Working directory : /state/partition2/1195636/molpro.HRPnrGxKKp/ Global scratch directory : /state/partition2/1195636/molpro.HRPnrGxKKp/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1195636/molpro.HRPnrGxKKp/ 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(10,9)/aug-cc-pVTZ 1Ag,1B1u-3B1u calculation adding n(N) and 3pz memory,2000,m file,2,pyrazine_sa4cas9_avtz_b1u.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,6,2,4,1,6,2,3,1 closed,5,0,4,0,4,0,3,0 wf,42,1,0 wf,42,5,0 state,3 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,5,0} {RS3,shift=0.3 wf,42,5,0 state,1,2} {RS3,shift=0.3 wf,42,5,0 state,1,3} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,5,0} {RS3,shift=0.3,ipea=0.25 wf,42,5,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,42,5,0 state,1,3} 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(10,9)/aug-cc-pVTZ 1Ag,1B1u-3B1u calculation adding n( 64 bit serial version DATE: 18-Jan-22 TIME: 23:31:34 ********************************************************************************************************************************** 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_sa4cas9_avtz_b1u.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(2:4) = 0.00000000 0.00000000 0.00000000 _DMY(2:4) = 0.00000000 0.00000000 0.00000000 _DMZ(2:4) = 0.00000000 0.00000000 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(1:4) = -262.84542541 -262.55764876 -262.53821216 -262.46675389 _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(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:4) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 _DMX_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:4) = 0.00000000 0.00000000 0.00000000 0.00000000 _TRDMX(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:6) = -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 -0.00000000 _TRDMZ(1:6) = 0.24417837 -0.75851727 -0.00000000 1.95284424 -0.00000000 -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 * 0.19 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: 13.12 SEC, REAL TIME: 16.16 SEC SORT2 READ 294317339. AND WROTE 294533122. INTEGRALS IN 8133 RECORDS. CPU TIME: 4.50 SEC, REAL TIME: 5.77 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 * 44.06 43.93 0.01 REAL TIME * 164.31 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: 9 ( 1 2 0 1 2 2 0 1 ) Number of external orbitals: 343 ( 59 32 53 27 59 32 54 27 ) State symmetry 1 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 734 (2036 determinants, 15876 intermediate states) State symmetry 2 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=5 Number of states: 3 Number of CSFs: 674 (2000 determinants, 15876 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: 0.25000 Weight factors for state symmetry 2: 0.25000 0.25000 0.25000 Number of orbital rotations: 1277 ( 13 closed/active, 905 closed/virtual, 0 active/active, 359 active/virtual ) Total number of variables: 9313 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 10 43 0 -262.60201006 -262.60201006 -0.00000000 0.00002726 0.00000000 0.00000002 0.45E-06 3.26 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.94E-08) Final energy: -262.60201006 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.99879 2.1 2.00000 0.00000 3 1 s 1.00058 3.1 2.00000 0.00000 1 2 s 0.64748 3 2 s 0.60759 4.1 2.00000 0.00000 1 2 s -0.49785 3 2 s 0.59251 3 1 py 0.35094 3 1 pz 0.50685 7 1 s 0.30932 5.1 2.00000 0.00000 1 1 pz 0.26419 3 1 py -0.46352 3 1 pz 0.55364 7 1 s -0.63342 7 3 s 0.29382 6.1 1.00000 0.00000 1 2 s -0.33003 1 1 pz 0.76445 3 1 pz -0.55273 7 1 s 0.34233 1.2 1.00000 0.00000 1 1 px 0.53982 3 1 px 0.59671 2.2 1.00000 0.00000 1 1 px 0.74936 3 1 px -0.59976 1.3 2.00000 0.00000 3 1 s 1.00104 2.3 2.00000 0.00000 1 1 py 0.28599 3 2 s 0.91260 7 1 s 0.32076 3.3 2.00000 0.00000 1 1 py -0.60387 3 1 py 0.43039 3 1 pz 0.70211 4.3 2.00000 0.00000 3 4 s 0.31829 3 1 py 0.60404 3 1 pz -0.55793 7 1 s 0.72802 7 3 s -0.43054 1.4 1.00000 0.00000 3 1 px 0.86230 1.5 2.00000 0.00000 1 1 s 0.99937 2.5 2.00000 0.00000 3 1 s 1.00061 3.5 2.00000 0.00000 1 2 s 0.75651 3 2 s 0.48247 3 1 py -0.25389 7 3 s -0.28582 4.5 2.00000 0.00000 3 2 s 0.43836 3 4 s 0.34206 3 1 py 0.54579 7 1 s 0.80798 7 3 s -0.31745 5.5 1.00000 0.00000 1 2 s -0.44899 1 5 s -0.52349 1 1 pz 0.79878 3 2 s 0.33175 3 5 s 0.59864 6.5 1.00000 0.00000 1 5 s -6.56267 1 3 pz 0.27492 1 4 pz -1.37545 3 5 s 11.06291 3 3 pz 0.64628 3 4 pz 3.52075 3 4 py -3.49428 3 3 d1- 1.30568 3 3 d0 0.27367 3 3 d2+ 0.42253 7 3 s 2.64182 7 4 s 5.49610 1.6 1.00000 0.00000 1 1 px 0.71451 3 1 px 0.47339 2.6 1.00000 0.00000 1 1 px -0.85262 3 1 px 0.98816 1.7 2.00000 0.00000 3 1 s 1.00033 2.7 2.00000 0.00000 1 1 py 0.50820 1 3 py -0.29877 3 2 s 0.72257 3 5 s 0.27470 3 1 pz -0.35989 7 1 s 0.41619 7 3 s -0.53529 3.7 2.00000 0.00000 1 1 py -0.50565 3 5 s 0.28027 3 1 py 0.70079 7 1 s 0.75219 7 3 s -0.27867 1.8 1.00000 0.00000 3 1 px 0.95082 3 3 px 0.27206 3 4 px 0.31651 CI Coefficients of symmetry 1 ============================= 2 20 2 20 20 0 0.93769590 2 22 2 20 00 0 -0.15155087 2 20 0 20 20 2 -0.14226060 2 2b a 20 b0 a 0.09112413 2 2a b 20 a0 b 0.09112413 2 2b a 20 a0 b -0.08004093 2 2a b 20 b0 a -0.08004093 2 ba 2 20 ab 0 -0.06659078 2 ab 2 20 ba 0 -0.06659078 2 b0 a 20 2b a 0.05702643 2 a0 b 20 2a b 0.05702643 2 22 0 20 20 0 -0.05253213 2 aa 2 20 bb 0 0.05112981 2 bb 2 20 aa 0 0.05112981 Energy: -262.84542541 CI Coefficients of symmetry 5 ============================= a 20 2 2b 20 0 -0.62898440 0.10996415 0.09455104 b 20 2 2a 20 0 0.62898440 -0.10996415 -0.09455104 2 20 b 20 20 a 0.05900107 0.59872783 -0.30906937 2 20 a 20 20 b -0.05900107 -0.59872783 0.30906937 2 2b 2 20 a0 0 -0.14193110 -0.30421577 -0.57776884 2 2a 2 20 b0 0 0.14193110 0.30421577 0.57776884 2 2b 2 ba a0 0 -0.12553174 0.02028884 0.01557456 2 2a 2 ab b0 0 -0.12553174 0.02028884 0.01557456 2 2b 0 20 a0 2 0.01012348 -0.02357933 0.09580653 2 2a 0 20 b0 2 -0.01012348 0.02357933 -0.09580653 2 2b 2 ab a0 0 0.09562956 -0.01464744 -0.00962704 2 2a 2 ba b0 0 0.09562956 -0.01464744 -0.00962704 2 a2 2 20 b0 0 -0.02205495 -0.04081897 -0.09084105 2 b2 2 20 a0 0 0.02205495 0.04081897 0.09084105 2 22 b 20 00 a 0.00274501 -0.05460869 0.08274866 2 22 a 20 00 b -0.00274501 0.05460869 -0.08274866 a 20 0 2b 20 2 0.08223474 -0.01054962 -0.01542708 b 20 0 2a 20 2 -0.08223474 0.01054962 0.01542708 2 ab b 20 20 a -0.01953147 -0.07979475 -0.04492110 2 ba a 20 20 b -0.01953147 -0.07979475 -0.04492110 2 2b 0 20 2a 0 -0.00384806 0.05424631 -0.06938421 2 2a 0 20 2b 0 0.00384806 -0.05424631 0.06938421 b 22 2 2a 00 0 -0.06376553 0.01779910 0.02310055 a 22 2 2b 00 0 0.06376553 -0.01779910 -0.02310055 a 22 2 b0 20 0 -0.01382390 -0.02803366 -0.06347891 b 22 2 a0 20 0 0.01382390 0.02803366 0.06347891 2 bb a 20 20 a 0.00940322 0.06220084 0.00734083 2 aa b 20 20 b 0.00940322 0.06220084 0.00734083 2 20 b 20 ab a -0.00843155 -0.01173067 -0.06006294 2 20 a 20 ba b -0.00843155 -0.01173067 -0.06006294 2 a0 2 20 b0 2 0.00195855 0.05700420 -0.05206771 2 b0 2 20 a0 2 -0.00195855 -0.05700420 0.05206771 a 22 0 2b 20 0 0.05630999 -0.01594018 -0.00775340 b 22 0 2a 20 0 -0.05630999 0.01594018 0.00775340 2 20 b ba 20 a -0.05478669 0.01460408 0.00861591 2 20 a ab 20 b -0.05478669 0.01460408 0.00861591 b 20 2 2a ab 0 -0.05397119 0.00525765 -0.00017103 a 20 2 2b ba 0 -0.05397119 0.00525765 -0.00017103 b 2b a 2a b0 a 0.05317886 -0.01208003 -0.01284313 a 2a b 2b a0 b -0.05317886 0.01208003 0.01284313 Energy: -262.55764874 -262.53821216 -262.46675391 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.845425408568 Nuclear energy 209.08204438 Kinetic energy 262.79038641 One electron energy -769.85219140 Two electron energy 297.92472161 Virial ratio 2.00020944 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.5 ===================== !MCSCF STATE 1.5 Energy -262.557648744370 Nuclear energy 209.08204438 Kinetic energy 261.30112770 One electron energy -762.29268764 Two electron energy 290.65299452 Virial ratio 2.00480871 !MCSCF STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 2.5 ===================== !MCSCF STATE 2.5 Energy -262.538212161710 Nuclear energy 209.08204438 Kinetic energy 262.93400923 One electron energy -769.13691454 Two electron energy 297.51665800 Virial ratio 1.99849469 !MCSCF STATE 2.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 3.5 ===================== !MCSCF STATE 3.5 Energy -262.466753911841 Nuclear energy 209.08204438 Kinetic energy 263.09360781 One electron energy -769.31757465 Two electron energy 297.76877636 Virial ratio 1.99761737 !MCSCF STATE 3.5 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 Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMZ|1.5> 0.244178373688 au = 0.620598870997 Debye !MCSCF trans <1.1|DMZ|2.5> -0.758517112878 au = -1.927831923749 Debye !MCSCF trans <1.1|DMZ|3.5> 1.952844280164 au = 4.963309965579 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.63378 1 1 s 0.99879 2.1 2.00000 -11.31295 3 1 s 1.00058 3.1 2.00000 -1.34310 1 2 s 0.64748 3 2 s 0.60759 4.1 2.00000 -0.93289 1 2 s -0.49785 3 2 s 0.59251 3 1 py 0.35094 3 1 pz 0.50685 7 1 s 0.30932 5.1 2.00000 -0.75286 1 1 pz 0.26419 3 1 py -0.46352 3 1 pz 0.55364 7 1 s -0.63342 7 3 s 0.29382 6.1 1.76279 -0.41654 1 2 s -0.33003 1 1 pz 0.76445 3 1 pz -0.55273 7 1 s 0.34233 1.2 1.95247 -0.59004 1 1 px 0.52800 3 1 px 0.60604 2.2 0.34227 0.01563 1 1 px 0.75774 3 1 px -0.59033 1.3 2.00000 -11.31298 3 1 s 1.00104 2.3 2.00000 -1.08395 1 1 py 0.28599 3 2 s 0.91260 7 1 s 0.32076 3.3 2.00000 -0.73760 1 1 py -0.60387 3 1 py 0.43039 3 1 pz 0.70211 4.3 2.00000 -0.63827 3 4 s 0.31829 3 1 py 0.60404 3 1 pz -0.55793 7 1 s 0.72802 7 3 s -0.43054 1.4 1.68117 -0.35207 3 1 px 0.86230 1.5 2.00000 -15.63377 1 1 s 0.99937 2.5 2.00000 -11.31177 3 1 s 1.00061 3.5 2.00000 -1.24985 1 2 s 0.75651 3 2 s 0.48247 3 1 py -0.25389 7 3 s -0.28582 4.5 2.00000 -0.70404 3 2 s 0.43836 3 4 s 0.34206 3 1 py 0.54579 7 1 s 0.80798 7 3 s -0.31745 5.5 1.97455 -0.52560 1 2 s -0.44942 1 5 s -0.56331 1 1 pz 0.79948 3 2 s 0.33122 3 5 s 0.66578 6.5 0.25134 0.03736 1 5 s -6.55937 1 3 pz 0.27447 1 4 pz -1.37514 3 5 s 11.05907 3 3 pz 0.64767 3 4 pz 3.52030 3 4 py -3.49392 3 3 d1- 1.30472 3 3 d0 0.27380 3 3 d2+ 0.42258 7 3 s 2.64190 7 4 s 5.49608 1.6 1.68281 -0.43659 1 1 px 0.72317 3 1 px 0.46329 2.6 0.04064 0.33907 1 1 px -0.84529 3 1 px 0.99294 1.7 2.00000 -11.31177 3 1 s 1.00033 2.7 2.00000 -0.92154 1 1 py 0.50820 1 3 py -0.29877 3 2 s 0.72257 3 5 s 0.27470 3 1 pz -0.35989 7 1 s 0.41619 7 3 s -0.53529 3.7 2.00000 -0.58053 1 1 py -0.50565 3 5 s 0.28027 3 1 py 0.70079 7 1 s 0.75219 7 3 s -0.27867 1.8 0.31196 0.05775 3 1 px 0.95082 3 3 px 0.27206 3 4 px 0.31651 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 20 20 0 0.93860584 2 22 2 20 00 0 -0.15156314 2 20 0 20 20 2 -0.14208535 2 2b a 20 b0 a 0.09138463 2 2a b 20 a0 b 0.09138463 2 2b a 20 a0 b -0.08007869 2 2a b 20 b0 a -0.08007869 2 ba 2 20 ab 0 -0.06651372 2 ab 2 20 ba 0 -0.06651372 2 b0 a 20 2b a 0.05696703 2 a0 b 20 2a b 0.05696703 2 22 0 20 20 0 -0.05262883 2 aa 2 20 bb 0 0.05113279 2 bb 2 20 aa 0 0.05113279 Energy: -262.84542541 CI Coefficients of symmetry 5 ============================= a 20 2 2b 20 0 -0.62985564 0.10984465 0.09425606 b 20 2 2a 20 0 0.62985564 -0.10984465 -0.09425606 2 20 b 20 20 a 0.06017615 0.59986077 -0.30671859 2 20 a 20 20 b -0.06017615 -0.59986077 0.30671859 2 2b 2 20 a0 0 -0.14017079 -0.30350532 -0.57596412 2 2a 2 20 b0 0 0.14017079 0.30350532 0.57596412 2 2b 2 ba a0 0 -0.12619595 0.01840794 0.01203840 2 2a 2 ab b0 0 -0.12619595 0.01840794 0.01203840 2 a2 2 20 b0 0 -0.02406997 -0.04575302 -0.10005906 2 b2 2 20 a0 0 0.02406997 0.04575302 0.10005906 2 2b 2 ab a0 0 0.09622482 -0.01275604 -0.00608025 2 2a 2 ba b0 0 0.09622482 -0.01275604 -0.00608025 2 2b 0 20 a0 2 0.00986617 -0.02339051 0.09525521 2 2a 0 20 b0 2 -0.00986617 0.02339051 -0.09525521 2 22 b 