Working directory : /state/partition1/1195578/molpro.xZr9vLgf56/ Global scratch directory : /state/partition1/1195578/molpro.xZr9vLgf56/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195578/molpro.xZr9vLgf56/ id : irsamc Nodes nprocs compute-13-1.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.00 sec ***,pyrazine, CASPT3(10,8)/aug-cc-pVTZ 1Ag,1B1g calculation memory,2000,m file,2,pyrazine_sa2cas8_avtz_b1g.wfu GEOMTYP=xyz BOHR GEOMETRY={ 10 CC3/aug-cc-pVTZ S0 optimised geometry N -0.00000000 0.00000000 -2.66620111 N 0.00000000 0.00000000 2.66620111 C -0.00000000 2.13188686 -1.31510863 C -0.00000000 -2.13188686 -1.31510863 C 0.00000000 2.13188686 1.31510863 C 0.00000000 -2.13188686 1.31510863 H -0.00000000 3.88751412 -2.35234226 H -0.00000000 -3.88751412 -2.35234226 H 0.00000000 3.88751412 2.35234226 H -0.00000000 -3.88751412 2.35234226} BASIS=AVTZ INT {MULTI occ,6,2,4,1,5,2,3,1 closed,5,0,4,0,4,0,3,0 wf,42,1,0 wf,42,4,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,4,0} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,4,0} Commands initialized (810), CPU time= 0.01 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(10,8)/aug-cc-pVTZ 1Ag,1B1g calculation 64 bit serial version DATE: 18-Jan-22 TIME: 16:43:52 ********************************************************************************************************************************** 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_b1g.wfu assigned. Implementation=df Size= 19.77 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _EV = 0.03674932 _ENULL = 0.00000000 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _AMU2AU = 1822.88839000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _JOULE = 0.00000000 _HERTZ = 0.00000000 _HZ = 0.00000000 _PLANCK = 0.00000000 _TOA = 0.52917721 _TOANG = 0.52917721 _TOCM = 0.21947463D+06 CM-1 _TODEBYE = 2.54158000 _TOE = 0.00000000 _TOEV = 27.21138505 _TOHERTZ = 0.65796839D+16 HZ _TOHZ = 0.65796839D+16 HZ _TOK = 0.31577504D+06 K _TOKCAL = 627.50960000 _TOKELVIN = 0.31577504D+06 K _TOKJ = 2625.50000000 _TOKJOULE = 2625.50000000 _TOKG = 0.00000000 _ANG = 1.88972612 _ANGSTROM = 1.88972612 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 42.00000000 _PROGRAM = MULTI _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(2) = 0.00000000 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.00000000 _HOMO = 1.40000000 _EHOMO = -0.35778326 _LUMO = 2.20000000 _ELUMO = 0.09274428 _ENERGY(1:2) = -262.84845692 -262.58535520 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 209.08204438 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 13-Nov-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/PYRAZINE/molpro.xml _PGROUP = D2h _TIME = 14:26:26 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = -0.00000000 -0.00000000 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = 0.00000000 0.00000000 _TRDMX = -0.00000000 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 19.77 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.01 REAL TIME * 0.17 SEC DISK USED * 31.26 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry N S aug-cc-pVTZ selected for orbital group 1 Library entry N P aug-cc-pVTZ selected for orbital group 1 Library entry N D aug-cc-pVTZ selected for orbital group 1 Library entry N F aug-cc-pVTZ selected for orbital group 1 Library entry C S aug-cc-pVTZ selected for orbital group 2 Library entry C P aug-cc-pVTZ selected for orbital group 2 Library entry C D aug-cc-pVTZ selected for orbital group 2 Library entry