Working directory : /state/partition1/1195007/molpro.zGWMPwwz75/ Global scratch directory : /state/partition1/1195007/molpro.zGWMPwwz75/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195007/molpro.zGWMPwwz75/ id : irsamc Nodes nprocs compute-14-4.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.00 sec ***,furan, CASPT3(6,6)/aug-cc-pVTZ 1A1,1B2,2B2 calculation memory,2000,m file,2,furan_sa3cas6_avtz_b2.wfu GEOMTYP=xyz BOHR GEOMETRY={ 9 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 2.06365826 -0.60051250 C 0.00000000 -2.06365826 -0.60051250 C 0.00000000 1.35348578 1.86336416 C 0.00000000 -1.35348578 1.86336416 O 0.00000000 0.00000000 -2.13945332 H 0.00000000 3.86337287 -1.53765695 H 0.00000000 -3.86337287 -1.53765695 H 0.00000000 2.59168789 3.47168051 H 0.00000000 -2.59168789 3.47168051} BASIS=AVTZ INT {MULTI occ,9,4,6,2 closed,9,0,6,0 wf,36,1,0 wf,36,3,0 state,2 canonical print,orbitals,civector} {RS3,shift=0.3 wf,36,1,0} {RS3,shift=0.3 wf,36,3,0} {RS3,shift=0.3 wf,36,3,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,36,1,0} {RS3,shift=0.3,ipea=0.25 wf,36,3,0} {RS3,shift=0.3,ipea=0.25 wf,36,3,0 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 * furan, CASPT3(6,6)/aug-cc-pVTZ 1A1,1B2,2B2 calculation 64 bit serial version DATE: 11-Jan-22 TIME: 18:46:12 ********************************************************************************************************************************** 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_sa3cas6_avtz_b2.wfu assigned. Implementation=df Size= 20.07 MB PROGRAM * RESTART Reading variables from file 2 _AVOGAD = 0.60221367D+24 1/MOL _BOLTZ = 0.00000000 _EV = 0.03674932 _ENULL = 0.00000000 _KJOULE = 0.00038088 _KJOULE/MOL = 0.00038088 _CM = 0.00000456 _CM-1 = 0.00000456 _DEB2SI = 0.00000000 _AMU2AU = 1822.88839000 _KCAL = 0.00159360 _KCAL/MOL = 0.00159360 _KELVIN = 0.00000317 _JOULE = 0.00000000 _HERTZ = 0.00000000 _HZ = 0.00000000 _PLANCK = 0.00000000 _TOA = 0.52917721 _TOANG = 0.52917721 _TOCM = 0.21947463D+06 CM-1 _TODEBYE = 2.54158000 _TOE = 0.00000000 _TOEV = 27.21138505 _TOHERTZ = 0.65796839D+16 HZ _TOHZ = 0.65796839D+16 HZ _TOK = 0.31577504D+06 K _TOKCAL = 627.50960000 _TOKELVIN = 0.31577504D+06 K _TOKJ = 2625.50000000 _TOKJOULE = 2625.50000000 _TOKG = 0.00000000 _ANG = 1.88972612 _ANGSTROM = 1.88972612 _FNUC = 0.00000000 _BASIS = AVTZ _ZUNIT = BOHR _NELEC = 36.00000000 _PROGRAM = MULTI _DMX(2:3) = 0.00000000 0.00000000 _DMY(2:3) = 0.00000000 0.00000000 _DMZ(1:3) = 0.34204325 0.07119037 -0.44113245 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.29831146 _HOMO = 1.40000000 _EHOMO = -0.31732648 _LUMO = 3.20000000 _ELUMO = 0.16164547 _ENERGY(1:3) = -228.74753614 -228.50718695 -228.46171170 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 161.10822978 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 09-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/FURAN/molpro.xml _PGROUP = C2v _TIME = 16:07:19 _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) = -2.41592410 -2.41592410 -2.41592410 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = 1.90664048 1.90664048 1.90664048 _TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:3) = 0.70709936 0.98960366 -0.00000000 _TRDMZ(1:3) = -0.00000000 -0.00000000 0.72548633 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.07 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.02 REAL TIME * 0.19 SEC DISK USED * 31.56 MB ********************************************************************************************************************************** SETTING GEOMTYP = XYZ ZUNIT=BOHR SETTING BASIS = AVTZ Using spherical harmonics Library entry C S aug-cc-pVTZ selected for orbital group 1 Library entry C P aug-cc-pVTZ selected for orbital group 1 Library entry C D aug-cc-pVTZ selected for orbital group 1 Library entry C F aug-cc-pVTZ selected for orbital group 1 Library entry O S aug-cc-pVTZ selected for orbital group 2 Library entry O P aug-cc-pVTZ selected for orbital group 2 Library entry O D aug-cc-pVTZ selected for orbital group 2 Library entry O F aug-cc-pVTZ selected for orbital group 2 Library entry H S aug-cc-pVTZ selected for orbital group 3 Library entry H P aug-cc-pVTZ selected for orbital group 3 Library entry H D aug-cc-pVTZ selected for orbital group 3 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 2.063658260 -0.600512500 2 C 6.00 0.000000000 -2.063658260 -0.600512500 3 C 6.00 0.000000000 1.353485780 1.863364160 4 C 6.00 0.000000000 -1.353485780 1.863364160 5 O 8.00 0.000000000 0.000000000 -2.139453320 6 H 1.00 0.000000000 3.863372870 -1.537656950 7 H 1.00 0.000000000 -3.863372870 -1.537656950 8 H 1.00 0.000000000 2.591687890 3.471680510 9 H 1.00 0.000000000 -2.591687890 3.471680510 Bond lengths in Bohr (Angstrom) 1-3 2.564182744 1-5 2.574300733 1-6 2.029091520 2-4 2.564182744 2-5 2.574300733 ( 1.356907073) ( 1.362261282) ( 1.073748991) ( 1.356907073) ( 1.362261282) 2-7 2.029091520 3-4 2.706971560 3-8 2.029735438 4-9 2.029735438 ( 1.073748991) ( 1.432467660) ( 1.074089738) ( 1.074089738) Bond angles 1-3-4 106.07876840 1-3-8 126.32946675 1-5-2 106.57368368 2-4-3 106.07876840 2-4-9 126.32946675 3-1-5 110.63438976 3-1-6 133.58558920 3-4-9 127.59176485 4-2-5 110.63438976 4-2-7 133.58558920 4-3-8 127.59176485 5-1-6 115.78002104 5-2-7 115.78002104 NUCLEAR CHARGE: 36 NUMBER OF PRIMITIVE AOS: 443 NUMBER OF SYMMETRY AOS: 390 NUMBER OF CONTRACTIONS: 322 ( 111A1 + 57B1 + 103B2 + 51A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 5 ( 3A1 + 0B1 + 2B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 24 ( 10A1 + 3B1 + 9B2 + 2A2 ) NUCLEAR REPULSION ENERGY 161.10822978 Eigenvalues of metric 1 0.151E-04 0.254E-04 0.480E-04 0.622E-04 0.115E-03 0.240E-03 0.428E-03 0.561E-03 2 0.146E-02 0.290E-02 0.310E-02 0.465E-02 0.576E-02 0.962E-02 0.146E-01 0.162E-01 3 0.388E-05 0.582E-05 0.939E-05 0.136E-04 0.243E-04 0.619E-04 0.897E-04 0.125E-03 4 0.280E-03 0.195E-02 0.224E-02 0.266E-02 0.363E-02 0.418E-02 0.696E-02 0.744E-02 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 2044.985 MB (compressed) written to integral file ( 61.6%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 345495793. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 11 SEGMENT LENGTH: 31999968 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 415286534. AND WROTE 341365129. INTEGRALS IN 983 RECORDS. CPU TIME: 6.39 SEC, REAL TIME: 8.56 SEC SORT2 READ 341365129. AND WROTE 345495793. INTEGRALS IN 7801 RECORDS. CPU TIME: 3.92 SEC, REAL TIME: 5.10 SEC FILE SIZES: FILE 1: 2077.4 MBYTE, FILE 4: 4123.0 MBYTE, TOTAL: 6200.4 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 1727.10 500 700 610 900 950 970 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 20.07 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 28.92 28.79 0.02 REAL TIME * 34.10 SEC DISK USED * 5.79 GB ********************************************************************************************************************************** PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) D.A. Kreplin, P.J. Knowles, H.-J. Werner (2019) Number of closed-shell orbitals: 15 ( 9 0 6 0 ) Number of active orbitals: 6 ( 0 4 0 2 ) Number of external orbitals: 301 ( 102 53 97 49 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 95 (208 determinants, 400 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=3 Number of states: 2 Number of CSFs: 80 (192 determinants, 400 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: 1810 ( 0 closed/active, 1500 closed/virtual, 0 active/active, 310 active/virtual ) Total number of variables: 2402 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 8 8 0 -228.57214493 -228.57214493 -0.00000000 0.00000022 0.00000000 0.00000000 0.91E-06 4.04 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.17E-09) Final energy: -228.57214493 