Working directory : /state/partition1/1196044/molpro.8oO1u2TTrz/ Global scratch directory : /state/partition1/1196044/molpro.8oO1u2TTrz/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1196044/molpro.8oO1u2TTrz/ 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= 0.00 sec ***,tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag,1B2g,2B2g calculation memory,2000,m file,2,tetra_sa3cas10_avtz_b2g.wfu GEOMTYP=xyz GEOMETRY={ 8 CC3/aug-cc-pVTZ S0 optimised geometry C 0.0000000000 0.0000000000 1.2605433161 C 0.0000000000 0.0000000000 -1.2605433161 N 0.0000000000 1.1942113802 0.6613300177 N 0.0000000000 -1.1942113802 0.6613300177 N 0.0000000000 1.1942113802 -0.6613300177 N 0.0000000000 -1.1942113802 -0.6613300177 H 0.0000000000 0.0000000000 2.3381742738 H 0.0000000000 0.0000000000 -2.3381742738} BASIS=AVTZ INT {MULTI occ,6,2,4,1,5,2,3,1 closed,5,0,3,0,4,0,2,0 wf,42,1,0 wf,42,6,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,6,0} {RS3,shift=0.3 wf,42,6,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,6,0} {RS3,shift=0.3,ipea=0.25 wf,42,6,0 state,1,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.10 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * tetrazine, CASPT3(14,10)/aug-cc-pVTZ 1Ag,1B2g,2B2g calculation 64 bit serial version DATE: 23-Jan-22 TIME: 10:07:24 ********************************************************************************************************************************** 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 tetra_sa3cas10_avtz_b2g.wfu assigned. Implementation=df Size= 19.59 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 _NELEC = 42.00000000 _PROGRAM = MULTI _DMX(2:3) = 0.00000000 0.00000000 _DMY(2:3) = 0.00000000 0.00000000 _DMZ(2:3) = 0.00000000 0.00000000 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.00000000 _HOMO = 3.70000000 _EHOMO = -0.41619490 _LUMO = 1.80000000 _ELUMO = 0.03523420 _ENERGY(1:3) = -294.78888280 -294.58953390 -294.53928121 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 212.85767471 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 15-Nov-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/TETRAZINE/molpro.xml _PGROUP = D2h _TIME = 16:23:16 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMZ(1:3) = -0.00000000 -0.00000000 -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 19.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.01 REAL TIME * 0.19 SEC DISK USED * 31.07 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ 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 N S aug-cc-pVTZ selected for orbital group 2 Library entry N P aug-cc-pVTZ selected for orbital group 2 Library entry N D aug-cc-pVTZ selected for orbital group 2 Library entry N F aug-cc-pVTZ selected for orbital group 2 Library entry H S aug-cc-pVTZ selected for orbital group 3 Library entry H P aug-cc-pVTZ selected for orbital group 3 Library entry H D aug-cc-pVTZ selected for orbital group 3 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group D2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 0.000000000 2.382081636 2 C 6.00 0.000000000 0.000000000 -2.382081636 3 N 7.00 0.000000000 2.256732443 1.249732611 4 N 7.00 0.000000000 -2.256732443 1.249732611 5 N 7.00 0.000000000 2.256732443 -1.249732611 6 N 7.00 0.000000000 -2.256732443 -1.249732611 7 H 1.00 0.000000000 0.000000000 4.418509009 8 H 1.00 0.000000000 0.000000000 -4.418509009 Bond lengths in Bohr (Angstrom) 1-3 2.524887252 1-4 2.524887252 1-7 2.036427373 2-5 2.524887252 2-6 2.524887252 ( 1.336112794) ( 1.336112794) ( 1.077630958) ( 1.336112794) ( 1.336112794) 2-8 2.036427373 3-5 2.499465223 4-6 2.499465223 ( 1.077630958) ( 1.322660035) ( 1.322660035) Bond angles 1-3-5 116.64588899 1-4-6 116.64588899 2-5-3 116.64588899 2-6-4 116.64588899 3-1-4 126.70822202 3-1-7 116.64588899 4-1-7 116.64588899 5-2-6 126.70822202 5-2-8 116.64588899 6-2-8 116.64588899 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 456 NUMBER OF SYMMETRY AOS: 398 NUMBER OF CONTRACTIONS: 322 ( 60Ag + 32B3u + 46B2u + 23B1g + 60B1u + 32B2g + 46B3g + 23Au ) NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF OUTER CORE ORBITALS: 6 ( 2Ag + 0B3u + 1B2u + 0B1g + 2B1u + 0B2g + 1B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 26 ( 6Ag + 2B3u + 4B2u + 1B1g + 6B1u + 2B2g + 4B3g + 1Au ) NUCLEAR REPULSION ENERGY 212.85767471 Eigenvalues of metric 1 0.534E-04 0.126E-03 0.489E-03 0.757E-03 0.108E-02 0.138E-02 0.200E-02 0.250E-02 2 0.295E-02 0.656E-02 0.110E-01 0.170E-01 0.293E-01 0.367E-01 0.495E-01 0.740E-01 3 0.232E-03 0.731E-03 0.117E-02 0.220E-02 0.243E-02 0.300E-02 0.383E-02 0.775E-02 4 0.450E-02 0.204E-01 0.418E-01 0.563E-01 0.108E+00 0.147E+00 0.171E+00 0.251E+00 5 0.153E-04 0.204E-04 0.317E-04 0.414E-04 0.105E-03 0.405E-03 0.645E-03 0.915E-03 6 0.803E-03 0.222E-02 0.351E-02 0.527E-02 0.785E-02 0.141E-01 0.205E-01 0.232E-01 7 0.202E-04 0.252E-04 0.149E-03 0.351E-03 0.428E-03 0.114E-02 0.184E-02 0.250E-02 8 0.181E-02 0.238E-02 0.107E-01 0.144E-01 0.255E-01 0.404E-01 0.539E-01 0.851E-01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 1286.341 MB (compressed) written to integral file ( 64.6%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 172927595. