Working directory : /state/partition2/1195987/molpro.A7GRK0EJDT/ Global scratch directory : /state/partition2/1195987/molpro.A7GRK0EJDT/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1195987/molpro.A7GRK0EJDT/ id : irsamc Nodes nprocs compute-14-3.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.00 sec ***,pyrazine, CASPT3(10,8)/aug-cc-pVTZ 1Ag,1B3u calculation memory,2000,m file,2,pyrazine_sa2cas8_avtz_b3u.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,42,2,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,2,0} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,2,0} 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,1B3u calculation 64 bit serial version DATE: 21-Jan-22 TIME: 18:26:04 ********************************************************************************************************************************** SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1 ********************************************************************************************************************************** Memory per process: 2000 MW Total memory per node: 2000 MW GA preallocation disabled GA check disabled Variable memory set to 2000.0 MW Permanent file 2 pyrazine_sa2cas8_avtz_b3u.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) = -262.85107378 -262.67611111 _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 = 0.33206486 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 19.77 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.02 REAL TIME * 0.18 SEC DISK USED * 31.26 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry N S aug-cc-pVTZ selected for orbital group 1 Library entry N P aug-cc-pVTZ selected for orbital group 1 Library entry N D aug-cc-pVTZ selected for orbital group 1 Library entry N F aug-cc-pVTZ selected for orbital group 1 Library entry C S aug-cc-pVTZ selected for orbital group 2 Library entry C P aug-cc-pVTZ selected for orbital group 2 Library entry C D aug-cc-pVTZ selected for orbital group 2 Library entry C F aug-cc-pVTZ selected for orbital group 2 Library entry H S aug-cc-pVTZ selected for orbital group 3 Library entry H P aug-cc-pVTZ selected for orbital group 3 Library entry H D aug-cc-pVTZ selected for orbital group 3 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group D2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 N 7.00 0.000000000 0.000000000 -2.666201110 2 N 7.00 0.000000000 0.000000000 2.666201110 3 C 6.00 0.000000000 2.131886860 -1.315108630 4 C 6.00 0.000000000 -2.131886860 -1.315108630 5 C 6.00 0.000000000 2.131886860 1.315108630 6 C 6.00 0.000000000 -2.131886860 1.315108630 7 H 1.00 0.000000000 3.887514120 -2.352342260 8 H 1.00 0.000000000 -3.887514120 -2.352342260 9 H 1.00 0.000000000 3.887514120 2.352342260 10 H 1.00 0.000000000 -3.887514120 2.352342260 Bond lengths in Bohr (Angstrom) 1-3 2.523963643 1-4 2.523963643 2-5 2.523963643 2-6 2.523963643 3-5 2.630217260 ( 1.335624041) ( 1.335624041) ( 1.335624041) ( 1.335624041) ( 1.391851034) 3- 7 2.039137239 4- 6 2.630217260 4- 8 2.039137239 5- 9 2.039137239 6-10 2.039137239 ( 1.079064957) ( 1.391851034) ( 1.079064957) ( 1.079064957) ( 1.079064957) Bond angles 1-3-5 122.36465515 1-3-7 117.06053219 1-4-6 122.36465515 1-4-8 117.06053219 2- 5- 3 122.36465515 2- 5- 9 117.06053219 2- 6- 4 122.36465515 2- 6-10 117.06053219 3- 1- 4 115.27068970 3- 5- 9 120.57481266 4- 6-10 120.57481266 5- 2- 6 115.27068970 5-3-7 120.57481266 6-4-8 120.57481266 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 510 NUMBER OF SYMMETRY AOS: 448 NUMBER OF CONTRACTIONS: 368 ( 65Ag + 34B3u + 57B2u + 28B1g + 65B1u + 34B2g + 57B3g + 28Au ) NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF OUTER