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 5 1 s 0.99859 2.1 2.00000 0.00000 1 1 s 1.00056 3.1 2.00000 0.00000 3 1 s 1.00070 4.1 2.00000 0.00000 1 2 s 0.38302 3 4 s -0.31184 5 2 s 0.79624 5.1 2.00000 0.00000 1 2 s 0.32515 1 1 pz 0.30510 3 2 s 0.76499 5 2 s -0.33130 6.1 2.00000 0.00000 1 2 s -0.60833 1 1 py -0.28004 3 2 s 0.33296 3 1 pz 0.32504 3 1 py -0.27759 6 1 s -0.52759 6 3 s 0.28994 8 1 s 0.25104 7.1 2.00000 0.00000 1 1 py 0.43994 3 1 pz 0.37234 5 1 pz -0.42978 6 1 s 0.41537 8 1 s 0.43912 8.1 2.00000 0.00000 3 1 pz 0.36966 3 1 py 0.47624 5 1 pz 0.63120 8 1 s 0.53708 8 3 s -0.25820 9.1 2.00000 0.00000 1 1 pz 0.53112 3 1 pz -0.29830 3 1 py 0.67444 5 1 pz -0.32827 6 1 s -0.42039 1.2 1.00000 0.00000 1 1 px 0.43060 5 1 px 0.72442 2.2 1.00000 0.00000 3 1 px 0.70834 5 1 px -0.43700 3.2 1.00000 0.00000 1 1 px 0.67250 1 4 px 0.32365 3 1 px -0.39419 3 4 px -0.26441 5 1 px -0.51050 4.2 1.00000 0.00000 1 4 px 0.83138 1 3 d1+ -0.38665 3 3 px 0.33565 3 4 px 0.43538 5 4 px -0.69680 6 3 px -0.30372 1.3 2.00000 0.00000 1 1 s 1.00095 2.3 2.00000 0.00000 3 1 s 1.00028 3.3 2.00000 0.00000 1 2 s 0.78918 3 2 s 0.39148 5 1 py 0.32986 6 1 s 0.30887 6 3 s -0.28155 4.3 2.00000 0.00000 1 1 pz 0.51595 3 2 s 0.57045 3 1 py 0.25394 5 1 py -0.44165 8 1 s 0.39433 8 3 s -0.27678 5.3 2.00000 0.00000 1 4 s 0.27890 1 5 s 0.31597 1 1 py 0.62911 3 5 s -0.38121 5 1 py -0.47384 6 1 s 0.66980 6 3 s -0.44369 8 1 s -0.27115 6.3 2.00000 0.00000 1 1 py 0.27078 1 1 pz -0.48039 3 4 s 0.33948 3 5 s 0.34219 3 1 pz 0.64727 6 1 s 0.31132 8 1 s 0.66170 8 3 s -0.40673 1.4 1.00000 0.00000 1 1 px 0.75264 3 1 px 0.48322 2.4 1.00000 0.00000 1 1 px -0.69098 3 1 px 0.99131 CI Coefficients of symmetry 1 ============================= 2200 20 0.96649040 2220 00 -0.12884633 2ab0 ba -0.08159255 2ba0 ab -0.08159255 2200 02 -0.08040196 2000 22 -0.07536477 2020 20 -0.06290464 Energy: -228.74753612 CI Coefficients of symmetry 3 ============================= 220b a0 0.64004423 -0.23662342 220a b0 -0.64004423 0.23662342 22a0 b0 -0.24112365 -0.63902815 22b0 a0 0.24112365 0.63902815 a220 b0 0.03375881 0.08652459 b220 a0 -0.03375881 -0.08652459 2a00 2b -0.01214243 0.08347721 2b00 2a 0.01214243 -0.08347721 200a 2b -0.06988154 0.02363575 200b 2a 0.06988154 -0.02363575 220a 0b 0.06932092 0.00710788 220b 0a -0.06932092 -0.00710788 22b0 0a -0.00978088 0.05792986 22a0 0b 0.00978088 -0.05792986 200a b2 0.05733197 -0.01488583 200b a2 -0.05733197 0.01488583 a200 2b -0.00284852 -0.05062465 b200 2a 0.00284852 0.05062465 b2ba a0 0.05011878 -0.01982223 a2ab b0 0.05011878 -0.01982223 Energy: -228.50718693 -228.46171174 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -228.747536121541 Nuclear energy 161.10822978 Kinetic energy 228.78949405 One electron energy -630.15550378 Two electron energy 240.29973788 Virial ratio 1.99981661 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.34204328 Dipole moment /Debye 0.00000000 0.00000000 0.86933036 Results for state 1.3 ===================== !MCSCF STATE 1.3 Energy -228.507186930165 Nuclear energy 161.10822978 Kinetic energy 227.80508169 One electron energy -624.24909344 Two electron energy 234.63367673 Virial ratio 2.00308204 !MCSCF STATE 1.3 Dipole moment 0.00000000 0.00000000 0.07118804 Dipole moment /Debye 0.00000000 0.00000000 0.18093009 Results for state 2.3 ===================== !MCSCF STATE 2.3 Energy -228.461711735779 Nuclear energy 161.10822978 Kinetic energy 228.75933376 One electron energy -628.62615349 Two electron energy 239.05621197 Virial ratio 1.99869897 !MCSCF STATE 2.3 Dipole moment 0.00000000 0.00000000 -0.44113291 Dipole moment /Debye 0.00000000 0.00000000 -1.12117458 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> 0.342043280481 au = 0.869330360805 Debye !MCSCF expec <1.3|DMZ|1.3> 0.071188037745 au = 0.180930092972 Debye !MCSCF expec <2.3|DMZ|2.3> -0.441132908947 au = -1.121174578721 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMY|1.3> 