20 00 a 0.00258534 -0.05458701 0.08277906 2 22 a 20 00 b -0.00258534 0.05458701 -0.08277906 a 20 0 2b 20 2 0.08225572 -0.01056458 -0.01534926 b 20 0 2a 20 2 -0.08225572 0.01056458 0.01534926 2 ab b 20 20 a -0.01837243 -0.06998563 -0.04933096 2 ba a 20 20 b -0.01837243 -0.06998563 -0.04933096 2 2b 0 20 2a 0 -0.00353416 0.05452789 -0.06906105 2 2a 0 20 2b 0 0.00353416 -0.05452789 0.06906105 b 22 2 2a 00 0 -0.06378591 0.01780422 0.02310661 a 22 2 2b 00 0 0.06378591 -0.01780422 -0.02310661 a 22 2 b0 20 0 -0.01373209 -0.02814208 -0.06365911 b 22 2 a0 20 0 0.01373209 0.02814208 0.06365911 2 20 b 20 ab a -0.00769371 -0.00562153 -0.06248183 2 20 a 20 ba b -0.00769371 -0.00562153 -0.06248183 2 bb a 20 20 a 0.00936753 0.06204520 0.00707040 2 aa b 20 20 b 0.00936753 0.06204520 0.00707040 2 a0 2 20 b0 2 0.00216784 0.05741546 -0.05176066 2 b0 2 20 a0 2 -0.00216784 -0.05741546 0.05176066 a 22 0 2b 20 0 0.05639733 -0.01593699 -0.00778861 b 22 0 2a 20 0 -0.05639733 0.01593699 0.00778861 2 20 b ba 20 a -0.05410431 0.01817571 0.00672418 2 20 a ab 20 b -0.05410431 0.01817571 0.00672418 b 2b a 2a b0 a 0.05336153 -0.01210487 -0.01286953 a 2a b 2b a0 b -0.05336153 0.01210487 0.01286953 Energy: -262.55764874 -262.53821216 -262.46675391 ********************************************************************************************************************************** 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 * 49.74 5.66 43.93 0.01 REAL TIME * 170.61 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) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 430 conf 734 CSFs N elec internal: 111417 conf 357462 CSFs N-1 el internal: 123564 conf 676045 CSFs N-2 el internal: 47451 conf 384467 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 8 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: 10 ( 3 0 3 0 2 0 2 0 ) Number of active orbitals: 9 ( 1 2 0 1 2 2 0 1 ) Number of external orbitals: 343 ( 59 32 53 27 59 32 54 27 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 2.04 sec, npass= 1 Memory used: 3.51 MW Number of p-space configurations: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.84542541 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.22D-02 Number of N-2 electron functions: 361 Number of N-1 electron functions: 676045 Number of internal configurations: 45354 Number of singly external configurations: 26532083 Number of doubly external configurations: 2693466 Total number of contracted configurations: 29270903 Total number of uncontracted configurations: 2974350222 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.66D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97506346 Zeroth-order valence energy: -21.26289698 Zeroth-order total energy: -134.15591606 First-order energy: -128.68950934 Diagonal Coupling coefficients finished. Storage:37376151 words, CPU-Time: 1.62 seconds. Energy denominators for pairs finished in 0 passes. Storage: 2256394 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 1.06933636 -0.02080091 -262.86622632 -0.02080091 -0.88855589 0.69D-01 0.17D+00 17.38 2 1 1 1.24192643 -0.95237704 -263.79780245 -0.93157613 0.00309979 0.16D-03 0.17D-03 39.19 3 1 1 1.23681017 -0.95158333 -263.79700874 0.00079371 -0.00045832 0.13D-05 0.42D-06 61.09 4 1 1 1.23698054 -0.95163793 -263.79706334 -0.00005460 0.00002042 0.81D-08 0.60D-08 82.89 5 1 1 1.23697444 -0.95163613 -263.79706153 0.00000181 -0.00000259 0.12D-09 0.35D-10 104.74 6 1 1 1.23697497 -0.95163628 -263.79706169 -0.00000016 0.00000017 0.11D-11 0.67D-12 126.47 7 1 1 1.23697494 -0.95163628 -263.79706168 0.00000001 -0.00000002 0.18D-13 0.56D-14 148.55 Energies without level shift correction: 7 1 1 1.23697494 -0.88054379 -263.72596920 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00420834 0.00191364 Space S -0.16544087 0.06641161 Space P -0.71089458 0.16864969 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.5% S 16.3% 14.6% P 0.2% 56.1% 0.3% Initialization: 3.6% Other: 2.6% Total CPU: 148.5 seconds ===================================== gnormi= 1.00191364 gnorms= 0.06641161 gnormp= 0.16864969 gnorm= 1.23697494 ecorri= -0.00420834 ecorrs= -0.16544087 ecorrp= -0.71089458 ecorr= -0.95163628 Reference coefficients greater than 0.0500000 ============================================= 2222202222222020220 0.9386058 22222/222\2220/022\ 0.1714637 2222222222222000220 -0.1515625 2222202220222020222 -0.1420854 2222/0222\22202/22\ 0.0943194 2222//22222220\\220 0.0885651 2222/\22222220/\220 0.0818943 2222222220222020220 -0.0526287 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 0.00191364 -0.00420834 0.94254005 Singles 0.06641161 -0.16544087 -0.35759616 Pairs 0.16864969 -0.71089458 -1.53658017 Total 1.23697494 -0.88054380 -0.95163628 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.84542541 Nuclear energy 209.08204438 Kinetic energy 263.20202516 One electron energy -769.03099176 Two electron energy 296.15188569 Virial quotient -1.00226076 Correlation energy -0.95163628 !RSPT2 STATE 1.1 Energy -263.797061684691 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> -263.628170204760 Correlation energy -0.96823570 !RSPT3 STATE 1.1 Energy -263.813661107862 ********************************************************************************************************************************** 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 * 2156.71 2106.97 5.66 43.93 0.01 REAL TIME * 2343.13 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: 5 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 395 conf 674 CSFs N elec internal: 111197 conf 357062 CSFs N-1 el internal: 120529 conf 673870 CSFs N-2 el internal: 44592 conf 382887 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 8 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: 10 ( 3 0 3 0 2 0 2 0 ) Number of active orbitals: 9 ( 1 2 0 1 2 2 0 1 ) Number of external orbitals: 343 ( 59 32 53 27 59 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: 