C F aug-cc-pVTZ selected for orbital group 2 Library entry H S aug-cc-pVTZ selected for orbital group 3 Library entry H P aug-cc-pVTZ selected for orbital group 3 Library entry H D aug-cc-pVTZ selected for orbital group 3 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group D2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 N 7.00 0.000000000 0.000000000 -2.666201110 2 N 7.00 0.000000000 0.000000000 2.666201110 3 C 6.00 0.000000000 2.131886860 -1.315108630 4 C 6.00 0.000000000 -2.131886860 -1.315108630 5 C 6.00 0.000000000 2.131886860 1.315108630 6 C 6.00 0.000000000 -2.131886860 1.315108630 7 H 1.00 0.000000000 3.887514120 -2.352342260 8 H 1.00 0.000000000 -3.887514120 -2.352342260 9 H 1.00 0.000000000 3.887514120 2.352342260 10 H 1.00 0.000000000 -3.887514120 2.352342260 Bond lengths in Bohr (Angstrom) 1-3 2.523963643 1-4 2.523963643 2-5 2.523963643 2-6 2.523963643 3-5 2.630217260 ( 1.335624041) ( 1.335624041) ( 1.335624041) ( 1.335624041) ( 1.391851034) 3- 7 2.039137239 4- 6 2.630217260 4- 8 2.039137239 5- 9 2.039137239 6-10 2.039137239 ( 1.079064957) ( 1.391851034) ( 1.079064957) ( 1.079064957) ( 1.079064957) Bond angles 1-3-5 122.36465515 1-3-7 117.06053219 1-4-6 122.36465515 1-4-8 117.06053219 2- 5- 3 122.36465515 2- 5- 9 117.06053219 2- 6- 4 122.36465515 2- 6-10 117.06053219 3- 1- 4 115.27068970 3- 5- 9 120.57481266 4- 6-10 120.57481266 5- 2- 6 115.27068970 5-3-7 120.57481266 6-4-8 120.57481266 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 510 NUMBER OF SYMMETRY AOS: 448 NUMBER OF CONTRACTIONS: 368 ( 65Ag + 34B3u + 57B2u + 28B1g + 65B1u + 34B2g + 57B3g + 28Au ) NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF OUTER CORE ORBITALS: 6 ( 2Ag + 0B3u + 1B2u + 0B1g + 2B1u + 0B2g + 1B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 28 ( 6Ag + 2B3u + 5B2u + 1B1g + 6B1u + 2B2g + 5B3g + 1Au ) NUCLEAR REPULSION ENERGY 209.08204438 Eigenvalues of metric 1 0.528E-04 0.121E-03 0.410E-03 0.572E-03 0.901E-03 0.108E-02 0.147E-02 0.228E-02 2 0.245E-02 0.598E-02 0.144E-01 0.155E-01 0.213E-01 0.355E-01 0.490E-01 0.661E-01 3 0.150E-04 0.595E-04 0.636E-04 0.379E-03 0.601E-03 0.881E-03 0.101E-02 0.114E-02 4 0.267E-02 0.464E-02 0.790E-02 0.106E-01 0.472E-01 0.479E-01 0.808E-01 0.962E-01 5 0.412E-05 0.988E-05 0.162E-04 0.723E-04 0.175E-03 0.214E-03 0.397E-03 0.705E-03 6 0.428E-03 0.152E-02 0.297E-02 0.489E-02 0.616E-02 0.958E-02 0.159E-01 0.252E-01 7 0.617E-05 0.716E-05 0.924E-05 0.194E-04 0.123E-03 0.147E-03 0.269E-03 0.386E-03 8 0.412E-03 0.175E-02 0.289E-02 0.398E-02 0.827E-02 0.125E-01 0.141E-01 0.206E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2132.017 MB (compressed) written to integral file ( 64.7%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 294533122. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 10 SEGMENT LENGTH: 31999737 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 411987168. AND WROTE 294317339. INTEGRALS IN 847 RECORDS. CPU TIME: 12.87 SEC, REAL TIME: 15.38 SEC SORT2 READ 294317339. AND WROTE 294533122. INTEGRALS IN 8133 RECORDS. CPU TIME: 4.30 SEC, REAL TIME: 5.36 SEC FILE SIZES: FILE 1: 2165.3 MBYTE, FILE 4: 3552.6 MBYTE, TOTAL: 5717.9 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1556.10 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 9 19.77 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 43.00 42.87 0.01 REAL TIME * 48.22 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=Singlet Space symmetry=4 Number of states: 1 Number of CSFs: 136 (388 determinants, 3136 