Working directory : /state/partition2/1195984/molpro.eFnPRrL3si/ Global scratch directory : /state/partition2/1195984/molpro.eFnPRrL3si/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1195984/molpro.eFnPRrL3si/ id : irsamc Nodes nprocs compute-14-3.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 ***,pyrazine, CASPT3(10,8)/aug-cc-pVTZ 1Ag and triplet 1Au calculation memory,2000,m file,2,pyrazine_sa2cas8_avtz_3au.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,42,8,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,8,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,8,2} Commands initialized (810), CPU time= 0.00 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 1Au calculation 64 bit serial version DATE: 21-Jan-22 TIME: 18:05:14 ********************************************************************************************************************************** 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_3au.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) = -262.84935131 -262.63453890 _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 0.02 REAL TIME * 0.27 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: 13.18 SEC, REAL TIME: 16.12 SEC SORT2 READ 294317339. AND WROTE 294533122. INTEGRALS IN 8133 RECORDS. CPU TIME: 4.57 SEC, REAL TIME: 5.74 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 * 44.99 44.86 0.02 REAL TIME * 163.50 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=8 Number of states: 1 Number of CSFs: 192 (252 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: 1867 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 6 6 0 -262.74194511 -262.74194511 0.00000000 0.00000005 0.00000000 0.00000000 0.14E-06 5.09 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.79E-10) Final energy: -262.74194511 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.99882 2.1 2.00000 0.00000 3 1 s 1.00056 3.1 2.00000 0.00000 1 2 s 0.66108 3 2 s 0.59953 4.1 2.00000 0.00000 1 2 s -0.50917 3 2 s 0.59506 3 1 py 0.33784 3 1 pz 0.48044 7 1 s 0.32505 5.1 2.00000 0.00000 1 1 pz 0.27161 3 1 py -0.46006 3 1 pz 0.53974 7 1 s -0.63276 7 3 s 0.28688 6.1 1.00000 0.00000 1 2 s -0.28958 1 1 pz 0.77145 3 1 pz -0.57460 7 1 s 0.33338 1.2 1.00000 0.00000 1 1 px 0.53321 3 1 px 0.61428 2.2 1.00000 0.00000 1 1 px 0.89856 3 1 px -0.67783 1.3 2.00000 0.00000 3 1 s 1.00102 2.3 2.00000 0.00000 1 1 py 0.29332 3 2 s 0.90504 7 1 s 0.32597 3.3 2.00000 0.00000 1 1 py -0.61315 3 1 py 0.43913 3 1 pz 0.67780 4.3 2.00000 0.00000 3 4 s 0.31393 3 1 py 0.58066 3 1 pz -0.57183 7 1 s 0.72681 7 3 s -0.41203 1.4 1.00000 0.00000 3 1 px 0.87189 1.5 2.00000 0.00000 1 1 s 0.99938 2.5 2.00000 0.00000 3 1 s 1.00058 3.5 2.00000 0.00000 1 2 s 0.78498 3 2 s 0.45776 7 3 s -0.28124 4.5 2.00000 0.00000 3 2 s 0.44303 3 4 s 0.33764 3 1 py 0.53001 7 1 s 0.81493 7 3 s -0.32179 5.5 1.00000 0.00000 1 2 s -0.39112 1 5 s -0.58246 1 1 pz 0.81423 3 2 s 0.34140 3 5 s 0.68497 1.6 1.00000 0.00000 1 1 px 0.74144 3 1 px 0.46107 2.6 1.00000 0.00000 1 1 px -0.76568 3 1 px 1.08022 1.7 2.00000 0.00000 3 1 s 1.00030 2.7 2.00000 0.00000 1 1 py 0.51393 1 3 py -0.29674 3 2 s 0.71278 3 5 s 0.27829 3 1 pz -0.35337 7 1 s 0.41654 7 3 s -0.54216 3.7 2.00000 0.00000 1 1 py -0.50991 3 5 s 0.29548 3 1 py 0.68621 7 1 s 0.75503 7 3 s -0.27001 1.8 1.00000 0.00000 3 1 px 1.00913 CI Coefficients of symmetry 1 ============================= 2 20 2 2 20 0 0.93268920 2 22 2 2 00 0 -0.16016005 2 20 0 2 20 2 -0.14892864 2 2b a 2 b0 a 0.09482096 2 2a b 2 a0 b 0.09482096 2 2b a 2 a0 b -0.07958832 2 2a b 2 