16 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.55764874 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.90D-02 Number of N-2 electron functions: 361 Number of N-1 electron functions: 673870 Number of internal configurations: 44934 Number of singly external configurations: 26446288 Number of doubly external configurations: 2693466 Total number of contracted configurations: 29184688 Total number of uncontracted configurations: 2961660571 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.66D-01 FXMAX= 0.31D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97506346 Zeroth-order valence energy: -25.28014827 Zeroth-order total energy: -138.17316736 First-order energy: -124.38448139 Diagonal Coupling coefficients finished. Storage:36960635 words, CPU-Time: 1.59 seconds. Energy denominators for pairs finished in 0 passes. Storage: 2236809 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 1.10049233 -0.03014770 -262.58779644 -0.03014770 -0.86968259 0.10D+00 0.15D+00 17.15 2 1 1 1.26185857 -0.97513710 -263.53278584 -0.94498940 -0.00354905 0.38D-03 0.18D-03 39.15 3 1 1 1.27005072 -0.97890450 -263.53655325 -0.00376740 -0.00063649 0.60D-05 0.72D-06 61.14 4 1 1 1.27046303 -0.97903713 -263.53668587 -0.00013263 -0.00002788 0.18D-06 0.10D-07 83.05 5 1 1 1.27049030 -0.97904548 -263.53669422 -0.00000835 -0.00000622 0.87D-08 0.58D-09 104.95 6 1 1 1.27049346 -0.97904643 -263.53669518 -0.00000095 -0.00000048 0.61D-09 0.29D-10 126.92 7 1 1 1.27049406 -0.97904661 -263.53669536 -0.00000018 -0.00000012 0.35D-10 0.28D-11 148.77 Energies without level shift correction: 7 1 1 1.27049406 -0.89789839 -263.45554714 Energy contributions for state 1.5: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01081247 0.00741618 Space S -0.22105529 0.10427861 Space P -0.66603064 0.15879927 ===================================== Analysis of CPU times by interactions ===================================== I S P I 8.2% S 16.2% 14.4% P 0.1% 56.3% 0.3% Initialization: 1.8% Other: 2.6% Total CPU: 148.8 seconds ===================================== gnormi= 1.00741618 gnorms= 0.10427861 gnormp= 0.15879927 gnorm= 1.27049406 ecorri= -0.01081247 ecorrs= -0.22105529 ecorrp= -0.66603064 ecorr= -0.97904661 Reference coefficients greater than 0.0500000 ============================================= 222/202222222\20220 0.8907485 22222/222222/\\0220 0.2185775 22222/22222220\0220 -0.1982357 222/202220222\20222 -0.1163271 222/2/222\222\/022\ 0.1114474 222220222/22/\2022\ 0.0937109 222/222222222\00220 -0.0902064 222220222/22202022\ 0.0851148 222/222220222\20220 -0.0797575 222/202222222\/\220 -0.0792471 222//0222\222\2/22\ 0.0784621 22222/222222\/\0220 -0.0662537 222/2\222/222\/022\ -0.0604496 222//\2222222\/\220 0.0599861 222/022222222\20220 -0.0517903 RESULTS FOR STATE 1.5 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00741618 -0.01081246 0.95546725 Singles 0.10427861 -0.22105526 -0.48206661 Pairs 0.15879927 -0.66603062 -1.45244726 Total 1.27049406 -0.89789834 -0.97904661 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.55764874 Nuclear energy 209.08204438 Kinetic energy 262.47593686 One electron energy -762.98147033 Two electron energy 290.36273060 Virial quotient -1.00404136 Correlation energy -0.97904661 !RSPT2 STATE 1.5 Energy -263.536695355939 Properties without orbital relaxation: !RSPT2 STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.5|H|1.5> -263.326674218803 Correlation energy -0.97704233 !RSPT3 STATE 1.5 Energy -263.534691071898 ********************************************************************************************************************************** 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 * 4259.53 2102.82 2106.97 5.66 43.93 0.01 REAL TIME * 4501.47 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 5 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 395 conf 674 CSFs N elec internal: 111197 conf 357062 CSFs N-1 el internal: 120529 conf 673870 CSFs N-2 el internal: 44592 conf 382887 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 8 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: 10 ( 3 0 3 0 2 0 2 0 ) Number of active orbitals: 9 ( 1 2 0 1 2 2 0 1 ) Number of external orbitals: 343 ( 59 32 53 27 59 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: 16 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -262.53821216 1 -262.55764874 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.18D-01 Number of N-2 electron functions: 361 Number of N-1 electron functions: 673870 Number of internal configurations: 44934 Number of singly external configurations: 26446288 Number of doubly external configurations: 2693466 Total number of contracted configurations: 29184688 Total number of uncontracted configurations: 2961660571 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.62D-01 FXMAX= 0.92D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97506346 Zeroth-order valence energy: -21.11460025 Zeroth-order total energy: -134.00761933 First-order energy: -128.53059283 Diagonal Coupling coefficients finished. Storage:36960635 words, CPU-Time: 1.60 seconds. Energy denominators for pairs finished in 0 passes. Storage: 2236809 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.10315743 -0.03094723 -262.56915939 -0.03094723 -0.94994912 0.10D+00 0.18D+00 26.62 2 1 2 1.28401329 -1.03042489 -263.56863705 -0.99947766 0.00287561 0.17D-03 0.21D-03 48.55 3 1 2 1.28021860 -1.03010785 -263.56832001 0.00031704 -0.00059676 0.30D-05 0.58D-06 70.32 4 1 2 1.28034665 -1.03015159 -263.56836375 -0.00004374 0.00002152 0.17D-07 0.21D-07 92.04 5 1 2 1.28034454 -1.03015101 -263.56836317 0.00000057 -0.00000442 0.66D-09 0.12D-09 114.03 6 1 2 1.28034501 -1.03015115 -263.56836332 -0.00000014 0.00000023 0.62D-11 0.73D-11 135.75 Energies without level shift correction: 6 1 2 1.28034501 -0.94604765 -263.48425981 Energy contributions for state 1.5: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00608951 