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: 2003 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 -262.71690606 -262.71690606 0.00000000 0.00000006 0.00000001 0.00000000 0.84E-07 4.12 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.28E-10) Final energy: -262.71690606 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 1.00056 3.1 2.00000 0.00000 1 2 s 0.66031 3 2 s 0.59530 4.1 2.00000 0.00000 1 2 s -0.45627 3 2 s 0.59531 3 1 py 0.38423 3 1 pz 0.49533 7 1 s 0.33747 5.1 2.00000 0.00000 3 1 py -0.39849 3 1 pz 0.67647 7 1 s -0.66960 7 3 s 0.29649 6.1 1.00000 0.00000 1 2 s -0.38443 1 1 pz 0.79933 3 1 pz -0.38782 1.2 1.00000 0.00000 1 1 px 0.54254 3 1 px 0.60570 2.2 1.00000 0.00000 1 1 px 0.86386 3 1 px -0.67208 1.3 2.00000 0.00000 3 1 s 1.00101 2.3 2.00000 0.00000 1 1 py 0.29682 3 2 s 0.90407 7 1 s 0.32309 3.3 2.00000 0.00000 1 1 py -0.60794 3 1 py 0.42401 3 1 pz 0.69523 4.3 2.00000 0.00000 3 4 s 0.31374 3 1 py 0.58882 3 1 pz -0.55503 7 1 s 0.72958 7 3 s -0.41709 1.4 1.00000 0.00000 3 1 px 0.87187 1.5 2.00000 0.00000 1 1 s 0.99935 2.5 2.00000 0.00000 3 1 s 1.00059 3.5 2.00000 0.00000 1 2 s 0.79369 3 2 s 0.44767 7 3 s -0.28305 4.5 2.00000 0.00000 1 2 s -0.25614 3 2 s 0.46099 3 4 s 0.32256 3 1 py 0.51600 7 1 s 0.81811 7 3 s -0.32881 5.5 1.00000 0.00000 1 2 s -0.36643 1 5 s -0.57919 1 1 pz 0.83677 3 2 s 0.31426 3 4 s -0.27080 3 5 s 0.68684 1.6 1.00000 0.00000 1 1 px 0.74670 3 1 px 0.45475 2.6 1.00000 0.00000 1 1 px -0.75404 3 1 px 1.06775 1.7 2.00000 0.00000 3 1 s 1.00030 2.7 2.00000 0.00000 1 1 py 0.51726 1 3 py -0.30027 3 2 s 0.70990 3 5 s 0.27888 3 1 pz -0.35550 7 1 s 0.41210 7 3 s -0.54176 3.7 2.00000 0.00000 1 1 py -0.50829 3 5 s 0.30214 3 1 py 0.68346 7 1 s 0.75644 7 3 s -0.27692 1.8 1.00000 0.00000 3 1 px 1.00942 CI Coefficients of symmetry 1 ============================= 2 20 2 2 20 0 0.92986725 2 22 2 2 00 0 -0.16102398 2 20 0 2 20 2 -0.14818186 2 2a b 2 a0 b 0.09484778 2 2b a 2 b0 a 0.09484778 2 2a b 2 b0 a -0.08003647 2 2b a 2 a0 b -0.08003647 2 ba 2 2 ab 0 -0.06724899 2 ab 2 2 ba 0 -0.06724899 2 ba 2 2 20 0 0.06209318 2 ab 2 2 20 0 -0.06209318 2 b0 a 2 2b a 0.06116334 2 a0 b 2 2a b 0.06116334 2 bb 2 2 aa 0 0.05268896 2 aa 2 2 bb 0 0.05268896 Energy: -262.84845692 CI Coefficients of symmetry 4 ============================= 2 20 2 a 20 b 0.58655176 2 20 2 b 20 a -0.58655176 a 2b 2 2 a0 b -0.15353567 b 2a 2 2 b0 a -0.15353567 a 2a 2 2 b0 b 0.14579369 b 2b 2 2 a0 a 0.14579369 a 22 b 2 20 0 0.14300839 b 22 a 2 20 0 -0.14300839 b 20 a 2 20 2 0.13465384 a 20 b 2 20 2 -0.13465384 2 2a b a 2b 0 0.11082326 2 2b a b 2a 0 0.11082326 2 2b b a 2a 0 -0.07260972 2 2a a b 2b 0 -0.07260972 2 ab 2 b 20 a -0.06741050 2 ba 2 a 20 b -0.06741050 2 aa 2 b 20 b 0.06634562 2 bb 2 a 20 a 0.06634562 2 20 2 b ab a 0.06474951 2 20 2 a ba b 0.06474951 2 22 0 a 20 b -0.06297994 2 22 0 b 20 a 0.06297994 2 20 2 b aa b -0.05708635 2 20 2 a bb a -0.05708635 a b2 2 2 a0 b 0.05479068 b a2 2 2 b0 a 0.05479068 Energy: -262.58535520 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.848456916757 Nuclear energy 209.08204438 Kinetic energy 262.67812453 One electron energy -769.36786777 Two electron energy 297.43736647 Virial ratio 2.00064845 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -262.585355204470 Nuclear energy 209.08204438 Kinetic energy 262.66199432 One electron energy -768.87687202 Two electron energy 297.20947244 Virial ratio 1.99970822 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 State-averaged charge density matrix saved on record 2141.2 (density