Working directory : /state/partition1/1195038/molpro.aAUAnzbfxr/ Global scratch directory : /state/partition1/1195038/molpro.aAUAnzbfxr/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195038/molpro.aAUAnzbfxr/ id : irsamc Nodes nprocs compute-14-4.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 ***,furan, CASPT3(6,6)/aug-cc-pVTZ 1A1 and triplet 1B1 calculation including 3py memory,2000,m file,2,furan_sa2cas6_avtz_3b1.wfu GEOMTYP=xyz BOHR GEOMETRY={ 9 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 2.06365826 -0.60051250 C 0.00000000 -2.06365826 -0.60051250 C 0.00000000 1.35348578 1.86336416 C 0.00000000 -1.35348578 1.86336416 O 0.00000000 0.00000000 -2.13945332 H 0.00000000 3.86337287 -1.53765695 H 0.00000000 -3.86337287 -1.53765695 H 0.00000000 2.59168789 3.47168051 H 0.00000000 -2.59168789 3.47168051} BASIS=AVTZ INT {MULTI occ,9,3,7,2 closed,9,0,6,0 wf,36,1,0 wf,36,2,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,36,1,0} {RS3,shift=0.3 wf,36,2,2} {RS3,shift=0.3,ipea=0.25 wf,36,1,0} {RS3,shift=0.3,ipea=0.25 wf,36,2,2} 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 * furan, CASPT3(6,6)/aug-cc-pVTZ 1A1 and triplet 1B1 calculation includi 64 bit serial version DATE: 12-Jan-22 TIME: 11:10:43 ********************************************************************************************************************************** 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 furan_sa2cas6_avtz_3b1.wfu assigned. Implementation=df Size= 15.07 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 = 36.00000000 _PROGRAM = MULTI _DMX(2) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(1:2) = 0.39495991 0.10479516 _ENERGY(1:2) = -228.75308133 -228.53100142 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 161.10822978 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2140.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 09-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/FURAN/molpro.xml _PGROUP = C2v _TIME = 22:37:39 _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) = -2.44818556 -2.44818556 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = 1.90664048 1.90664048 _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 6 15.07 500 610 700 1000 520 2140 VAR BASINP GEOM BASIS MCVARS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.01 REAL TIME * 0.17 SEC DISK USED * 26.56 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 C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 2.063658260 -0.600512500 2 C 6.00 0.000000000 -2.063658260 -0.600512500 3 C 6.00 0.000000000 1.353485780 1.863364160 4 C 6.00 0.000000000 -1.353485780 1.863364160 5 O 8.00 0.000000000 0.000000000 -2.139453320 6 H 1.00 0.000000000 3.863372870 -1.537656950 7 H 1.00 0.000000000 -3.863372870 -1.537656950 8 H 1.00 0.000000000 2.591687890 3.471680510 9 H 1.00 0.000000000 -2.591687890 3.471680510 Bond lengths in Bohr (Angstrom) 1-3 2.564182744 1-5 2.574300733 1-6 2.029091520 2-4 2.564182744 2-5 2.574300733 ( 1.356907073) ( 1.362261282) ( 1.073748991) ( 1.356907073) ( 1.362261282) 2-7 2.029091520 3-4 2.706971560 3-8 2.029735438 4-9 2.029735438 ( 1.073748991) ( 1.432467660) ( 1.074089738) ( 1.074089738) Bond angles 1-3-4 106.07876840 1-3-8 126.32946675 1-5-2 106.57368368 2-4-3 106.07876840 2-4-9 126.32946675 3-1-5 110.63438976 3-1-6 133.58558920 3-4-9 127.59176485 4-2-5 110.63438976 4-2-7 133.58558920 4-3-8 127.59176485 5-1-6 115.78002104 5-2-7 115.78002104 NUCLEAR CHARGE: 36 NUMBER