Working directory : /state/partition1/1195011/molpro.eNKyv5cn4C/ Global scratch directory : /state/partition1/1195011/molpro.eNKyv5cn4C/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195011/molpro.eNKyv5cn4C/ 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= 0.01 sec ***,furan, CASPT3(6,6)/aug-cc-pVTZ 1A1 and triplet 1A2 calculation including 3s memory,2000,m file,2,furan_sa2cas6_avtz_3a2.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,10,3,6,2 closed,9,0,6,0 wf,36,1,0 wf,36,4,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,36,1,0} {RS3,shift=0.3 wf,36,4,2} {RS3,shift=0.3,ipea=0.25 wf,36,1,0} {RS3,shift=0.3,ipea=0.25 wf,36,4,2} 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 * furan, CASPT3(6,6)/aug-cc-pVTZ 1A1 and triplet 1A2 calculation includi 64 bit serial version DATE: 11-Jan-22 TIME: 23:14:47 ********************************************************************************************************************************** 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_3a2.wfu assigned. Implementation=df Size= 20.08 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _JOULE = 0.00000000 _PLANCK = 0.00000000 _ENULL = 0.00000000 _AMU2AU = 1822.88839000 _EV = 0.03674932 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _HERTZ = 0.00000000 _HZ = 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 = RS3 _DMZ = -0.22027938 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.29831146 _HOMO = 1.40000000 _EHOMO = -0.31732648 _LUMO = 3.20000000 _ELUMO = 0.16164547 _EMP2 = -229.36685498 _EMP3 = -229.38079447 _ENERGC = -229.23948313 _ENERGR = -228.54936176 _ENERGU = -229.30542608 _ENERGY = -229.38079447 _ENERGY_METHOD = RS3 _ENERGY_BASIS = aug-cc-pVTZ _ENERGY_AVRG = -228.65174320 _ENUC = 161.10822978 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _TROV = 1.00000000 _HMAT = -229.23948313 _VERSION = 0.20190010D+07 _DATE = 09-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/FURAN/molpro.xml _PGROUP = C2v _TIME = 16:07:19 _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) = -2.44389600 -2.44389600 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = 1.90664048 1.90664048 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.08 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.02 REAL TIME * 0.22 SEC DISK USED * 31.57 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: 6.46 SEC, REAL TIME: 8.61 SEC SORT2 READ 341365129. AND WROTE 345495793. INTEGRALS IN 7801 RECORDS. CPU TIME: 3.93 SEC, REAL TIME: 5.11 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 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 20.08 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 29.06 28.94 0.02 REAL TIME * 34.28 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 ( 1 3 0 2 ) Number of external orbitals: 301 ( 101 54 97 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=4 Number of states: 1 Number of CSFs: 48 (60 determinants, 225 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (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: 1861 ( 9 closed/active, 1491 closed/virtual, 0 active/active, 361 active/virtual ) Total number of variables: 2025 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 3 4 0 -228.65174320 -228.65174320 -0.00000000 0.00000000 0.00000000 0.00000000 0.69E-10 3.78 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.77E-11) Final energy: -228.65174320 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 1.00053 3.1 2.00000 0.00000 3 1 s 1.00066 4.1 2.00000 0.00000 1 2 s 0.38378 3 4 s -0.31019 5 2 s 0.79527 5.1 2.00000 0.00000 1 2 s 0.31929 1 1 pz 0.30326 3 2 s 0.76873 5 2 s -0.33170 6.1 2.00000 0.00000 1 2 s -0.60906 1 1 py -0.26477 3 2 s 0.33389 3 1 pz 0.34381 3 1 py -0.27848 6 1 s -0.50917 6 3 s 0.28066 8 1 s 0.26177 7.1 2.00000 0.00000 1 1 py 0.44807 3 1 pz 0.36777 5 1 pz -0.41839 6 1 s 0.43166 8 1 s 0.43471 8.1 2.00000 0.00000 3 1 pz 0.34211 3 1 py 0.52720 5 1 pz 0.60859 8 1 s 0.54582 8 3 s -0.26583 9.1 2.00000 0.00000 1 