set 1) No non-zero expectation values PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.61047 1 1 s 0.99879 2.1 2.00000 -11.26214 3 1 s 1.00056 3.1 2.00000 -1.30826 1 2 s 0.66031 3 2 s 0.59530 4.1 2.00000 -0.88671 1 2 s -0.45627 3 2 s 0.59531 3 1 py 0.38423 3 1 pz 0.49533 7 1 s 0.33747 5.1 2.00000 -0.68660 3 1 py -0.39849 3 1 pz 0.67647 7 1 s -0.66960 7 3 s 0.29649 6.1 1.89584 -0.42080 1 2 s -0.38443 1 1 pz 0.79933 3 1 pz -0.38782 1.2 1.94454 -0.56962 1 1 px 0.54461 3 1 px 0.60408 2.2 0.22370 0.07235 1 1 px 0.86255 3 1 px -0.67354 1.3 2.00000 -11.26219 3 1 s 1.00101 2.3 2.00000 -1.04454 1 1 py 0.29682 3 2 s 0.90407 7 1 s 0.32309 3.3 2.00000 -0.70242 1 1 py -0.60794 3 1 py 0.42401 3 1 pz 0.69523 4.3 2.00000 -0.59992 3 4 s 0.31374 3 1 py 0.58882 3 1 pz -0.55503 7 1 s 0.72958 7 3 s -0.41709 1.4 1.86087 -0.34196 3 1 px 0.87187 1.5 2.00000 -15.61047 1 1 s 0.99935 2.5 2.00000 -11.26097 3 1 s 1.00059 3.5 2.00000 -1.22275 1 2 s 0.79369 3 2 s 0.44767 7 3 s -0.28305 4.5 2.00000 -0.66686 1 2 s -0.25614 3 2 s 0.46099 3 4 s 0.32256 3 1 py 0.51600 7 1 s 0.81811 7 3 s -0.32881 5.5 1.59934 -0.44476 1 2 s -0.36643 1 5 s -0.57919 1 1 pz 0.83677 3 2 s 0.31426 3 4 s -0.27080 3 5 s 0.68684 1.6 1.87043 -0.44061 1 1 px 0.74309 3 1 px 0.45984 2.6 0.07522 0.35060 1 1 px -0.75759 3 1 px 1.06556 1.7 2.00000 -11.26098 3 1 s 1.00030 2.7 2.00000 -0.88786 1 1 py 0.51726 1 3 py -0.30027 3 2 s 0.70990 3 5 s 0.27888 3 1 pz -0.35550 7 1 s 0.41210 7 3 s -0.54176 3.7 2.00000 -0.54539 1 1 py -0.50829 3 5 s 0.30214 3 1 py 0.68346 7 1 s 0.75644 7 3 s -0.27692 1.8 0.53006 0.06400 3 1 px 1.00942 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 0.92996501 2 22 2 2 00 0 -0.16102398 2 20 0 2 20 2 -0.14830667 2 2b a 2 b0 a 0.09479953 2 2a b 2 a0 b 0.09479953 2 2a b 2 b0 a -0.08004825 2 2b a 2 a0 b -0.08004825 2 ba 2 2 ab 0 -0.06742373 2 ab 2 2 ba 0 -0.06742373 2 ab 2 2 20 0 -0.06404309 2 ba 2 2 20 0 0.06404309 2 b0 a 2 2b a 0.06119382 2 a0 b 2 2a b 0.06119382 2 aa 2 2 bb 0 0.05268896 2 bb 2 2 aa 0 0.05268896 Energy: -262.84845692 CI Coefficients of symmetry 4 ============================= 2 20 2 a 20 b 0.58635377 2 20 2 b 20 a -0.58635377 b 2a 2 2 b0 a -0.15361312 a 2b 2 2 a0 b -0.15361312 b 2b 2 2 a0 a 0.14586493 a 2a 2 2 b0 b 0.14586493 b 22 a 2 20 0 -0.14323605 a 22 b 2 20 0 0.14323605 b 20 a 2 20 2 0.13483522 a 20 b 2 20 2 -0.13483522 2 2a b a 2b 0 0.11069016 2 2b a b 2a 0 0.11069016 2 2b b a 2a 0 -0.07258250 2 2a a b 2b 0 -0.07258250 2 20 2 b ab a 0.06758521 2 20 2 a ba b 0.06758521 2 bb 2 a 20 a 0.06630126 2 aa 2 b 20 b 0.06630126 2 ba 2 a 20 b -0.06603927 2 ab 2 b 20 a -0.06603927 2 22 0 a 20 b -0.06302400 2 22 0 b 20 a 0.06302400 2 20 2 b aa b -0.05711014 2 20 2 a bb a -0.05711014 a b2 2 2 a0 b 0.05436164 b a2 2 2 b0 a 0.05436164 Energy: -262.58535520 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1616.38 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 19.78 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 50.22 7.22 42.87 0.01 REAL TIME * 55.98 SEC DISK USED * 5.34 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 128 conf 176 CSFs N elec internal: 20454 conf 46746 CSFs N-1 el internal: 30196 conf 117332 CSFs N-2 el internal: 14571 conf 82886 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 ) Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 ) Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 1.97 sec, npass= 1 Memory used: 3.17 MW Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.84845692 