0.707099356108 au = 1.797149581496 Debye !MCSCF trans <1.1|DMY|2.3> 0.989604176080 au = 2.515158181841 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.66688 5 1 s 0.99859 2.1 2.00000 -11.33934 1 1 s 1.00056 3.1 2.00000 -11.26683 3 1 s 1.00070 4.1 2.00000 -1.50320 1 2 s 0.38302 3 4 s -0.31184 5 2 s 0.79624 5.1 2.00000 -1.12553 1 2 s 0.32515 1 1 pz 0.30510 3 2 s 0.76499 5 2 s -0.33130 6.1 2.00000 -0.82022 1 2 s -0.60833 1 1 py -0.28004 3 2 s 0.33296 3 1 pz 0.32504 3 1 py -0.27759 6 1 s -0.52759 6 3 s 0.28994 8 1 s 0.25104 7.1 2.00000 -0.77888 1 1 py 0.43994 3 1 pz 0.37234 5 1 pz -0.42978 6 1 s 0.41537 8 1 s 0.43912 8.1 2.00000 -0.60260 3 1 pz 0.36966 3 1 py 0.47624 5 1 pz 0.63120 8 1 s 0.53708 8 3 s -0.25820 9.1 2.00000 -0.58072 1 1 pz 0.53112 3 1 pz -0.29830 3 1 py 0.67445 5 1 pz -0.32827 6 1 s -0.42039 1.2 1.97460 -0.66120 1 1 px 0.41310 5 1 px 0.72926 2.2 1.94889 -0.42234 3 1 px 0.69880 5 1 px -0.46443 3.2 0.35045 0.06123 1 1 px 0.30170 1 4 px 0.84924 1 3 d1+ -0.27850 3 1 px -0.37756 5 1 px -0.29030 5 4 px -0.59345 4.2 0.35898 0.07722 1 1 px 0.63696 1 4 px -0.27398 1 3 d1+ 0.27054 3 3 px -0.33034 3 4 px -0.48035 5 1 px -0.38063 5 4 px 0.37531 6 3 px 0.26316 1.3 2.00000 -11.33936 1 1 s 1.00095 2.3 2.00000 -11.26582 3 1 s 1.00028 3.3 2.00000 -1.04689 1 2 s 0.78918 3 2 s 0.39148 5 1 py 0.32986 6 1 s 0.30887 6 3 s -0.28155 4.3 2.00000 -0.84801 1 1 pz 0.51595 3 2 s 0.57045 3 1 py 0.25394 5 1 py -0.44165 8 1 s 0.39433 8 3 s -0.27678 5.3 2.00000 -0.65007 1 4 s 0.27890 1 5 s 0.31597 1 1 py 0.62911 3 5 s -0.38121 5 1 py -0.47384 6 1 s 0.66980 6 3 s -0.44369 8 1 s -0.27115 6.3 2.00000 -0.61513 1 1 py 0.27078 1 1 pz -0.48039 3 4 s 0.33948 3 5 s 0.34219 3 1 pz 0.64727 6 1 s 0.31132 8 1 s 0.66170 8 3 s -0.40673 1.4 1.31273 -0.26607 1 1 px 0.76082 3 1 px 0.47137 2.4 0.05435 0.24539 1 1 px -0.68196 3 1 px 0.99700 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 ============================= 2200 20 0.96762304 2202 00 -0.09219551 2200 02 -0.08012345 2000 22 -0.07430706 2a0b ba -0.05972049 2b0a ab -0.05972049 22ba 00 0.05843759 22ab 00 -0.05843759 2ab0 ba -0.05522352 2ba0 ab -0.05522352 Energy: -228.74753612 CI Coefficients of symmetry 3 ============================= 22b0 a0 0.64850390 0.21693481 22a0 b0 -0.64850390 -0.21693481 220a b0 0.21941772 -0.64125533 220b a0 -0.21941772 0.64125533 a202 b0 -0.02099793 0.08621993 b202 a0 0.02099793 -0.08621993 2a00 2b -0.01106998 0.08571698 2b00 2a 0.01106998 -0.08571698 20b0 2a 0.06795115 0.00957853 20a0 2b -0.06795115 -0.00957853 220b 0a 0.03394837 0.05828207 220a 0b -0.03394837 -0.05828207 20a0 b2 0.05595323 0.01626791 20b0 a2 -0.05595323 -0.01626791 22a0 0b 0.05088511 -0.03409380 22b0 0a -0.05088511 0.03409380 200b 2a -0.02603030 0.05023256 200a 2b 0.02603030 -0.05023256 Energy: -228.50718693 -228.46171174 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1797.84 500 700 610 900 950 970 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 * 36.10 7.17 28.79 0.02 REAL TIME * 41.90 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: 77 conf 95 CSFs N elec internal: 6351 conf 12775 CSFs N-1 el internal: 8466 conf 28630 CSFs N-2 el internal: 5585 conf 29090 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 0 4 0 2 ) Number of external orbitals: 301 ( 102 53 97 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 2.66 sec, npass= 1 Memory used: 3.91 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -228.74753612 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.98D-05 Number of N-2 electron functions: 256 Number of N-1 electron functions: 28630 Number of internal configurations: 5387 Number of singly external configurations: 1636814 Number of doubly external configurations: 2920620 Total number of contracted configurations: 4562821 Total number of uncontracted configurations: 353102906 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.26D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30305286 