3 1 pz 0.49449 7 1 s 0.31434 5.1 2.00000 0.00000 1 1 pz 0.34426 3 1 py -0.48158 3 1 pz 0.48851 7 1 s -0.59481 7 3 s 0.27866 6.1 2.00000 0.00000 1 2 s -0.28983 1 1 pz 0.72539 3 1 pz -0.63348 7 1 s 0.40172 7.1 1.00000 0.00000 1 4 s 0.30646 1 5 s 0.81678 3 4 s 0.60807 3 5 s 1.01545 3 3 py 0.60222 3 4 py 0.59204 3 4 pz -0.60969 7 3 s -1.25502 7 4 s -1.53044 1.2 1.00000 0.00000 1 1 px 0.51401 3 1 px 0.62128 2.2 1.00000 0.00000 1 1 px 0.93088 3 1 px -0.65912 1.3 2.00000 0.00000 3 1 s 1.00101 2.3 2.00000 0.00000 1 1 py 0.27148 3 2 s 0.91848 7 1 s 0.31928 3.3 2.00000 0.00000 1 1 py -0.59139 3 1 py 0.41719 3 1 pz 0.72733 4.3 2.00000 0.00000 3 4 s 0.31536 3 1 py 0.62493 3 1 pz -0.53533 7 1 s 0.72871 7 3 s -0.44184 1.4 1.00000 0.00000 3 1 px 0.87779 1.5 2.00000 0.00000 1 1 s 0.99934 2.5 2.00000 0.00000 3 1 s 1.00057 3.5 2.00000 0.00000 1 2 s 0.78483 3 2 s 0.45916 7 3 s -0.28534 4.5 2.00000 0.00000 3 2 s 0.45707 3 4 s 0.31585 3 1 py 0.54438 7 1 s 0.81156 7 3 s -0.32588 5.5 2.00000 0.00000 1 2 s -0.37589 1 5 s -0.57836 1 1 pz 0.82066 3 2 s 0.35203 3 5 s 0.70212 1.6 1.00000 0.00000 1 1 px 0.71936 3 1 px 0.48195 2.6 1.00000 0.00000 1 1 px -0.87216 3 1 px 1.03616 1.7 2.00000 0.00000 3 1 s 1.00028 2.7 2.00000 0.00000 1 1 py 0.49364 1 3 py -0.29127 3 2 s 0.73273 3 5 s 0.26905 3 1 pz -0.36446 7 1 s 0.42579 7 3 s -0.52869 3.7 2.00000 0.00000 1 1 py -0.50457 3 5 s 0.28032 3 1 py 0.71258 7 1 s 0.74548 7 3 s -0.27471 1.8 1.00000 0.00000 3 1 px 1.15172 CI Coefficients of symmetry 1 ============================= 0 20 2 20 0 0.93768064 0 22 2 00 0 -0.15746381 0 20 0 20 2 -0.14867047 0 2b a b0 a 0.09432057 0 2a b a0 b 0.09432057 0 2b a a0 b -0.07806025 0 2a b b0 a -0.07806025 0 ba 2 ab 0 -0.07062790 0 ab 2 ba 0 -0.07062790 0 a0 b 2a b 0.06082688 0 b0 a 2b a 0.06082688 0 aa 2 bb 0 0.05419330 0 bb 2 aa 0 0.05419330 0 02 2 20 0 -0.05272496 Energy: -262.84708631 CI Coefficients of symmetry 4 ============================= b 20 a 20 0 0.67126811 a 20 b 20 0 -0.67126811 b 22 a 00 0 -0.10081569 a 22 b 00 0 0.10081569 a bb a 20 0 -0.08471093 b aa b 20 0 -0.08471093 b 2a 0 b0 a -0.05118339 a 2b 0 a0 b -0.05118339 Energy: -262.59985987 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.847086314081 Nuclear energy 209.08204438 Kinetic energy 263.07151278 One electron energy -770.54880214 Two electron energy 298.61967144 Virial ratio 1.99914690 !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 -262.599859867397 Nuclear energy 209.08204438 Kinetic energy 262.01180426 One electron energy -763.64508558 Two electron energy 291.96318134 Virial ratio 2.00224439 !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 2141.2 (density set 1) No non-zero expectation values PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.62945 1 1 s 0.99873 2.1 2.00000 -11.33749 3 1 s 1.00055 3.1 2.00000 -1.35737 1 2 s 0.63812 3 2 s 0.61863 4.1 2.00000 -0.95490 1 2 s -0.51382 3 2 s 0.58522 3 1 py 0.35105 3 1 pz 0.49449 7 1 s 0.31434 5.1 2.00000 -0.77631 1 1 pz 0.34426 3 1 py -0.48158 3 1 pz 0.48851 7 1 s -0.59481 7 3 s 0.27866 6.1 2.00000 -0.45572 1 2 s -0.28983 1 1 pz 0.72539 3 1 pz -0.63348 7 1 s 0.40172 7.1 0.50001 0.00566 1 4 s 0.30646 1 5 s 0.81678 3 4 s 0.60807 3 5 s 1.01545 3 3 py 0.60222 3 4 py 0.59204 3 4 pz -0.60969 7 3 s -1.25502 7 4 s -1.53044 1.2 1.94510 -0.60189 1 1 px 0.51982 3 1 px 0.61715 2.2 0.10712 0.07897 1 1 px 0.92765 3 1 px -0.66299 1.3 2.00000 -11.33752 3 1 s 1.00101 2.3 2.00000 -1.10366 1 1 py 0.27148 3 2 s 0.91848 7 1 s 0.31928 3.3 2.00000 -0.75460 1 1 py -0.59139 3 1 py 0.41719 3 1 pz 0.72733 4.3 2.00000 -0.66001 3 4 s 0.31536 3 1 py 0.62493 3 1 pz -0.53533 7 1 s 0.72871 7 3 s -0.44184 1.4 1.44731 -0.33370 3 1 px 0.87779 1.5 2.00000 -15.62946 1 1 s 0.99934 2.5 2.00000 -11.33630 3 1 s 1.00057 3.5 2.00000 -1.26676 1 2 s 0.78483 3 2 s 0.45916 7 3 s -0.28534 4.5 2.00000 -0.72340 3 2 s 0.45707 3 4 s 0.31585 3 1 py 0.54438 7 1 s 0.81156 7 3 s -0.32588 5.5 2.00000 -0.54110 1 2 s -0.37589 1 5 s -0.57836 1 1 pz 0.82066 3 2 s 0.35203 3 5 s 0.70212 1.6 1.90036 -0.46700 1 1 px 0.72071 3 1 px 0.48034 2.6 0.03747 0.35752 1 1 px -0.87105 3 1 px 1.03691 1.7 2.00000 -11.33629 3 1 s 1.00028 2.7 2.00000 -0.93518 1 1 py 0.49364 1 3 py -0.29127 3 2 s 0.73273 3 5 s 0.26905 3 1 pz -0.36446 7 1 s 0.42579 7 3 s -0.52869 3.7 2.00000 -0.59608 1 1 py -0.50457 3 5 s 0.28032 3 1 py 0.71258 7 1 s 0.74548 7 3 s -0.27471 1.8 0.06263 0.10996 3 1 px 1.15172 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 ============================= 0 20 2 20 0 0.93768247 0 22 2 00 0 -0.15746381 0 20 0 20 2 -0.14871276 0 2a b a0 b 0.09427566 0 2b a b0 a 0.09427566 0 2a b b0 a -0.07806089 0 2b a a0 b -0.07806089 0 ba 2 ab 0 -0.07065593 0 ab 2 ba 0 -0.07065593 0 a0 b 2a b 0.06084288 0 b0 a 2b a 0.06084288 0 aa 2 bb 0 0.05419330 0 bb 2 aa 0 0.05419330 0 02 2 20 0 -0.05268410 Energy: -262.84708631 CI Coefficients of symmetry 4 ============================= b 20 a 20 0 0.67120535 a 20 b 20 0 -0.67120535 a 22 b 00 0 0.10081569 b 22 a 00 0 -0.10081569 b aa b 20 0 -0.08470975 a bb a 20 0 -0.08470975 b 2a 0 b0 a -0.05127031 a 2b 0 a0 b -0.05127031 b 20 b aa 0 0.05000617 a 20 a bb 0 0.05000617 Energy: -262.59985987 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1621.51 500 700 610 900 950 970 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 19.78 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 48.21 5.21 42.87 0.01 REAL TIME * 53.88 SEC DISK USED * 5.34 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: 6 Maximum number of spin couplings: 42 Reference space: 70 conf 85 CSFs N elec internal: 32295 conf 84094 CSFs N-1 el internal: 25298 conf 92050 CSFs N-2 el internal: 7973 conf 36454 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 ) Number of active orbitals: 7 ( 1 2 0 1 0 2 0 1 ) Number of external orbitals: 343 ( 58 32 53 27 60 32 54 27 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 2.00 sec, npass= 1 Memory used: 3.51 MW Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.84708631 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.40D-03 Number of N-2 electron functions: 361 Number of N-1 electron functions: 92050 Number of internal configurations: 11645 Number of singly external configurations: 3360182 Number of doubly external configurations: 2693476 Total number of contracted configurations: 6065303 Total number of uncontracted configurations: 286425428 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.17D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97482439 Zeroth-order valence energy: -20.82570716 Zeroth-order total energy: -133.71848718 First-order energy: -129.12859914 Diagonal Coupling coefficients finished. Storage:10142257 words, CPU-Time: 0.16 seconds. Energy denominators for pairs finished in 0 passes. Storage: 826886 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 1.07502649 -0.02250795 -262.86959426 -0.02250795 -0.89198258 0.75D-01 0.17D+00 5.39 2 1 1 1.24377819 -0.94953384 -263.79662015 -0.92702589 0.00465656 0.41D-03 0.47D-03 8.17 3 1 1 1.23589771 -0.94906208 -263.79614840 0.00047175 -0.00111275 0.62D-05 0.31D-05 10.97 4 1 1 1.23635202 -0.94921477 -263.79630108 -0.00015268 0.00007809 0.80D-07 0.50D-07 13.76 5 1 1 1.23632368 -0.94920648 -263.79629279 0.00000829 -0.00001063 0.13D-08 0.69D-09 16.53 6 1 1 1.23632734 -0.94920756 -263.79629388 -0.00000109 0.00000100 0.21D-10 0.12D-10 19.29 7 1 1 1.23632698 -0.94920745 -263.79629377 0.00000011 -0.00000013 0.39D-12 0.20D-12 22.06 8 1 1 1.23632703 -0.94920747 -263.79629378 -0.00000001 0.00000001 0.68D-14 0.36D-14 24.83 Energies without level shift correction: 8 1 1 1.23632703 -0.87830936 -263.72539567 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00572800 0.00273375 Space S -0.17524493 0.07000690 Space P -0.69733643 0.16358638 ===================================== Analysis of CPU times by interactions ===================================== I S P I 8.2% S 17.6% 8.5% P 0.2% 47.9% 1.6% Initialization: 12.0% Other: 4.0% Total CPU: 24.8 seconds ===================================== gnormi= 1.00273375 gnorms= 0.07000690 gnormp= 0.16358638 gnorm= 1.23632703 ecorri= -0.00572800 ecorrs= -0.17524493 ecorrp= -0.69733643 ecorr= -0.94920747 Reference coefficients greater than 0.0500000 ============================================= 2222020222222220220 0.9376825 222202/222\222/022\ 0.1723368 2222022222222200220 -0.1574635 2222020222022220222 -0.1487129 22220/0222\2222/22\ 0.1011952 22220//2222222\\220 0.0938656 22220/\2222222/\220 0.0871184 2222002222222220220 -0.0526842 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 0.00273375 -0.00572800 0.93682673 Singles 0.07000690 -0.17524493 -0.37878178 Pairs 0.16358638 -0.69733643 -1.50725241 Total 1.23632703 -0.87830936 -0.94920747 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.84708631 Nuclear energy 209.08204438 Kinetic energy 263.32333184 One electron energy -769.34493930 Two electron energy 296.46660114 Virial quotient -1.00179613 Correlation energy -0.94920747 !RSPT2 STATE 1.1 Energy -263.796293780788 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> -263.628637268690 Correlation energy -0.96625257 !RSPT3 STATE 1.1 Energy -263.813338880923 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1621.51 500 700 610 900 950 970 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 19.78 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 259.58 211.36 5.21 42.87 0.01 REAL TIME * 267.57 SEC DISK USED * 5.34 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: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 29 conf 51 CSFs N elec internal: 22965 conf 66880 CSFs N-1 el internal: 14708 conf 78298 CSFs N-2 el internal: 3687 conf 32033 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 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 ) Number of active orbitals: 7 ( 1 2 0 1 0 2 0 1 ) Number of external orbitals: 343 ( 58 32 53 27 60 32 54 27 ) 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: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.59985987 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.17D-03 Number of N-2 electron functions: 360 Number of N-1 electron functions: 78298 Number of internal configurations: 10091 Number of singly external configurations: 2714912 Number of doubly external configurations: 2685207 Total number of contracted configurations: 5410210 Total number of uncontracted configurations: 252061992 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.17D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97482439 Zeroth-order valence energy: -24.71862964 Zeroth-order total energy: -137.61140966 First-order energy: -124.98845021 Diagonal Coupling coefficients finished. Storage: 7475311 words, CPU-Time: 0.11 seconds. Energy denominators for pairs finished in 0 passes. Storage: 965261 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 1.07421287 -0.02226386 -262.62212373 -0.02226386 -0.84015123 0.74D-01 0.15D+00 