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.23D-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= 0.93D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97395907 Zeroth-order valence energy: -21.53025216 Zeroth-order total energy: -134.42216685 First-order energy: -128.42629007 Diagonal Coupling coefficients finished. Storage: 7417671 words, CPU-Time: 0.17 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 1.06732752 -0.02019826 -262.86865517 -0.02019826 -0.87572675 0.67D-01 0.17D+00 4.04 2 1 1 1.23613781 -0.94539247 -263.79384938 -0.92519421 0.00178005 0.25D-03 0.16D-03 7.12 3 1 1 1.23527829 -0.94606699 -263.79452391 -0.00067453 -0.00068852 0.33D-05 0.54D-06 10.22 4 1 1 1.23539991 -0.94611053 -263.79456745 -0.00004354 0.00001956 0.51D-07 0.11D-07 13.29 5 1 1 1.23539710 -0.94610978 -263.79456670 0.00000075 -0.00000554 0.13D-08 0.13D-09 16.35 6 1 1 1.23539794 -0.94611003 -263.79456695 -0.00000025 0.00000030 0.39D-10 0.38D-11 19.43 Energies without level shift correction: 6 1 1 1.23539794 -0.87549065 -263.72394757 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00414537 0.00185665 Space S -0.16517968 0.06581678 Space P -0.70616560 0.16772451 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.9% S 15.2% 10.0% P 0.3% 51.4% 1.3% Initialization: 15.0% Other: 2.8% Total CPU: 19.4 seconds ===================================== gnormi= 1.00185665 gnorms= 0.06581678 gnormp= 0.16772451 gnorm= 1.23539794 ecorri= -0.00414537 ecorrs= -0.16517968 ecorrp= -0.70616560 ecorr= -0.94611003 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9299650 22222/222\222/022\ 0.1748483 222222222222200220 -0.1610229 222220222022220222 -0.1483076 2222/0222\2222/22\ 0.1023391 2222//2222222\\220 0.0912607 2222/\222222220220 -0.0905700 2222/\2222222/\220 0.0821583 2222202222222/\220 0.0562283 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 0.00185665 -0.00414537 0.93715044 Singles 0.06581678 -0.16517962 -0.35700695 Pairs 0.16772451 -0.70616557 -1.52625353 Total 1.23539794 -0.87549056 -0.94611003 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.84845692 Nuclear energy 209.08204438 Kinetic energy 263.16670381 One electron energy -768.86872187 Two electron energy 295.99211054 Virial quotient -1.00238580 Correlation energy -0.94611003 !RSPT2 STATE 1.1 Energy -263.794566951157 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> -263.629127043518 Correlation energy -0.96443818 !RSPT3 STATE 1.1 Energy -263.812895101265 ********************************************************************************************************************************** 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 * 214.02 163.80 7.22 42.87 0.01 REAL TIME * 222.06 SEC DISK USED * 5.34 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 4 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 80 conf 136 CSFs N elec internal: 20234 conf 46526 CSFs N-1 el internal: 25052 conf 112688 CSFs N-2 el internal: 9874 conf 81485 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: 11 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.58535520 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.26D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 112688 Number of internal configurations: 5666 Number of singly external configurations: 4434739 Number of doubly external configurations: 2426130 Total number of contracted configurations: 6866535 Total number of uncontracted configurations: 628909462 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.95D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97395907 