b0 a -0.07958832 2 ab 2 2 ba 0 -0.06873537 2 ba 2 2 ab 0 -0.06873537 2 a0 b 2 2a b 0.06143132 2 b0 a 2 2b a 0.06143132 2 bb 2 2 aa 0 0.05299061 2 aa 2 2 bb 0 0.05299061 Energy: -262.84935131 CI Coefficients of symmetry 8 ============================= a 20 2 2 20 a 0.89727248 2 2a 2 a b0 a -0.18615095 a 2b a 2 2a 0 -0.13601031 2 20 a a 20 2 0.12890663 2 2b 2 a a0 a 0.12195724 2 22 a a 20 0 -0.10901926 a 22 2 2 00 a -0.08989857 a aa 2 2 20 b -0.08538547 a 22 0 2 20 a -0.08207503 a ab 2 2 20 a 0.07698741 a 2a a 2 2b 0 0.07489511 a 20 2 2 aa b 0.07372658 a 02 2 2 20 a -0.06346530 a 2a b 2 2a 0 0.05993886 a 20 2 2 ab a -0.05886235 a 20 0 2 22 a -0.05836950 a 2a b 2 a0 2 -0.05489639 a ba 2 2 ab a -0.05054105 Energy: -262.63453890 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.849351308898 Nuclear energy 209.08204438 Kinetic energy 262.69130584 One electron energy -769.38255494 Two electron energy 297.45115926 Virial ratio 2.00060164 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.8 ===================== !MCSCF STATE 1.8 Energy -262.634538902946 Nuclear energy 209.08204438 Kinetic energy 262.51129361 One electron energy -768.91337133 Two electron energy 297.19678805 Virial ratio 2.00046949 !MCSCF STATE 1.8 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 -15.60934 1 1 s 0.99882 2.1 2.00000 -11.26506 3 1 s 1.00056 3.1 2.00000 -1.30732 1 2 s 0.66108 3 2 s 0.59953 4.1 2.00000 -0.89483 1 2 s -0.50917 3 2 s 0.59506 3 1 py 0.33784 3 1 pz 0.48044 7 1 s 0.32505 5.1 2.00000 -0.71660 1 1 pz 0.27161 3 1 py -0.46006 3 1 pz 0.53974 7 1 s -0.63276 7 3 s 0.28688 6.1 1.54697 -0.35427 1 2 s -0.28958 1 1 pz 0.77145 3 1 pz -0.57460 7 1 s 0.33338 1.2 1.95176 -0.57022 1 1 px 0.53558 3 1 px 0.61249 2.2 0.15863 0.09079 1 1 px 0.89715 3 1 px -0.67945 1.3 2.00000 -11.26510 3 1 s 1.00102 2.3 2.00000 -1.04645 1 1 py 0.29332 3 2 s 0.90504 7 1 s 0.32597 3.3 2.00000 -0.69943 1 1 py -0.61315 3 1 py 0.43913 3 1 pz 0.67780 4.3 2.00000 -0.59974 3 4 s 0.31393 3 1 py 0.58066 3 1 pz -0.57183 7 1 s 0.72681 7 3 s -0.41203 1.4 1.89920 -0.34908 3 1 px 0.87189 1.5 2.00000 -15.60936 1 1 s 0.99938 2.5 2.00000 -11.26391 3 1 s 1.00058 3.5 2.00000 -1.22130 1 2 s 0.78498 3 2 s 0.45776 7 3 s -0.28124 4.5 2.00000 -0.66937 3 2 s 0.44303 3 4 s 0.33764 3 1 py 0.53001 7 1 s 0.81493 7 3 s -0.32179 5.5 1.94922 -0.48035 1 2 s -0.39112 1 5 s -0.58246 1 1 pz 0.81423 3 2 s 0.34140 3 5 s 0.68497 1.6 1.89090 -0.43907 1 1 px 0.73637 3 1 px 0.46818 2.6 0.06163 0.35827 1 1 px -0.77056 3 1 px 1.07716 1.7 2.00000 -11.26393 3 1 s 1.00030 2.7 2.00000 -0.88731 1 1 py 0.51393 1 3 py -0.29674 3 2 s 0.71278 3 5 s 0.27829 3 1 pz -0.35337 7 1 s 0.41654 7 3 s -0.54216 3.7 2.00000 -0.54679 1 1 py -0.50991 3 5 s 0.29548 3 1 py 0.68621 7 1 s 0.75503 7 3 s -0.27001 1.8 0.54170 0.05999 3 1 px 1.00913 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 0.93283929 2 22 2 2 00 0 -0.16016005 2 20 0 2 20 2 -0.14909516 2 2b a 2 b0 a 0.09476107 2 2a b 2 a0 b 0.09476107 2 2a b 2 b0 a -0.07960474 2 2b a 2 a0 b -0.07960474 2 ab 2 2 ba 0 -0.06893225 2 ba 2 2 ab 0 -0.06893225 2 b0 a 2 2b a 0.06147138 2 a0 b 2 2a b 0.06147138 2 bb 2 2 aa 0 0.05299061 2 aa 2 2 bb 0 0.05299061 Energy: -262.84935131 CI Coefficients of symmetry 8 ============================= a 20 2 2 20 a 0.89699196 2 2a 2 a b0 a -0.18619888 a 2b a 2 2a 0 -0.13582417 2 20 a a 20 2 0.12910545 2 2b 2 a a0 a 0.12206554 2 22 a a 20 0 -0.10930244 a 22 2 2 00 a -0.08989857 a aa 2 2 20 b -0.08533250 a 22 0 2 20 a -0.08212327 a 2a a 2 2b 0 0.07484190 a ab 2 2 20 a 0.07482681 a 20 2 2 