Working directory : /state/partition2/1198863/molpro.ytQMAgduT9/ Global scratch directory : /state/partition2/1198863/molpro.ytQMAgduT9/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1198863/molpro.ytQMAgduT9/ id : irsamc Nodes nprocs compute-14-5.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.01 sec ***,Glyoxal, CASPT3(14,12)/aug-cc-pVTZ 1Ag and triplet 1Bu calculation memory,8000,m file,2,glyoxal_sa2cas12_avtz_3bu.wfu GEOMTYP=xyz BOHR GEOMETRY={ 6 CC3/aug-cc-pVTZ S0 optimised geometry C 1.21360282 0.75840215 0.00000000 C -1.21360282 -0.75840215 0.00000000 O 3.25581408 -0.26453186 0.00000000 O -3.25581408 0.26453186 0.00000000 H 0.96135276 2.81883243 0.00000000 H -0.96135276 -2.81883243 0.00000000} BASIS=AVTZ INT {MULTI occ,8,2,8,2 closed,4,0,4,0 wf,30,1,0 wf,30,3,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,30,1,0} {RS3,shift=0.3 wf,30,3,2} {RS3,shift=0.3,ipea=0.25 wf,30,1,0} {RS3,shift=0.3,ipea=0.25 wf,30,3,2} 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 * Glyoxal, CASPT3(14,12)/aug-cc-pVTZ 1Ag and triplet 1Bu calculation 64 bit serial version DATE: 10-Feb-22 TIME: 14:26:25 ********************************************************************************************************************************** SHA1: 1987c3f1b0c3ae76932bc24993909f2d7ae6b1f1 ********************************************************************************************************************************** Memory per process: 8000 MW Total memory per node: 8000 MW GA preallocation disabled GA check disabled Variable memory set to 8000.0 MW Permanent file 2 glyoxal_sa2cas12_avtz_3bu.wfu assigned. Implementation=df Size= 24.85 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 = 30.00000000 _PROGRAM = NEVPT2 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.00000000 _HOMO = 7.10000000 _EHOMO = -0.43490371 _LUMO = 2.20000000 _ELUMO = 0.04980614 _ENERGC = -227.22884750 _ENERGY = -227.23823908 _ENERGY_METHOD = NEVPT2 _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 101.97681114 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2143.20000000 _STATUS = -1.00000000 _VERSION = 0.20190010D+07 _DATE = 30-Sep-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/GLYOXAL/molpro.xml _PGROUP = C2h _TIME = 14:13:16 _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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.01 REAL TIME * 0.47 SEC DISK USED * 36.33 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry C S aug-cc-pVTZ selected for orbital group 1 Library entry C P aug-cc-pVTZ selected for orbital group 1 Library entry C D aug-cc-pVTZ selected for orbital group 1 Library entry C F aug-cc-pVTZ selected for orbital group 1 Library entry O S aug-cc-pVTZ selected for orbital group 2 Library entry O P aug-cc-pVTZ selected for orbital group 2 Library entry O D aug-cc-pVTZ selected for orbital group 2 Library entry O 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 C2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 1.213602820 0.758402150 0.000000000 2 C 6.00 -1.213602820 -0.758402150 0.000000000 3 O 8.00 3.255814080 -0.264531860 0.000000000 4 O 8.00 -3.255814080 0.264531860 0.000000000 5 H 1.00 0.961352760 2.818832430 0.000000000 6 H 1.00 -0.961352760 -2.818832430 0.000000000 Bond lengths in Bohr (Angstrom) 1-2 2.862170942 1-3 2.284079863 1-5 2.075813824 2-4 2.284079863 2-6 2.075813824 ( 1.514595636) ( 1.208683011) ( 1.098473370) ( 1.208683011) ( 