CORE ORBITALS: 6 ( 2Ag + 0B3u + 1B2u + 0B1g + 2B1u + 0B2g + 1B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 28 ( 6Ag + 2B3u + 5B2u + 1B1g + 6B1u + 2B2g + 5B3g + 1Au ) NUCLEAR REPULSION ENERGY 209.08204438 Eigenvalues of metric 1 0.528E-04 0.121E-03 0.410E-03 0.572E-03 0.901E-03 0.108E-02 0.147E-02 0.228E-02 2 0.245E-02 0.598E-02 0.144E-01 0.155E-01 0.213E-01 0.355E-01 0.490E-01 0.661E-01 3 0.150E-04 0.595E-04 0.636E-04 0.379E-03 0.601E-03 0.881E-03 0.101E-02 0.114E-02 4 0.267E-02 0.464E-02 0.790E-02 0.106E-01 0.472E-01 0.479E-01 0.808E-01 0.962E-01 5 0.412E-05 0.988E-05 0.162E-04 0.723E-04 0.175E-03 0.214E-03 0.397E-03 0.705E-03 6 0.428E-03 0.152E-02 0.297E-02 0.489E-02 0.616E-02 0.958E-02 0.159E-01 0.252E-01 7 0.617E-05 0.716E-05 0.924E-05 0.194E-04 0.123E-03 0.147E-03 0.269E-03 0.386E-03 8 0.412E-03 0.175E-02 0.289E-02 0.398E-02 0.827E-02 0.125E-01 0.141E-01 0.206E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2132.017 MB (compressed) written to integral file ( 64.7%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 294533122. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 10 SEGMENT LENGTH: 31999737 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 411987168. AND WROTE 294317339. INTEGRALS IN 847 RECORDS. CPU TIME: 13.09 SEC, REAL TIME: 16.08 SEC SORT2 READ 294317339. AND WROTE 294533122. INTEGRALS IN 8133 RECORDS. CPU TIME: 4.41 SEC, REAL TIME: 5.97 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 * 44.72 44.58 0.02 REAL TIME * 165.50 SEC DISK USED * 5.34 GB ********************************************************************************************************************************** PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019) Number of closed-shell orbitals: 16 ( 5 0 4 0 4 0 3 0 ) Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 ) Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 ) State symmetry 1 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 176 (396 determinants, 3136 intermediate states) State symmetry 2 Number of active electrons: 10 Spin symmetry=Singlet Space symmetry=2 Number of states: 1 Number of CSFs: 144 (392 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: 2007 Second-order MCSCF: L-BFGS accelerated ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 4 4 0 -262.76359245 -262.76359245 -0.00000000 0.00000000 0.00000000 0.00000000 0.20E-08 3.83 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.24E-09) Final energy: -262.76359245 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.99874 2.1 2.00000 0.00000 3 1 s 1.00057 3.1 2.00000 0.00000 1 2 s 0.65333 3 2 s 0.60803 4.1 2.00000 0.00000 1 2 s -0.50592 3 2 s 0.58951 3 1 py 0.34953 3 1 pz 0.47681 7 1 s 0.33182 5.1 2.00000 0.00000 3 1 py -0.45150 3 1 pz 0.57180 7 1 s -0.64153 7 3 s 0.29113 6.1 1.00000 0.00000 1 2 s -0.29155 1 1 pz 0.77829 3 1 pz -0.54905 7 1 s 0.31262 1.2 1.00000 0.00000 1 1 px 0.49770 3 1 px 0.63899 2.2 1.00000 0.00000 1 1 px 0.83710 3 1 px -0.56800 1.3 2.00000 0.00000 3 1 s 1.00103 2.3 2.00000 0.00000 1 1 py 0.28359 3 2 s 0.90837 7 1 s 0.32995 3.3 2.00000 0.00000 1 1 py -0.60297 3 1 py 0.43624 3 1 pz 0.69040 4.3 2.00000 0.00000 3 4 s 0.30995 3 1 py 0.58962 3 1 pz -0.56392 7 1 s 0.72748 7 3 s -0.41790 1.4 1.00000 0.00000 3 1 px 0.87688 1.5 2.00000 0.00000 1 1 s 0.99931 2.5 2.00000 0.00000 3 1 s 1.00062 3.5 2.00000 0.00000 1 2 s 0.78021 3 2 s 0.46052 7 3 s -0.28875 4.5 2.00000 0.00000 3 2 s 0.44713 3 4 s 0.32552 3 1 py 0.52991 7 1 s 0.81728 7 3 s -0.33223 5.5 1.00000 0.00000 1 2 s -0.37917 1 5 s -0.58403 1 1 pz 0.80914 3 2 s 0.33949 3 5 s 0.68760 1.6 1.00000 0.00000 1 1 px 0.74829 3 1 px 0.44282 2.6 1.00000 0.00000 1 1 px -0.77867 3 1 px 1.08521 