OF PRIMITIVE AOS: 443 NUMBER OF SYMMETRY AOS: 390 NUMBER OF CONTRACTIONS: 322 ( 111A1 + 57B1 + 103B2 + 51A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 5 ( 3A1 + 0B1 + 2B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 24 ( 10A1 + 3B1 + 9B2 + 2A2 ) NUCLEAR REPULSION ENERGY 161.10822978 Eigenvalues of metric 1 0.151E-04 0.254E-04 0.480E-04 0.622E-04 0.115E-03 0.240E-03 0.428E-03 0.561E-03 2 0.146E-02 0.290E-02 0.310E-02 0.465E-02 0.576E-02 0.962E-02 0.146E-01 0.162E-01 3 0.388E-05 0.582E-05 0.939E-05 0.136E-04 0.243E-04 0.619E-04 0.897E-04 0.125E-03 4 0.280E-03 0.195E-02 0.224E-02 0.266E-02 0.363E-02 0.418E-02 0.696E-02 0.744E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2044.985 MB (compressed) written to integral file ( 61.6%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 345495793. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31999968 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 415286534. AND WROTE 341365129. INTEGRALS IN 983 RECORDS. CPU TIME: 6.47 SEC, REAL TIME: 8.59 SEC SORT2 READ 341365129. AND WROTE 345495793. INTEGRALS IN 7801 RECORDS. CPU TIME: 3.91 SEC, REAL TIME: 5.10 SEC FILE SIZES: FILE 1: 2077.4 MBYTE, FILE 4: 4123.0 MBYTE, TOTAL: 6200.4 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1727.10 500 700 610 900 950 970 1000 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 6 15.07 500 610 700 1000 520 2140 VAR BASINP GEOM BASIS MCVARS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 29.03 28.91 0.01 REAL TIME * 34.21 SEC DISK USED * 5.79 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: 15 ( 9 0 6 0 ) Number of active orbitals: 6 ( 0 3 1 2 ) Number of external orbitals: 301 ( 102 54 96 49 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 56 (104 determinants, 400 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Triplet Space symmetry=2 Number of states: 1 Number of CSFs: 48 (60 determinants, 225 intermediate states) Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2140.2 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: 1856 ( 6 closed/active, 1494 closed/virtual, 0 active/active, 356 active/virtual ) Total number of variables: 2020 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 9 8 0 -228.64204137 -228.64204137 -0.00000000 0.00000010 0.00000000 0.00000000 0.42E-06 3.95 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.27E-10) Final energy: -228.64204137 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 0.99861 2.1 2.00000 0.00000 1 1 s 1.00052 3.1 2.00000 0.00000 3 1 s 1.00066 4.1 2.00000 0.00000 1 2 s 0.38314 3 4 s -0.31037 5 2 s 0.79516 5.1 2.00000 0.00000 1 2 s 0.31826 1 1 pz 0.30275 3 2 s 0.76866 5 2 s -0.33156 6.1 2.00000 0.00000 1 2 s -0.60829 3 2 s 0.33808 3 1 pz 0.35631 3 1 py -0.27502 6 1 s -0.49230 6 3 s 0.27406 8 1 s 0.27378 7.1 2.00000 0.00000 1 1 py 0.45722 3 1 pz 0.35518 5 1 pz -0.41530 6 1 s 0.44639 8 1 s 0.42586 8.1 2.00000 0.00000 3 1 pz 0.35068 3 1 py 0.51319 5 1 pz 0.61635 8 1 s 0.54328 8 3 s -0.26642 9.1 2.00000 0.00000 1 1 pz -0.54057 3 1 pz 0.31587 3 1 py -0.64315 5 1 pz 0.36647 6 1 s 0.42266 1.2 1.00000 0.00000 1 1 px 0.34136 5 1 px 0.82224 2.2 1.00000 0.00000 1 1 px 0.33924 3 1 px 0.73223 5 1 px -0.25459 3.2 1.00000 0.00000 1 1 px 0.93749 3 1 px -0.56706 5 1 px -0.51967 1.3 2.00000 0.00000 1 1 s 1.00091 2.3 2.00000 0.00000 3 1 s 1.00023 3.3 2.00000 0.00000 1 2 s 0.78775 3 2 s 0.39864 5 1 py 0.32805 6 1 s 0.30275 6 3 s -0.27587 4.3 2.00000 0.00000 1 1 pz -0.51194 3 2 