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 6 SEGMENT LENGTH: 31999362 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 248995728. AND WROTE 171947226. INTEGRALS IN 496 RECORDS. CPU TIME: 7.58 SEC, REAL TIME: 9.12 SEC SORT2 READ 171947226. AND WROTE 172927595. INTEGRALS IN 4907 RECORDS. CPU TIME: 2.78 SEC, REAL TIME: 3.48 SEC FILE SIZES: FILE 1: 1318.8 MBYTE, FILE 4: 2080.4 MBYTE, TOTAL: 3399.2 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 922.65 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER 2 9 19.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 25.30 25.18 0.01 REAL TIME * 28.77 SEC DISK USED * 3.19 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: 14 ( 5 0 3 0 4 0 2 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) State symmetry 1 Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 670 (1824 determinants, 14400 intermediate states) State symmetry 2 Number of active electrons: 14 Spin symmetry=Singlet Space symmetry=6 Number of states: 2 Number of CSFs: 610 (1792 determinants, 14400 intermediate states) Molecular orbitals read from record 2141.2 Type=MCSCF/NATURAL (state averaged) Wavefunction dump at record 2141.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.33333 Weight factors for state symmetry 2: 0.33333 0.33333 Number of orbital rotations: 1074 ( 14 closed/active, 702 closed/virtual, 0 active/active, 358 active/virtual ) Total number of variables: 6482 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 10 50 0 -294.63923263 -294.63923263 -0.00000000 0.00002164 0.00000000 0.00000001 0.68E-09 2.15 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.84E-08) Final energy: -294.63923263 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.99926 2.1 2.00000 0.00000 1 1 s 1.00033 3.1 2.00000 0.00000 1 2 s 0.39409 3 2 s 0.78122 4.1 2.00000 0.00000 1 2 s 0.65079 3 1 pz 0.59037 7 1 s 0.36301 5.1 2.00000 0.00000 1 1 pz 0.64261 3 1 py 0.31355 3 1 pz -0.41487 7 1 s 0.72332 7 3 s -0.37885 6.1 1.00000 0.00000 3 2 s 0.41019 3 1 py 0.55921 3 1 pz 0.58022 1.2 1.00000 0.00000 1 1 px 0.43302 3 1 px 0.69743 2.2 1.00000 0.00000 1 1 px 0.87588 3 1 px -0.60882 1.3 2.00000 0.00000 3 1 s 0.99928 2.3 2.00000 0.00000 3 2 s 0.89030 3.3 2.00000 0.00000 1 1 py 0.56001 3 1 py -0.39957 3 1 pz 0.72208 4.3 1.00000 0.00000 3 1 py 0.76935 3 1 pz 0.49041 1.4 1.00000 0.00000 3 1 px 0.88091 1.5 2.00000 0.00000 3 1 s 0.99920 2.5 2.00000 0.00000 1 1 s 1.00075 3.5 2.00000 0.00000 1 2 s 0.69816 3 2 s 0.60767 3 1 py -0.25454 4.5 2.00000 0.00000 1 2 s 0.26692 1 1 pz 0.65005 3 2 s -0.37897 7 1 s 0.78514 7 3 s -0.44566 5.5 1.00000 0.00000 1 2 s -0.38223 1 1 pz 0.27074 3 2 s 0.57921 3 4 s 0.32260 3 5 s 0.58333 3 1 py 0.70630 1.6 1.00000 0.00000 1 1 px 0.68890 3 1 px 0.57979 2.6 1.00000 0.00000 1 1 px -0.76742 3 1 px 1.04987 1.7 2.00000 0.00000 3 1 s 0.99838 2.7 2.00000 0.00000 1 1 py 0.54851 3 2 s 0.76588 3 1 pz 0.28829 3 1 py -0.27541 3 3 pz -0.28064 3.7 1.00000 0.00000 1 1 py -0.42468 3 2 s 0.45783 3 5 s 0.32193 3 1 py 0.85947 1.8 1.00000 0.00000 3 1 px 1.05200 CI Coefficients of symmetry 1 ============================= 2 20 2 2 2 20 2 0 0.92117541 2 20 2 0 2 20 2 2 -0.17479394 2 22 2 2 2 00 2 0 -0.13987776 2 2b 2 a 2 b0 2 a 0.11223318 2 2a 2 b 2 a0 2 b 0.11223318 2 2a 2 b 2 b0 2 a -0.08222413 2 2b 2 a 2 a0 2 b -0.08222413 2 b0 2 a 2 2b 2 a 0.07567120 2 a0 2 b 2 2a 2 b 0.07567120 2 ab 2 2 2 ba 2 0 -0.06598617 2 ba 2 2 2 ab 2 0 -0.06598617 2 a0 2 b 2 2b 2 a -0.05481129 2 b0 2 a 2 2a 2 b -0.05481129 2 20 2 2 2 00 2 2 -0.05348956 Energy: -294.78888280 CI Coefficients of symmetry 6 ============================= 2 20 b 2 2 20 2 a -0.50139547 0.25099819 2 20 a 2 2 20 2 b 0.50139547 -0.25099819 2 2b 2 2 a 20 2 0 0.21057780 0.47151010 2 2a 2 2 b 20 2 0 -0.21057780 -0.47151010 2 20 2 a 2 20 b 2 -0.28170624 0.08339919 2 20 2 b 2 20 a 2 0.28170624 -0.08339919 2 2b 2 2 2 b0 a a 0.15311066 0.24159516 2 2a 2 2 2 a0 b b 0.15311066 0.24159516 2 2a 2 2 2 b0 a b -0.07613838 -0.12419235 2 2b 2 2 2 a0 b a -0.07613838 -0.12419235 2 2a 2 2 2 b0 b a -0.07697228 -0.11740282 2 2b 2 2 2 a0 a b -0.07697228 -0.11740282 b 2a 2 b 2 20 2 a 0.04086024 -0.09169709 a 2b 2 a 2 20 2 b 0.04086024 -0.09169709 b 20 2 2 2 2a 2 0 -0.08977203 -0.00290289 a 20 2 2 2 2b 2 0 0.08977203 0.00290289 b 2b 2 a 2 20 2 a -0.08941461 0.06615029 a 2a 2 b 2 20 2 b -0.08941461 0.06615029 2 a0 2 2 b 20 2 2 0.00354149 0.08823972 2 b0 2 2 a 20 2 2 -0.00354149 -0.08823972 2 20 2 b a 2b 2 a -0.02591858 0.08232823 2 20 2 a b 2a 2 b -0.02591858 0.08232823 2 20 b 2 2 aa 2 b -0.03502899 0.07993204 2 20 a 2 2 bb 2 a -0.03502899 0.07993204 2 20 2 a b 2b 2 a 0.07556145 -0.07335952 2 20 2 b a 2a 2 b 0.07556145 -0.07335952 2 2a 2 2 a bb 2 0 0.03608118 0.07434476 2 2b 2 2 b aa 2 0 0.03608118 