1.7 2.00000 0.00000 3 1 s 1.00036 2.7 2.00000 0.00000 1 1 py 0.49964 1 3 py -0.29742 3 2 s 0.71857 3 5 s 0.28026 3 1 pz -0.35860 7 1 s 0.42727 7 3 s -0.55258 3.7 2.00000 0.00000 1 1 py -0.50852 3 5 s 0.28896 3 1 py 0.69307 7 1 s 0.75065 7 3 s -0.26888 1.8 1.00000 0.00000 3 1 px 1.17811 CI Coefficients of symmetry 1 ============================= 2 20 2 2 20 0 0.93464975 2 22 2 2 00 0 -0.16211913 2 20 0 2 20 2 -0.14579408 2 2a b 2 a0 b 0.09480737 2 2b a 2 b0 a 0.09480737 2 2b a 2 a0 b -0.07956870 2 2a b 2 b0 a -0.07956870 2 ab 2 2 ba 0 -0.07032007 2 ba 2 2 ab 0 -0.07032007 2 b0 a 2 2b a 0.06134017 2 a0 b 2 2a b 0.06134017 2 aa 2 2 bb 0 0.05212181 2 bb 2 2 aa 0 0.05212181 Energy: -262.85107378 CI Coefficients of symmetry 2 ============================= b 2a 2 2 20 0 -0.63542983 a 2b 2 2 20 0 0.63542983 2 22 2 a b0 0 -0.20044750 2 22 2 b a0 0 0.20044750 2 20 2 b 2a 0 0.08788389 2 20 2 a 2b 0 -0.08788389 b 2a 0 2 20 2 0.08375212 a 2b 0 2 20 2 -0.08375212 2 2b a a 20 b 0.06235817 2 2a b b 20 a 0.06235817 a 20 b 2 2b a 0.05509084 b 20 a 2 2a b 0.05509084 2 2a b a 20 b -0.05091705 2 2b a b 20 a -0.05091705 a 22 b 2 a0 b -0.05045995 b 22 a 2 b0 a -0.05045995 Energy: -262.67611111 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -262.851073784228 Nuclear energy 209.08204438 Kinetic energy 262.58797239 One electron energy -769.27797113 Two electron energy 297.34485297 Virial ratio 2.00100196 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -262.676111110707 Nuclear energy 209.08204438 Kinetic energy 262.64253183 One electron energy -769.27343828 Two electron energy 297.51528279 Virial ratio 2.00012785 !MCSCF STATE 1.2 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|DMX|1.2> 0.332064861620 au = 0.843969410996 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.58447 1 1 s 0.99874 2.1 2.00000 -11.27276 3 1 s 1.00057 3.1 2.00000 -1.30200 1 2 s 0.65333 3 2 s 0.60803 4.1 2.00000 -0.89490 1 2 s -0.50592 3 2 s 0.58951 3 1 py 0.34953 3 1 pz 0.47681 7 1 s 0.33182 5.1 2.00000 -0.71424 3 1 py -0.45150 3 1 pz 0.57180 7 1 s -0.64153 7 3 s 0.29113 6.1 1.56210 -0.34952 1 2 s -0.29155 1 1 pz 0.77829 3 1 pz -0.54905 7 1 s 0.31262 1.2 1.95840 -0.56903 1 1 px 0.52547 3 1 px 0.61960 2.2 0.59663 0.00745 1 1 px 0.81995 3 1 px -0.58910 1.3 2.00000 -11.27279 3 1 s 1.00103 2.3 2.00000 -1.04673 1 1 py 0.28359 3 2 s 0.90837 7 1 s 0.32995 3.3 2.00000 -0.69596 1 1 py -0.60297 3 1 py 0.43624 3 1 pz 0.69040 4.3 2.00000 -0.60295 3 4 s 0.30995 3 1 py 0.58962 3 1 pz -0.56392 7 1 s 0.72748 7 3 s -0.41790 1.4 1.90545 -0.35325 3 1 px 0.87688 1.5 2.00000 -15.58448 1 1 s 0.99931 2.5 2.00000 -11.27156 3 1 s 1.00062 3.5 2.00000 -1.21480 1 2 s 0.78021 3 2 s 0.46052 7 3 s -0.28875 4.5 2.00000 -0.67247 3 2 s 0.44713 3 4 s 0.32552 3 1 py 0.52991 7 1 s 0.81728 7 3 s -0.33223 5.5 1.93541 -0.46564 1 2 s -0.37917 1 5 s -0.58403 1 1 pz 0.80914 3 2 s 0.33949 3 5 s 0.68760 1.6 1.88599 -0.43407 1 1 px 0.74637 3 1 px 0.44548 2.6 0.05848 0.36555 1 1 px -0.78050 3 1 px 1.08412 1.7 2.00000 -11.27156 3 1 s 1.00036 2.7 2.00000 -0.88462 1 1 py 0.49964 1 3 py -0.29742 3 2 s 0.71857 3 5 s 0.28026 3 1 pz -0.35860 7 1 s 0.42727 7 3 s -0.55258 3.7 2.00000 -0.54646 1 1 py -0.50852 3 5 s 0.28896 3 1 py 0.69307 7 1 s 0.75065 7 3 s -0.26888 1.8 0.09754 0.15456 3 1 px 1.17811 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 0.93398174 2 22 2 2 00 0 -0.16211913 2 20 0 2 20 2 -0.14611128 2 2a b 2 a0 b 0.09446941 2 2b a 2 b0 a 0.09446941 2 2a b 2 b0 a -0.07958621 2 2b a 2 a0 b -0.07958621 2 ba 2 2 ab 0 -0.06882770 2 ab 2 2 ba 0 -0.06882770 2 a0 b 2 2a b 0.06143978 2 b0 a 2 2b a 0.06143978 2 aa 2 2 bb 0 0.05212181 2 bb 2 2 aa 0 0.05212181 Energy: -262.85107378 CI