2.15 2 1 1 1.23235689 -0.92659727 -263.52645714 -0.90433341 -0.00129015 0.15D-03 0.23D-03 4.49 3 1 1 1.23790621 -0.92928942 -263.52914929 -0.00269215 -0.00053922 0.24D-05 0.76D-06 6.83 4 1 1 1.23819747 -0.92938261 -263.52924247 -0.00009318 -0.00002002 0.31D-07 0.20D-07 9.16 5 1 1 1.23821474 -0.92938787 -263.52924774 -0.00000526 -0.00000371 0.12D-08 0.31D-09 11.50 6 1 1 1.23821672 -0.92938846 -263.52924832 -0.00000058 -0.00000028 0.27D-10 0.14D-10 13.83 7 1 1 1.23821700 -0.92938854 -263.52924840 -0.00000008 -0.00000004 0.12D-11 0.33D-12 16.16 Energies without level shift correction: 7 1 1 1.23821700 -0.85792344 -263.45778330 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00798753 0.00382005 Space S -0.18049058 0.07527057 Space P -0.66944533 0.15912639 ===================================== Analysis of CPU times by interactions ===================================== I S P I 9.5% S 17.8% 11.9% P 0.2% 52.4% 2.0% Initialization: 2.0% Other: 4.1% Total CPU: 16.2 seconds ===================================== gnormi= 1.00382005 gnorms= 0.07527057 gnormp= 0.15912639 gnorm= 1.23821700 ecorri= -0.00798753 ecorrs= -0.18049058 ecorrp= -0.66944533 ecorr= -0.92938854 Reference coefficients greater than 0.0500000 ============================================= 2222/20222\22220220 0.9492277 2222/22222\22200220 -0.1425747 2222/\/222\22220220 -0.1218334 2222/2\2220222/022\ 0.0993440 2222/20222/222\\220 -0.0866129 2222//\222\22220220 -0.0824213 2222///222\222\\220 0.0740380 2222/02222\22220220 -0.0685636 2222/\02222222/022\ 0.0665127 2222//\222\222/\220 0.0654060 2222/\/222/222\\220 0.0590413 2222/\022202222/22\ 0.0528776 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 0.00382005 -0.00798753 0.91208271 Singles 0.07527057 -0.18049057 -0.39105091 Pairs 0.15912639 -0.66944530 -1.45042034 Total 1.23821700 -0.85792340 -0.92938854 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.59985987 Nuclear energy 209.08204438 Kinetic energy 262.86467974 One electron energy -763.93964809 Two electron energy 291.32835531 Virial quotient -1.00252818 Correlation energy -0.92938854 !RSPT2 STATE 1.4 Energy -263.529248404505 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> -263.366877843483 Correlation energy -0.94973472 !RSPT3 STATE 1.4 Energy -263.549594587258 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1621.51 500 700 610 900 950 970 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 19.78 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 406.60 147.03 211.36 5.21 42.87 0.01 REAL TIME * 416.29 SEC DISK USED * 5.34 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: 6 Maximum number of spin couplings: 42 Reference space: 70 conf 85 CSFs N elec internal: 32295 conf 84094 CSFs N-1 el internal: 25298 conf 92050 CSFs N-2 el internal: 7973 conf 36454 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 ) Number of active orbitals: 7 ( 1 2 0 1 0 2 0 1 ) Number of external orbitals: 343 ( 58 32 53 27 60 32 54 27 ) 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: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.84708631 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.40D-03 Number of N-2 electron functions: 361 Number of N-1 electron functions: 92050 Number of internal configurations: 11645 Number of singly external configurations: 3360182 Number of doubly external configurations: 2693476 Total number of contracted configurations: 6065303 Total number of uncontracted configurations: 286425428 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.17D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97482439 Zeroth-order valence energy: -13.44487716 