0.07434476 2 bb 2 a 2 20 a 2 0.00969309 -0.07273237 2 aa 2 b 2 20 b 2 0.00969309 -0.07273237 2 22 2 a 2 20 b 0 -0.00511757 -0.07249327 2 22 2 b 2 20 a 0 0.00511757 0.07249327 2 22 b 2 2 00 2 a 0.06584989 -0.03266772 2 22 a 2 2 00 2 b -0.06584989 0.03266772 2 a0 2 2 2 2a b b 0.06306757 0.01437482 2 b0 2 2 2 2b a a 0.06306757 0.01437482 2 2b 2 2 2 0b a a -0.02277971 -0.06143190 2 2a 2 2 2 0a b b -0.02277971 -0.06143190 2 2b 2 2 a ba 2 0 -0.04200938 -0.06097958 2 2a 2 2 b ab 2 0 -0.04200938 -0.06097958 b 20 2 2 2 a0 2 2 0.05481890 0.03442785 a 20 2 2 2 b0 2 2 -0.05481890 -0.03442785 2 aa b 2 2 20 2 b 0.03078299 -0.05450313 2 bb a 2 2 20 2 a 0.03078299 -0.05450313 2 a2 2 2 b 20 2 0 -0.01477001 -0.05409017 2 b2 2 2 a 20 2 0 0.01477001 0.05409017 2 2b 2 0 a 20 2 2 -0.04591411 -0.05385154 2 2a 2 0 b 20 2 2 0.04591411 0.05385154 2 2a b b 2 a0 2 2 -0.05233205 -0.02012415 2 2b a a 2 b0 2 2 -0.05233205 -0.02012415 2 b2 2 2 2 b0 a a 0.01200520 0.05029193 2 a2 2 2 2 a0 b b 0.01200520 0.05029193 Energy: -294.58953390 -294.53928121 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -294.788882797006 Nuclear energy 212.85767471 Kinetic energy 294.35162709 One electron energy -820.86900307 Two electron energy 313.22244556 Virial ratio 2.00148549 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.6 ===================== !MCSCF STATE 1.6 Energy -294.589533896934 Nuclear energy 212.85767471 Kinetic energy 294.70566086 One electron energy -821.05944297 Two electron energy 313.61223437 Virial ratio 1.99960596 !MCSCF STATE 1.6 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 2.6 ===================== !MCSCF STATE 2.6 Energy -294.539281207776 Nuclear energy 212.85767471 Kinetic energy 294.46160614 One electron energy -820.91651720 Two electron energy 313.51956129 Virial ratio 2.00026379 !MCSCF STATE 2.6 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 State-averaged charge density matrix saved on record 2141.2 (density set 1) No non-zero expectation values PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.64700 3 1 s 0.99926 2.1 2.00000 -11.31857 1 1 s 1.00033 3.1 2.00000 -1.43013 1 2 s 0.39409 3 2 s 0.78122 4.1 2.00000 -0.94383 1 2 s 0.65079 3 1 pz 0.59037 7 1 s 0.36301 5.1 2.00000 -0.65212 1 1 pz 0.64261 3 1 py 0.31355 3 1 pz -0.41487 7 1 s 0.72332 7 3 s -0.37885 6.1 1.96531 -0.59229 3 2 s 0.41019 3 1 py 0.55921 3 1 pz 0.58022 1.2 1.93353 -0.63333 1 1 px 0.42491 3 1 px 0.70303 2.2 0.40919 0.04570 1 1 px 0.87985 3 1 px -0.60235 1.3 2.00000 -15.64704 3 1 s 0.99928 2.3 2.00000 -1.32682 3 2 s 0.89030 3.3 2.00000 -0.78095 1 1 py 0.56001 3 1 py -0.39957 3 1 pz 0.72208 4.3 1.75839 -0.51483 3 1 py 0.76935 3 1 pz 0.49041 1.4 1.81960 -0.48721 3 1 px 0.88091 1.5 2.00000 -15.64620 3 1 s 0.99920 2.5 2.00000 -11.31858 1 1 s 1.00075 3.5 2.00000 -1.17772 1 2 s 0.69816 3 2 s 0.60767 3 1 py -0.25454 4.5 2.00000 -0.68615 1 2 s 0.26692 1 1 pz 0.65005 3 2 s -0.37897 7 1 s 0.78514 7 3 s -0.44566 5.5 1.77445 -0.48481 1 2 s -0.38223 1 1 pz 0.27074 3 2 s 0.57921 3 4 s 0.32260 3 5 s 0.58333 3 1 py 0.70630 1.6 1.80884 -0.41731 1 1 px 0.68646 3 1 px 0.58312 2.6 0.10342 0.29205 1 1 px -0.76961 3 1 px 1.04803 1.7 2.00000 -15.64621 3 1 s 0.99838 2.7 2.00000 -1.01021 1 1 py 0.54851 3 2 s 0.76588 3 1 pz 0.28829 3 1 py -0.27541 3 3 pz -0.28064 3.7 1.82542 -0.37877 1 1 py -0.42468 3 2 s 0.45783 3 5 s 0.32193 3 1 py 0.85947 1.8 0.60185 -0.04783 3 1 px 1.05200 Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 2 20 2 2 2 20 2 0 0.92048635 2 20 2 0 2 20 2 2 -0.17451059 2 22 2 2 2 00 2 0 -0.13987776 2 2b 2 a 2 b0 2 a 0.11223084 2 2a 2 b 2 a0 2 b 0.11223084 2 2b 2 a 2 a0 2 b -0.08219961 2 2a 2 b 2 b0 2 a -0.08219961 2 b0 2 a 2 2b 2 a 0.07561051 2 a0 2 b 2 2a 2 b 0.07561051 2 ba 2 2 2 ab 2 0 -0.06560895 2 ab 2 2 2 ba 2 0 -0.06560895 2 b0 2 a 2 2a 2 b -0.05478567 2 a0 2 b 2 2b 2 a -0.05478567 2 20 2 2 2 00 2 2 -0.05361841 Energy: -294.78888280 CI Coefficients of symmetry 6 ============================= 2 20 b 2 2 20 2 a -0.50097968 0.25105812 2 20 a 2 2 20 2 b 0.50097968 -0.25105812 2 2b 2 2 a 20 2 0 0.21085493 0.47213542 2 2a 2 2 b 20 2 0 -0.21085493 -0.47213542 2 20 2 a 2 20 b 2 -0.28132252 0.08326264 2 20 2 b 2 20 a 2 0.28132252 -0.08326264 2 2b 2 2 2 b0 a a 0.15314130 0.24185228 2 2a 2 2 2 a0 b b 0.15314130 0.24185228 2 2a 2 2 2 b0 a b -0.07621239 -0.12429176 2 2b 2 2 2 a0 b a -0.07621239 -0.12429176 2 2b 2 2 2 a0 a b -0.07692891 -0.11756053 2 2a 2 2 2 b0 b a -0.07692891 -0.11756053 b 2a 2 b 2 20 2 a 0.04092441 -0.09184049 a 2b 2 a 2 20 2 b 0.04092441 -0.09184049 b 20 2 2 2 2a 2 0 -0.08992144 -0.00272788 a 20 2 2 2 2b 2 0 0.08992144 0.00272788 b 2b 2 a 2 20 2 a -0.08956086 0.06636861 a 2a 2 b 2 20 2 b -0.08956086 0.06636861 2 a0 2 2 b 20 2 2 0.00343065 0.08785638 2 b0 2 2 a 20 2 2 -0.00343065 -0.08785638 2 20 2 b a 2b 2 a -0.02598554 0.08219761 2 20 2 a b 2a 2 b -0.02598554 0.08219761 2 20 b 2 2 aa 2 b -0.03504585 0.07970276 2 20 a 2 2 bb 2 a -0.03504585 0.07970276 2 20 2 a b 2b 2 a 0.07563827 -0.07316214 2 