0.00310926 Space S -0.21145767 0.10017861 Space P -0.72850047 0.17705714 ===================================== Analysis of CPU times by interactions ===================================== I S P I 16.0% S 14.9% 13.0% P 0.2% 51.4% 0.2% Initialization: 2.0% Other: 2.4% Total CPU: 135.8 seconds ===================================== gnormi= 1.00310926 gnorms= 0.10017861 gnormp= 0.17705714 gnorm= 1.28034501 ecorri= -0.00608951 ecorrs= -0.21145767 ecorrp= -0.72850047 ecorr= -1.03015115 Reference coefficients greater than 0.0500000 ============================================= 222220222/22202022\ 0.8483299 22222/22222220\0220 -0.4292239 222/202222222\20220 -0.1553443 2222//222\22202022\ -0.1074655 2222/022222220\0222 -0.0811971 2222/\222/22202022\ -0.0779261 222222222/22200022\ -0.0771970 22222/222022202\220 0.0771138 2222/222222220\0220 0.0647050 2222//222/2220\\22\ 0.0626730 222202222/22202022\ -0.0622406 RESULTS FOR STATE 2.5 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00310926 -0.00608951 1.01688936 Singles 0.10017861 -0.21145765 -0.46051244 Pairs 0.17705714 -0.72850043 -1.58652808 Total 1.28034501 -0.94604760 -1.03015115 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.53821216 Nuclear energy 209.08204438 Kinetic energy 263.30178397 One electron energy -768.19611399 Two electron energy 295.54570630 Virial quotient -1.00101245 Correlation energy -1.03015115 !RSPT2 STATE 2.5 Energy -263.568363316329 Properties without orbital relaxation: !RSPT2 STATE 2.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.5|H|2.5> -263.336645527605 Correlation energy -1.02227013 !RSPT3 STATE 2.5 Energy -263.560482286968 ********************************************************************************************************************************** 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 * 6338.97 2079.43 2102.82 2106.97 5.66 43.93 0.01 REAL TIME * 6613.02 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: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 5 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 395 conf 674 CSFs N elec internal: 111197 conf 357062 CSFs N-1 el internal: 120529 conf 673870 CSFs N-2 el internal: 44592 conf 382887 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 8 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: 10 ( 3 0 3 0 2 0 2 0 ) Number of active orbitals: 9 ( 1 2 0 1 2 2 0 1 ) Number of external orbitals: 343 ( 59 32 53 27 59 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: 16 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -262.46675391 2 -262.53821216 1 -262.55764874 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.16D-01 Number of N-2 electron functions: 361 Number of N-1 electron functions: 673870 Number of internal configurations: 44934 Number of singly external configurations: 26446288 Number of doubly external configurations: 2693466 Total number of contracted configurations: 29184688 Total number of uncontracted configurations: 2961660571 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.62D-01 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97506346 Zeroth-order valence energy: -20.89073739 Zeroth-order total energy: -133.78375648 First-order energy: -128.68299744 Diagonal Coupling coefficients finished. Storage:36960635 words, CPU-Time: 1.60 seconds. Energy denominators for pairs finished in 0 passes. Storage: 2236809 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 3 1.14855600 -0.04456680 -262.51132071 -0.04456680 -0.98811491 0.15D+00 0.18D+00 40.20 2 1 3 1.32437300 -1.07709865 -263.54385256 -1.03253185 0.00466541 0.32D-03 0.26D-03 62.55 3 1 3 1.32023805 -1.07691210 -263.54366602 0.00018654 -0.00078042 0.54D-05 0.11D-05 84.52 4 1 3 1.32035944 -1.07695645 -263.54371036 -0.00004435 0.00004508 0.53D-07 0.30D-07 106.50 5 1 3 1.32035825 -1.07695619 -263.54371010 0.00000026 -0.00000666 0.14D-08 0.31D-09 128.37 6 1 3 1.32035835 -1.07695623 -263.54371014 -0.00000003 0.00000060 0.22D-10 0.10D-10 150.28 Energies without level shift correction: 6 1 3 1.32035835 -0.98084872 -263.44760263 Energy contributions for state 1.5: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00576756 0.00315850 Space S -0.24901285 0.14209647 Space P -0.72606832 0.17510338 ===================================== Analysis of CPU times by interactions ===================================== I S P I 23.5% S 13.5% 11.9% P 0.1% 46.9% 0.2% Initialization: 1.8% Other: 2.2% Total CPU: 150.3 seconds ===================================== gnormi= 1.00315850 gnorms= 0.14209647 gnormp= 0.17510338 gnorm= 1.32035835 ecorri= -0.00576756 ecorrs= -0.24901285 ecorrp= -0.72606832 ecorr= -1.07695623 Reference coefficients greater than 0.0500000 ============================================= 22222/22222220\0220 0.8145365 222220222/22202022\ 0.4337657 2222/222222220\0220 -0.1415051 22222/22202220\0222 -0.1347113 222/202222222\20220 0.1332981 222222222/22200022\ -0.1170674 22222/222022202\220 0.0976672 2222/\222/22202022\ 0.0915917 222/22222222\020220 -0.0900263 222220222/2220\/22\ -0.0803565 222220222/2220/\22\ 0.0772618 2222/022222220\0222 -0.0732002 22222/222222200\220 0.0652754 2222/\222/2220\/22\ -0.0607086 2222//222/2220\\22\ 0.0575651 Coefficients of singly external configurations greater than 0.0500000 ===================================================================== 22222022222220\0220 4.2 0.0531943 22222022222220\0220 7.2 -0.0508823 RESULTS FOR STATE 3.5 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00315850 -0.00576756 1.06429075 Singles 0.14209647 -0.24901280 -0.54682421 Pairs 0.17510338 -0.72606826 -1.59442277 Total 1.32035835 -0.98084862 -1.07695623 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.46675391 Nuclear energy 209.08204438 Kinetic energy 263.41394098 One electron energy -768.29240307 Two electron energy 295.66664856 Virial quotient -1.00049264 Correlation energy -1.07695623 !RSPT2 STATE 3.5 Energy -263.543710137976 Properties without orbital relaxation: !RSPT2 STATE 3.