aa b 0.07375308 a 20 2 2 ab a -0.06486969 a 02 2 2 20 a -0.06359338 a 2a b 2 2a 0 0.05980289 a 20 0 2 22 a -0.05837583 a 2a b 2 a0 2 -0.05490939 a ba 2 2 ab a -0.05067919 Energy: -262.63453890 ********************************************************************************************************************************** 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 * 53.77 8.78 44.86 0.02 REAL TIME * 172.88 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: 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: 2.02 sec, npass= 1 Memory used: 3.17 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.84935131 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.20D-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= 0.31D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97407209 Zeroth-order valence energy: -21.52201970 Zeroth-order total energy: -134.41404741 First-order energy: -128.43530389 Diagonal Coupling coefficients finished. Storage: 7417671 words, CPU-Time: 0.22 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 1.06729813 -0.02018944 -262.86954075 -0.02018944 -0.87574832 0.67D-01 0.17D+00 4.31 2 1 1 1.23629450 -0.94581933 -263.79517064 -0.92562989 0.00170039 0.16D-03 0.18D-03 7.53 3 1 1 1.23547663 -0.94640018 -263.79575149 -0.00058086 -0.00061446 0.21D-05 0.37D-06 10.76 4 1 1 1.23557609 -0.94643484 -263.79578615 -0.00003466 0.00001500 0.11D-07 0.89D-08 13.96 5 1 1 1.23557419 -0.94643428 -263.79578559 0.00000056 -0.00000377 0.19D-09 0.36D-10 17.16 6 1 1 1.23557471 -0.94643444 -263.79578574 -0.00000015 0.00000014 0.16D-11 0.96D-12 20.36 Energies without level shift correction: 6 1 1 1.23557471 -0.87576202 -263.72511333 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00430242 0.00192826 Space S -0.16547056 0.06583612 Space P -0.70598904 0.16781033 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.5% S 15.0% 10.4% P 0.3% 50.7% 1.3% Initialization: 14.9% Other: 2.9% Total CPU: 20.4 seconds ===================================== gnormi= 1.00192826 gnorms= 0.06583612 gnormp= 0.16781033 gnorm= 1.23557471 ecorri= -0.00430242 ecorrs= -0.16547056 ecorrp= -0.70598904 ecorr= -0.94643444 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9328393 22222/222\222/022\ 0.1743659 222222222222200220 -0.1601596 222220222022220222 -0.1490958 2222/0222\2222/22\ 0.1027864 2222//2222222\\220 0.0917828 2222/\2222222/\220 0.0848738 2222/\222222220220 -0.0677783 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 0.00192826 -0.00430242 0.93713516 Singles 0.06583612 -0.16547054 -0.35764745 Pairs 0.16781033 -0.70598902 -1.52592215 Total 1.23557471 -0.87576199 -0.94643444 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.84935131 Nuclear energy 209.08204438 Kinetic energy 263.17859607 One electron energy -768.88258393 Two electron energy 296.00475381 Virial quotient -1.00234514 Correlation energy -0.94643444 !RSPT2 STATE 1.1 Energy -263.795785744066 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> -263.629588677270 Correlation energy -0.96404152 !RSPT3 STATE 1.1 Energy -263.813392832736 ********************************************************************************************************************************** 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 * 229.70 175.93 8.78 44.86 0.02 REAL TIME * 351.56 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: 8 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 80 conf 192 CSFs N elec internal: 19938 conf 72522 CSFs N-1 el internal: 25052 conf 202592 CSFs N-2 el internal: 