20 2 b a 2a 2 b 0.07563827 -0.07316214 2 2a 2 2 a bb 2 0 0.03617316 0.07455526 2 2b 2 2 b aa 2 0 0.03617316 0.07455526 2 bb 2 a 2 20 a 2 0.00968955 -0.07278622 2 aa 2 b 2 20 b 2 0.00968955 -0.07278622 2 22 2 a 2 20 b 0 -0.00510986 -0.07252634 2 22 2 b 2 20 a 0 0.00510986 0.07252634 2 22 b 2 2 00 2 a 0.06584989 -0.03266773 2 22 a 2 2 00 2 b -0.06584989 0.03266773 2 a0 2 2 2 2a b b 0.06302911 0.01426209 2 b0 2 2 2 2b a a 0.06302911 0.01426209 2 2b 2 2 2 0b a a -0.02342761 -0.06238443 2 2a 2 2 2 0a b b -0.02342761 -0.06238443 2 2b 2 2 a ba 2 0 -0.04125730 -0.05937831 2 2a 2 2 b ab 2 0 -0.04125730 -0.05937831 b 20 2 2 2 a0 2 2 0.05474776 0.03404369 a 20 2 2 2 b0 2 2 -0.05474776 -0.03404369 2 aa b 2 2 20 2 b 0.03079624 -0.05451153 2 bb a 2 2 20 2 a 0.03079624 -0.05451153 2 2b 2 0 a 20 2 2 -0.04597423 -0.05391790 2 2a 2 0 b 20 2 2 0.04597423 0.05391790 2 2a b b 2 a0 2 2 -0.05232959 -0.02016041 2 2b a a 2 b0 2 2 -0.05232959 -0.02016041 Energy: -294.58953390 -294.53928121 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 19.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 28.97 3.67 25.18 0.01 REAL TIME * 32.85 SEC DISK USED * 3.19 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 390 conf 670 CSFs N elec internal: 36606 conf 88770 CSFs N-1 el internal: 76788 conf 358740 CSFs N-2 el internal: 44177 conf 350834 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 1.19 sec, npass= 1 Memory used: 2.46 MW Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.78888280 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.56D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 358740 Number of internal configurations: 11301 Number of singly external configurations: 13307036 Number of doubly external configurations: 1820790 Total number of contracted configurations: 15139127 Total number of uncontracted configurations: 2014158243 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D+00 FXMAX= 0.69D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34589209 Zeroth-order valence energy: -23.30823499 Zeroth-order total energy: -158.79645237 First-order energy: -135.99243042 Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.89 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1001177 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 1.07465135 -0.02239541 -294.81127820 -0.02239541 -0.93045233 0.75D-01 0.17D+00 5.30 2 1 1 1.24357230 -1.00595385 -295.79483665 -0.98355845 0.00068845 0.12D-03 0.11D-03 14.31 3 1 1 1.24357677 -1.00654681 -295.79542961 -0.00059296 -0.00049435 0.12D-05 0.17D-06 23.21 4 1 1 1.24362117 -1.00656297 -295.79544576 -0.00001615 0.00000118 0.93D-08 0.24D-08 32.08 5 1 1 1.24362075 -1.00656286 -295.79544566 0.00000010 -0.00000249 0.12D-09 0.16D-10 40.96 6 1 1 1.24362095 -1.00656292 -295.79544572 -0.00000006 0.00000001 0.18D-11 0.23D-12 49.79 Energies without level shift correction: 6 1 1 1.24362095 -0.93347664 -295.72235944 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00439817 0.00198470 Space S -0.18931356 0.07431907 Space P -0.73976491 0.16731717 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.1% S 16.0% 14.2% P 0.3% 57.8% 0.5% Initialization: 5.7% Other: 2.4% Total CPU: 49.8 seconds ===================================== gnormi= 1.00198470 gnorms= 0.07431907 gnormp= 0.16731717 gnorm= 1.24362095 ecorri= -0.00439817 ecorrs= -0.18931356 ecorrp= -0.73976491 ecorr= -1.00656292 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9204863 22222/222\222/022\ 0.1944303 222220222022220222 -0.1745104 222222222222200220 -0.1398783 2222/0222\2222/22\ 0.1303964 2222/\2222222/\220 0.0841528 2222//2222222\\220 0.0815187 222220222222200222 -0.0536177 22222/222/222\022\ -0.0520152 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 0.00198470 -0.00439817 0.99707785 Singles 0.07431907 -0.18931354 -0.40827160 Pairs 0.16731717 -0.73976490 -1.59536918 Total 1.24362095 -0.93347661 -1.00656292 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.78888280 Nuclear energy 212.85767471 Kinetic energy 294.99263201 One electron energy -820.47214821 Two electron energy 311.81902778 Virial quotient -1.00272147 Correlation energy -1.00656292 !RSPT2 STATE 1.1 Energy -295.795445720209 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> -295.603016743170 Correlation energy -1.01247402 !RSPT3 STATE 1.1 Energy -295.801356813948 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 19.