s -0.57073 3 1 py -0.25340 5 1 py 0.44413 8 1 s -0.39634 8 3 s 0.27263 5.3 2.00000 0.00000 1 4 s 0.26893 1 5 s 0.31509 1 1 py 0.61655 3 5 s -0.37833 5 1 py -0.47692 6 1 s 0.65079 6 3 s -0.43522 8 1 s -0.30559 6.3 2.00000 0.00000 1 4 s 0.25746 1 1 py 0.30660 1 1 pz -0.47996 3 4 s 0.34034 3 5 s 0.31684 3 1 pz 0.64443 6 1 s 0.34832 8 1 s 0.64277 8 3 s -0.39889 7.3 1.00000 0.00000 1 5 s 0.45535 1 3 py -0.37709 1 3 pz -0.28251 1 4 py -0.79812 1 4 pz 1.51877 1 3 d0 -0.29186 1 3 d2+ -0.28088 3 4 s 0.35785 3 5 s 1.46294 3 3 pz -0.30021 3 4 py -1.67767 3 4 pz -0.70415 3 3 d1- -0.31363 5 4 py 0.66238 6 3 s -0.56055 6 4 s 2.51472 8 3 s 0.78005 8 4 s 2.06305 1.4 1.00000 0.00000 1 1 px 0.77886 3 1 px 0.46915 2.4 1.00000 0.00000 1 1 px -0.69596 3 1 px 1.05640 CI Coefficients of symmetry 1 ============================= 220 0 20 0.96231543 222 0 00 -0.14426186 2ab 0 ba -0.09494286 2ba 0 ab -0.09494286 200 0 22 -0.08575936 220 0 02 -0.07544687 202 0 20 -0.06173334 2aa 0 bb 0.05211803 2bb 0 aa 0.05211803 Energy: -228.75308133 CI Coefficients of symmetry 2 ============================= 220 a a0 0.96914733 200 a 2a 0.09677687 200 a a2 -0.09356101 a2a a b0 0.07610192 202 a a0 -0.07391680 2ab a 0a 0.07319159 220 a 0a -0.06465390 022 a a0 -0.06019010 2aa a b0 0.05818004 b2a a a0 -0.05253198 Energy: -228.53100142 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -228.753081328870 Nuclear energy 161.10822978 Kinetic energy 229.02546347 One electron energy -630.69486349 Two electron energy 240.83355238 Virial ratio 1.99881069 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.39495983 Dipole moment /Debye 0.00000000 0.00000000 1.00382200 Results for state 1.2 ===================== !MCSCF STATE 1.2 Energy -228.531001420023 Nuclear energy 161.10822978 Kinetic energy 227.81482959 One electron energy -623.20823760 Two electron energy 233.56900640 Virial ratio 2.00314366 !MCSCF STATE 1.2 Dipole moment 0.00000000 0.00000000 0.10479591 Dipole moment /Debye 0.00000000 0.00000000 0.26634719 State-averaged charge density matrix saved on record 2140.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1|DMZ|1.1> 0.394959826782 au = 1.003821996553 Debye !MCSCF expec <1.2|DMZ|1.2> 0.104795908538 au = 0.266347185223 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.68876 5 1 s 0.99861 2.1 2.00000 -11.35746 1 1 s 1.00052 3.1 2.00000 -11.29191 3 1 s 1.00066 4.1 2.00000 -1.52421 1 2 s 0.38314 3 4 s -0.31037 5 2 s 0.79516 5.1 2.00000 -1.15030 1 2 s 0.31826 1 1 pz 0.30275 3 2 s 0.76866 5 2 s -0.33156 6.1 2.00000 -0.84083 1 2 s -0.60829 3 2 s 0.33808 3 1 pz 0.35631 3 1 py -0.27502 6 1 s -0.49230 6 3 s 0.27406 8 1 s 0.27378 7.1 2.00000 -0.79977 1 1 py 0.45722 3 1 pz 0.35518 5 1 pz -0.41530 6 1 s 0.44639 8 1 s 0.42586 8.1 2.00000 -0.62494 3 1 pz 0.35068 3 1 py 0.51319 5 1 pz 0.61635 8 1 s 0.54328 8 3 s -0.26642 9.1 2.00000 -0.60274 1 1 pz -0.54057 3 1 pz 0.31587 3 1 py -0.64315 5 1 pz 0.36647 6 1 s 0.42266 1.2 1.98125 -0.68635 1 1 px 0.40839 5 1 px 0.73050 2.2 1.94381 -0.44525 3 1 px 0.70119 5 1 px -0.46631 3.2 0.06642 0.14112 1 1 px 0.94179 3 1 px -0.56641 5 1 px -0.50978 1.3 2.00000 -11.35750 1 1 s 1.00091 2.3 2.00000 -11.29091 3 1 s 1.00023 3.3 2.00000 -1.06803 1 2 s 0.78775 3 2 s 0.39864 5 1 py 0.32805 6 1 s 0.30275 6 3 s -0.27587 4.3 2.00000 -0.86947 1 1 pz -0.51194 3 2 s -0.57073 3 1 py -0.25340 5 1 py 0.44413 8 1 s -0.39634 8 3 s 0.27263 5.3 2.00000 -0.66798 1 4 s 0.26893 1 5 s 0.31509 1 1 py 0.61655 3 5 s -0.37833 5 1 py -0.47692 