9874 conf 157489 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.63453890 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.38D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 202592 Number of internal configurations: 9027 Number of singly external configurations: 7954942 Number of doubly external configurations: 2426130 Total number of contracted configurations: 10390099 Total number of uncontracted configurations: 1215703746 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.40D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97407209 Zeroth-order valence energy: -20.98648009 Zeroth-order total energy: -133.87850780 First-order energy: -128.75603110 Diagonal Coupling coefficients finished. Storage: 7170908 words, CPU-Time: 0.25 seconds. Energy denominators for pairs finished in 0 passes. Storage: 735088 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 1.09708656 -0.02912597 -262.66366487 -0.02912597 -0.91593409 0.97D-01 0.17D+00 2.26 2 1 1 1.27462261 -1.00537919 -263.63991809 -0.97625322 0.00163278 0.32D-03 0.17D-03 7.73 3 1 1 1.27462780 -1.00636970 -263.64090860 -0.00099050 -0.00067232 0.34D-05 0.43D-06 13.21 4 1 1 1.27473542 -1.00640756 -263.64094647 -0.00003787 0.00001084 0.34D-07 0.11D-07 18.66 5 1 1 1.27473743 -1.00640820 -263.64094711 -0.00000064 -0.00000439 0.11D-08 0.90D-10 24.12 6 1 1 1.27473802 -1.00640838 -263.64094729 -0.00000018 0.00000011 0.25D-10 0.31D-11 29.56 Energies without level shift correction: 6 1 1 1.27473802 -0.92398698 -263.55852588 Energy contributions for state 1.8: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01082137 0.00870456 Space S -0.21030377 0.09564462 Space P -0.70286185 0.17038884 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.2% S 14.1% 18.5% P 0.2% 57.6% 0.9% Initialization: 1.7% Other: 2.8% Total CPU: 29.6 seconds ===================================== gnormi= 1.00870456 gnorms= 0.09564462 gnormp= 0.17038884 gnorm= 1.27473802 ecorri= -0.01082137 ecorrs= -0.21030377 ecorrp= -0.70286185 ecorr= -1.00640838 Reference coefficients greater than 0.0500000 ============================================= 222/2022222222022/ 0.8969919 22222/222222/\022/ -0.2177679 222220222/22/20222 0.1291052 222222222/22/20220 -0.1093027 222/2/222\2222/220 0.1037975 222///22222222022\ -0.0985335 222/2\222/2222/220 -0.0968765 222/2222222220022/ -0.0898979 222/2/222/2222\220 0.0864198 222/202222222//22\ 0.0851626 222/2222202222022/ -0.0821231 222/0222222222022/ -0.0635931 22222/222222\/022/ -0.0587673 222/2/222\222/0222 -0.0585816 222/2022202222222/ -0.0583760 222//\22222222022/ 0.0568072 222//0222\2222/222 -0.0553123 222///2222222\\22/ 0.0538291 2222/2222222/\022/ 0.0525389 RESULTS FOR STATE 1.8 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00870456 -0.01082136 0.98283501 Singles 0.09564462 -0.21030373 -0.45812649 Pairs 0.17038884 -0.70286182 -1.53111691 Total 1.27473802 -0.92398691 -1.00640838 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.63453890 Nuclear energy 209.08204438 Kinetic energy 263.16807752 One electron energy -768.47446118 Two electron energy 295.75146952 Virial quotient -1.00179684 Correlation energy -1.00640838 !RSPT2 STATE 1.8 Energy -263.640947287935 Properties without orbital relaxation: !RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.8|H|1.8> -263.413197023713 Correlation energy -0.99258507 !RSPT3 STATE 1.8 Energy -263.627123976671 ********************************************************************************************************************************** 