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 548.15 519.17 3.67 25.18 0.01 REAL TIME * 557.60 SEC DISK USED * 3.19 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: 6 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 350 conf 610 CSFs N elec internal: 36606 conf 88770 CSFs N-1 el internal: 75260 conf 358244 CSFs N-2 el internal: 40780 conf 348877 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.58953390 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.30D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 358244 Number of internal configurations: 11068 Number of singly external configurations: 13305178 Number of doubly external configurations: 1820790 Total number of contracted configurations: 15137036 Total number of uncontracted configurations: 2002814725 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D+00 FXMAX= 0.57D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34589209 Zeroth-order valence energy: -22.18564854 Zeroth-order total energy: -157.67386592 First-order energy: -136.91566798 Diagonal Coupling coefficients finished. Storage:15286705 words, CPU-Time: 0.62 seconds. Energy denominators for pairs finished in 0 passes. Storage: 990576 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 1.08842452 -0.02652736 -294.61606125 -0.02652736 -0.94763692 0.88D-01 0.17D+00 3.62 2 1 1 1.26213648 -1.02655943 -295.61609333 -1.00003208 0.00138721 0.25D-03 0.99D-04 12.34 3 1 1 1.26165761 -1.02711372 -295.61664762 -0.00055429 -0.00056921 0.35D-05 0.27D-06 21.03 4 1 1 1.26172151 -1.02713798 -295.61667188 -0.00002426 0.00000868 0.71D-07 0.40D-08 29.75 5 1 1 1.26172585 -1.02713937 -295.61667326 -0.00000139 -0.00000456 0.32D-08 0.43D-10 38.43 6 1 1 1.26172624 -1.02713948 -295.61667338 -0.00000012 0.00000011 0.16D-09 0.14D-11 47.13 7 1 1 1.26172638 -1.02713952 -295.61667342 -0.00000004 -0.00000008 0.13D-10 0.39D-13 55.85 Energies without level shift correction: 7 1 1 1.26172638 -0.94862161 -295.53815551 Energy contributions for state 1.6: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00417919 0.00252771 Space S -0.19763571 0.08751774 Space P -0.74680671 0.17168093 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.0% S 16.4% 14.8% P 0.2% 60.7% 0.5% Initialization: 1.9% Other: 2.5% Total CPU: 55.8 seconds ===================================== gnormi= 1.00252771 gnorms= 0.08751774 gnormp= 0.17168093 gnorm= 1.26172638 ecorri= -0.00417919 ecorrs= -0.19763571 ecorrp= -0.74680671 ecorr= -1.02713952 Reference coefficients greater than 0.0500000 ============================================= 22222022/22222022\ 0.7084989 222220222/222202\2 -0.3978524 22222/222222\20220 -0.2981814 22222/2222222/02\\ 0.2652400 222/2/222\2222022\ -0.1551265 222/2022222222\220 0.1271680 2222/022222222/2\\ 0.1091684 222220222/22\2/22\ -0.1016287 22222222/22220022\ -0.0931279 222220222/22/2\22\ -0.0860012 222/202222222\0222 -0.0774242 22222/22\/222\0222 0.0706496 22222/222022\20222 0.0650146 222222222/222002\2 0.0647931 22222/222222/\\220 0.0626506 22222/22/\222\0222 0.0589029 2222//222\22\2/22\ 0.0545459 2222/\22/22222022\ 0.0543555 222/222222222\0220 -0.0534360 2222//22\22222022\ 0.0533441 2222/022\/2222\222 0.0514493 2222//22/2222\\22\ 0.0514381 2222/\22/2222/\22\ 0.0512366 RESULTS FOR STATE 1.6 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00252771 -0.00417918 1.01808932 Singles 0.08751774 -0.19763571 -0.42798825 Pairs 0.17168093 -0.74680671 -1.61724060 Total 1.26172638 -0.94862161 -1.02713952 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.58953390 Nuclear energy 212.85767471 Kinetic energy 295.31780217 One electron energy -820.52393284 Two electron energy 312.04958472 Virial quotient -1.00101203 Correlation energy -1.02713952 !RSPT2 STATE 1.6 Energy -295.616673421790 Properties without orbital relaxation: !RSPT2 STATE 1.6 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.6|H|1.6> -295.392932631167 Correlation energy -1.01366938 !RSPT3 STATE 1.6 Energy -295.603203278006 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 19.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 1062.43 514.28 519.17 3.67 25.18 0.01 REAL TIME * 1078.07 SEC DISK USED * 3.19 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 6 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 350 conf 610 CSFs N elec internal: 36606 conf 88770 CSFs N-1 el internal: 75260 conf 358244 CSFs N-2 el internal: 40780 conf 348877 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -294.53928121 1 -294.58953390 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.97D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 358244 Number of internal configurations: 11068 Number of singly external configurations: 13305178 Number of doubly external configurations: 1820790 Total number of contracted configurations: 15137036 Total number of uncontracted configurations: 2002814725 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D+00 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34589209 Zeroth-order valence energy: -22.13051960 Zeroth-order total energy: -157.61873698 First-order energy: -136.92054423 Diagonal Coupling coefficients finished. Storage:15286705 words, CPU-Time: 0.63 seconds. Energy denominators for pairs finished in 0 passes. Storage: 990576 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 2 1.11136598 -0.03340980 -294.57269100 -0.03340980 -0.97806348 0.11D+00 0.17D+00 6.01 2 1 2 1.28660295 -1.06511744 -295.60439865 -1.03170765 0.00180626 0.34D-03 0.11D-03 14.79 3 1 2 1.28635844 -1.06584037 -295.60512157 -0.00072292 -0.00064424 