Working directory : /state/partition1/1195985/molpro.K55jbv3glP/ Global scratch directory : /state/partition1/1195985/molpro.K55jbv3glP/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195985/molpro.K55jbv3glP/ 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= 0.01 sec ***,pyrazine, CASPT3(10,8)/aug-cc-pVTZ 1Ag and triplet 1B2g calculation memory,2000,m file,2,pyrazine_sa2cas8_avtz_3b2g.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,6,2,4,1,5,2,3,1 closed,5,0,4,0,4,0,3,0 wf,42,1,0 wf,42,6,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,6,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,6,2} 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 * pyrazine, CASPT3(10,8)/aug-cc-pVTZ 1Ag and triplet 1B2g calculation 64 bit serial version DATE: 21-Jan-22 TIME: 18:12:32 ********************************************************************************************************************************** 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_sa2cas8_avtz_3b2g.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) = -262.85133735 -262.65858035 _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 * 0.12 0.01 REAL TIME * 0.18 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: 12.83 SEC, REAL TIME: 15.32 SEC SORT2 READ 294317339. AND WROTE 294533122. INTEGRALS IN 8133 RECORDS. CPU TIME: 4.27 SEC, REAL TIME: 5.30 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 * 42.73 42.61 0.01 REAL TIME * 47.98 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: 16 ( 5 0 4 0 4 0 3 0 ) Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 ) Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 ) State symmetry 1 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 176 (396 determinants, 3136 intermediate states) State symmetry 2 Number of active electrons: 10 Spin symmetry=Triplet Space symmetry=6 Number of states: 1 Number of CSFs: 192 (248 determinants, 1960 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: 1219 ( 9 closed/active, 909 closed/virtual, 0 active/active, 301 active/virtual ) Total number of variables: 1863 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 -262.75495885 -262.75495885 0.00000000 0.00000003 0.00000001 0.00000000 0.18E-07 4.15 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.14E-08) Final energy: -262.75495885 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 1.00057 3.1 2.00000 0.00000 1 2 s 0.65355 3 2 s 0.60163 4.1 2.00000 0.00000 1 2 s -0.45283 3 2 s 0.59035 3 1 py 0.39461 3 1 pz 0.48912 7 1 s 0.34473 5.1 2.00000 0.00000 3 1 py -0.39163 3 1 pz 0.68968 7 1 s -0.66867 7 3 s 0.29757 6.1 1.00000 0.00000 1 2 s -0.38863 1 1 pz 0.79046 3 1 pz -0.38042 1.2 1.00000 0.00000 1 1 px 0.49968 3 1 px 0.63516 2.2 1.00000 0.00000 1 1 px 0.85322 3 1 px -0.57093 1.3 2.00000 0.00000 3 1 s 1.00102 2.3 2.00000 0.00000 1 1 py 0.28952 3 2 s 0.90643 7 1 s 0.32712 3.3 2.00000 0.00000 1 1 py -0.60021 3 1 py 0.42435 3 1 pz 0.70266 4.3 2.00000 0.00000 3 4 s 0.31079 3 1 py 0.59373 3 1 pz -0.55141 7 1 s 0.72974 7 3 s -0.42071 1.4 1.00000 0.00000 3 1 px 0.87465 1.5 2.00000 0.00000 1 1 s 0.99930 2.5 2.00000 0.00000 3 1 s 1.00062 3.5 2.00000 0.00000 1 2 s 0.78719 3 2 s 0.45261 7 3 s -0.29013 4.5 2.00000 0.00000 1 2 s -0.25195 3 2 s 0.45403 3 4 s 0.31919 3 1 py 0.52189 7 1 s 0.81806 7 3 s -0.33755 5.5 1.00000 0.00000 1 2 s -0.37319 1 5 s -0.58036 1 1 pz 0.82911 3 2 s 0.32566 3 4 s -0.26822 3 5 s 0.69444 1.6 1.00000 0.00000 1 1 px 0.74750 3 1 px 0.44541 2.6 1.00000 0.00000 1 1 px -0.77985 3 1 px 1.03047 1.7 2.00000 0.00000 3 1 s 1.00035 2.7 2.00000 0.00000 1 1 py 0.50612 1 3 py -0.30118 3 2 s 0.71428 3 5 s 0.28029 3 1 pz -0.35981 7 1 s 0.42076 7 3 s -0.55160 3.7 2.00000 0.00000 1 1 py -0.50728 3 5 s 0.29651 3 1 py 0.68869 7 1 s 0.75338 7 3 s -0.27601 1.8 1.00000 0.00000 3 1 px 1.16905 CI Coefficients of symmetry 1 ============================= 2 20 2 2 20 0 0.93425327 