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 * 492.85 263.15 175.93 8.78 44.86 0.02 REAL TIME * 619.78 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: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.84935131 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.20D-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= 0.31D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97407209 Zeroth-order valence energy: -14.14728867 Zeroth-order total energy: -127.03931638 First-order energy: -135.81003493 Diagonal Coupling coefficients finished. Storage: 7417671 words, CPU-Time: 0.21 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 1.06297973 -0.01889392 -262.86824523 -0.01889392 -0.87001142 0.63D-01 0.17D+00 1.74 2 1 1 1.23124451 -0.93879619 -263.78814750 -0.91990227 0.00152559 0.12D-03 0.16D-03 4.95 3 1 1 1.23043601 -0.93931054 -263.78866185 -0.00051435 -0.00056232 0.16D-05 0.29D-06 8.16 4 1 1 1.23052701 -0.93934185 -263.78869316 -0.00003131 0.00001195 0.58D-08 0.67D-08 11.36 5 1 1 1.23052533 -0.93934135 -263.78869266 0.00000050 -0.00000316 0.11D-09 0.22D-10 14.56 6 1 1 1.23052575 -0.93934147 -263.78869278 -0.00000012 0.00000010 0.63D-12 0.55D-12 17.75 Energies without level shift correction: 6 1 1 1.23052575 -0.87018375 -263.71953506 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00419078 0.00181682 Space S -0.16136095 0.06182552 Space P -0.70463202 0.16688340 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.1% S 17.3% 11.7% P 0.3% 58.1% 1.4% Initialization: 2.6% Other: 3.4% Total CPU: 17.8 seconds ===================================== gnormi= 1.00181682 gnorms= 0.06182552 gnormp= 0.16688340 gnorm= 1.23052575 ecorri= -0.00419078 ecorrs= -0.16136095 ecorrp= -0.70463202 ecorr= -0.93934147 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9328393 22222/222\222/022\ 0.1743659 222222222222200220 -0.1601596 222220222022220222 -0.1490958 2222/0222\2222/22\ 0.1027864 2222//2222222\\220 0.0917828 2222/\2222222/\220 0.0848738 2222/\222222220220 -0.0677783 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 0.00181682 -0.00419077 0.93029377 Singles 0.06182552 -0.16136094 -0.34837017 Pairs 0.16688340 -0.70463200 -1.52126507 Total 1.23052575 -0.87018372 -0.93934147 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.84935131 Nuclear energy 209.08204438 Kinetic energy 263.18554474 One electron energy -768.89859680 Two electron energy 296.02785964 Virial quotient -1.00229172 Correlation energy -0.93934147 !RSPT2 STATE 1.1 Energy -263.788692780105 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> -263.632643050565 Correlation energy -0.96386063 !RSPT3 STATE 1.1 Energy -263.813211939961 ********************************************************************************************************************************** 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 * 666.57 173.72 263.15 175.93 8.78 44.86 0.02 REAL TIME * 800.22 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: 8 Triplet Number of electrons: 42 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 80 conf 192 CSFs N elec internal: 19938 conf 72522 CSFs N-1 el internal: 25052 conf 202592 CSFs N-2 el internal: 9874 conf 157489 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.63453890 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.38D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 202592 Number of internal configurations: 9027 Number of singly external configurations: 7954942 Number of doubly external configurations: 2426130 Total number of contracted