Zeroth-order valence energy: -20.78804280 Zeroth-order total energy: -133.67995749 First-order energy: -128.90539772 Diagonal Coupling coefficients finished. Storage: 6773008 words, CPU-Time: 0.16 seconds. Energy denominators for pairs finished in 0 passes. Storage: 646465 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 1.09293169 -0.02787951 -262.61323471 -0.02787951 -0.90577841 0.93D-01 0.17D+00 1.46 2 1 1 1.26542777 -0.98508766 -263.57044287 -0.95720815 0.00253277 0.45D-03 0.15D-03 4.43 3 1 1 1.26550358 -0.98617530 -263.57153051 -0.00108764 -0.00086934 0.13D-04 0.65D-06 7.40 4 1 1 1.26559912 -0.98621652 -263.57157172 -0.00004121 0.00002835 0.52D-06 0.21D-07 10.37 5 1 1 1.26562077 -0.98622341 -263.57157862 -0.00000690 -0.00001173 0.12D-06 0.48D-09 13.34 6 1 1 1.26562178 -0.98622374 -263.57157895 -0.00000033 0.00000073 0.27D-07 0.85D-10 16.30 7 1 1 1.26562392 -0.98622439 -263.57157960 -0.00000065 -0.00000040 0.12D-07 0.18D-10 19.25 8 1 1 1.26562437 -0.98622453 -263.57157973 -0.00000014 0.00000002 0.51D-08 0.84D-11 22.22 Energies without level shift correction: 8 1 1 1.26562437 -0.90653722 -263.49189242 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00426349 0.00254677 Space S -0.19297217 0.09047533 Space P -0.70930157 0.17260227 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.4% S 17.0% 12.2% P 0.2% 60.5% 1.6% Initialization: 1.7% Other: 3.4% Total CPU: 22.2 seconds ===================================== gnormi= 1.00254677 gnorms= 0.09047533 gnormp= 0.17260227 gnorm= 1.26562437 ecorri= -0.00426349 ecorrs= -0.19297217 ecorrp= -0.70930157 ecorr= -0.98622453 Reference coefficients greater than 0.0500000 ============================================= 222220222222/2022\ 0.8292295 222/2/2222222\022\ 0.2526456 222/22222\22220220 0.2025662 222/20222\22220222 -0.1906858 222/2\2222222/022\ -0.1613612 22222/222\22/2\220 0.1487977 22222/222/22\2\220 -0.1257166 222220222222/\/22\ 0.1246956 2222//222222\2022\ 0.1148370 222222222022/2022\ -0.0891295 222/\22222222/022\ 0.0810421 2222/\222222/2022\ 0.0657773 222202222222/2022\ -0.0640643 222220222022/2222\ -0.0634992 222//022222222\22\ -0.0597554 2222/0222\22/2\222 -0.0597383 222/2/22202222\22\ 0.0584442 222/\/222\22220222 0.0572254 222222222222/0022\ -0.0556135 222/22222/222\\220 -0.0506446 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00254677 -0.00426349 0.97694796 Singles 0.09047533 -0.19297212 -0.41986994 Pairs 0.17260227 -0.70930156 -1.54330255 Total 1.26562437 -0.90653717 -0.98622453 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.58535520 Nuclear energy 209.08204438 Kinetic energy 263.30778619 One electron energy -768.42318378 Two electron energy 295.76955967 Virial quotient -1.00100184 Correlation energy -0.98622453 !RSPT2 STATE 1.4 Energy -263.571579733556 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.4|H|1.4> -263.359068985523 Correlation energy -0.97923101 !RSPT3 STATE 1.4 Energy -263.564586216634 ********************************************************************************************************************************** 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 * 374.74 160.72 163.80 7.22 42.87 0.01 REAL TIME * 385.28 SEC DISK USED * 5.34 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 128 conf 176 CSFs N elec internal: 20454 conf 46746 CSFs N-1 el internal: 30196 conf 117332 CSFs N-2 el internal: 14571 conf 82886 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 ) Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 ) Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.84845692 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.23D-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= 0.93D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97395907 Zeroth-order valence energy: -14.15817511 Zeroth-order total energy: -127.05008980 First-order energy: -135.79836712 Diagonal Coupling coefficients finished. Storage: 7417671 words, CPU-Time: 0.18 seconds. Energy denominators for pairs finished in 0 passes. Storage: 679159 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.06274286 -0.01882286 -262.86727978 -0.01882286 -0.86972879 0.63D-01 0.17D+00 1.54 2 1 1 1.23093178 -0.93816872 -263.78662563 -0.91934586 0.00152971 0.19D-03 0.15D-03 4.62 3 1 1 1.23008628 -0.93876032 -263.78721723 -0.00059160 -0.00062211 0.22D-05 0.41D-06 7.70 4 1 1 1.23019804 -0.93879939 -263.78725631 -0.00003907 0.00001399 0.22D-07 0.78D-08 10.81 5 1 1 1.23019563 -0.93879873 -263.78725564 0.00000066 -0.00000440 0.42D-09 0.62D-10 13.90 6 1 1 1.23019627 -0.93879892 -263.78725583 -0.00000019 0.00000017 0.77D-11 0.14D-11 16.98 Energies without level shift correction: 6 1 1 1.23019627 -0.86974003 -263.71819695 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00403650 0.00174805 Space S -0.16090964 0.06165646 Space P -0.70479389 0.16679176 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.5% S 17.4% 11.5% P 0.3% 59.0% 1.5% Initialization: 2.5% Other: 3.3% Total CPU: 17.0 seconds ===================================== gnormi= 1.00174805 gnorms= 0.06165646 gnormp= 0.16679176 gnorm= 1.23019627 ecorri= -0.00403650 ecorrs= -0.16090964 ecorrp= -0.70479389 ecorr= -0.93879892 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9299650 22222/222\222/022\ 0.1748483 222222222222200220 -0.1610229 222220222022220222 -0.1483076 2222/0222\2222/22\ 0.1023391 2222//2222222\\220 0.0912607 2222/\222222220220 -0.0905700 2222/\2222222/\220 0.0821583 2222202222222/\220 0.0562283 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 0.00174805 -0.00403650 0.93008484 Singles 0.06165646 -0.16090960 -0.34737225 Pairs 0.16679176 -0.70479387 -1.52151151 Total 1.23019627 -0.86973998 -0.93879892 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.84845692 Nuclear energy 209.08204438 Kinetic energy 263.17510393 One electron energy -768.88666073 Two electron energy 296.01736052 Virial quotient -1.00232603 Correlation energy -0.93879892 !RSPT2 STATE 1.1 Energy -263.787255833156 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> -263.632158036459 Correlation energy -0.96410615 !RSPT3 STATE 1.1 Energy -263.812563065565 ********************************************************************************************************************************** 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 * 536.06 161.32 160.72 163.80 7.22 42.87 0.01 REAL TIME * 548.61 SEC DISK USED * 5.34 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 4 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 80 conf 136 CSFs N elec internal: 20234 conf 46526 CSFs N-1 el internal: 25052 conf 112688 CSFs N-2 el internal: 9874 conf 81485 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: 11 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.58535520 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.26D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 112688 Number of internal configurations: 5666 Number of singly external configurations: 4434739 Number of doubly external configurations: 2426130 Total number of contracted configurations: 6866535 Total