2 22 2 2 00 0 -0.16292796 2 20 0 2 20 2 -0.14608595 2 2b a 2 b0 a 0.09435590 2 2a b 2 a0 b 0.09435590 2 2b a 2 a0 b -0.07930082 2 2a b 2 b0 a -0.07930082 2 ab 2 2 ba 0 -0.07015197 2 ba 2 2 ab 0 -0.07015197 2 a0 b 2 2a b 0.06079456 2 b0 a 2 2b a 0.06079456 2 bb 2 2 aa 0 0.05234697 2 aa 2 2 bb 0 0.05234697 Energy: -262.85133735 CI Coefficients of symmetry 6 ============================= 2 2a 2 a 20 0 0.86469139 a 22 2 2 a0 0 0.27472048 a 20 2 2 2a 0 0.25264102 a 2a b 2 20 a 0.12196123 2 2a 0 a 20 2 -0.11750944 a 2b a 2 20 a -0.11054759 2 22 a a b0 a 0.07626001 2 20 a a 2a b -0.06601124 a 22 2 2 0a 0 -0.06234107 2 a2 2 a ba 0 0.05854901 2 20 a a 2b a 0.05749114 2 22 a a a0 b -0.05716084 a 20 0 2 2a 2 -0.05590072 a ab 2 2 2a 0 0.05485238 2 aa b a 2a b -0.05289455 2 ba a a 2b a -0.05283184 Energy: -262.65858035 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.851337354686 Nuclear energy 209.08204438 Kinetic energy 262.60209683 One electron energy -769.27918659 Two electron energy 297.34580486 Virial ratio 2.00094912 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.6 ===================== !MCSCF STATE 1.6 Energy -262.658580352783 Nuclear energy 209.08204438 Kinetic energy 262.73185954 One electron energy -769.22972457 Two electron energy 297.48909984 Virial ratio 1.99972109 !MCSCF STATE 1.6 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 -15.59065 1 1 s 0.99873 2.1 2.00000 -11.26775 3 1 s 1.00057 3.1 2.00000 -1.30379 1 2 s 0.65355 3 2 s 0.60163 4.1 2.00000 -0.88598 1 2 s -0.45283 3 2 s 0.59035 3 1 py 0.39461 3 1 pz 0.48912 7 1 s 0.34473 5.1 2.00000 -0.68576 3 1 py -0.39163 3 1 pz 0.68968 7 1 s -0.66867 7 3 s 0.29757 6.1 1.90208 -0.41500 1 2 s -0.38863 1 1 pz 0.79046 3 1 pz -0.38042 1.2 1.95893 -0.56994 1 1 px 0.53121 3 1 px 0.61338 2.2 0.57295 0.01242 1 1 px 0.83395 3 1 px -0.59427 1.3 2.00000 -11.26779 3 1 s 1.00102 2.3 2.00000 -1.04418 1 1 py 0.28952 3 2 s 0.90643 7 1 s 0.32712 3.3 2.00000 -0.69925 1 1 py -0.60021 3 1 py 0.42435 3 1 pz 0.70266 4.3 2.00000 -0.60141 3 4 s 0.31079 3 1 py 0.59373 3 1 pz -0.55141 7 1 s 0.72974 7 3 s -0.42071 1.4 1.89735 -0.34912 3 1 px 0.87465 1.5 2.00000 -15.59065 1 1 s 0.99930 2.5 2.00000 -11.26653 3 1 s 1.00062 3.5 2.00000 -1.21705 1 2 s 0.78719 3 2 s 0.45261 7 3 s -0.29013 4.5 2.00000 -0.66930 1 2 s -0.25195 3 2 s 0.45403 3 4 s 0.31919 3 1 py 0.52189 7 1 s 0.81806 7 3 s -0.33755 5.5 1.59405 -0.43434 1 2 s -0.37319 1 5 s -0.58036 1 1 pz 0.82911 3 2 s 0.32566 3 4 s -0.26822 3 5 s 0.69444 1.6 1.88456 -0.43711 1 1 px 0.74951 3 1 px 0.44274 2.6 0.08494 0.35385 1 1 px -0.77791 3 1 px 1.03162 1.7 2.00000 -11.26653 3 1 s 1.00035 2.7 2.00000 -0.88536 1 1 py 0.50612 1 3 py -0.30118 3 2 s 0.71428 3 5 s 0.28029 3 1 pz -0.35981 7 1 s 0.42076 7 3 s -0.55160 3.7 2.00000 -0.54502 1 1 py -0.50728 3 5 s 0.29651 3 1 py 0.68869 7 1 s 0.75338 7 3 s -0.27601 1.8 0.10514 0.15272 3 1 px 1.16905 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 ============================= 2 20 2 2 20 0 0.93231782 2 22 2 2 00 0 -0.16292796 2 20 0 2 20 2 -0.14619252 2 2a b 2 a0 b 0.09396682 2 2b a 2 b0 a 0.09396682 2 2a b 2 b0 a -0.07926830 2 2b a 2 a0 b -0.07926830 2 ba 2 2 ab 0 -0.06817124 2 ab 2 2 ba 0 -0.06817124 2 a0 b 2 2a b 0.06084641 2 b0 a 2 2b a 0.06084641 2 aa 2 2 bb 0 0.05234697 2 bb 2 2 aa 0 0.05234697 Energy: -262.85133735 CI Coefficients of symmetry 6 ============================= 2 2a 2 a 20 0 0.86329364 a 22 2 2 a0 0 0.27488121 a 20 2 2 2a 0 0.25443457 a 2a b 2 20 a 0.12219526 2 2a 0 a 20 2 -0.11759110 a 2b a 2 20 a -0.11027076 2 22 a a b0 a 0.07629379 2 20 a a 2a b -0.06750441 a 22 2 2 0a 0 -0.06162851 2 a2 2 a ba 0 0.06023656 2 20 a a 2b a 0.05939116 2 a2 2 a 20 0 0.05770931 2 22 a a a0 b -0.05718850 a 20 0 2 2a 2 -0.05682937 2 aa b a 2a b -0.05289476 2 ba a a 2b a -0.05054030 Energy: -262.65858035 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1616.38 500 700 610 900 