Zeroth-order valence energy: -18.40517886 Zeroth-order total energy: -123.60000194 First-order energy: -105.14753418 Diagonal Coupling coefficients finished. Storage: 2504614 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 416004 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 1.05397841 -0.01619352 -228.76372964 -0.01619352 -0.79372147 0.54D-01 0.16D+00 4.40 2 1 1 1.21064694 -0.84129506 -229.58883118 -0.82510154 0.00436005 0.25D-03 0.25D-03 6.13 3 1 1 1.20359283 -0.84021791 -229.58775404 0.00107715 -0.00053647 0.23D-05 0.12D-05 7.85 4 1 1 1.20392672 -0.84032433 -229.58786045 -0.00010642 0.00003617 0.20D-07 0.15D-07 9.58 5 1 1 1.20390799 -0.84031876 -229.58785488 0.00000557 -0.00000392 0.28D-09 0.13D-09 11.30 6 1 1 1.20390965 -0.84031926 -229.58785538 -0.00000050 0.00000033 0.30D-11 0.23D-11 13.01 7 1 1 1.20390952 -0.84031922 -229.58785534 0.00000004 -0.00000004 0.52D-13 0.24D-13 14.73 Energies without level shift correction: 7 1 1 1.20390952 -0.77914636 -229.52668249 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00194925 0.00087008 Space S -0.12160716 0.04958057 Space P -0.65558996 0.15345887 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.1% S 8.5% 5.1% P 0.3% 52.0% 3.1% Initialization: 26.7% Other: 2.2% Total CPU: 14.7 seconds ===================================== gnormi= 1.00087008 gnorms= 0.04958057 gnormp= 0.15345887 gnorm= 1.20390952 ecorri= -0.00194925 ecorrs= -0.12160716 ecorrp= -0.65558996 ecorr= -0.84031922 Reference coefficients greater than 0.0500000 ============================================= 2222222200222220 0.9676231 2222222/0\2222/\ 0.0983777 2222222202222200 -0.0921953 22222222/\222200 -0.0826420 2222222/\02222/\ 0.0821223 2222222200222202 -0.0801237 2222222000222222 -0.0743063 222222/20/2222\\ 0.0544711 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 0.00087008 -0.00194925 0.83611465 Singles 0.04958057 -0.12160716 -0.26230973 Pairs 0.15345887 -0.65558996 -1.41412414 Total 1.20390952 -0.77914637 -0.84031922 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.74753612 Nuclear energy 161.10822978 Kinetic energy 229.08446553 One electron energy -629.19861795 Two electron energy 238.50253283 Virial quotient -1.00219740 Correlation energy -0.84031922 !RSPT2 STATE 1.1 Energy -229.587855341886 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.30174376 Dipole moment /Debye 0.00000000 0.00000000 0.76690590 !RSPT expec <1.1|H|1.1> -229.456175704304 Correlation energy -0.85313795 !RSPT3 STATE 1.1 Energy -229.600674073552 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1797.84 500 700 610 900 950 970 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 * 94.05 57.96 7.17 28.79 0.02 REAL TIME * 101.36 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: 3 Singlet Number of electrons: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 64 conf 80 CSFs N elec internal: 6296 conf 12720 CSFs N-1 el internal: 8246 conf 28230 CSFs N-2 el internal: 4829 conf 27809 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 0 4 0 2 ) Number of external orbitals: 301 ( 102 53 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: 10 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -228.50718693 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.67D-03 Number of N-2 electron functions: 256 Number of N-1 electron functions: 28230 Number of internal configurations: 5264 Number of singly external configurations: 1616158 Number of doubly external configurations: 2920620 Total number of contracted configurations: 4542042 Total number of uncontracted configurations: 337226025 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.15D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30305286 Zeroth-order valence energy: -21.60355046 Zeroth-order total energy: -126.79837355 First-order energy: -101.70881338 Diagonal Coupling coefficients finished. Storage: 