1.098473370) Bond angles 1-2-4 121.39192499 1-2-6 115.02224591 2-1-3 121.39192499 2-1-5 115.02224591 3-1-5 123.58582910 4-2-6 123.58582910 NUCLEAR CHARGE: 30 NUMBER OF PRIMITIVE AOS: 322 NUMBER OF SYMMETRY AOS: 282 NUMBER OF CONTRACTIONS: 230 ( 76Ag + 39Au + 76Bu + 39Bg ) NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0Au + 0Bu + 0Bg ) NUMBER OF OUTER CORE ORBITALS: 4 ( 2Ag + 0Au + 2Bu + 0Bg ) NUMBER OF VALENCE ORBITALS: 18 ( 7Ag + 2Au + 7Bu + 2Bg ) NUCLEAR REPULSION ENERGY 101.97681114 Eigenvalues of metric 1 0.467E-04 0.153E-03 0.248E-03 0.539E-03 0.871E-03 0.126E-02 0.188E-02 0.225E-02 2 0.330E-02 0.537E-02 0.906E-02 0.177E-01 0.224E-01 0.428E-01 0.463E-01 0.571E-01 3 0.370E-04 0.498E-04 0.130E-03 0.498E-03 0.697E-03 0.919E-03 0.160E-02 0.209E-02 4 0.177E-02 0.481E-02 0.613E-02 0.102E-01 0.163E-01 0.231E-01 0.340E-01 0.486E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 645.399 MB (compressed) written to integral file ( 66.5%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 90426458. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 15995454 RECORD LENGTH: 524288 Memory used in sort: 16.55 MW SORT1 READ 121299936. AND WROTE 90426445. INTEGRALS IN 260 RECORDS. CPU TIME: 1.67 SEC, REAL TIME: 2.30 SEC SORT2 READ 90426445. AND WROTE 90426458. INTEGRALS IN 2462 RECORDS. CPU TIME: 1.29 SEC, REAL TIME: 1.73 SEC FILE SIZES: FILE 1: 676.6 MBYTE, FILE 4: 1090.6 MBYTE, TOTAL: 1767.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 508.30 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 9.03 8.91 0.01 REAL TIME * 12.11 SEC DISK USED * 1.67 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: 8 ( 4 0 4 0 ) Number of active orbitals: 12 ( 4 2 4 2 ) Number of external orbitals: 210 ( 68 37 68 37 ) State symmetry 1 Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 42756 (156832 determinants, 627264 intermediate states) State symmetry 2 Number of active electrons: 14 Spin symmetry=Triplet Space symmetry=3 Number of states: 1 Number of CSFs: 70840 (114376 determinants, 457380 intermediate states) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state 1.1) Wavefunction dump at record 2142.2 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: 1268 ( 32 closed/active, 544 closed/virtual, 0 active/active, 692 active/virtual ) Total number of variables: 272476 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 22 70 0 -226.75533284 -226.75533284 -0.00000000 0.00006820 0.00000001 0.00000003 0.32E-05 6.35 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.11E-07) Final energy: -226.75533284 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.99812 2.1 2.00000 0.00000 1 1 s 1.00032 3.1 2.00000 0.00000 3 2 s 0.90660 3 1 px 0.25023 4.1 2.00000 0.00000 1 2 s -0.51833 1 1 py -0.50885 5 1 s -0.77627 5 3 s 0.41010 5.1 1.00000 0.00000 1 2 s -0.62433 1 1 py 0.46597 3 1 px 0.62023 6.1 1.00000 0.00000 1 1 px 0.74063 3 1 py 0.51546 7.1 1.00000 0.00000 1 1 px -0.36129 3 1 px 0.51994 3 1 py 0.70197 8.1 1.00000 0.00000 1 2 s -0.88809 1 1 px -1.11165 1 1 py 0.43019 3 2 s 0.66261 3 4 s 0.51870 3 5 s 0.41702 3 1 px -0.98258 3 1 py 0.78213 5 2 s -0.26613 1.2 1.00000 0.00000 1 1 pz 0.57244 3 1 pz 0.66509 2.2 1.00000 0.00000 1 1 pz 0.69686 3 1 pz -0.78516 1.3 2.00000 0.00000 3 1 s 0.99826 2.3 2.00000 0.00000 1 1 s 1.00007 3.3 2.00000 0.00000 3 2 s 0.92135 4.3 2.00000 0.00000 1 2 s 0.52977 1 1 py 0.52238 5 1 s 0.72987 5 3 s -0.35367 5.3 1.00000 0.00000 1 2 s -0.49107 