6 1 s 0.65079 6 3 s -0.43522 8 1 s -0.30559 6.3 2.00000 -0.63768 1 4 s 0.25746 1 1 py 0.30660 1 1 pz -0.47996 3 4 s 0.34034 3 5 s 0.31684 3 1 pz 0.64443 6 1 s 0.34832 8 1 s 0.64277 8 3 s -0.39889 7.3 0.50000 0.01556 1 5 s 0.45535 1 3 py -0.37709 1 3 pz -0.28251 1 4 py -0.79812 1 4 pz 1.51877 1 3 d0 -0.29186 1 3 d2+ -0.28088 3 4 s 0.35785 3 5 s 1.46294 3 3 pz -0.30021 3 4 py -1.67767 3 4 pz -0.70415 3 3 d1- -0.31363 5 4 py 0.66238 6 3 s -0.56055 6 4 s 2.51472 8 3 s 0.78005 8 4 s 2.06305 1.4 1.45552 -0.30449 1 1 px 0.77028 3 1 px 0.48204 2.4 0.05300 0.23842 1 1 px -0.70543 3 1 px 1.05058 Canonical orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 220 0 20 0.96311475 222 0 00 -0.14426186 2ab 0 ba -0.08889854 2ba 0 ab -0.08889854 200 0 22 -0.07723386 220 0 02 -0.07607169 202 0 20 -0.06666397 Energy: -228.75308133 CI Coefficients of symmetry 2 ============================= 220 a a0 0.96781080 200 a 2a 0.10332187 a2a a b0 0.08839163 200 a a2 -0.08380282 202 a a0 -0.07989264 220 a 0a -0.07627937 2ab a 0a 0.07014259 b2a a a0 -0.06531233 022 a a0 -0.05368927 Energy: -228.53100142 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1798.49 500 700 610 900 950 970 1000 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 6 15.08 500 610 700 1000 520 2140 VAR BASINP GEOM BASIS MCVARS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 36.10 7.07 28.91 0.01 REAL TIME * 41.92 SEC DISK USED * 5.79 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: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 50 conf 56 CSFs N elec internal: 6351 conf 12775 CSFs N-1 el internal: 7366 conf 22860 CSFs N-2 el internal: 3900 conf 16030 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 0 3 1 2 ) Number of external orbitals: 301 ( 102 54 96 49 ) Molecular orbitals read from record 2140.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 2.74 sec, npass= 1 Memory used: 3.94 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -228.75308133 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-03 Number of N-2 electron functions: 256 Number of N-1 electron functions: 22860 Number of internal configurations: 3592 Number of singly external configurations: 1555780 Number of doubly external configurations: 2942313 Total number of contracted configurations: 4501685 Total number of uncontracted configurations: 194882403 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30314895 Zeroth-order valence energy: -18.05341826 Zeroth-order total energy: -123.24833743 First-order energy: -105.50474389 Diagonal Coupling coefficients finished. Storage: 2216770 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 408523 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 1.05563623 -0.01669087 -228.76977220 -0.01669087 -0.79253850 0.56D-01 0.16D+00 4.40 2 1 1 1.21000641 -0.83451044 -229.58759177 -0.81781957 0.00453127 0.47D-03 0.49D-03 6.07 3 1 1 1.20040697 -0.83353922 -229.58662055 0.00097122 -0.00098146 0.76D-05 0.46D-05 7.74 4 1 1 1.20101569 -0.83374161 -229.58682294 -0.00020239 0.00008875 0.14D-06 0.78D-07 9.41 5 1 1 1.20096785 -0.83372754 -229.58680887 0.00001407 -0.00001173 0.26D-08 0.14D-08 11.08 6 1 1 1.20097375 -0.83372933 -229.58681065 -0.00000178 0.00000135 0.55D-10 0.29D-10 12.75 7 1 1 1.20097305 -0.83372911 -229.58681044 0.00000021 -0.00000018 0.12D-11 0.62D-12 14.41 8 1 1 1.20097314 -0.83372914 -229.58681047 -0.00000003 0.00000002 0.27D-13 0.14D-13 16.08 Energies without level shift correction: 8 1 1 