950 970 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 * 50.49 7.74 42.61 0.01 REAL TIME * 56.28 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: 128 conf 176 CSFs N elec internal: 20454 conf 46746 CSFs N-1 el internal: 30196 conf 117332 CSFs N-2 el internal: 14571 conf 82886 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: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 ) Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 ) Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 1.94 sec, npass= 1 Memory used: 3.17 MW Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.85133735 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.24D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 117332 Number of internal configurations: 6126 Number of singly external configurations: 4625344 Number of doubly external configurations: 2426130 Total number of contracted configurations: 7057600 Total number of uncontracted configurations: 639155236 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.98D-01 FXMAX= 0.93D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97386755 Zeroth-order valence energy: -21.57984835 Zeroth-order total energy: -134.47167153 First-order energy: -128.37966583 Diagonal Coupling coefficients finished. Storage: 7417671 words, CPU-Time: 0.18 seconds. Energy denominators for pairs finished in 0 passes. Storage: 679159 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 1.06607491 -0.01982247 -262.87115983 -0.01982247 -0.87219420 0.66D-01 0.17D+00 4.03 2 1 1 1.23481275 -0.94344221 -263.79477956 -0.92361974 0.00107482 0.16D-03 0.16D-03 7.09 3 1 1 1.23459646 -0.94418609 -263.79552345 -0.00074389 -0.00064536 0.23D-05 0.35D-06 10.16 4 1 1 1.23467452 -0.94421474 -263.79555210 -0.00002865 0.00000800 0.25D-07 0.74D-08 13.24 5 1 1 1.23467405 -0.94421466 -263.79555202 0.00000008 -0.00000437 0.55D-09 0.63D-10 16.30 Energies without level shift correction: 5 1 1 1.23467405 -0.87381245 -263.72514980 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00406696 0.00181958 Space S -0.16459156 0.06531467 Space P -0.70515392 0.16753981 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.7% S 14.7% 9.5% P 0.4% 48.8% 1.2% Initialization: 17.9% Other: 2.8% Total CPU: 16.3 seconds ===================================== gnormi= 1.00181958 gnorms= 0.06531467 gnormp= 0.16753981 gnorm= 1.23467405 ecorri= -0.00406696 ecorrs= -0.16459156 ecorrp= -0.70515392 ecorr= -0.94421466 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9323178 22222/222\222/022\ 0.1732357 222222222222200220 -0.1629274 222220222022220222 -0.1461934 2222/0222\2222/22\ 0.1022569 2222//2222222\\220 0.0906680 2222/\2222222/\220 0.0839955 2222202222222/\220 0.0629712 2222/\222222220220 -0.0585962 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 0.00181958 -0.00406695 0.93542554 Singles 0.06531467 -0.16459166 -0.35570519 Pairs 0.16753981 -0.70515396 -1.52393501 Total 1.23467405 -0.87381256 -0.94421466 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.85133735 Nuclear energy 209.08204438 Kinetic energy 263.15247385 One electron energy -768.85405680 Two electron energy 295.97646041 Virial quotient -1.00244375 Correlation energy -0.94421466 !RSPT2 STATE 1.1 Energy -263.795552015296 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> -263.630852550923 Correlation energy -0.96244762 !RSPT3 STATE 1.1 Energy -263.813784973683 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1616.38 500 700 610 900 950 970 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 * 210.51 160.02 7.74 42.61 0.01 REAL TIME * 218.39 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: 6 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 96 conf 192 CSFs N elec internal: 20073 conf 72657 CSFs N-1 el internal: 27316 conf 205466 CSFs N-2 el internal: 11528 conf 158081 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: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 ) Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 ) Number of external orbitals: 344 ( 59 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.65858035 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.18D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 205466 Number of internal configurations: 9027 Number of singly external configurations: 8014678 Number of doubly external configurations: 2426130 Total number of contracted configurations: 10449835 Total number of uncontracted configurations: 1220502656 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.92D-01 FXMAX= 0.93D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97386755 Zeroth-order valence energy: -20.76478343 Zeroth-order total energy: -133.65660660 First-order energy: -129.00197375 Diagonal Coupling coefficients finished. Storage: 7444347 words, CPU-Time: 0.21 seconds. Energy denominators for pairs finished in 0 passes. Storage: 749534 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 1.08113997 -0.02434199 -262.68292234 -0.02434199 -0.88985249 0.81D-01 0.17D+00 1.98 2 1 1 1.25230473 -0.96493419 -263.62351454 -0.94059220 0.00199218 0.30D-03 0.15D-03 7.36 3 1 1 1.25210900 -0.96577799 -263.62435834 -0.00084380 -0.00075849 0.75D-05 0.40D-06 12.72 4 1 1 1.25216846 -0.96580452 -263.62438487 -0.00002653 0.00002302 0.21D-06 0.12D-07 18.07 5 1 1 1.25217933 -0.96580798 -263.62438834 -0.00000346 -0.00000840 0.17D-07 0.18D-09 23.43 6 1 1 1.25217891 -0.96580786 -263.62438822 0.00000012 0.00000059 0.85D-09 0.16D-10 28.76 7 1 1 1.25217944 -0.96580803 -263.62438838 -0.00000016 -0.00000022 0.10D-09 0.57D-12 34.11 Energies without level shift correction: 7 1 1 1.25217944 -0.89015419 -263.54873454 Energy contributions for state 1.6: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00372230 0.00206228 Space S -0.17892945 0.07946173 Space P -0.70750244 0.17065544 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.0% S 14.2% 18.8% P 0.2% 59.0% 0.9% Initialization: 1.3% Other: 2.6% Total CPU: 34.1 seconds ===================================== gnormi= 1.00206228 gnorms= 0.07946173 gnormp= 0.17065544 gnorm= 1.25217944 ecorri= -0.00372230 ecorrs= -0.17892945 ecorrp= -0.70750244 ecorr= -0.96580803 Reference coefficients greater than 0.0500000 ============================================= 22222/222222/20220 0.8632937 222/222222222/0220 0.2748815 222/2022222222/220 0.2544342 222/2/222\2222022/ 0.1498329 22222/222022/20222 -0.1175910 222220222/22/2/22\ -0.0779476 2222//222\22/2/22\ -0.0717925 222222222/22/\022/ 0.0700926 222/2\222/2222022/ -0.0692379 222222222/22//022\ -0.0660358 2222/2222222/\/220 0.0635447 222/2222222220/220 -0.0616286 2222/2222222/20220 0.0577095 222///22222222\220 -0.0568572 222/2022202222/222 -0.0568289 22222/222222/\/220 0.0517147 RESULTS FOR STATE 1.6 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00206228 -0.00372230 0.95773073 Singles 0.07946173 -0.17892947 -0.38827319 Pairs 0.17065544 -0.70750244 -1.53526556 Total 1.25217944 -0.89015421 -0.96580803 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.65858035 Nuclear energy 209.08204438 Kinetic energy 263.30884506 One electron energy -768.71949148 Two electron energy 296.01305872 Virial quotient -1.00119838 Correlation energy -0.96580803 !RSPT2 STATE 1.6 Energy -263.624388377809 Properties without orbital relaxation: !RSPT2 STATE 1.6 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.6|H|1.6> -263.431201096220 Correlation energy -0.96745982 !RSPT3 STATE 1.6 Energy -263.626040171712 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1616.38 500 700 610 900 950 970 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 * 463.05 252.54 160.02 7.74 42.61 0.01 REAL TIME * 474.61 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: 128 conf 176 CSFs N elec internal: 20454 conf 46746 CSFs N-1 el internal: 30196 