1 1 px -0.45805 1 1 py 0.29743 3 1 px 0.67029 3 1 py -0.30661 6.3 1.00000 0.00000 3 1 px 0.37939 3 1 py 0.83819 5 1 s -0.25479 7.3 1.00000 0.00000 1 2 s -1.05316 1 1 px 0.63196 1 1 py 0.81643 3 1 px -0.77137 3 1 py -0.42109 5 3 s -0.29360 8.3 1.00000 0.00000 1 2 s -0.54023 1 5 s -0.72885 1 1 px -1.32893 3 2 s 0.62246 3 4 s 0.48521 3 5 s 0.58428 3 1 px -0.81979 3 1 py 0.92491 3 3 py -0.33231 1.4 1.00000 0.00000 1 1 pz 0.49206 3 1 pz 0.78251 2.4 1.00000 0.00000 1 1 pz 1.05282 3 1 pz -0.81335 CI Coefficients of symmetry 1 ============================= 2220 20 2200 20 0.94281250 2220 22 2200 00 -0.13185994 2220 02 2200 20 -0.08902744 2220 ba 2200 ab 0.08232958 2220 ab 2200 ba 0.08232958 2220 bb 2200 aa -0.07351821 2220 aa 2200 bb -0.07351821 2220 20 2200 02 -0.05980011 2220 00 2200 22 -0.05898003 Energy: -226.85560903 CI Coefficients of symmetry 3 ============================= 2220 2a 2200 a0 0.90172085 2220 a0 2200 2a -0.31775865 2220 a2 2200 a0 -0.11671587 2220 a2 2200 0a 0.11458397 2220 0a 2200 a2 -0.07965498 2220 2a 2200 0a -0.07631979 22b0 aa 22a0 20 -0.05433647 Energy: -226.65505665 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -226.855609028052 Nuclear energy 101.97681114 Kinetic energy 226.72993806 One electron energy -511.88198784 Two electron energy 183.04956767 Virial ratio 2.00055428 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -226.655056650822 Nuclear energy 101.97681114 Kinetic energy 227.20226084 One electron energy -511.74718314 Two electron energy 183.11531535 Virial ratio 1.99759155 !MCSCF STATE 1.3 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 2142.2 (density set 1) No non-zero expectation values PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.60738 3 1 s 0.99812 2.1 2.00000 -11.31151 1 1 s 1.00032 3.1 2.00000 -1.18589 3 2 s 0.90811 3 1 px 0.25027 4.1 2.00000 -0.76955 1 2 s -0.51918 1 1 py -0.50924 5 1 s -0.77724 5 3 s 0.41116 5.1 1.98401 -0.96839 1 2 s -0.60750 1 1 py 0.45132 3 1 px 0.63729 6.1 1.98577 -0.77674 1 2 s -0.25464 1 1 px 0.71751 3 1 py 0.52999 7.1 1.98833 -0.46766 1 2 s 0.26044 1 1 px -0.37955 3 1 px 0.51882 3 1 py 0.68803 5 1 s -0.25002 8.1 0.01909 1.02781 1 2 s -0.88847 1 1 px -1.11561 1 1 py 0.43022 3 2 s 0.66148 3 4 s 0.51910 3 5 s 0.41668 3 1 px -0.97951 3 1 py 0.78016 5 2 s -0.26592 1.2 1.88634 -0.55366 1 1 pz 0.58259 3 1 pz 0.65352 2.2 0.51094 -0.00195 1 1 pz 0.68839 3 1 pz -0.79482 1.3 2.00000 -20.60736 3 1 s 0.99826 2.3 2.00000 -11.31109 1 1 s 1.00007 3.3 2.00000 -1.17953 3 2 s 0.92195 4.3 2.00000 -0.78636 1 2 s 0.53022 1 1 py 0.52255 5 1 s 0.73030 5 3 s -0.35374 5.3 1.98144 -0.96271 1 2 s -0.48349 1 1 px -0.45678 1 1 py 0.29287 3 1 px 0.67591 3 1 py -0.31028 6.3 1.99116 -0.54575 3 1 px 0.38320 3 1 py 0.84164 5 1 s -0.25426 7.3 0.02979 0.64136 1 2 s -1.06322 1 1 px 0.61366 1 1 py 0.81983 3 1 px -0.77652 3 1 py -0.40661 5 3 s -0.29496 8.3 0.01825 0.99777 1 2 s -0.52810 1 5 s -0.72718 1 1 px -1.33890 3 2 s 0.61882 3 4 s 0.48502 3 5 s 0.58389 3 1 px -0.80847 3 1 py 0.92703 3 3 py -0.33519 1.4 1.50105 -0.45351 1 1 pz 0.46402 3 1 pz 0.80376 2.4 0.10384 0.29423 1 1 pz 1.06548 3 1 pz -0.79235 Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 2220 20 2200 20 0.94127293 2220 22 2200 00 -0.13194561 2220 02 2200 20 -0.08921826 2220 ba 2200 ab 0.08227215 2220 ab 2200 ba 0.08227215 2220 bb 2200 aa -0.07355254 2220 aa 2200 bb -0.07355254 2220 00 2200 22 -0.05899733 2220 20 2200 02 -0.05802982 Energy: -226.85560903 