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <3.5|H|3.5> -263.259741988489 Correlation energy -1.04702833 !RSPT3 STATE 3.5 Energy -263.513782243967 ********************************************************************************************************************************** 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 * 8438.00 2099.02 2079.43 2102.82 2106.97 5.66 43.93 0.01 REAL TIME * 8772.15 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: 7 Maximum number of spin couplings: 132 Reference space: 430 conf 734 CSFs N elec internal: 111417 conf 357462 CSFs N-1 el internal: 123564 conf 676045 CSFs N-2 el internal: 47451 conf 384467 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 8 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: 10 ( 3 0 3 0 2 0 2 0 ) Number of active orbitals: 9 ( 1 2 0 1 2 2 0 1 ) Number of external orbitals: 343 ( 59 32 53 27 59 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: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.84542541 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.22D-02 Number of N-2 electron functions: 361 Number of N-1 electron functions: 676045 Number of internal configurations: 45354 Number of singly external configurations: 26532083 Number of doubly external configurations: 2693466 Total number of contracted configurations: 29270903 Total number of uncontracted configurations: 2974350222 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.66D-01 FXMAX= 0.13D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97506346 Zeroth-order valence energy: -13.87921787 Zeroth-order total energy: -126.77223696 First-order energy: -136.07318845 Diagonal Coupling coefficients finished. Storage:37376151 words, CPU-Time: 1.55 seconds. Energy denominators for pairs finished in 0 passes. Storage: 2256394 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 1.06501840 -0.01950552 -262.86493093 -0.01950552 -0.88304829 0.65D-01 0.17D+00 14.18 2 1 1 1.23698344 -0.94571748 -263.79114288 -0.92621195 0.00287787 0.12D-03 0.16D-03 35.86 3 1 1 1.23198410 -0.94490552 -263.79033093 0.00081195 -0.00042473 0.10D-05 0.34D-06 57.50 4 1 1 1.23213986 -0.94495524 -263.79038065 -0.00004972 0.00001775 0.46D-08 0.48D-08 79.05 5 1 1 1.23213479 -0.94495372 -263.79037913 0.00000152 -0.00000225 0.71D-10 0.24D-10 100.63 6 1 1 1.23213519 -0.94495384 -263.79037925 -0.00000012 0.00000013 0.52D-12 0.46D-12 122.17 7 1 1 1.23213517 -0.94495383 -263.79037924 0.00000001 -0.00000002 0.89D-14 0.32D-14 143.79 Energies without level shift correction: 7 1 1 1.23213517 -0.87531328 -263.72073869 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00410634 0.00180869 Space S -0.16161125 0.06253981 Space P -0.70959569 0.16778668 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.5% S 16.5% 15.0% P 0.2% 57.2% 0.3% Initialization: 1.8% Other: 2.6% Total CPU: 143.8 seconds ===================================== gnormi= 1.00180869 gnorms= 0.06253981 gnormp= 0.16778668 gnorm= 1.23213517 ecorri= -0.00410634 ecorrs= -0.16161125 ecorrp= -0.70959569 ecorr= -0.94495383 Reference coefficients greater than 0.0500000 ============================================= 2222202222222020220 0.9386058 22222/222\2220/022\ 0.1714637 2222222222222000220 -0.1515625 2222202220222020222 -0.1420854 2222/0222\22202/22\ 0.0943194 2222//22222220\\220 0.0885651 2222/\22222220/\220 0.0818943 2222222220222020220 -0.0526287 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 0.00180869 -0.00410634 0.93608774 Singles 0.06253981 -0.16161125 -0.34893831 Pairs 0.16778668 -0.70959569 -1.53210326 Total 1.23213517 -0.87531328 -0.94495383 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.84542541 Nuclear energy 209.08204438 Kinetic energy 263.22718547 One electron energy -769.11296255 Two electron energy 296.24053893 Virial quotient -1.00213957 Correlation energy -0.94495383 !RSPT2 STATE 1.1 Energy -263.790379241812 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> -263.631276080123 Correlation energy -0.96827426 !RSPT3 STATE 1.1 Energy -263.813699664341 ********************************************************************************************************************************** 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 RS3 MULTI INT RESTART CPU TIMES * 10487.24 2049.24 2099.02 2079.43 2102.82 2106.97 5.66 43.93 0.01 REAL TIME * 10874.36 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: 5 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 395 conf 674 CSFs N elec internal: 111197 conf 357062 CSFs N-1 el internal: 120529 conf 673870 CSFs N-2 el internal: 44592 conf 382887 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 8 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: 10 ( 3 0 3 0 2 0 2 0 ) Number of active orbitals: 9 ( 1 2 0 1 2 2 0 1 ) Number of external orbitals: 343 ( 59 32 53 27 59 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: 16 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.55764874 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.90D-02 Number of N-2 electron functions: 361 Number of N-1 electron functions: 673870 Number of internal configurations: 44934 Number of singly external configurations: 26446288 Number of doubly external configurations: 2693466 Total number of contracted configurations: 29184688 Total number of uncontracted configurations: 2961660571 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.66D-01 FXMAX= 0.31D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97506346 Zeroth-order valence energy: -18.18649459 Zeroth-order total energy: -131.07951367 First-order energy: -131.47813507 Diagonal Coupling coefficients finished. Storage:36960635 words, CPU-Time: 1.61 seconds. Energy denominators for pairs finished in 0 passes. Storage: 2236809 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 1.08381781 -0.02514534 -262.58279409 -0.02514534 -0.85381079 0.84D-01 0.15D+00 16.83 2 1 1 1.24053499 -0.95155563 -263.50920437 -0.92641028 -0.00325517 0.23D-03 0.17D-03 38.55 3 1 1 1.24824432 -0.95498629 -263.51263503 -0.00343066 -0.00048877 0.17D-05 0.51D-06 60.22 4 1 1 1.24860395 -0.95509935 -263.51274809 -0.00011306 -0.00002072 0.19D-07 0.35D-08 81.86 5 1 1 1.24862004 -0.95510422 -263.51275297 -0.00000488 -0.00000326 0.28D-09 0.50D-10 103.52 6 1 1 1.24862135 -0.95510462 -263.51275336 -0.00000039 -0.00000021 0.52D-11 0.82D-12 125.14 7 1 1 1.24862146 -0.95510465 -263.51275339 -0.00000003 -0.00000003 0.11D-12 0.18D-13 146.94 Energies without level shift correction: 7 1 1 1.24862146 -0.88051821 -263.43816695 Energy contributions for state 1.5: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00969572 0.00562079 Space S -0.20832021 0.08663678 Space P -0.66250228 0.15636389 ===================================== Analysis of CPU times by interactions ===================================== I S P I 8.1% S 16.2% 14.4% P 0.1% 56.5% 0.3% Initialization: 1.8% Other: 2.6% Total CPU: 146.9 seconds ===================================== gnormi= 1.00562079 gnorms= 0.08663678 gnormp= 0.15636389 gnorm= 1.24862146 ecorri= -0.00969572 ecorrs= -0.20832021 ecorrp= -0.66250228 ecorr= -0.95510465 Reference coefficients greater than 0.0500000 ============================================= 222/202222222\20220 0.8907485 22222/222222/\\0220 0.2185775 22222/22222220\0220 -0.1982357 222/202220222\20222 -0.1163271 222/2/222\222\/022\ 0.1114474 222220222/22/\2022\ 0.0937109 222/222222222\00220 -0.0902064 222220222/22202022\ 0.0851148 222/222220222\20220 -0.0797575 222/202222222\/\220 -0.0792471 222//0222\222\2/22\ 0.0784621 22222/222222\/\0220 -0.0662537 222/2\222/222\/022\ -0.0604496 222//\2222222\/\220 0.0599861 222/022222222\20220 -0.0517903 RESULTS FOR STATE 1.5 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00562079 -0.00969572 0.93407058 Singles 0.08663678 -0.20832020 -0.45193296 Pairs 0.15636389 -0.66250226 -1.43724227 Total 1.24862146 -0.88051818 -0.95510465 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.55764874 Nuclear energy 209.08204438 Kinetic energy 262.38896261 One electron energy -762.81488255 Two electron energy 290.22008478 Virial quotient -1.00428292 Correlation energy -0.95510465 !RSPT2 STATE 1.5 Energy -263.512753391054 Properties without orbital relaxation: !RSPT2 STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.5|H|1.5> -263.338610965115 Correlation energy -0.97512619 !RSPT3 STATE 1.5 Energy -263.532774937420 ********************************************************************************************************************************** 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 RS3 RS3 MULTI INT RESTART CPU TIMES * 12575.83 2088.59 2049.24 2099.02 2079.43 2102.82 2106.97 5.66 43.93 0.01 REAL TIME * 12996.41 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 5 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 395 conf 674 CSFs N elec internal: 111197 conf 357062 CSFs N-1 el internal: 120529 conf 673870 CSFs N-2 el internal: 44592 conf 382887 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 8 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: 10 ( 3 0 3 0 2 0 2 0 ) Number of active orbitals: 9 ( 1 2 0 1 2 2 0 1 ) Number of external orbitals: 343 ( 59 32 53 27 59 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: 16 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -262.53821216 1 -262.55764874 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.18D-01 Number of N-2 electron functions: 361 Number of N-1 electron functions: 673870 Number of internal configurations: 44934 Number of singly external configurations: 26446288 Number of doubly external configurations: 2693466 Total number of contracted configurations: 29184688 Total number of uncontracted configurations: 2961660571 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.62D-01 FXMAX= 0.92D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97506346 Zeroth-order valence energy: -13.99708366 Zeroth-order total energy: -126.89010274 First-order energy: -135.64810942 Diagonal Coupling coefficients finished. Storage:36960635 words, CPU-Time: 1.55 seconds. Energy denominators for pairs finished in 0 passes. Storage: 2236809 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.08288183 -0.02486455 -262.56307671 -0.02486455 -0.92862089 0.83D-01 0.18D+00 25.73 2 1 2 1.25980014 -1.00213839 -263.54035055 -0.97727384 0.00254404 0.11D-03 0.16D-03 47.54 3 1 2 1.25614762 -1.00172465 -263.53993681 0.00041374 -0.00048365 0.14D-05 0.32D-06 69.19 4 1 2 1.25625907 -1.00176167 -263.53997383 -0.00003702 0.00001585 0.53D-08 0.84D-08 90.74 5 1 2 1.25625647 -1.00176090 -263.53997306 0.00000077 -0.00000291 0.14D-09 0.31D-10 112.33 6 1 2 1.25625683 -1.00176101 -263.53997317 -0.00000011 0.00000013 0.74D-12 0.11D-11 133.94 Energies without level shift correction: 6 1 2 1.25625683 -0.92488396 -263.46309612 Energy contributions for state 1.5: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00561189 0.00257587 Space S -0.19641919 0.08073384 Space P -0.72285288 0.17294712 ===================================== Analysis of CPU times by interactions ===================================== I S P I 15.6% S 14.9% 13.1% P 0.1% 51.6% 0.3% Initialization: 1.9% Other: 2.4% Total CPU: 133.9 seconds ===================================== gnormi= 1.00257587 gnorms= 0.08073384 gnormp= 0.17294712 gnorm= 1.25625683 ecorri= -0.00561189 ecorrs= -0.19641919 ecorrp= -0.72285288 ecorr= -1.00176101 Reference coefficients greater than 0.0500000 ============================================= 222220222/22202022\ 0.8483299 22222/22222220\0220 -0.4292239 222/202222222\20220 -0.1553443 2222//222\22202022\ -0.1074655 2222/022222220\0222 -0.0811971 2222/\222/22202022\ -0.0779261 222222222/22200022\ -0.0771970 22222/222022202\220 0.0771138 2222/222222220\0220 0.0647050 2222//222/2220\\22\ 0.0626730 222202222/22202022\ -0.0622406 RESULTS FOR STATE 2.5 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00257587 -0.00561189 0.98960428 Singles 0.08073384 -0.19641918 -0.42549139 Pairs 0.17294712 -0.72285286 -1.56587389 Total 1.25625683 -0.92488393 -1.00176101 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.53821216 Nuclear energy 209.08204438 Kinetic energy 263.34091534 One electron energy -768.34946111 Two electron energy 295.72744357 Virial quotient -1.00075589 Correlation energy -1.00176101 !RSPT2 STATE 2.5 Energy -263.539973166803 Properties without orbital relaxation: !RSPT2 STATE 2.