conf 117332 CSFs N-2 el internal: 14571 conf 82886 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: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 ) Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 ) Number of external orbitals: 344 ( 59 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 -262.85133735 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.24D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 117332 Number of internal configurations: 6126 Number of singly external configurations: 4625344 Number of doubly external configurations: 2426130 Total number of contracted configurations: 7057600 Total number of uncontracted configurations: 639155236 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.98D-01 FXMAX= 0.93D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97386755 Zeroth-order valence energy: -14.20539361 Zeroth-order total energy: -127.09721679 First-order energy: -135.75412057 Diagonal Coupling coefficients finished. Storage: 7417671 words, CPU-Time: 0.18 seconds. Energy denominators for pairs finished in 0 passes. Storage: 679159 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 1.06203778 -0.01861133 -262.86994869 -0.01861133 -0.86667027 0.62D-01 0.17D+00 1.54 2 1 1 1.22993995 -0.93659842 -263.78793577 -0.91798708 0.00095697 0.13D-03 0.15D-03 4.60 3 1 1 1.22971519 -0.93727753 -263.78861488 -0.00067911 -0.00059401 0.17D-05 0.29D-06 7.68 4 1 1 1.22978774 -0.93730368 -263.78864104 -0.00002615 0.00000580 0.13D-07 0.56D-08 10.77 5 1 1 1.22978723 -0.93730357 -263.78864092 0.00000011 -0.00000368 0.23D-09 0.39D-10 13.84 6 1 1 1.22978762 -0.93730368 -263.78864104 -0.00000011 0.00000005 0.36D-11 0.77D-12 16.92 Energies without level shift correction: 6 1 1 1.22978762 -0.86836740 -263.71970475 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00396190 0.00171465 Space S -0.16062099 0.06146350 Space P -0.70378451 0.16660947 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.6% S 17.4% 11.5% P 0.4% 59.0% 1.5% Initialization: 2.4% Other: 3.3% Total CPU: 16.9 seconds ===================================== gnormi= 1.00171465 gnorms= 0.06146350 gnormp= 0.16660947 gnorm= 1.22978762 ecorri= -0.00396190 ecorrs= -0.16062099 ecorrp= -0.70378451 ecorr= -0.93730368 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9323178 22222/222\222/022\ 0.1732357 222222222222200220 -0.1629274 222220222022220222 -0.1461934 2222/0222\2222/22\ 0.1022569 2222//2222222\\220 0.0906680 2222/\2222222/\220 0.0839955 2222202222222/\220 0.0629712 2222/\222222220220 -0.0585962 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 0.00171465 -0.00396190 0.92875080 Singles 0.06146350 -0.16062097 -0.34674409 Pairs 0.16660947 -0.70378449 -1.51931039 Total 1.22978762 -0.86836735 -0.93730368 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.85133735 Nuclear energy 209.08204438 Kinetic energy 263.15269037 One electron energy -768.85713556 Two electron energy 295.98645015 Virial quotient -1.00241666 Correlation energy -0.93730368 !RSPT2 STATE 1.1 Energy -263.788641036601 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> -263.633799648755 Correlation energy -0.96226241 !RSPT3 STATE 1.1 Energy -263.813599768518 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1616.38 500 700 610 900 950 970 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 * 624.23 161.18 252.54 160.02 7.74 42.61 0.01 REAL TIME * 637.85 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: 6 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 96 conf 192 CSFs N elec internal: 20073 conf 72657 CSFs N-1 el internal: 27316 conf 205466 CSFs N-2 el internal: 11528 conf 158081 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: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 ) Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 ) Number of external orbitals: 344 ( 59 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: 