CI Coefficients of symmetry 3 ============================= 2220 2a 2200 a0 0.90505808 2220 a0 2200 2a -0.31707585 2220 a2 2200 0a 0.11076395 2220 a2 2200 a0 -0.10728839 2220 0a 2200 a2 -0.08001149 22b0 aa 22a0 20 -0.05544026 2220 2a 2200 0a -0.05345984 Energy: -226.65505665 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 541.67 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 18.58 9.54 8.91 0.01 REAL TIME * 22.62 SEC DISK USED * 1.67 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: 30 Maximum number of shells: 8 Maximum number of spin couplings: 429 Reference space: 14786 conf 42756 CSFs N elec internal: 514426 conf 2312310 CSFs N-1 el internal: 729448 conf 6047736 CSFs N-2 el internal: 484337 conf 6754235 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 10 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 4 ( 2 0 2 0 ) Number of active orbitals: 12 ( 4 2 4 2 ) Number of external orbitals: 210 ( 68 37 68 37 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 0.78 sec, npass= 1 Memory used: 2.04 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -226.85560903 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.59D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 6047736 Number of internal configurations: 579642 Number of singly external configurations: 318008712 Number of doubly external configurations: 1443632 Total number of contracted configurations: 320031986 Total number of uncontracted configurations:38730269050 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D+00 FXMAX= 0.86D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 101.97681114 Core energy: -230.62695605 Zeroth-order valence energy: -17.24341647 Zeroth-order total energy: -145.89356139 First-order energy: -80.96204764 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 42.77 seconds. Energy denominators for pairs finished in 0 passes. Storage: 9592483 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 1.04648457 -0.01394537 -226.86955440 -0.01394537 -0.55340790 0.46D-01 0.73D-01 176.11 2 1 1 1.12190260 -0.59362636 -227.44923538 -0.57968099 -0.00046790 0.54D-03 0.34D-03 426.04 3 1 1 1.12350819 -0.59757070 -227.45317973 -0.00394434 -0.00266733 0.24D-04 0.54D-05 674.34 4 1 1 1.12383772 -0.59777314 -227.45338217 -0.00020244 -0.00000819 0.90D-06 0.34D-06 923.73 5 1 1 1.12391692 -0.59780146 -227.45341049 -0.00002831 -0.00008115 0.56D-07 0.14D-07 1176.17 6 1 1 1.12392837 -0.59780508 -227.45341411 -0.00000363 -0.00000127 0.33D-08 0.10D-08 1431.06 7 1 1 1.12393222 -0.59780629 -227.45341532 -0.00000121 -0.00000353 0.25D-09 0.62D-10 1684.80 8 1 1 1.12393280 -0.59780643 -227.45341546 -0.00000014 -0.00000011 0.18D-10 0.49D-11 1932.43 9 1 1 1.12393303 -0.59780648 -227.45341551 -0.00000005 -0.00000019 0.16D-11 0.37D-12 2181.97 Energies without level shift correction: 9 1 1 1.12393303 -0.56062658 -227.41623560 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00638183 0.00258449 Space S -0.16949777 0.04787684 Space P -0.38474698 0.07347169 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.4% S 16.3% 30.8% P 0.2% 44.1% 0.0% Initialization: 2.3% Other: 1.8% Total CPU: 2182.0 seconds ===================================== gnormi= 1.00258449 gnorms= 0.04787684 gnormp= 0.07347169 gnorm= 1.12393303 ecorri= -0.00638183 ecorrs= -0.16949777 ecorrp= -0.38474698 ecorr= -0.59780648 Reference coefficients greater than 0.0500000 ============================================= 