1 pz 0.54303 3 1 pz -0.32363 3 1 py 0.63266 5 1 pz -0.38059 6 1 s -0.41907 10.1 1.00000 0.00000 1 4 s 0.69585 1 5 s 0.85604 1 3 py 0.44654 1 4 pz -0.34974 1 4 py 0.43976 3 4 s 0.51614 3 5 s 1.05894 3 3 pz 0.39125 3 3 py 0.25419 3 4 pz 0.35451 3 4 py 0.28817 5 5 s 0.44555 6 3 s -1.07382 6 4 s -1.18844 8 3 s -0.86827 8 4 s -0.96527 1.2 1.00000 0.00000 1 1 px 0.40979 5 1 px 0.73031 2.2 1.00000 0.00000 3 1 px 0.70072 5 1 px -0.46772 3.2 1.00000 0.00000 1 1 px 0.94102 3 1 px -0.56843 5 1 px -0.51071 1.3 2.00000 0.00000 1 1 s 1.00092 2.3 2.00000 0.00000 3 1 s 1.00024 3.3 2.00000 0.00000 1 2 s 0.78809 3 2 s 0.39813 5 1 py 0.32651 6 1 s 0.30575 6 3 s -0.27804 4.3 2.00000 0.00000 1 1 pz 0.51247 3 2 s 0.57051 3 1 py 0.25361 5 1 py -0.44272 8 1 s 0.39665 8 3 s -0.27670 5.3 2.00000 0.00000 1 4 s 0.27035 1 5 s 0.31396 1 1 py 0.62274 3 5 s -0.38166 5 1 py -0.47687 6 1 s 0.65897 6 3 s -0.43650 8 1 s -0.28956 6.3 2.00000 0.00000 1 1 py 0.29057 1 1 pz -0.48094 3 4 s 0.33919 3 5 s 0.32471 3 1 pz 0.64721 6 1 s 0.33287 8 1 s 0.65045 8 3 s -0.40491 1.4 1.00000 0.00000 1 1 px 0.77171 3 1 px 0.48074 2.4 1.00000 0.00000 1 1 px -0.70518 3 1 px 1.05042 CI Coefficients of symmetry 1 ============================= 0 220 20 0.96306789 0 222 00 -0.14433171 0 2ba ab -0.08894352 0 2ab ba -0.08894352 0 200 22 -0.07725551 0 220 02 -0.07618568 0 202 20 -0.06669708 Energy: -228.75412464 CI Coefficients of symmetry 4 ============================= a 220 a0 0.96725440 a 200 2a 0.10381075 a a2a b0 0.08893148 a 200 a2 -0.08378108 a 202 a0 -0.08148667 a 220 0a -0.07825417 a 2ab 0a 0.07017873 a b2a a0 -0.06774807 a 022 a0 -0.05394825 Energy: -228.54936176 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -228.754124640677 Nuclear energy 161.10822978 Kinetic energy 229.00713269 One electron energy -630.60673725 Two electron energy 240.74438283 Virial ratio 1.99889520 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.39912954 Dipole moment /Debye 0.00000000 0.00000000 1.01441967 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -228.549361761991 Nuclear energy 161.10822978 Kinetic energy 227.81676460 One electron energy -623.88362238 Two electron energy 234.22603084 Virial ratio 2.00321573 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.23125260 Dipole moment /Debye 0.00000000 0.00000000 -0.58774699 State-averaged charge density matrix saved on record 2141.2 (density set 1) Expectation values: (only non-zero values are shown) !MCSCF expec <1.1|DMZ|1.1> 0.399129544914 au = 1.014419668762 Debye !MCSCF expec <1.4|DMZ|1.4> -0.231252604053 au = -0.587746993408 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.67993 5 1 s 0.99861 2.1 2.00000 -11.35039 1 1 s 1.00053 3.1 2.00000 -11.28358 3 1 s 1.00066 4.1 2.00000 -1.51517 1 2 s 0.38378 3 4 s -0.31019 5 2 s 0.79527 5.1 2.00000 -1.14147 1 2 s 0.31929 1 1 pz 0.30326 3 2 s 0.76873 5 2 s -0.33170 6.1 2.00000 -0.83352 1 2 s -0.60906 1 1 py -0.26477 3 2 s 0.33389 3 1 pz 0.34381 3 1 py -0.27848 6 1 s -0.50917 6 3 s 0.28066 8 1 s 0.26177 7.1 2.00000 -0.79209 1 1 py 0.44807 3 1 pz 0.36777 5 1 pz -0.41839 6 1 s 0.43166 8 1 s 0.43471 8.1 2.00000 -0.61627 3 1 pz 0.34211 3 1 py 0.52720 5 1 pz 0.60859 8 1 s 0.54582 8 3 s -0.26583 9.1 2.00000 -0.59495 1 1 pz 0.54303 3 1 pz -0.32363 3 1 py 0.63266 5 1 pz -0.38059 6 1 s -0.41907 10.1 0.50001 0.00846 1 4 s 0.69585 1 5 s 0.85604 1 3 py 0.44654 1 4 pz -0.34974 1 4 py 0.43976 3 4 s 0.51614 3 5 s 1.05894 3 3 pz 0.39125 3 3 py 0.25419 3 4 pz 0.35451 3 4 py 0.28817 5 5 s 0.44555 6 3 s -1.07382 6 4 s -1.18844 8 3 s -0.86827 8 4 s -0.96527 1.2 1.98096 -0.67686 1 1 px 0.40979 5 1 px 0.73031 2.2 1.94352 -0.43549 3 1 px 0.70072 5 1 px -0.46772 3.2 0.06684 0.14947 1 1 px 0.94102 3 1 px -0.56843 5 1 px -0.51071 1.3 2.00000 -11.35042 1 1 s 1.00092 2.3 2.00000 -11.28258 3 1 s 1.00024 3.3 2.00000 -1.06021 1 2 s 0.78809 3 2 s 0.39813 5 1 py 0.32651 6 1 s 0.30575 6 3 s -0.27804 4.3 2.00000 -0.86132 1 1 pz 0.51247 3 2 s 0.57051 3 1 py 0.25361 5 1 py -0.44272 8 1 s 0.39665 8 3 s -0.27670 5.3 2.00000 -0.66148 1 4 s 0.27035 1 5 s 0.31396 1 1 py 0.62274 3 5 s -0.38166 5 1 py -0.47687 6 1 s 0.65897 6 3 s -0.43650 8 1 s -0.28956 6.3 2.00000 -0.62959 1 1 py 0.29057 1 1 pz -0.48094 3 4 s 0.33919 3 5 s 0.32471 3 1 pz 0.64721 6 1 s 0.33287 8 1 s 0.65045 8 3 s -0.40491 1.4 1.45530 -0.29613 1 1 px 0.77171 3 1 px 0.48074 2.4 0.05337 0.24680 1 1 px -0.70518 3 1 px 1.05042 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 ============================= 0 220 20 0.96306789 0 222 00 -0.14433171 0 2ab ba -0.08894352 0 2ba ab -0.08894352 0 200 22 -0.07725551 0 220 02 -0.07618568 0 202 20 -0.06669708 Energy: -228.75412464 CI Coefficients of symmetry 4 ============================= a 220 a0 0.96725440 a 200 2a 0.10381075 a a2a b0 0.08893148 a 200 a2 -0.08378108 a 202 a0 -0.08148667 a 220 0a -0.07825417 a 2ab 0a 0.07017873 a b2a a0 -0.06774807 a 022 a0 -0.05394825 Energy: -228.54936176 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1798.49 500 700 610 900 950 970 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 20.08 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 35.87 6.81 28.94 0.02 REAL TIME * 41.76 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 ( 1 3 0 2 ) Number of external orbitals: 301 ( 101 54 97 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Valence orbitals related to previous ones by unitary transformation. Operators transformed. Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -228.75412464 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 22860 Number of internal configurations: 3598 Number of singly external configurations: 1556463 Number of doubly external configurations: 2942415 Total number of contracted configurations: 4502476 Total number of uncontracted configurations: 194880740 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.16D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30311384 Zeroth-order valence energy: -18.10953320 Zeroth-order total energy: -123.30441726 First-order energy: -105.44970738 Diagonal Coupling coefficients finished. Storage: 2232320 words, CPU-Time: 0.04 seconds. Energy denominators for pairs finished in 0 passes. Storage: 408310 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 1.05487835 -0.01646351 -228.77058815 -0.01646351 -0.79012796 0.55D-01 0.16D+00 1.74 2 1 1 1.20882473 -0.83357072 -229.58769536 -0.81710721 0.00426359 0.41D-03 0.44D-03 3.24 3 1 1 1.20003513 -0.83266630 -229.58679094 0.00090442 -0.00091603 0.61D-05 0.36D-05 4.74 4 1 1 1.20056683 -0.83284213 -229.58696677 -0.00017583 0.00007646 0.94D-07 0.57D-07 6.24 5 1 1 1.20052825 -0.83283077 -229.58695542 0.00001136 -0.00000996 0.17D-08 0.90D-09 7.74 6 1 1 1.20053283 -0.83283215 -229.58695679 -0.00000138 0.00000107 0.31D-10 0.17D-10 9.24 7 1 1 1.20053233 -0.83283200 -229.58695664 0.00000015 -0.00000014 0.63D-12 0.32D-12 10.73 8 1 1 1.20053240 -0.83283202 -229.58695666 -0.00000002 0.00000002 0.13D-13 0.68D-14 12.22 Energies without level shift correction: 8 1 1 1.20053240 -0.77267230 -229.52679694 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00259974 0.00121464 Space S -0.12658948 0.05017752 Space P -0.64348308 0.14914023 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.5% S 10.6% 5.7% P 0.3% 62.4% 4.7% Initialization: 10.6% Other: 3.3% Total CPU: 12.2 seconds ===================================== gnormi= 1.00121464 gnorms= 0.05017752 gnormp= 0.14914023 gnorm= 1.20053240 ecorri= -0.00259974 ecorrs= -0.12658948 ecorrp= -0.64348308 ecorr= -0.83283202 Reference coefficients greater than 0.0500000 ============================================= 2222220220222220 0.9630679 2222220222222200 -0.1443317 22222202/\2222/\ 0.1349345 2222220200222222 -0.0772554 2222220220222202 -0.0761856 22222202//2222\\ 0.0743958 2222220/2/2222\\ 0.0702427 2222220202222220 -0.0666972 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 0.00121464 -0.00259974 0.82722770 Singles 0.05017752 -0.12658948 -0.27289129 Pairs 0.14914023 -0.64348308 -1.38716844 Total 