1.20097314 -0.77343720 -229.52651853 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00257307 0.00122564 Space S -0.12665486 0.05048363 Space P -0.64420927 0.14926388 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.8% S 7.8% 4.2% P 0.2% 55.5% 3.4% Initialization: 24.7% Other: 2.3% Total CPU: 16.1 seconds ===================================== gnormi= 1.00122564 gnorms= 0.05048363 gnormp= 0.14926388 gnorm= 1.20097314 ecorri= -0.00257307 ecorrs= -0.12665486 ecorrp= -0.64420927 ecorr= -0.83372914 Reference coefficients greater than 0.0500000 ============================================= 2222222202222020 0.9631147 2222222222222000 -0.1442619 2222222/\22220/\ 0.1349168 2222222002222022 -0.0772338 2222222202222002 -0.0760716 2222222//22220\\ 0.0742706 222222/2/22220\\ 0.0701782 2222222022222020 -0.0666641 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 0.00122564 -0.00257307 0.82818185 Singles 0.05048363 -0.12665486 -0.27305604 Pairs 0.14926388 -0.64420927 -1.38885495 Total 1.20097314 -0.77343720 -0.83372914 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.75308133 Nuclear energy 161.10822978 Kinetic energy 229.18553736 One electron energy -629.45433101 Two electron energy 238.75929076 Virial quotient -1.00175087 Correlation energy -0.83372914 !RSPT2 STATE 1.1 Energy -229.586810471786 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.34698483 Dipole moment /Debye 0.00000000 0.00000000 0.88188971 !RSPT expec <1.1|H|1.1> -229.458929089463 Correlation energy -0.84770419 !RSPT3 STATE 1.1 Energy -229.600785522033 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1798.49 500 700 610 900 950 970 1000 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 6 15.08 500 610 700 1000 520 2140 VAR BASINP GEOM BASIS MCVARS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 86.26 50.15 7.07 28.91 0.01 REAL TIME * 93.83 SEC DISK USED * 5.79 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 Triplet Number of electrons: 36 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 24 conf 48 CSFs N elec internal: 5361 conf 17309 CSFs N-1 el internal: 5256 conf 34219 CSFs N-2 el internal: 2074 conf 27524 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 0 3 1 2 ) Number of external orbitals: 301 ( 102 54 96 49 ) Molecular orbitals read from record 2140.2 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 -228.53100142 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.80D-03 Number of N-2 electron functions: 255 Number of N-1 electron functions: 34219 Number of internal configurations: 4420 Number of singly external configurations: 2241310 Number of doubly external configurations: 2929694 Total number of contracted configurations: 5175424 Total number of uncontracted configurations: 334223500 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30314895 Zeroth-order valence energy: -22.37435313 Zeroth-order total energy: -127.56927230 First-order energy: -100.96172912 Diagonal Coupling coefficients finished. Storage: 2052844 words, CPU-Time: 0.04 seconds. Energy denominators for pairs finished in 0 passes. Storage: 479200 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 1.05898015 -0.01769405 -228.54869547 -0.01769405 -0.73686457 0.59D-01 0.14D+00 0.70 2 1 1 1.19653206 -0.81068421 -229.34168563 -0.79299016 -0.00129585 0.12D-03 0.20D-03 3.00 3 1 1 1.20249490 -0.81331930 -229.34432072 -0.00263509 -0.00033728 0.13D-05 0.65D-06 5.29 4 1 1 1.20280983 -0.81341769 -229.34441911 -0.00009839 -0.00001550 0.12D-07 0.12D-07 7.60 5 1 1 1.20282619 -0.81342264 -229.34442406 -0.00000495 -0.00000219 0.46D-09 0.16D-09 9.88 6 1 1 1.20282764 -0.81342307 -229.34442449 -0.00000043 -0.00000018 0.80D-11 0.69D-11 12.17 7 1 1 1.20282780 -0.81342312 -229.34442454 -0.00000005 -0.00000003 0.37D-12 0.14D-12 14.46 Energies without level shift correction: 7 1 1 1.20282780 -0.75257478 -229.28357620 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00428944 0.00207243 Space S -0.14048010 0.05971530 Space P -0.60780524 0.14104008 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.6% S 8.7% 9.1% P 0.3% 72.3% 3.4% Initialization: 1.2% Other: 2.4% Total CPU: 14.5 seconds ===================================== gnormi= 1.00207243 gnorms= 0.05971530 gnormp= 0.14104008 gnorm= 1.20282780 ecorri= -0.00428944 ecorrs= -0.14048010 ecorrp= -0.60780524 ecorr= -0.81342312 Reference coefficients greater than 0.0500000 ============================================= 2222222202222//0 0.9678108 2222222002222/2/ 0.1033218 222222/2/2222/\0 0.1020658 2222222002222//2 -0.0838029 2222222/\2222/0/ 0.0836402 2222222022222//0 -0.0798926 2222222202222/0/ -0.0762793 2222220222222//0 -0.0536893 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 0.00207243 -0.00428944 0.80415058 Singles 0.05971530 -0.14048009 -0.30367681 Pairs 0.14104008 -0.60780522 -1.31389688 Total 1.20282780 -0.75257475 -0.81342312 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.53100142 Nuclear energy 161.10822978 Kinetic energy 228.66209197 One electron energy -623.59349954 Two electron energy 233.14084522 Virial quotient -1.00298402 Correlation energy -0.81342312 !RSPT2 STATE 1.2 Energy -229.344424536453 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.11943493 Dipole moment /Debye 0.00000000 0.00000000 0.30355344 !RSPT expec <1.2|H|1.2> -229.219967848187 Correlation energy -0.82870798 !RSPT3 STATE 1.2 Energy -229.359709404036 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1798.49 500 700 610 900 950 970 1000 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 6 15.08 500 610 700 1000 520 2140 VAR BASINP GEOM BASIS MCVARS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 145.40 59.14 50.15 7.07 28.91 0.01 REAL TIME * 154.34 SEC DISK USED * 5.79 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: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 50 conf 56 CSFs N elec internal: 6351 conf 12775 CSFs N-1 el internal: 7366 conf 22860 CSFs N-2 el internal: 3900 conf 16030 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 0 3 1 2 ) Number of external orbitals: 301 ( 102 54 96 49 ) Molecular orbitals read from record 2140.2 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 -228.75308133 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.13D-03 Number of N-2 electron functions: 256 Number of N-1 electron functions: 22860 Number of internal configurations: 3592 Number of singly external configurations: 1555780 Number of doubly external configurations: 2942313 Total number of contracted configurations: 4501685 Total number of uncontracted configurations: 194882403 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30314895 Zeroth-order valence energy: -11.62348255 Zeroth-order total energy: -116.81840173 First-order energy: -111.93467960 Diagonal Coupling coefficients finished. Storage: 2216770 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 408523 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 1.05160761 -0.01548228 -228.76856361 -0.01548228 -0.78839007 0.52D-01 0.16D+00 0.63 2 1 1 1.20641155 -0.83010147 -229.58318280 -0.81461919 0.00411130 0.32D-03 0.46D-03 2.30 3 1 1 1.19696958 -0.82902100 -229.58210233 0.00108048 -0.00088923 0.48D-05 0.34D-05 3.97 4 1 1 1.19752997 -0.82920477 -229.58228610 -0.00018377 0.00007508 0.63D-07 0.52D-07 5.64 5 1 1 1.19749062 -0.82919316 -229.58227449 0.00001161 -0.00000959 0.11D-08 0.76D-09 7.31 6 1 1 1.19749489 -0.82919444 -229.58227577 -0.00000129 0.00000103 0.18D-10 0.14D-10 8.98 7 1 1 1.19749444 -0.82919431 -229.58227564 0.00000013 -0.00000013 0.38D-12 0.26D-12 10.63 8 1 1 1.19749450 -0.82919432 -229.58227565 -0.00000002 0.00000001 0.73D-14 0.55D-14 12.30 Energies without level shift correction: 8 1 1 1.19749450 -0.76994598 -229.52302730 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00251509 0.00116160 Space S -0.12382575 0.04748428 Space P -0.64360513 0.14884863 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.4% S 10.2% 5.7% P 0.2% 72.6% 4.1% Initialization: 1.5% Other: 3.2% Total CPU: 12.3 seconds ===================================== gnormi= 1.00116160 gnorms= 0.04748428 gnormp= 0.14884863 gnorm= 1.19749450 ecorri= -0.00251509 ecorrs= -0.12382575 ecorrp= -0.64360513 ecorr= -0.82919432 Reference coefficients greater than 0.0500000 ============================================= 2222222202222020 0.9631147 2222222222222000 -0.1442619 2222222/\22220/\ 0.1349168 2222222002222022 -0.0772338 2222222202222002 -0.0760716 2222222//22220\\ 0.0742706 222222/2/22220\\ 0.0701782 2222222022222020 -0.0666641 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 0.00116160 -0.00251509 0.82377706 Singles 0.04748428 -0.12382575 -0.26670861 Pairs 0.14884863 -0.64360513 -1.38626278 Total 1.19749450 -0.76994597 -0.82919432 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.75308133 Nuclear energy 161.10822978 Kinetic energy 229.23237539 One electron energy -629.59031882 Two electron energy 238.89981339 Virial quotient -1.00152640 Correlation energy -0.82919432 !RSPT2 STATE 1.1 Energy -229.582275653528 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.35460208 Dipole moment /Debye 0.00000000 0.00000000 0.90124956 !RSPT expec <1.1|H|1.1> -229.460674713056 Correlation energy -0.84733918 !RSPT3 STATE 1.1 Energy -229.600420507683 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1798.49 500 700 610 900 950 970 1000 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 6 15.08 500 610 700 1000 520 2140 VAR BASINP GEOM BASIS MCVARS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 191.76 46.36 59.14 50.15 7.07 28.91 0.01 REAL TIME * 201.91 SEC DISK USED * 5.79 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 Triplet Number of electrons: 36 Maximum number of shells: 5 Maximum number of spin couplings: 90 Reference space: 24 conf 48 CSFs N elec internal: 5361 conf 17309 CSFs N-1 el internal: 5256 conf 34219 CSFs N-2 el internal: 2074 conf 27524 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 0 3 1 2 ) Number of external orbitals: 301 ( 102 54 96 49 ) Molecular orbitals read from record 2140.2 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 -228.53100142 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.80D-03 Number of N-2 electron functions: 255 Number of N-1 electron functions: 34219 Number of internal configurations: 4420 Number of singly external configurations: 2241310 Number of doubly external configurations: 2929694 Total number of contracted configurations: 