2222202022220020 0.9412729 2222202222220000 -0.1319455 222220//222200\\ -0.1273971 222220/\222200/\ -0.0909915 2222200222220020 -0.0892186 22222020222200/\ 0.0661763 2222200022220022 -0.0589975 2222202022220002 -0.0580303 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 0.00258449 -0.00638182 0.58419632 Singles 0.04787684 -0.16949774 -0.36147718 Pairs 0.07347169 -0.38474697 -0.82052562 Total 1.12393303 -0.56062653 -0.59780648 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -226.85560903 Nuclear energy 101.97681114 Kinetic energy 227.15058826 One electron energy -511.56667225 Two electron energy 182.13644560 Virial quotient -1.00133316 Correlation energy -0.59780648 !RSPT2 STATE 1.1 Energy -227.453415512379 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> -227.406046797193 Correlation energy -0.61865520 !RSPT3 STATE 1.1 Energy -227.474264228478 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 541.67 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 15769.19 15750.62 9.54 8.91 0.01 REAL TIME * 15896.34 SEC DISK USED * 12.54 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: 3 Triplet Number of electrons: 30 Maximum number of shells: 7 Maximum number of spin couplings: 1001 Reference space: 14660 conf 70840 CSFs N elec internal: 511654 conf 4187898 CSFs N-1 el internal: 728808 conf 11830204 CSFs N-2 el internal: 482033 conf 13823267 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 10 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 4 ( 2 0 2 0 ) Number of active orbitals: 12 ( 4 2 4 2 ) Number of external orbitals: 210 ( 68 37 68 37 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -226.65505665 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.73D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions:11830204 Number of internal configurations: 1047228 Number of singly external configurations: 621895244 Number of doubly external configurations: 1443632 Total number of contracted configurations: 624386104 Total number of uncontracted configurations:79230675651 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D+00 FXMAX= 0.86D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 101.97681114 Core energy: -230.62695605 Zeroth-order valence energy: -16.60079555 Zeroth-order total energy: -145.25094046 First-order energy: -81.40411619 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 83.16 seconds. Energy denominators for pairs finished in 0 passes. Storage:25594790 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 1.05592097 -0.01677629 -226.67183294 -0.01677629 -0.56956743 0.56D-01 0.75D-01 336.00 2 1 1 1.13317033 -0.61297462 -227.26803127 -0.59619833 -0.00020183 0.75D-03 0.37D-03 1000.26 3 1 1 1.13535185 -0.61754494 -227.27260159 -0.00457032 -0.00304852 0.36D-04 0.64D-05 1659.59 4 1 1 1.13573097 -0.61778472 -227.27284137 -0.00023978 0.00001011 0.20D-05 0.42D-06 2312.58 5 1 1 1.13584338 -0.61782455 -227.27288120 -0.00003983 -0.00010249 0.17D-06 0.18D-07 2961.27 6 1 1 1.13585611 -0.61782868 -227.27288533 -0.00000413 0.00000041 0.19D-07 0.14D-08 3613.35 7 1 1 1.13586232 -0.61783062 -227.27288727 -0.00000194 -0.00000512 0.24D-08 0.86D-10 4260.98 8 1 1 1.13586286 -0.61783074 -227.27288739 -0.00000012 0.00000010 0.41D-09 0.75D-11 4909.12 9 1 1 1.13586331 -0.61783086 -227.27288751 -0.00000012 -0.00000034 0.61D-10 0.64D-12 5564.25 Energies without level shift correction: 9 1 1 1.13586331 -0.57707186 -227.23212851 