0.61D-05 0.39D-06 23.56 4 1 2 1.28642452 -1.06586633 -295.60514753 -0.00002596 0.00001118 0.22D-06 0.73D-08 32.35 5 1 2 1.28643287 -1.06586895 -295.60515016 -0.00000263 -0.00000534 0.45D-07 0.13D-09 41.10 6 1 2 1.28643362 -1.06586919 -295.60515040 -0.00000024 0.00000019 0.16D-07 0.16D-10 49.83 7 1 2 1.28643433 -1.06586940 -295.60515061 -0.00000021 -0.00000010 0.67D-08 0.54D-11 58.56 Energies without level shift correction: 7 1 2 1.28643433 -0.97993910 -295.51922031 Energy contributions for state 1.6: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00523484 0.00377614 Space S -0.22629756 0.10965144 Space P -0.74840671 0.17300675 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.8% S 15.8% 14.2% P 0.2% 58.2% 0.5% Initialization: 1.9% Other: 2.4% Total CPU: 58.6 seconds ===================================== gnormi= 1.00377614 gnorms= 0.10965144 gnormp= 0.17300675 gnorm= 1.28643433 ecorri= -0.00523484 ecorrs= -0.22629756 ecorrp= -0.74840671 ecorr= -1.06586940 Reference coefficients greater than 0.0500000 ============================================= 22222/222222\20220 0.6677004 22222/2222222/02\\ -0.4189017 22222022/22222022\ 0.3550493 222220222/22\2/22\ -0.1553595 22222/222222/\\220 -0.1291336 22222022/2222\/22\ 0.1270018 2222//222\222202\2 0.1260707 2222/0222222\20222 -0.1242438 222220222/222202\2 -0.1177527 222/2\222/2222022\ 0.1173091 222/2/222\2222022\ -0.1149561 22222/22222220/2\\ 0.1080528 222222222/222202\0 0.1025656 2222//22\22222022\ 0.0944216 2222/22222222/02\\ -0.0831301 22222/22\/2222\220 0.0776783 22222/222022\20222 -0.0762551 2222/2222222\20220 0.0702599 22222/222222\02220 -0.0594897 22222022/2222/\22\ 0.0561275 22220/222222\20222 -0.0538442 2222//222\22\2/22\ -0.0531174 RESULTS FOR STATE 2.6 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00377614 -0.00523483 1.05448164 Singles 0.10965144 -0.22629755 -0.49228291 Pairs 0.17300675 -0.74840671 -1.62806813 Total 1.28643433 -0.97993909 -1.06586940 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.53928121 Nuclear energy 212.85767471 Kinetic energy 295.08393014 One electron energy -820.29927697 Two electron energy 311.83645166 Virial quotient -1.00176635 Correlation energy -1.06586940 !RSPT2 STATE 2.6 Energy -295.605150610577 Properties without orbital relaxation: !RSPT2 STATE 2.6 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.6|H|2.6> -295.340976721655 Correlation energy -1.03132864 !RSPT3 STATE 2.6 Energy -295.570609847024 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 19.59 500 610 700 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 * 1577.60 515.18 514.28 519.17 3.67 25.18 0.01 REAL TIME * 1599.46 SEC DISK USED * 3.19 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 390 conf 670 CSFs N elec internal: 36606 conf 88770 CSFs N-1 el internal: 76788 conf 358740 CSFs N-2 el internal: 44177 conf 350834 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.78888280 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.56D-02 Number of N-2 electron functions: 324 Number of N-1 electron functions: 358740 Number of internal configurations: 11301 Number of singly external configurations: 13307036 Number of doubly external configurations: 1820790 Total number of contracted configurations: 15139127 Total number of uncontracted configurations: 2014158243 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D+00 FXMAX= 0.69D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34589209 Zeroth-order valence energy: -15.95671729 Zeroth-order total energy: -151.44493467 First-order energy: -143.34394813 Diagonal Coupling coefficients finished. Storage:15543204 words, CPU-Time: 0.64 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1001177 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 1.06957033 -0.02087110 -294.80975390 -0.02087110 -0.92357360 0.70D-01 0.17D+00 3.46 2 1 1 1.23744192 -0.99725963 -295.78614242 -0.97638853 0.00064344 0.97D-04 0.99D-04 12.13 3 1 1 1.23744740 -0.99780307 -295.78668586 -0.00054344 -0.00045159 0.91D-06 0.14D-06 20.90 4 1 1 1.23748790 -0.99781758 -295.78670038 -0.00001452 0.00000067 0.55D-08 0.19D-08 29.65 5 1 1 1.23748744 -0.99781745 -295.78670024 0.00000014 -0.00000208 0.62D-10 0.10D-10 38.37 6 1 1 1.23748760 -0.99781749 -295.78670029 -0.00000004 -0.00000000 0.66D-12 0.13D-12 47.14 Energies without level shift correction: 6 1 1 1.23748760 -0.92657121 -295.71545401 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00426087 0.00184631 Space S -0.18410037 0.06929483 Space P -0.73820998 0.16634645 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.1% S 16.6% 14.7% P 0.3% 60.1% 0.4% Initialization: 2.3% Other: 2.5% Total CPU: 47.1 seconds ===================================== gnormi= 1.00184631 gnorms= 0.06929483 gnormp= 0.16634645 gnorm= 1.23748760 ecorri= -0.00426087 ecorrs= -0.18410037 ecorrp= -0.73820998 ecorr= -0.99781749 Reference coefficients greater than 0.0500000 ============================================= 222220222222220220 0.9204863 