Coefficients of symmetry 2 ============================= a 2b 2 2 20 0 0.63416585 b 2a 2 2 20 0 -0.63416585 2 22 2 b a0 0 0.20037593 2 22 2 a b0 0 -0.20037593 2 20 2 b 2a 0 0.08917471 2 20 2 a 2b 0 -0.08917471 b 2a 0 2 20 2 0.08376920 a 2b 0 2 20 2 -0.08376920 2 2b a a 20 b 0.06272142 2 2a b b 20 a 0.06272142 a 20 b 2 2b a 0.05608265 b 20 a 2 2a b 0.05608265 2 2a b a 20 b -0.05094353 2 2b a b 20 a -0.05094353 b 22 a 2 b0 a -0.05043910 a 22 b 2 a0 b -0.05043910 Energy: -262.67611111 ********************************************************************************************************************************** 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 * 51.82 7.10 44.58 0.02 REAL TIME * 173.30 SEC DISK USED * 5.34 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 128 conf 176 CSFs N elec internal: 20454 conf 46746 CSFs N-1 el internal: 30196 conf 117332 CSFs N-2 el internal: 14571 conf 82886 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 ) Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 ) Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 2.02 sec, npass= 1 Memory used: 3.17 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.85107378 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.18D-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= 0.46D-01 FXMAX= 0.58D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97367239 Zeroth-order valence energy: -21.58154442 Zeroth-order total energy: -134.47317243 First-order energy: -128.37790135 Diagonal Coupling coefficients finished. Storage: 7417671 words, CPU-Time: 0.22 seconds. Energy denominators for pairs finished in 0 passes. Storage: 679159 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.06617902 -0.01985371 -262.87092749 -0.01985371 -0.87306324 0.66D-01 0.17D+00 4.31 2 1 1 1.23536379 -0.94500998 -263.79608377 -0.92515628 0.00098325 0.87D-04 0.15D-03 7.53 3 1 1 1.23513518 -0.94558094 -263.79665472 -0.00057095 -0.00051691 0.12D-05 0.19D-06 10.76 4 1 1 1.23518872 -0.94560003 -263.79667381 -0.00001909 0.00000484 0.41D-08 0.47D-08 13.96 5 1 1 1.23518844 -0.94559997 -263.79667375 0.00000006 -0.00000252 0.71D-10 0.14D-10 17.17 Energies without level shift correction: 5 1 1 1.23518844 -0.87504343 -263.72611722 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00418882 0.00188127 Space S -0.16466741 0.06542040 Space P -0.70618721 0.16788678 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.2% S 14.6% 9.7% P 0.3% 48.1% 1.2% Initialization: 17.7% Other: 3.1% Total CPU: 17.2 seconds ===================================== gnormi= 1.00188127 gnorms= 0.06542040 gnormp= 0.16788678 gnorm= 1.23518844 ecorri= -0.00418882 ecorrs= -0.16466741 ecorrp= -0.70618721 ecorr= -0.94559997 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9339817 22222/222\222/022\ 0.1740557 222222222222200220 -0.1621189 222220222022220222 -0.1461117 2222/0222\2222/22\ 0.1033766 2222//2222222\\220 0.0902778 2222/\2222222/\220 0.0855336 2222202222222/\220 0.0525093 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 0.00188127 -0.00418880 0.93654687 Singles 0.06542040 -0.16466743 -0.35588978 Pairs 0.16788678 -0.70618722 -1.52625706 Total 1.23518844 -0.87504346 -0.94559997 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.85107378 Nuclear energy 209.08204438 Kinetic energy 263.15124831 One electron energy -768.86012895 Two electron energy 295.98141082 Virial quotient -1.00245268 Correlation energy -0.94559997 !RSPT2 STATE 1.1 Energy -263.796673751627 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> -263.630695412581 Correlation energy -0.96297984 !RSPT3 STATE 1.1 Energy -263.814053620919 ********************************************************************************************************************************** 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 * 224.25 172.43 7.10 44.58 0.02 REAL TIME * 348.20 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: 2 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 96 conf 144 CSFs N elec internal: 20399 conf 46691 CSFs N-1 el internal: 27316 conf 115302 CSFs N-2 el internal: 11528 conf 82693 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: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.67611111 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.11D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 115302 Number of internal configurations: 5694 Number of singly external configurations: 4517556 Number of doubly external configurations: 2426130 Total number of contracted configurations: 6949380 Total number of uncontracted configurations: 638358667 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.39D-01 FXMAX= 0.58D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97367239 Zeroth-order valence energy: -20.88236787 Zeroth-order total energy: -133.77399589 First-order energy: -128.90211522 Diagonal Coupling coefficients finished. Storage: 7052845 words, CPU-Time: 0.20 seconds. Energy denominators for pairs finished in 0 passes. Storage: 660951 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 1.08635011 -0.02590503 -262.70201615 -0.02590503 -0.90206603 0.86D-01 0.17D+00 1.67 2 1 1 1.26199436 -0.98556066 -263.66167177 -0.95965563 0.00095209 0.15D-03 0.16D-03 4.79 3 1 1 1.26158651 -0.98620279 -263.66231390 -0.00064213 -0.00056821 0.19D-05 0.27D-06 7.91 4 1 1 1.26165571 -0.98622740 -263.66233851 -0.00002460 0.00000663 0.92D-08 0.79D-08 11.04 5 1 1 1.26165649 -0.98622766 -263.66233877 -0.00000027 -0.00000324 0.26D-09 0.33D-10 14.17 6 1 1 1.26165682 -0.98622776 -263.66233887 -0.00000009 0.00000005 0.31D-11 0.12D-11 17.27 Energies without level shift correction: 6 1 1 1.26165682 -0.90773071 -263.58384182 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00835425 0.00601730 Space S -0.19346122 0.08573440 Space P -0.70591524 0.16990512 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.0% S 16.8% 12.2% P 0.3% 58.0% 1.6% Initialization: 2.5% Other: 3.5% Total CPU: 17.3 seconds ===================================== gnormi= 1.00601730 gnorms= 0.08573440 gnormp= 0.16990512 gnorm= 1.26165682 ecorri= -0.00835425 ecorrs= -0.19346122 ecorrp= -0.70591524 ecorr= -0.98622776 Reference coefficients greater than 0.0500000 ============================================= 222/2\222222220220 0.8968459 222222222222/\0220 -0.2833744 222220222222/2\220 -0.1261121 222/2\222022220222 -0.1184675 22222/222\22/2022\ -0.1136649 222/20222\2222/22\ -0.0975710 222/22222\222/022\ -0.0893345 222//\222\2222/22\ -0.0834984 222/\2222222220220 0.0635787 222/\22222222/\220 -0.0626366 2222//222222\2\220 -0.0599239 222/\0222222220222 -0.0586687 222/\/222\2222/22\ -0.0554876 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00601730 -0.00835425 0.96807433 Singles 0.08573440 -0.19346120 -0.42038198 Pairs 0.16990512 -0.70591522 -1.53392011 Total 1.26165682 -0.90773068 -0.98622776 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.67611111 Nuclear energy 209.08204438 Kinetic energy 263.20607503 One electron energy -768.73730368 Two electron energy 295.99292044 Virial quotient -1.00173349 Correlation energy -0.98622776 !RSPT2 STATE 1.2 Energy -263.662338866594 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.2|H|1.2> -263.452942002226 Correlation energy -0.98009397 !RSPT3 STATE 1.2 Energy -263.656205081891 ********************************************************************************************************************************** 