1.20053240 -0.77267230 -0.83283202 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.75412464 Nuclear energy 161.10822978 Kinetic energy 229.18136827 One electron energy -629.42089088 Two electron energy 238.72570444 Virial quotient -1.00176973 Correlation energy -0.83283202 !RSPT2 STATE 1.1 Energy -229.586956662313 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.34968376 Dipole moment /Debye 0.00000000 0.00000000 0.88874926 !RSPT expec <1.1|H|1.1> -229.459477231584 Correlation energy -0.84679863 !RSPT3 STATE 1.1 Energy -229.600923271503 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1798.49 500 700 610 900 950 970 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 20.08 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 82.82 46.94 6.81 28.94 0.02 REAL TIME * 90.10 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: 4 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 ( 1 3 0 2 ) Number of external orbitals: 301 ( 101 54 97 49 ) 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: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -228.54936176 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.78D-03 Number of N-2 electron functions: 255 Number of N-1 electron functions: 34219 Number of internal configurations: 4418 Number of singly external configurations: 2241565 Number of doubly external configurations: 2929801 Total number of contracted configurations: 5175784 Total number of uncontracted configurations: 334216089 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.16D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30311384 Zeroth-order valence energy: -21.92256596 Zeroth-order total energy: -127.11745003 First-order energy: -101.43191174 Diagonal Coupling coefficients finished. Storage: 2071232 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 478987 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 1.05896498 -0.01768949 -228.56705126 -0.01768949 -0.74114054 0.59D-01 0.14D+00 0.73 2 1 1 1.19874697 -0.81488016 -229.36424192 -0.79719067 -0.00117706 0.12D-03 0.19D-03 2.80 3 1 1 1.20445309 -0.81739637 -229.36675814 -0.00251621 -0.00034248 0.14D-05 0.61D-06 4.87 4 1 1 1.20474578 -0.81748801 -229.36684977 -0.00009163 -0.00001536 0.17D-07 0.12D-07 6.94 5 1 1 1.20476136 -0.81749273 -229.36685449 -0.00000472 -0.00000222 0.55D-09 0.17D-09 9.01 6 1 1 1.20476283 -0.81749317 -229.36685493 -0.00000044 -0.00000019 0.12D-10 0.63D-11 11.08 7 1 1 1.20476301 -0.81749322 -229.36685498 -0.00000005 -0.00000002 0.45D-12 0.14D-12 13.15 Energies without level shift correction: 7 1 1 1.20476301 -0.75606432 -229.30542608 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00428956 0.00203947 Space S -0.14077726 0.05970116 Space P -0.61099749 0.14302238 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.0% S 10.0% 10.1% P 0.2% 69.1% 3.7% Initialization: 1.4% Other: 2.4% Total CPU: 13.2 seconds ===================================== gnormi= 1.00203947 gnorms= 0.05970116 gnormp= 0.14302238 gnorm= 1.20476301 ecorri= -0.00428956 ecorrs= -0.14077726 ecorrp= -0.61099749 ecorr= -0.81749322 Reference coefficients greater than 0.0500000 ============================================= 222222/2202222/0 0.9672544 222222/20022222/ 0.1038108 222222//2/2222\0 0.1026895 222222/2002222/2 -0.0837809 222222/2022222/0 -0.0814867 222222/22022220/ -0.0782543 222222/2/\22220/ 0.0767588 222222/0222222/0 -0.0539481 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00203947 -0.00428956 0.80821702 Singles 0.05970116 -0.14077726 -0.30443033 Pairs 0.14302238 -0.61099747 -1.32127991 Total 1.20476301 -0.75606429 -0.81749322 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.54936176 Nuclear energy 161.10822978 Kinetic energy 228.65011026 One electron energy -624.20691978 Two electron energy 233.73183503 Virial quotient -1.00313468 Correlation energy -0.81749322 !RSPT2 STATE 1.4 Energy -229.366854979743 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.22027938 Dipole moment /Debye 0.00000000 0.00000000 -0.55985767 !RSPT expec <1.4|H|1.4> -229.239483133543 Correlation energy -0.83143271 !RSPT3 STATE 1.4 Energy -229.380794470386 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1798.49 500 700 610 900 950 970 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 20.08 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 141.61 58.79 46.94 6.81 28.94 0.02 REAL TIME * 150.25 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 ( 1 3 0 2 ) Number of external orbitals: 301 ( 101 54 97 49 ) 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 -228.75412464 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.10D-02 Number of N-2 electron functions: 256 Number of N-1 electron functions: 22860 Number of internal configurations: 3598 Number of singly external configurations: 1556463 Number of doubly external configurations: 2942415 Total number of contracted configurations: 4502476 Total number of uncontracted configurations: 194880740 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.16D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30311384 Zeroth-order valence energy: -11.67969167 Zeroth-order total energy: -116.87457574 First-order energy: -111.87954891 Diagonal Coupling coefficients finished. Storage: 2232320 words, CPU-Time: 0.04 seconds. Energy denominators for pairs finished in 0 passes. Storage: 408310 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 1.05118894 -0.01535668 -228.76948132 -0.01535668 -0.78618391 0.51D-01 0.16D+00 0.64 2 1 1 1.20542820 -0.82932486 -229.58344950 -0.81396818 0.00389390 0.28D-03 0.41D-03 2.13 3 1 1 1.19678931 -0.82833070 -229.58245534 0.00099416 -0.00083809 0.41D-05 0.27D-05 3.63 4 1 1 1.19727688 -0.82849017 -229.58261481 -0.00015948 0.00006574 0.46D-07 0.40D-07 5.12 5 1 1 1.19724523 -0.82848083 -229.58260548 0.00000934 -0.00000836 0.78D-09 0.52D-09 6.62 6 1 1 1.19724856 -0.82848183 -229.58260647 -0.00000100 0.00000084 0.11D-10 0.95D-11 8.11 7 1 1 1.19724824 -0.82848174 -229.58260638 0.00000010 -0.00000010 0.23D-12 0.15D-12 9.60 Energies without level shift correction: 7 1 1 1.19724824 -0.76930726 -229.52343191 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00254505 0.00115704 Space S -0.12390509 0.04738299 Space P -0.64285713 0.14870820 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.0% S 11.9% 6.4% P 0.4% 68.0% 5.1% Initialization: 2.1% Other: 3.1% Total CPU: 9.6 seconds ===================================== gnormi= 1.00115704 gnorms= 0.04738299 gnormp= 0.14870820 gnorm= 1.19724824 ecorri= -0.00254505 ecorrs= -0.12390509 ecorrp= -0.64285713 ecorr= -0.82848174 Reference coefficients greater than 0.0500000 ============================================= 2222220220222220 0.9630679 2222220222222200 -0.1443317 22222202/\2222/\ 0.1349345 2222220200222222 -0.0772554 2222220220222202 -0.0761856 22222202//2222\\ 0.0743958 2222220/2/2222\\ 0.0702427 2222220202222220 -0.0666972 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 0.00115704 -0.00254505 0.82300014 Singles 0.04738299 -0.12390509 -0.26687153 Pairs 0.14870820 -0.64285714 -1.38461034 Total 1.19724824 -0.76930728 -0.82848174 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.75412464 Nuclear energy 161.10822978 Kinetic energy 229.22512490 One electron energy -629.54614341 Two electron energy 238.85530726 Virial quotient -1.00155952 Correlation energy -0.82848174 !RSPT2 STATE 1.1 Energy -229.582606376719 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.35738222 Dipole moment /Debye 0.00000000 0.00000000 0.90831550 !RSPT expec <1.1|H|1.1> -229.461161851355 Correlation energy -0.84649909 !RSPT3 STATE 1.1 Energy -229.600623729442 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1798.49 500 700 610 900 950 970 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 20.08 500 610 700 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 * 185.86 44.25 58.79 46.94 6.81 28.94 0.02 REAL TIME * 195.65 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: 4 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 ( 1 3 0 2 ) Number of external orbitals: 301 ( 101 54 97 49 ) 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: 7 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -228.54936176 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.78D-03 Number of N-2 electron functions: 255 Number of N-1 electron functions: 34219 Number of internal configurations: 4418 Number of singly external configurations: 2241565 Number of doubly external configurations: 2929801 Total number of contracted configurations: 5175784 Total number of uncontracted configurations: 334216089 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.16D-01 FXMAX= 0.19D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30311384 Zeroth-order valence energy: -15.71796717 Zeroth-order total energy: -120.91285123 First-order energy: -107.63651053 Diagonal Coupling coefficients finished. Storage: 2071232 words, CPU-Time: 0.04 seconds. Energy denominators for pairs finished in 0 passes. Storage: 478987 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 1.05252323 -0.01575697 -228.56511873 -0.01575697 -0.73325758 0.53D-01 0.14D+00 0.73 2 1 1 1.19024061 -0.80427419 -229.35363596 -0.78851722 -0.00110048 0.83D-04 0.17D-03 2.79 3 1 1 1.19581946 -0.80669114 -229.35605290 -0.00241695 -0.00030737 0.74D-06 0.44D-06 4.86 4 1 1 1.19608367 -0.80677330 -229.35613506 -0.00008216 -0.00001341 0.47D-08 0.48D-08 6.93 5 1 1 1.19609545 -0.80677685 -229.35613862 -0.00000356 -0.00000172 0.77D-10 0.39D-10 8.98 6 1 1 1.19609632 -0.80677711 -229.35613887 -0.00000026 -0.00000013 0.80D-12 0.71D-12 11.03 7 1 1 1.19609639 -0.80677713 -229.35613889 -0.00000002 -0.00000001 0.16D-13 0.85D-14 13.08 Energies without level shift correction: 7 1 1 1.19609639 -0.74794821 -229.29730998 Energy contributions for state 1.4: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00410827 0.00184103 Space S -0.13521821 0.05321452 Space P -0.60862173 0.14104084 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.0% S 10.2% 10.3% P 0.2% 69.0% 3.4% Initialization: 1.4% Other: 2.6% Total CPU: 13.1 seconds ===================================== gnormi= 1.00184103 gnorms= 0.05321452 gnormp= 0.14104084 gnorm= 1.19609639 ecorri= -0.00410827 ecorrs= -0.13521821 ecorrp= -0.60862173 ecorr= -0.80677713 Reference coefficients greater than 0.0500000 ============================================= 222222/2202222/0 0.9672544 222222/20022222/ 0.1038108 222222//2/2222\0 0.1026895 222222/2002222/2 -0.0837809 222222/2022222/0 -0.0814867 222222/22022220/ -0.0782543 222222/2/\22220/ 0.0767588 222222/0222222/0 -0.0539481 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00184103 -0.00410827 0.79791430 Singles 0.05321452 -0.13521821 -0.29170725 Pairs 0.14104084 -0.60862171 -1.31298417 Total 1.19609639 -0.74794819 -0.80677713 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.54936176 Nuclear energy 161.10822978 Kinetic energy 228.60396489 One electron energy -624.10140509 Two electron energy 233.63703642 Virial quotient -1.00329029 Correlation energy -0.80677713 !RSPT2 STATE 1.4 Energy -229.356138893243 Properties without orbital relaxation: !RSPT2 STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.22118120 Dipole moment /Debye 0.00000000 0.00000000 -0.56214971 !RSPT expec <1.4|H|1.4> -229.242466211928 Correlation energy -0.82901973 !RSPT3 STATE 1.4 Energy -229.378381495481 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1798.49 500 700 610 900 950 970 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 20.08 500 610 700 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 * 244.50 58.64 44.25 58.79 46.94 6.81 28.94 0.02 REAL TIME * 255.64 SEC DISK USED * 5.79 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -229.378381495481 RS3 RS3 RS3 RS3 MULTI -229.37838150 -229.60062373 -229.38079447 -229.60092327 -228.54936176 ********************************************************************************************************************************** Molpro calculation terminated