22222/222\222/022\ 0.1944303 222220222022220222 -0.1745104 222222222222200220 -0.1398783 2222/0222\2222/22\ 0.1303964 2222/\2222222/\220 0.0841528 2222//2222222\\220 0.0815187 222220222222200222 -0.0536177 22222/222/222\022\ -0.0520152 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 0.00184631 -0.00426087 0.98864048 Singles 0.06929483 -0.18410036 -0.39651257 Pairs 0.16634645 -0.73820997 -1.58994541 Total 1.23748760 -0.92657119 -0.99781749 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.78888280 Nuclear energy 212.85767471 Kinetic energy 294.98948477 One electron energy -820.47243067 Two electron energy 311.82805568 Virial quotient -1.00270252 Correlation energy -0.99781749 !RSPT2 STATE 1.1 Energy -295.786700288572 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> -295.607352550746 Correlation energy -1.01284616 !RSPT3 STATE 1.1 Energy -295.801728954526 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 19.59 500 610 700 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 * 2091.82 514.22 515.18 514.28 519.17 3.67 25.18 0.01 REAL TIME * 2119.21 SEC DISK USED * 3.19 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: 6 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 350 conf 610 CSFs N elec internal: 36606 conf 88770 CSFs N-1 el internal: 75260 conf 358244 CSFs N-2 el internal: 40780 conf 348877 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -294.58953390 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.30D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 358244 Number of internal configurations: 11068 Number of singly external configurations: 13305178 Number of doubly external configurations: 1820790 Total number of contracted configurations: 15137036 Total number of uncontracted configurations: 2002814725 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D+00 FXMAX= 0.57D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34589209 Zeroth-order valence energy: -15.21136641 Zeroth-order total energy: -150.69958380 First-order energy: -143.88995010 Diagonal Coupling coefficients finished. Storage:15286705 words, CPU-Time: 0.62 seconds. Energy denominators for pairs finished in 0 passes. Storage: 990576 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 1.07218790 -0.02165637 -294.61119027 -0.02165637 -0.92681716 0.72D-01 0.17D+00 3.67 2 1 1 1.24170254 -0.99952599 -295.58905989 -0.97786962 0.00119418 0.14D-03 0.80D-04 12.45 3 1 1 1.24105093 -0.99987127 -295.58940516 -0.00034528 -0.00043427 0.12D-05 0.16D-06 21.24 4 1 1 1.24110450 -0.99989008 -295.58942398 -0.00001882 0.00000515 0.12D-07 0.19D-08 29.99 5 1 1 1.24110504 -0.99989027 -295.58942417 -0.00000019 -0.00000237 0.21D-09 0.13D-10 38.77 6 1 1 1.24110530 -0.99989035 -295.58942424 -0.00000008 0.00000004 0.48D-11 0.18D-12 47.54 Energies without level shift correction: 6 1 1 1.24110530 -0.92755876 -295.51709265 Energy contributions for state 1.6: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00370068 0.00182850 Space S -0.18357322 0.07147511 Space P -0.74028486 0.16780169 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.5% S 16.5% 14.6% P 0.3% 59.9% 0.5% Initialization: 2.3% Other: 2.5% Total CPU: 47.5 seconds ===================================== gnormi= 1.00182850 gnorms= 0.07147511 gnormp= 0.16780169 gnorm= 1.24110530 ecorri= -0.00370068 ecorrs= -0.18357322 ecorrp= -0.74028486 ecorr= -0.99989035 Reference coefficients greater than 0.0500000 ============================================= 22222022/22222022\ 0.7084989 222220222/222202\2 -0.3978524 22222/222222\20220 -0.2981814 22222/2222222/02\\ 0.2652400 222/2/222\2222022\ -0.1551265 222/2022222222\220 0.1271680 2222/022222222/2\\ 0.1091684 222220222/22\2/22\ -0.1016287 22222222/22220022\ -0.0931279 222220222/22/2\22\ -0.0860012 222/202222222\0222 -0.0774242 22222/22\/222\0222 0.0706496 22222/222022\20222 0.0650146 222222222/222002\2 0.0647931 22222/222222/\\220 0.0626506 22222/22/\222\0222 0.0589029 2222//222\22\2/22\ 0.0545459 2222/\22/22222022\ 0.0543555 222/222222222\0220 -0.0534360 2222//22\22222022\ 0.0533441 2222/022\/2222\222 0.0514493 2222//22/2222\\22\ 0.0514381 2222/\22/2222/\22\ 0.0512366 RESULTS FOR STATE 1.6 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00182850 -0.00370068 0.99191180 Singles 0.07147511 -0.18357320 -0.39577671 Pairs 0.16780169 -0.74028485 -1.59602543 Total 1.24110530 -0.92755873 -0.99989035 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.58953390 Nuclear energy 212.85767471 Kinetic energy 295.31519977 One electron energy -820.56458801 Two electron energy 312.11748906 Virial quotient -1.00092858 Correlation energy -0.99989035 !RSPT2 STATE 1.6 Energy -295.589424242913 Properties without orbital relaxation: !RSPT2 STATE 1.6 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.6|H|1.6> -295.405602763605 Correlation energy -1.01282738 !RSPT3 STATE 1.6 Energy -295.602361281031 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 19.