configurations: 10390099 Total number of uncontracted configurations: 1215703746 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.40D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97407209 Zeroth-order valence energy: -13.88367525 Zeroth-order total energy: -126.77570296 First-order energy: -135.85883595 Diagonal Coupling coefficients finished. Storage: 7170908 words, CPU-Time: 0.25 seconds. Energy denominators for pairs finished in 0 passes. Storage: 735088 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 1.08156064 -0.02446819 -262.65900709 -0.02446819 -0.89741393 0.82D-01 0.17D+00 2.24 2 1 1 1.25355794 -0.97951344 -263.61405235 -0.95504525 0.00134134 0.19D-03 0.14D-03 7.73 3 1 1 1.25330812 -0.98022303 -263.61476193 -0.00070958 -0.00055069 0.15D-05 0.25D-06 13.20 4 1 1 1.25339823 -0.98025367 -263.61479257 -0.00003064 0.00000614 0.66D-08 0.54D-08 18.68 5 1 1 1.25339799 -0.98025362 -263.61479253 0.00000005 -0.00000287 0.11D-09 0.18D-10 24.15 Energies without level shift correction: 5 1 1 1.25339799 -0.90423423 -263.53877313 Energy contributions for state 1.8: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00920246 0.00585913 Space S -0.19732312 0.08061329 Space P -0.69770865 0.16692557 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.1% S 14.2% 18.2% P 0.2% 56.5% 0.9% Initialization: 2.0% Other: 2.8% Total CPU: 24.1 seconds ===================================== gnormi= 1.00585913 gnorms= 0.08061329 gnormp= 0.16692557 gnorm= 1.25339799 ecorri= -0.00920246 ecorrs= -0.19732312 ecorrp= -0.69770865 ecorr= -0.98025362 Reference coefficients greater than 0.0500000 ============================================= 222/2022222222022/ 0.8969919 22222/222222/\022/ -0.2177679 222220222/22/20222 0.1291052 222222222/22/20220 -0.1093027 222/2/222\2222/220 0.1037975 222///22222222022\ -0.0985335 222/2\222/2222/220 -0.0968765 222/2222222220022/ -0.0898979 222/2/222/2222\220 0.0864198 222/202222222//22\ 0.0851626 222/2222202222022/ -0.0821231 222/0222222222022/ -0.0635931 22222/222222\/022/ -0.0587673 222/2/222\222/0222 -0.0585816 222/2022202222222/ -0.0583760 222//\22222222022/ 0.0568072 222//0222\2222/222 -0.0553123 222///2222222\\22/ 0.0538291 2222/2222222/\022/ 0.0525389 RESULTS FOR STATE 1.8 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00585913 -0.00920244 0.96030144 Singles 0.08061329 -0.19732315 -0.42782437 Pairs 0.16692557 -0.69770866 -1.51273069 Total 1.25339799 -0.90423425 -0.98025362 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.63453890 Nuclear energy 209.08204438 Kinetic energy 263.15366457 One electron energy -768.50087774 Two electron energy 295.80404083 Virial quotient -1.00175231 Correlation energy -0.98025362 !RSPT2 STATE 1.8 Energy -263.614792526373 Properties without orbital relaxation: !RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.8|H|1.8> -263.426176813578 Correlation energy -0.99223773 !RSPT3 STATE 1.8 Energy -263.626776633764 ********************************************************************************************************************************** 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 * 924.50 257.93 173.72 263.15 175.93 8.78 44.86 0.02 REAL TIME * 1062.05 SEC DISK USED * 5.34 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.626776633764 RS3 RS3 RS3 RS3 MULTI -263.62677663 -263.81321194 -263.62712398 -263.81339283 -262.63453890 ********************************************************************************************************************************** Molpro calculation terminated