5175424 Total number of uncontracted configurations: 334223500 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D-01 FXMAX= 0.21D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30314895 Zeroth-order valence energy: -16.16912340 Zeroth-order total energy: -121.36404258 First-order energy: -107.16695884 Diagonal Coupling coefficients finished. Storage: 2052844 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 479200 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 1.05229634 -0.01568890 -228.54669032 -0.01568890 -0.72917442 0.52D-01 0.13D+00 0.72 2 1 1 1.18808800 -0.80031942 -229.33132084 -0.78463052 -0.00122323 0.87D-04 0.18D-03 3.02 3 1 1 1.19396692 -0.80287128 -229.33387270 -0.00255185 -0.00030172 0.70D-06 0.51D-06 5.31 4 1 1 1.19425876 -0.80296191 -229.33396333 -0.00009063 -0.00001375 0.49D-08 0.49D-08 7.61 5 1 1 1.19427206 -0.80296593 -229.33396735 -0.00000402 -0.00000171 0.78D-10 0.42D-10 9.89 6 1 1 1.19427305 -0.80296622 -229.33396764 -0.00000029 -0.00000013 0.83D-12 0.77D-12 12.18 7 1 1 1.19427313 -0.80296624 -229.33396766 -0.00000002 -0.00000001 0.18D-13 0.95D-14 14.47 Energies without level shift correction: 7 1 1 1.19427313 -0.74468430 -229.27568572 Energy contributions for state 1.2: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00410005 0.00185342 Space S -0.13485784 0.05301923 Space P -0.60572642 0.13940048 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.6% S 8.8% 9.2% P 0.2% 72.1% 3.4% Initialization: 1.3% Other: 2.3% Total CPU: 14.5 seconds ===================================== gnormi= 1.00185342 gnorms= 0.05301923 gnormp= 0.13940048 gnorm= 1.19427313 ecorri= -0.00410005 ecorrs= -0.13485784 ecorrp= -0.60572642 ecorr= -0.80296624 Reference coefficients greater than 0.0500000 ============================================= 2222222202222//0 0.9678108 2222222002222/2/ 0.1033218 222222/2/2222/\0 0.1020658 2222222002222//2 -0.0838029 2222222/\2222/0/ 0.0836402 2222222022222//0 -0.0798926 2222222202222/0/ -0.0762793 2222220222222//0 -0.0536893 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 0.00185342 -0.00410005 0.79412435 Singles 0.05301923 -0.13485784 -0.29082470 Pairs 0.13940048 -0.60572639 -1.30626590 Total 1.19427313 -0.74468428 -0.80296624 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.53100142 Nuclear energy 161.10822978 Kinetic energy 228.61314988 One electron energy -623.47359855 Two electron energy 233.03140110 Virial quotient -1.00315300 Correlation energy -0.80296624 !RSPT2 STATE 1.2 Energy -229.333967663807 Properties without orbital relaxation: !RSPT2 STATE 1.2 Dipole moment 0.00000000 0.00000000 0.11517434 Dipole moment /Debye 0.00000000 0.00000000 0.29272481 !RSPT expec <1.2|H|1.2> -229.222778872010 Correlation energy -0.82617123 !RSPT3 STATE 1.2 Energy -229.357172645149 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1798.49 500 700 610 900 950 970 1000 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 6 15.08 500 610 700 1000 520 2140 VAR BASINP GEOM BASIS MCVARS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 250.85 59.09 46.36 59.14 50.15 7.07 28.91 0.01 REAL TIME * 262.31 SEC DISK USED * 5.79 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -229.357172645149 RS3 RS3 RS3 RS3 MULTI -229.35717265 -229.60042051 -229.35970940 -229.60078552 -228.53100142 ********************************************************************************************************************************** Molpro calculation terminated