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 * 394.50 170.25 172.43 7.10 44.58 0.02 REAL TIME * 520.83 SEC DISK USED * 5.34 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 128 conf 176 CSFs N elec internal: 20454 conf 46746 CSFs N-1 el internal: 30196 conf 117332 CSFs N-2 el internal: 14571 conf 82886 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 10 ( 3 0 3 0 2 0 2 0 ) Number of active orbitals: 8 ( 1 2 0 1 1 2 0 1 ) Number of external orbitals: 344 ( 59 32 53 27 60 32 54 27 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.85107378 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.18D-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= 0.46D-01 FXMAX= 0.58D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97367239 Zeroth-order valence energy: -14.20546318 Zeroth-order total energy: -127.09709119 First-order energy: -135.75398259 Diagonal Coupling coefficients finished. Storage: 7417671 words, CPU-Time: 0.22 seconds. Energy denominators for pairs finished in 0 passes. Storage: 679159 words, CPU-time: 0.00 seconds. A level shift of 0.30 is applied. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.06228236 -0.01868471 -262.86975849 -0.01868471 -0.86768273 0.62D-01 0.17D+00 1.73 2 1 1 1.23055252 -0.93825262 -263.78932641 -0.91956792 0.00091423 0.72D-04 0.14D-03 4.93 3 1 1 1.23032266 -0.93878025 -263.78985404 -0.00052763 -0.00048079 0.10D-05 0.17D-06 8.13 4 1 1 1.23037308 -0.93879804 -263.78987182 -0.00001778 0.00000390 0.28D-08 0.38D-08 11.32 5 1 1 1.23037276 -0.93879796 -263.78987174 0.00000008 -0.00000220 0.46D-10 0.11D-10 14.50 Energies without level shift correction: 5 1 1 1.23037276 -0.86968613 -263.72075992 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00408160 0.00177375 Space S -0.16077773 0.06163586 Space P -0.70482680 0.16696315 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.1% S 17.1% 11.4% P 0.4% 56.7% 1.4% Initialization: 3.2% Other: 3.6% Total CPU: 14.5 seconds ===================================== gnormi= 1.00177375 gnorms= 0.06163586 gnormp= 0.16696315 gnorm= 1.23037276 ecorri= -0.00408160 ecorrs= -0.16077773 ecorrp= -0.70482680 ecorr= -0.93879796 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9339817 22222/222\222/022\ 0.1740557 222222222222200220 -0.1621189 222220222022220222 -0.1461117 2222/0222\2222/22\ 0.1033766 2222//2222222\\220 0.0902778 2222/\2222222/\220 0.0855336 2222202222222/\220 0.0525093 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 0.00177375 -0.00408159 0.92998607 Singles 0.06163586 -0.16077775 -0.34710871 Pairs 0.16696315 -0.70482681 -1.52167532 Total 1.23037276 -0.86968614 -0.93879796 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.85107378 Nuclear energy 209.08204438 Kinetic energy 263.14951339 One electron energy -768.86226180 Two electron energy 295.99034568 Virial quotient -1.00243344 Correlation energy -0.93879796 !RSPT2 STATE 1.1 Energy -263.789871742716 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> -263.633694821516 Correlation energy -0.96291578 !RSPT3 STATE 1.1 Energy -263.813989566345 ********************************************************************************************************************************** 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 * 563.27 168.77 170.25 172.43 7.10 44.58 0.02 REAL TIME * 697.92 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: 2 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 96 conf 144 CSFs N elec internal: 20399 conf 46691 CSFs N-1 el internal: 27316 conf 115302 CSFs N-2 el internal: 11528 conf 82693 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: 6 