2450178 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 413736 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 1.06092651 -0.01827795 -228.52546488 -0.01827795 -0.75126118 0.61D-01 0.14D+00 0.69 2 1 1 1.20506909 -0.82690444 -229.33409137 -0.80862649 -0.00123318 0.12D-03 0.14D-03 2.39 3 1 1 1.21101705 -0.82931960 -229.33650653 -0.00241515 -0.00019299 0.10D-05 0.44D-06 4.10 4 1 1 1.21130231 -0.82940756 -229.33659449 -0.00008796 -0.00000726 0.14D-07 0.52D-08 5.83 5 1 1 1.21131605 -0.82941169 -229.33659862 -0.00000413 -0.00000109 0.33D-09 0.71D-10 7.54 6 1 1 1.21131718 -0.82941203 -229.33659896 -0.00000034 -0.00000009 0.64D-11 0.17D-11 9.24 7 1 1 1.21131728 -0.82941206 -229.33659899 -0.00000003 -0.00000001 0.18D-12 0.36D-13 10.94 Energies without level shift correction: 7 1 1 1.21131728 -0.76601688 -229.27320381 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00352037 0.00163868 Space S -0.13818712 0.06196130 Space P -0.62430939 0.14771731 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.1% S 11.3% 6.9% P 0.4% 69.6% 4.1% Initialization: 1.8% Other: 2.8% Total CPU: 10.9 seconds ===================================== gnormi= 1.00163868 gnorms= 0.06196130 gnormp= 0.14771731 gnorm= 1.21131728 ecorri= -0.00352037 ecorrs= -0.13818712 ecorrp= -0.62430939 ecorr= -0.82941206 Reference coefficients greater than 0.0500000 ============================================= 22222222/02222\0 0.9171226 222222220/2222\0 -0.3103047 22222220/022222\ 0.0960975 22222220/02222\2 -0.0791298 22222222/022220\ -0.0719624 222222/2\/2222\0 0.0704495 222222/2202222\0 -0.0651280 22222220/22222\0 -0.0563770 2222222/\/22220\ -0.0521225 2222222/\/2222\0 0.0520800 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00163868 -0.00352037 0.82178861 Singles 0.06196130 -0.13818712 -0.29924684 Pairs 0.14771731 -0.62430936 -1.35195383 Total 1.21131728 -0.76601685 -0.82941206 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.50718693 Nuclear energy 161.10822978 Kinetic energy 228.64819835 One electron energy -624.57476745 Two electron energy 234.12993868 Virial quotient -1.00301074 Correlation energy -0.82941206 !RSPT2 STATE 1.3 Energy -229.336598990547 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.16679026 Dipole moment /Debye 0.00000000 0.00000000 0.42391079 !RSPT expec <1.3|H|1.3> -229.201055115309 Correlation energy -0.84049453 !RSPT3 STATE 1.3 Energy -229.347681458870 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1797.84 500 700 610 900 950 970 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 * 146.68 52.62 57.96 7.17 28.79 0.02 REAL TIME * 155.17 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 3 Singlet Number of electrons: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 64 conf 80 CSFs N elec internal: 6296 conf 12720 CSFs N-1 el internal: 8246 conf 28230 CSFs N-2 el internal: 4829 conf 27809 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 0 4 0 2 ) Number of external orbitals: 301 ( 102 53 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: 10 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -228.46171174 1 -228.50718693 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.64D-04 Number of N-2 electron functions: 256 Number of N-1 electron functions: 28230 Number of internal configurations: 5264 Number of singly external configurations: 1616158 Number of doubly external configurations: 2920620 Total number of contracted configurations: 4542042 Total number of uncontracted configurations: 337226025 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.23D-01 FXMAX= 0.60D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30305286 Zeroth-order valence energy: -18.79119765 Zeroth-order total energy: -123.98602073 First-order energy: -104.47569101 Diagonal Coupling coefficients finished. Storage: 2450178 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 413736 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 