Zeroth-order total energy: -126.33765718 First-order energy: -136.50942913 Diagonal Coupling coefficients finished. Storage:10142257 words, CPU-Time: 0.17 seconds. Energy denominators for pairs finished in 0 passes. Storage: 826886 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 1.06915588 -0.02074676 -262.86783308 -0.02074676 -0.88551348 0.69D-01 0.17D+00 2.85 2 1 1 1.23797892 -0.94207392 -263.78916024 -0.92132716 0.00422407 0.29D-03 0.43D-03 5.65 3 1 1 1.23022690 -0.94147576 -263.78856208 0.00059816 -0.00100784 0.42D-05 0.23D-05 8.45 4 1 1 1.23064214 -0.94161347 -263.78869979 -0.00013771 0.00006593 0.38D-07 0.34D-07 11.24 5 1 1 1.23061928 -0.94160677 -263.78869309 0.00000670 -0.00000877 0.61D-09 0.38D-09 14.03 6 1 1 1.23062191 -0.94160755 -263.78869386 -0.00000077 0.00000077 0.79D-11 0.65D-11 16.82 7 1 1 1.23062170 -0.94160748 -263.78869379 0.00000007 -0.00000009 0.14D-12 0.95D-13 19.62 Energies without level shift correction: 7 1 1 1.23062170 -0.87242097 -263.71950728 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00556690 0.00255665 Space S -0.17055675 0.06515581 Space P -0.69629732 0.16290923 ===================================== Analysis of CPU times by interactions ===================================== I S P I 10.4% S 19.4% 9.1% P 0.2% 52.3% 1.8% Initialization: 2.3% Other: 4.4% Total CPU: 19.6 seconds ===================================== gnormi= 1.00255665 gnorms= 0.06515581 gnormp= 0.16290923 gnorm= 1.23062170 ecorri= -0.00556690 ecorrs= -0.17055675 ecorrp= -0.69629732 ecorr= -0.94160748 Reference coefficients greater than 0.0500000 ============================================= 2222020222222220220 0.9376825 222202/222\222/022\ 0.1723368 2222022222222200220 -0.1574635 2222020222022220222 -0.1487129 22220/0222\2222/22\ 0.1011952 22220//2222222\\220 0.0938656 22220/\2222222/\220 0.0871184 2222002222222220220 -0.0526842 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 0.00255665 -0.00556690 0.92959074 Singles 0.06515581 -0.17055676 -0.36816519 Pairs 0.16290923 -0.69629732 -1.50303302 Total 1.23062170 -0.87242098 -0.94160748 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.84708631 Nuclear energy 209.08204438 Kinetic energy 263.36707965 One electron energy -769.48273230 Two electron energy 296.61199413 Virial quotient -1.00160086 Correlation energy -0.94160748 !RSPT2 STATE 1.1 Energy -263.788693792975 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> -263.632270115819 Correlation energy -0.96626425 !RSPT3 STATE 1.1 Energy -263.813350564436 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1621.51 500 700 610 900 950 970 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 19.78 500 610 700 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 * 613.23 206.63 147.03 211.36 5.21 42.87 0.01 REAL TIME * 624.80 SEC DISK USED * 5.34 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: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 29 conf 51 CSFs N elec internal: 22965 conf 66880 CSFs N-1 el internal: 14708 conf 78298 CSFs N-2 el internal: 3687 conf 32033 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 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 12 ( 4 0 3 0 3 0 2 0 ) Number of active orbitals: 7 ( 1 2 0 1 0 2 0 1 ) Number of external orbitals: 343 ( 58 32 53 27 60 32 54 27 ) 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: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.59985987 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.17D-03 Number of N-2 electron functions: 360 Number of N-1 electron functions: 78298 Number of internal configurations: 10091 Number of singly external