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 2596.82 505.00 514.22 515.18 514.28 519.17 3.67 25.18 0.01 REAL TIME * 2629.78 SEC DISK USED * 3.19 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 6 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 350 conf 610 CSFs N elec internal: 36606 conf 88770 CSFs N-1 el internal: 75260 conf 358244 CSFs N-2 el internal: 40780 conf 348877 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 0 1 0 2 0 1 0 ) Number of closed-shell orbitals: 8 ( 3 0 2 0 2 0 1 0 ) Number of active orbitals: 10 ( 1 2 1 1 1 2 1 1 ) Number of external orbitals: 298 ( 54 30 42 22 55 30 43 22 ) 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: 12 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -294.53928121 1 -294.58953390 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.97D-01 Number of N-2 electron functions: 324 Number of N-1 electron functions: 358244 Number of internal configurations: 11068 Number of singly external configurations: 13305178 Number of doubly external configurations: 1820790 Total number of contracted configurations: 15137036 Total number of uncontracted configurations: 2002814725 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.11D+00 FXMAX= 0.10D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 212.85767471 Core energy: -348.34589209 Zeroth-order valence energy: -15.20785878 Zeroth-order total energy: -150.69607616 First-order energy: -143.84320505 Diagonal Coupling coefficients finished. Storage:15286705 words, CPU-Time: 0.62 seconds. Energy denominators for pairs finished in 0 passes. Storage: 990576 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 2 1.08489758 -0.02546927 -294.56475048 -0.02546927 -0.95047648 0.85D-01 0.17D+00 5.98 2 1 2 1.25527821 -1.02799579 -295.56727700 -1.00252651 0.00141968 0.17D-03 0.80D-04 14.76 3 1 2 1.25469531 -1.02839241 -295.56767362 -0.00039662 -0.00045703 0.13D-05 0.19D-06 23.54 4 1 2 1.25475559 -1.02841336 -295.56769457 -0.00002095 0.00000459 0.13D-07 0.21D-08 32.32 5 1 2 1.25475592 -1.02841348 -295.56769469 -0.00000012 -0.00000243 0.20D-09 0.16D-10 41.08 6 1 2 1.25475624 -1.02841358 -295.56769479 -0.00000010 0.00000003 0.41D-11 0.21D-12 49.82 Energies without level shift correction: 6 1 2 1.25475624 -0.95198671 -295.49126791 Energy contributions for state 1.6: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00438483 0.00225803 Space S -0.20637995 0.08390642 Space P -0.74122193 0.16859180 ===================================== Analysis of CPU times by interactions ===================================== I S P I 8.0% S 15.6% 13.9% P 0.3% 57.1% 0.5% Initialization: 2.2% Other: 2.3% Total CPU: 49.8 seconds ===================================== gnormi= 1.00225803 gnorms= 0.08390642 gnormp= 0.16859180 gnorm= 1.25475624 ecorri= -0.00438483 ecorrs= -0.20637995 ecorrp= -0.74122193 ecorr= -1.02841358 Reference coefficients greater than 0.0500000 ============================================= 22222/222222\20220 0.6677004 22222/2222222/02\\ -0.4189017 22222022/22222022\ 0.3550493 222220222/22\2/22\ -0.1553595 22222/222222/\\220 -0.1291336 22222022/2222\/22\ 0.1270018 2222//222\222202\2 0.1260707 2222/0222222\20222 -0.1242438 222220222/222202\2 -0.1177527 222/2\222/2222022\ 0.1173091 222/2/222\2222022\ -0.1149561 22222/22222220/2\\ 0.1080528 222222222/222202\0 0.1025656 2222//22\22222022\ 0.0944216 2222/22222222/02\\ -0.0831301 22222/22\/2222\220 0.0776783 22222/222022\20222 -0.0762551 2222/2222222\20220 0.0702599 22222/222222\02220 -0.0594897 22222022/2222/\22\ 0.0561275 22220/222222\20222 -0.0538442 2222//222\22\2/22\ -0.0531174 RESULTS FOR STATE 2.6 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00225803 -0.00438483 1.01893984 Singles 0.08390642 -0.20637992 -0.44589683 Pairs 0.16859180 -0.74122192 -1.60145658 Total 1.25475624 -0.95198668 -1.02841358 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -294.53928121 Nuclear energy 212.85767471 Kinetic energy 295.09391374 One electron energy -820.39369284 Two electron energy 311.96832335 Virial quotient -1.00160553 Correlation energy -1.02841358 !RSPT2 STATE 2.6 Energy -295.567694785175 Properties without orbital relaxation: !RSPT2 STATE 2.6 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.6|H|2.6> -295.361828049008 Correlation energy -1.03209577 !RSPT3 STATE 2.6 Energy -295.571376977864 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 968.81 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 19.59 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 3103.89 507.06 505.00 514.22 515.18 514.28 519.17 3.67 25.18 0.01 REAL TIME * 3142.43 SEC DISK USED * 3.19 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -295.571376977864 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -295.57137698 -295.60236128 -295.80172895 -295.57060985 -295.60320328 -295.80135681 -294.53928121 ********************************************************************************************************************************** Molpro calculation terminated