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00619102 0.00280589 Space S -0.18431521 0.05759885 Space P -0.38656563 0.07545857 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.4% S 11.1% 61.7% P 0.2% 20.7% 0.0% Initialization: 1.7% Other: 1.3% Total CPU: 5564.3 seconds ===================================== gnormi= 1.00280589 gnorms= 0.05759885 gnormp= 0.07545857 gnorm= 1.13586331 ecorri= -0.00619102 ecorrs= -0.18431521 ecorrp= -0.38656563 ecorr= -0.61783086 Reference coefficients greater than 0.0500000 ============================================= 2222202/222200/0 0.9050582 222220/02222002/ -0.3170757 222220/22222000/ 0.1107638 222220/2222200/0 -0.1072882 2222200/222200/2 -0.0800112 2222202/2222000/ -0.0534603 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00280589 -0.00619102 0.60457423 Singles 0.05759885 -0.18431520 -0.39466703 Pairs 0.07545857 -0.38656562 -0.82773805 Total 1.13586331 -0.57707183 -0.61783086 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -226.65505665 Nuclear energy 101.97681114 Kinetic energy 227.52674671 One electron energy -511.30982219 Two electron energy 182.06012354 Virial quotient -0.99888427 Correlation energy -0.61783086 !RSPT2 STATE 1.3 Energy -227.272887508338 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.3|H|1.3> -227.210077846579 Correlation energy -0.63042823 !RSPT3 STATE 1.3 Energy -227.285484879581 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 541.67 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 54167.48 38398.28 15750.62 9.54 8.91 0.01 REAL TIME * 54520.41 SEC DISK USED * 23.89 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: 30 Maximum number of shells: 8 Maximum number of spin couplings: 429 Reference space: 14786 conf 42756 CSFs N elec internal: 514426 conf 2312310 CSFs N-1 el internal: 729448 conf 6047736 CSFs N-2 el internal: 484337 conf 6754235 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 10 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 4 ( 2 0 2 0 ) Number of active orbitals: 12 ( 4 2 4 2 ) Number of external orbitals: 210 ( 68 37 68 37 ) Molecular orbitals read from record 2142.2 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 -226.85560903 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.59D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 6047736 Number of internal configurations: 579642 Number of singly external configurations: 318008712 Number of doubly external configurations: 1443632 Total number of contracted configurations: 320031986 Total number of uncontracted configurations:38730269050 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D+00 FXMAX= 0.86D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 101.97681114 Core energy: -230.62695605 Zeroth-order valence energy: -11.85472527 Zeroth-order total energy: -140.50487018 First-order energy: -86.35073884 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 43.93 seconds. Energy denominators for pairs finished in 0 passes. Storage: 9592483 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 1.04474548 -0.01342364 -226.86903267 -0.01342364 -0.55056348 0.45D-01 0.73D-01 178.17 2 1 1 1.11962859 -0.59004139 -227.44565041 -0.57661774 -0.00047451 0.50D-03 0.33D-03 435.54 3 1 1 1.12112844 -0.59384360 -227.44945262 -0.00380221 -0.00257753 0.21D-04 0.51D-05 691.73 4 1 1 1.12144688 -0.59403699 -227.44964602 -0.00019339 -0.00000992 0.77D-06 0.32D-06 946.86 5 1 1 1.12151998 -0.59406311 -227.44967214 -0.00002612 -0.00007641 0.46D-07 0.13D-07 1199.63 6 1 1 1.12153077 -0.59406651 -227.44967554 -0.00000340 -0.00000135 0.26D-08 0.91D-09 1452.75 7 1 1 1.12153423 -0.59406760 -227.44967663 -0.00000109 -0.00000323 0.18D-09 0.54D-10 1702.75 8 1 1 1.12153476 -0.59406773 -227.44967675 -0.00000012 -0.00000012 0.13D-10 0.42D-11 1950.67 9 1 1 1.12153496 -0.59406777 -227.44967680 -0.00000005 -0.00000017 0.10D-11 0.31D-12 2205.71 Energies without level shift correction: 9 1 1 1.12153496 -0.55760729 -227.41321631 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00624291 0.00244933 Space S -0.16746242 0.04608531 Space P -0.38390196 0.07300032 ===================================== Analysis of CPU times by interactions ===================================== I S P I 4.5% S 16.2% 30.6% P 0.2% 44.4% 0.0% Initialization: 2.3% Other: 1.8% Total CPU: 2205.7 seconds ===================================== gnormi= 1.00244933 gnorms= 0.04608531 gnormp= 0.07300032 gnorm= 1.12153496 ecorri= -0.00624291 ecorrs= -0.16746242 ecorrp= -0.38390196 ecorr= -0.59406777 Reference coefficients greater than 0.0500000 ============================================= 2222202022220020 0.9412729 2222202222220000 -0.1319455 222220//222200\\ -0.1273971 222220/\222200/\ -0.0909915 2222200222220020 -0.0892186 22222020222200/\ 0.0661763 2222200022220022 -0.0589975 2222202022220002 -0.0580303 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 0.00244933 -0.00624290 0.58076550 Singles 0.04608531 -0.16746240 -0.35682468 Pairs 0.07300032 -0.38390194 -0.81800860 Total 1.12153496 -0.55760724 -0.59406777 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -226.85560903 Nuclear energy 101.97681114 Kinetic energy 227.14102340 One electron energy -511.55269409 Two electron energy 182.12620615 Virial quotient -1.00135886 Correlation energy -0.59406777 !RSPT2 STATE 1.1 Energy -227.449676800694 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> -227.407473025427 Correlation energy -0.61893478 !RSPT3 STATE 1.1 Energy -227.474543803105 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 541.67 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 70233.31 16065.83 38398.28 15750.62 9.54 8.91 0.01 REAL TIME * 70693.34 SEC DISK USED * 23.89 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: 3 Triplet Number of electrons: 30 Maximum number of shells: 7 Maximum number of spin couplings: 1001 Reference space: 14660 conf 70840 CSFs N elec internal: 511654 conf 4187898 CSFs N-1 el internal: 728808 conf 11830204 CSFs N-2 el internal: 482033 conf 13823267 CSFs Number of electrons in valence space: 22 Maximum number of open shell orbitals in reference space: 10 Maximum number of open shell orbitals in internal spaces: 14 Number of core orbitals: 4 ( 2 0 2 0 ) Number of closed-shell orbitals: 4 ( 2 0 2 0 ) Number of active orbitals: 12 ( 4 2 4 2 ) Number of external orbitals: 210 ( 68 37 68 37 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -226.65505665 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.73D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions:11830204 Number of internal configurations: 1047228 Number of singly external configurations: 621895244 Number of doubly external configurations: 1443632 Total number of contracted configurations: 624386104 Total number of uncontracted configurations:79230675651 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.33D+00 FXMAX= 0.86D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 