configurations: 2714912 Number of doubly external configurations: 2685207 Total number of contracted configurations: 5410210 Total number of uncontracted configurations: 252061992 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.17D-01 FXMAX= 0.23D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97482439 Zeroth-order valence energy: -17.54604128 Zeroth-order total energy: -130.43882130 First-order energy: -132.16103857 Diagonal Coupling coefficients finished. Storage: 7475311 words, CPU-Time: 0.12 seconds. Energy denominators for pairs finished in 0 passes. Storage: 965261 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 1.06633268 -0.01989980 -262.61975967 -0.01989980 -0.83071083 0.66D-01 0.15D+00 2.16 2 1 1 1.22197024 -0.91373873 -263.51359859 -0.89383892 -0.00116708 0.11D-03 0.20D-03 4.50 3 1 1 1.22732177 -0.91628212 -263.51614199 -0.00254340 -0.00048382 0.12D-05 0.51D-06 6.85 4 1 1 1.22757397 -0.91636205 -263.51622191 -0.00007992 -0.00001653 0.71D-08 0.73D-08 9.20 5 1 1 1.22758500 -0.91636540 -263.51622527 -0.00000335 -0.00000282 0.14D-09 0.60D-10 11.53 6 1 1 1.22758598 -0.91636568 -263.51622555 -0.00000028 -0.00000018 0.15D-11 0.12D-11 13.86 7 1 1 1.22758606 -0.91636571 -263.51622557 -0.00000002 -0.00000002 0.36D-13 0.16D-13 16.18 Energies without level shift correction: 7 1 1 1.22758606 -0.84808989 -263.44794975 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00769793 0.00349690 Space S -0.17361328 0.06721528 Space P -0.66677867 0.15687388 ===================================== Analysis of CPU times by interactions ===================================== I S P I 9.5% S 17.9% 11.9% P 0.1% 52.2% 2.0% Initialization: 2.2% Other: 4.1% Total CPU: 16.2 seconds ===================================== gnormi= 1.00349690 gnorms= 0.06721528 gnormp= 0.15687388 gnorm= 1.22758606 ecorri= -0.00769793 ecorrs= -0.17361328 ecorrp= -0.66677867 ecorr= -0.91636571 Reference coefficients greater than 0.0500000 ============================================= 2222/20222\22220220 0.9492277 2222/22222\22200220 -0.1425747 2222/\/222\22220220 -0.1218334 2222/2\2220222/022\ 0.0993440 2222/20222/222\\220 -0.0866129 2222//\222\22220220 -0.0824213 2222///222\222\\220 0.0740380 2222/02222\22220220 -0.0685636 2222/\02222222/022\ 0.0665127 2222//\222\222/\220 0.0654060 2222/\/222/222\\220 0.0590413 2222/\022202222/22\ 0.0528776 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 0.00349690 -0.00769793 0.89973037 Singles 0.06721528 -0.17361328 -0.37518018 Pairs 0.15687388 -0.66677865 -1.44091589 Total 1.22758606 -0.84808986 -0.91636571 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.59985987 Nuclear energy 209.08204438 Kinetic energy 262.81547635 One electron energy -763.82537644 Two electron energy 291.22710649 Virial quotient -1.00266632 Correlation energy -0.91636571 !RSPT2 STATE 1.4 Energy -263.516225574257 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> -263.371749236255 Correlation energy -0.94756064 !RSPT3 STATE 1.4 Energy -263.547420504201 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1621.51 500 700 610 900 950 970 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 19.78 500 610 700 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 * 760.24 147.01 206.63 147.03 211.36 5.21 42.87 0.01 REAL TIME * 773.50 SEC DISK USED * 5.34 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.547420504201 RS3 RS3 RS3 RS3 MULTI -263.54742050 -263.81335056 -263.54959459 -263.81333888 -262.59985987 ********************************************************************************************************************************** Molpro calculation terminated