number of uncontracted configurations: 628909462 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.95D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97395907 Zeroth-order valence energy: -13.76050968 Zeroth-order total energy: -126.65242437 First-order energy: -135.93293083 Diagonal Coupling coefficients finished. Storage: 6773008 words, CPU-Time: 0.16 seconds. Energy denominators for pairs finished in 0 passes. Storage: 646465 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 1.07431460 -0.02229438 -262.60764959 -0.02229438 -0.88486590 0.74D-01 0.17D+00 1.46 2 1 1 1.24357247 -0.95809011 -263.54344531 -0.93579573 0.00190228 0.24D-03 0.11D-03 4.44 3 1 1 1.24324401 -0.95879272 -263.54414793 -0.00070261 -0.00063045 0.31D-05 0.33D-06 7.40 4 1 1 1.24333872 -0.95882706 -263.54418226 -0.00003434 0.00001234 0.46D-07 0.63D-08 10.37 5 1 1 1.24334082 -0.95882777 -263.54418298 -0.00000071 -0.00000517 0.13D-08 0.56D-10 13.33 6 1 1 1.24334131 -0.95882792 -263.54418313 -0.00000015 0.00000017 0.42D-10 0.17D-11 16.28 Energies without level shift correction: 6 1 1 1.24334131 -0.88582553 -263.47118073 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00379721 0.00191242 Space S -0.17870952 0.07283716 Space P -0.70331880 0.16859173 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.6% S 17.2% 11.9% P 0.3% 58.8% 1.5% Initialization: 2.3% Other: 3.3% Total CPU: 16.3 seconds ===================================== gnormi= 1.00191242 gnorms= 0.07283716 gnormp= 0.16859173 gnorm= 1.24334131 ecorri= -0.00379721 ecorrs= -0.17870952 ecorrp= -0.70331880 ecorr= -0.95882792 Reference coefficients greater than 0.0500000 ============================================= 222220222222/2022\ 0.8292295 222/2/2222222\022\ 0.2526456 222/22222\22220220 0.2025662 222/20222\22220222 -0.1906858 222/2\2222222/022\ -0.1613612 22222/222\22/2\220 0.1487977 22222/222/22\2\220 -0.1257166 222220222222/\/22\ 0.1246956 2222//222222\2022\ 0.1148370 222222222022/2022\ -0.0891295 222/\22222222/022\ 0.0810421 2222/\222222/2022\ 0.0657773 222202222222/2022\ -0.0640643 222220222022/2222\ -0.0634992 222//022222222\22\ -0.0597554 2222/0222\22/2\222 -0.0597383 222/2/22202222\22\ 0.0584442 222/\/222\22220222 0.0572254 222222222222/0022\ -0.0556135 222/22222/222\\220 -0.0506446 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00191242 -0.00379721 0.95060753 Singles 0.07283716 -0.17870945 -0.38687447 Pairs 0.16859173 -0.70331878 -1.52256098 Total 1.24334131 -0.88582544 -0.95882792 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.58535520 Nuclear energy 209.08204438 Kinetic energy 263.29362843 One electron energy -768.46073743 Two electron energy 295.83450992 Virial quotient -1.00095162 Correlation energy -0.95882792 !RSPT2 STATE 1.4 Energy -263.544183126081 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.4|H|1.4> -263.372023160910 Correlation energy -0.97809674 !RSPT3 STATE 1.4 Energy -263.563451945322 ********************************************************************************************************************************** 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 * 690.56 154.49 161.32 160.72 163.80 7.22 42.87 0.01 REAL TIME * 705.07 SEC DISK USED * 5.34 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.563451945322 RS3 RS3 RS3 RS3 MULTI -263.56345195 -263.81256307 -263.56458622 -263.81289510 -262.58535520 ********************************************************************************************************************************** Molpro calculation terminated