101.97681114 Core energy: -230.62695605 Zeroth-order valence energy: -11.45291831 Zeroth-order total energy: -140.10306322 First-order energy: -86.55199343 Diagonal Coupling coefficients finished. Storage:******** words, CPU-Time: 82.31 seconds. Energy denominators for pairs finished in 0 passes. Storage:25594790 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 1.04934654 -0.01480396 -226.66986061 -0.01480396 -0.56064367 0.49D-01 0.74D-01 336.41 2 1 1 1.12496196 -0.60148724 -227.25654389 -0.58668328 -0.00029760 0.60D-03 0.34D-03 995.79 3 1 1 1.12676704 -0.60562867 -227.26068532 -0.00414143 -0.00278646 0.26D-04 0.56D-05 1653.64 4 1 1 1.12711426 -0.60584139 -227.26089804 -0.00021272 -0.00000202 0.10D-05 0.35D-06 2311.39 5 1 1 1.12720205 -0.60587252 -227.26092917 -0.00003112 -0.00008648 0.64D-07 0.14D-07 2969.71 6 1 1 1.12721367 -0.60587620 -227.26093285 -0.00000369 -0.00000083 0.41D-08 0.10D-08 3628.06 7 1 1 1.12721787 -0.60587752 -227.26093417 -0.00000132 -0.00000381 0.32D-09 0.59D-10 4281.63 8 1 1 1.12721843 -0.60587765 -227.26093430 -0.00000013 -0.00000007 0.26D-10 0.46D-11 4928.77 9 1 1 1.12721867 -0.60587771 -227.26093436 -0.00000006 -0.00000021 0.24D-11 0.33D-12 5584.05 Energies without level shift correction: 9 1 1 1.12721867 -0.56771211 -227.22276876 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00581955 0.00240775 Space S -0.17796154 0.05086553 Space P -0.38393102 0.07394540 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.4% S 11.1% 62.0% P 0.2% 20.4% 0.0% Initialization: 1.7% Other: 1.3% Total CPU: 5584.1 seconds ===================================== gnormi= 1.00240775 gnorms= 0.05086553 gnormp= 0.07394540 gnorm= 1.12721867 ecorri= -0.00581955 ecorrs= -0.17796154 ecorrp= -0.38393102 ecorr= -0.60587771 Reference coefficients greater than 0.0500000 ============================================= 2222202/222200/0 0.9050582 222220/02222002/ -0.3170757 222220/22222000/ 0.1107638 222220/2222200/0 -0.1072882 2222200/222200/2 -0.0800112 2222202/2222000/ -0.0534603 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00240775 -0.00581954 0.59345611 Singles 0.05086553 -0.17796151 -0.37985071 Pairs 0.07394540 -0.38393101 -0.81948312 Total 1.12721867 -0.56771206 -0.60587771 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -226.65505665 Nuclear energy 101.97681114 Kinetic energy 227.53366147 One electron energy -511.33722977 Two electron energy 182.09948428 Virial quotient -0.99880138 Correlation energy -0.60587771 !RSPT2 STATE 1.3 Energy -227.260934358720 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.3|H|1.3> -227.213392910321 Correlation energy -0.62936707 !RSPT3 STATE 1.3 Energy -227.284423719122 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 541.67 500 700 610 900 950 970 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 11 24.85 500 610 700 1000 520 2100 2140 2141 1001 2142 VAR BASINP GEOM BASIS MCVARS RHF MCSCF MCSCF BASIS MCSCF 2143 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 109014.54 38781.23 16065.83 38398.28 15750.62 9.54 8.91 0.01 REAL TIME * 109686.30 SEC DISK USED * 23.89 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -227.284423719122 RS3 RS3 RS3 RS3 MULTI -227.28442372 -227.47454380 -227.28548488 -227.47426423 -226.65505665 ********************************************************************************************************************************** Molpro calculation terminated