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -262.67611111 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.11D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 115302 Number of internal configurations: 5694 Number of singly external configurations: 4517556 Number of doubly external configurations: 2426130 Total number of contracted configurations: 6949380 Total number of uncontracted configurations: 638358667 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.39D-01 FXMAX= 0.58D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 209.08204438 Core energy: -321.97367239 Zeroth-order valence energy: -13.75870493 Zeroth-order total energy: -126.65033294 First-order energy: -136.02577817 Diagonal Coupling coefficients finished. Storage: 7052845 words, CPU-Time: 0.17 seconds. Energy denominators for pairs finished in 0 passes. Storage: 660951 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 1.07351477 -0.02205443 -262.69816554 -0.02205443 -0.88556544 0.74D-01 0.17D+00 1.53 2 1 1 1.24438426 -0.96293350 -263.63904461 -0.94087906 0.00088454 0.11D-03 0.14D-03 4.57 3 1 1 1.24387196 -0.96343020 -263.63954132 -0.00049671 -0.00048967 0.12D-05 0.19D-06 7.66 4 1 1 1.24393216 -0.96345119 -263.63956230 -0.00002099 0.00000544 0.33D-08 0.47D-08 10.72 5 1 1 1.24393207 -0.96345118 -263.63956229 0.00000001 -0.00000243 0.65D-10 0.12D-10 13.76 Energies without level shift correction: 5 1 1 1.24393207 -0.89027156 -263.56638267 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00723676 0.00422347 Space S -0.18204767 0.07295894 Space P -0.70098713 0.16674966 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.6% S 16.9% 11.8% P 0.4% 57.5% 1.5% Initialization: 3.0% Other: 3.3% Total CPU: 13.8 seconds ===================================== gnormi= 1.00422347 gnorms= 0.07295894 gnormp= 0.16674966 gnorm= 1.24393207 ecorri= -0.00723676 ecorrs= -0.18204767 ecorrp= -0.70098713 ecorr= -0.96345118 Reference coefficients greater than 0.0500000 ============================================= 222/2\222222220220 0.8968459 222222222222/\0220 -0.2833744 222220222222/2\220 -0.1261121 222/2\222022220222 -0.1184675 22222/222\22/2022\ -0.1136649 222/20222\2222/22\ -0.0975710 222/22222\222/022\ -0.0893345 222//\222\2222/22\ -0.0834984 222/\2222222220220 0.0635787 222/\22222222/\220 -0.0626366 2222//222222\2\220 -0.0599239 222/\0222222220222 -0.0586687 222/\/222\2222/22\ -0.0554876 RESULTS FOR STATE 1.2 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00422347 -0.00723674 0.94778800 Singles 0.07295894 -0.18204769 -0.39402372 Pairs 0.16674966 -0.70098715 -1.51721547 Total 1.24393207 -0.89027159 -0.96345118 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -262.67611111 Nuclear energy 209.08204438 Kinetic energy 263.20570255 One electron energy -768.77799851 Two electron energy 296.05639184 Virial quotient -1.00164837 Correlation energy -0.96345118 !RSPT2 STATE 1.2 Energy -263.639562294416 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.2|H|1.2> -263.463462403175 Correlation energy -0.97941175 !RSPT3 STATE 1.2 Energy -263.655522860674 ********************************************************************************************************************************** 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 * 722.46 159.19 168.77 170.25 172.43 7.10 44.58 0.02 REAL TIME * 862.04 SEC DISK USED * 5.34 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -263.655522860674 RS3 RS3 RS3 RS3 MULTI -263.65552286 -263.81398957 -263.65620508 -263.81405362 -262.67611111 ********************************************************************************************************************************** Molpro calculation terminated