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.5|H|2.5> -263.349101628917 Correlation energy -1.01868541 !RSPT3 STATE 2.5 Energy -263.556897569891 ********************************************************************************************************************************** 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 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 14619.70 2043.87 2088.59 2049.24 2099.02 2079.43 2102.82 2106.97 5.66 43.93 0.01 REAL TIME * 15067.39 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) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 5 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 395 conf 674 CSFs N elec internal: 111197 conf 357062 CSFs N-1 el internal: 120529 conf 673870 CSFs N-2 el internal: 44592 conf 382887 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 8 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: 10 ( 3 0 3 0 2 0 2 0 ) Number of active orbitals: 9 ( 1 2 0 1 2 2 0 1 ) Number of external orbitals: 343 ( 59 32 53 27 59 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: 16 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -262.46675391 2 -262.53821216 1 -262.55764874 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.16D-01 Number of N-2 electron functions: 361 Number of N-1 electron functions: 673870 Number of internal configurations: 44934 Number of singly external configurations: 26446288 Number of doubly external configurations: 2693466 Total number of contracted configurations: 29184688 Total number of uncontracted configurations: 2961660571 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.62D-01 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97506346 Zeroth-order valence energy: -13.80203622 Zeroth-order total energy: -126.69505530 First-order energy: -135.77169861 Diagonal Coupling coefficients finished. Storage:36960635 words, CPU-Time: 1.60 seconds. Energy denominators for pairs finished in 0 passes. Storage: 2236809 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 3 1.10404561 -0.03121368 -262.49796760 -0.03121368 -0.95490481 0.10D+00 0.18D+00 40.09 2 1 3 1.27878614 -1.03146934 -263.49822325 -1.00025565 0.00357103 0.15D-03 0.18D-03 61.81 3 1 3 1.27454727 -1.03099028 -263.49774419 0.00047906 -0.00055159 0.17D-05 0.52D-06 83.62 4 1 3 1.27467966 -1.03103434 -263.49778825 -0.00004406 0.00002499 0.94D-08 0.10D-07 105.28 5 1 3 1.27467533 -1.03103308 -263.49778699 0.00000126 -0.00000347 0.19D-09 0.60D-10 126.85 6 1 3 1.27467577 -1.03103321 -263.49778713 -0.00000013 0.00000023 0.15D-11 0.15D-11 148.47 7 1 3 1.27467576 -1.03103321 -263.49778712 0.00000000 -0.00000003 0.34D-13 0.12D-13 170.04 Energies without level shift correction: 7 1 3 1.27467576 -0.94863048 -263.41538439 Energy contributions for state 1.5: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00524098 0.00247090 Space S -0.22252179 0.10053111 Space P -0.72086771 0.17167375 ===================================== Analysis of CPU times by interactions ===================================== I S P I 20.7% S 14.0% 12.5% P 0.1% 48.7% 0.2% Initialization: 1.6% Other: 2.2% Total CPU: 170.0 seconds ===================================== gnormi= 1.00247090 gnorms= 0.10053111 gnormp= 0.17167375 gnorm= 1.27467576 ecorri= -0.00524098 ecorrs= -0.22252179 ecorrp= -0.72086771 ecorr= -1.03103321 Reference coefficients greater than 0.0500000 ============================================= 22222/22222220\0220 0.8145365 222220222/22202022\ 0.4337657 2222/222222220\0220 -0.1415051 22222/22202220\0222 -0.1347113 222/202222222\20220 0.1332981 222222222/22200022\ -0.1170674 22222/222022202\220 0.0976672 2222/\222/22202022\ 0.0915917 222/22222222\020220 -0.0900263 222220222/2220\/22\ -0.0803565 222220222/2220/\22\ 0.0772618 2222/022222220\0222 -0.0732002 22222/222222200\220 0.0652754 2222/\222/2220\/22\ -0.0607086 2222//222/2220\\22\ 0.0575651 RESULTS FOR STATE 3.5 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00247090 -0.00524098 1.01964073 Singles 0.10053111 -0.22252179 -0.48370226 Pairs 0.17167375 -0.72086771 -1.56697168 Total 1.27467576 -0.94863048 -1.03103321 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.46675391 Nuclear energy 209.08204438 Kinetic energy 263.46839093 One electron energy -768.48208596 Two electron energy 295.90225446 Virial quotient -1.00011157 Correlation energy -1.03103321 !RSPT2 STATE 3.5 Energy -263.497787120530 Properties without orbital relaxation: !RSPT2 STATE 3.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <3.5|H|3.5> -263.284026070887 Correlation energy -1.04175701 !RSPT3 STATE 3.5 Energy -263.508510924796 ********************************************************************************************************************************** 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 RS3 RS3 RS3 RS3 MULTI INT CPU TIMES * 16724.66 2104.95 2043.87 2088.59 2049.24 2099.02 2079.43 2102.82 2106.97 5.66 43.93 REAL TIME * 17217.96 SEC DISK USED * 5.34 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.508510924796 RS3 RS3 RS3 RS3 RS3 RS3 RS3 RS3 -263.50851092 -263.55689757 -263.53277494 -263.81369966 -263.51378224 -263.56048229 -263.53469107 -263.81366111 ********************************************************************************************************************************** Molpro calculation terminated