8 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.65858035 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.18D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 205466 Number of internal configurations: 9027 Number of singly external configurations: 8014678 Number of doubly external configurations: 2426130 Total number of contracted configurations: 10449835 Total number of uncontracted configurations: 1220502656 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.92D-01 FXMAX= 0.93D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97386755 Zeroth-order valence energy: -13.67156366 Zeroth-order total energy: -126.56338683 First-order energy: -136.09519352 Diagonal Coupling coefficients finished. Storage: 7444347 words, CPU-Time: 0.21 seconds. Energy denominators for pairs finished in 0 passes. Storage: 749534 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 1.06804712 -0.02041414 -262.67899449 -0.02041414 -0.87357707 0.68D-01 0.17D+00 2.00 2 1 1 1.23635723 -0.94411003 -263.60269038 -0.92369589 0.00161573 0.18D-03 0.12D-03 7.36 3 1 1 1.23589055 -0.94469997 -263.60328033 -0.00058995 -0.00059741 0.24D-05 0.27D-06 12.75 4 1 1 1.23595526 -0.94472428 -263.60330463 -0.00002430 0.00001244 0.31D-07 0.55D-08 18.13 5 1 1 1.23595688 -0.94472482 -263.60330517 -0.00000055 -0.00000440 0.85D-09 0.42D-10 23.48 6 1 1 1.23595712 -0.94472489 -263.60330525 -0.00000007 0.00000017 0.25D-10 0.11D-11 28.85 Energies without level shift correction: 6 1 1 1.23595712 -0.87393776 -263.53251811 Energy contributions for state 1.6: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00341217 0.00166179 Space S -0.16808314 0.06687300 Space P -0.70244244 0.16742233 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.6% S 14.4% 18.6% P 0.2% 58.2% 0.9% Initialization: 1.6% Other: 2.6% Total CPU: 28.9 seconds ===================================== gnormi= 1.00166179 gnorms= 0.06687300 gnormp= 0.16742233 gnorm= 1.23595712 ecorri= -0.00341217 ecorrs= -0.16808314 ecorrp= -0.70244244 ecorr= -0.94472489 Reference coefficients greater than 0.0500000 ============================================= 22222/222222/20220 0.8632937 222/222222222/0220 0.2748815 222/2022222222/220 0.2544342 222/2/222\2222022/ 0.1498329 22222/222022/20222 -0.1175910 222220222/22/2/22\ -0.0779476 2222//222\22/2/22\ -0.0717925 222222222/22/\022/ 0.0700926 222/2\222/2222022/ -0.0692379 222222222/22//022\ -0.0660358 2222/2222222/\/220 0.0635447 222/2222222220/220 -0.0616286 2222/2222222/20220 0.0577095 222///22222222\220 -0.0568572 222/2022202222/222 -0.0568289 22222/222222/\/220 0.0517147 RESULTS FOR STATE 1.6 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00166179 -0.00341217 0.93734773 Singles 0.06687300 -0.16808309 -0.36339500 Pairs 0.16742233 -0.70244243 -1.51867762 Total 1.23595712 -0.87393769 -0.94472489 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.65858035 Nuclear energy 209.08204438 Kinetic energy 263.30354144 One electron energy -768.75169675 Two electron energy 296.06634713 Virial quotient -1.00113847 Correlation energy -0.94472489 !RSPT2 STATE 1.6 Energy -263.603305246064 Properties without orbital relaxation: !RSPT2 STATE 1.6 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.6|H|1.6> -263.440313264395 Correlation energy -0.96618834 !RSPT3 STATE 1.6 Energy -263.624768691943 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1616.38 500 700 610 900 950 970 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 * 871.91 247.68 161.18 252.54 160.02 7.74 42.61 0.01 REAL TIME * 888.78 SEC DISK USED * 5.34 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.624768691943 RS3 RS3 RS3 RS3 MULTI -263.62476869 -263.81359977 -263.62604017 -263.81378497 -262.65858035 ********************************************************************************************************************************** Molpro calculation terminated