1.08539125 -0.02561738 -228.48732911 -0.02561738 -0.83401376 0.85D-01 0.16D+00 1.02 2 1 2 1.24900387 -0.90504668 -229.36675842 -0.87942931 0.00111579 0.98D-04 0.19D-03 2.74 3 1 2 1.24602467 -0.90471159 -229.36642333 0.00033509 -0.00041002 0.22D-05 0.37D-06 4.44 4 1 2 1.24612241 -0.90474434 -229.36645608 -0.00003275 0.00000992 0.62D-08 0.19D-07 6.15 5 1 2 1.24612195 -0.90474423 -229.36645596 0.00000011 -0.00000289 0.51D-09 0.52D-10 7.85 6 1 2 1.24612229 -0.90474433 -229.36645606 -0.00000010 0.00000011 0.13D-11 0.76D-11 9.55 Energies without level shift correction: 6 1 2 1.24612229 -0.83090764 -229.29261938 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00323507 0.00161698 Space S -0.16157974 0.08364393 Space P -0.66609283 0.16086139 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.9% S 11.0% 6.5% P 0.3% 66.2% 4.0% Initialization: 2.2% Other: 2.9% Total CPU: 9.6 seconds ===================================== gnormi= 1.00161698 gnorms= 0.08364393 gnormp= 0.16086139 gnorm= 1.24612229 ecorri= -0.00323507 ecorrs= -0.16157974 ecorrp= -0.66609283 ecorr= -0.90474433 Reference coefficients greater than 0.0500000 ============================================= 222222220/2222\0 0.9068720 22222222/02222\0 0.3067922 222222/2022222\0 -0.1219339 2222222/0022222\ -0.1212222 222222220/22220\ 0.0824231 222222/2/\2222\0 -0.0807109 222222200/22222\ 0.0710395 222222/20022222\ 0.0696408 2222222//\2222\0 0.0651517 222222200/2222\2 -0.0609256 Coefficients of singly external configurations greater than 0.0500000 ===================================================================== 22222222002222\0 5.2 0.0612064 RESULTS FOR STATE 2.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00161698 -0.00323507 0.89769919 Singles 0.08364393 -0.16157973 -0.35187629 Pairs 0.16086139 -0.66609280 -1.45056722 Total 1.24612229 -0.83090760 -0.90474433 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.46171174 Nuclear energy 161.10822978 Kinetic energy 229.12579725 One electron energy -627.77899355 Two electron energy 237.30430771 Virial quotient -1.00105033 Correlation energy -0.90474433 !RSPT2 STATE 2.3 Energy -229.366456064212 Properties without orbital relaxation: !RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 -0.53065546 Dipole moment /Debye 0.00000000 0.00000000 -1.34870332 !RSPT expec <2.3|H|2.3> -229.177808566215 Correlation energy -0.89234421 !RSPT3 STATE 2.3 Energy -229.354055946783 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1797.84 500 700 610 900 950 970 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 * 197.84 51.16 52.62 57.96 7.17 28.79 0.02 REAL TIME * 207.39 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: 77 conf 95 CSFs N elec internal: 6351 conf 12775 CSFs N-1 el internal: 8466 conf 28630 CSFs N-2 el internal: 5585 conf 29090 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 0 4 0 2 ) Number of external orbitals: 301 ( 102 53 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: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -228.74753612 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.98D-05 Number of N-2 electron functions: 256 Number of N-1 electron functions: 28630 Number of internal configurations: 5387 Number of singly external configurations: 1636814 Number of doubly external configurations: 2920620 Total number of contracted configurations: 4562821 Total number of uncontracted configurations: 353102906 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.26D-01 FXMAX= 0.14D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30305286 Zeroth-order valence energy: -11.96714354 Zeroth-order total energy: -117.16196663 First-order energy: -111.58556950 Diagonal Coupling coefficients finished. Storage: 2504614 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 416004 words, CPU-time: 0.01 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 1.05106686 -0.01532006 -228.76285618 -0.01532006 -0.79047627 0.51D-01 0.16D+00 0.67 2 1 1 1.20776394 -0.83768838 -229.58522450 -0.82236832 0.00409142 0.19D-03 0.24D-03 2.40 3 1 1 1.20084782 -0.83658154 -229.58411766 0.00110684 -0.00049837 0.17D-05 0.96D-06 4.12 4 1 1 1.20115555 -0.83667910 -229.58421522 -0.00009756 0.00003187 0.11D-07 0.12D-07 5.85 5 1 1 1.20113984 -0.83667442 -229.58421055 0.00000468 -0.00000341 0.17D-09 0.85D-10 7.58 6 1 1 1.20114110 -0.83667480 -229.58421092 -0.00000038 0.00000027 0.15D-11 0.15D-11 9.30 7 1 1 1.20114101 -0.83667477 -229.58421090 0.00000003 -0.00000003 0.28D-13 0.14D-13 11.01 Energies without level shift correction: 7 1 1 1.20114101 -0.77633247 -229.52386859 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00192341 0.00084459 Space S -0.11947381 0.04727972 Space P -0.65493525 0.15301670 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.8% S 11.3% 6.9% P 0.3% 69.7% 4.0% Initialization: 2.1% Other: 3.0% Total CPU: 11.0 seconds ===================================== gnormi= 1.00084459 gnorms= 0.04727972 gnormp= 0.15301670 gnorm= 1.20114101 ecorri= -0.00192341 ecorrs= -0.11947381 ecorrp= -0.65493525 ecorr= -0.83667477 Reference coefficients greater than 0.0500000 ============================================= 2222222200222220 0.9676231 2222222/0\2222/\ 0.0983777 2222222202222200 -0.0921953 22222222/\222200 -0.0826420 2222222/\02222/\ 0.0821223 2222222200222202 -0.0801237 2222222000222222 -0.0743063 222222/20/2222\\ 0.0544711 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 0.00084459 -0.00192341 0.83252894 Singles 0.04727972 -0.11947381 -0.25752039 Pairs 0.15301670 -0.65493525 -1.41168333 Total 1.20114101 -0.77633247 -0.83667477 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.74753612 Nuclear energy 161.10822978 Kinetic energy 229.11715183 One electron energy -629.29635638 Two electron energy 238.60391571 Virial quotient -1.00203852 Correlation energy -0.83667477 !RSPT2 STATE 1.1 Energy -229.584210896016 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.30739591 Dipole moment /Debye 0.00000000 0.00000000 0.78127130 !RSPT expec <1.1|H|1.1> -229.457666116520 Correlation energy -0.85296627 !RSPT3 STATE 1.1 Energy -229.600502389717 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1797.84 500 700 610 900 950 970 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 * 252.11 54.27 51.16 52.62 57.96 7.17 28.79 0.02 REAL TIME * 262.89 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: 3 Singlet Number of electrons: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 64 conf 80 CSFs N elec internal: 6296 conf 12720 CSFs N-1 el internal: 8246 conf 28230 CSFs N-2 el internal: 4829 conf 27809 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 0 4 0 2 ) Number of external orbitals: 301 ( 102 53 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: 10 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -228.50718693 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.67D-03 Number of N-2 electron functions: 256 Number of N-1 electron functions: 28230 Number of internal configurations: 5264 Number of singly external configurations: 1616158 Number of doubly external configurations: 2920620 Total number of contracted configurations: 4542042 Total number of uncontracted configurations: 337226025 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.15D-01 FXMAX= 0.18D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30305286 Zeroth-order valence energy: -15.41672471 Zeroth-order total energy: -120.61154780 First-order energy: -107.89563913 Diagonal Coupling coefficients finished. Storage: 2450178 words, CPU-Time: 0.06 seconds. Energy denominators for pairs finished in 0 passes. Storage: 413736 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 1.05237177 -0.01571153 -228.52289846 -0.01571153 -0.74144272 0.52D-01 0.14D+00 0.70 2 1 1 1.19372927 -0.81340600 -229.32059293 -0.79769447 -0.00106838 0.74D-04 0.13D-03 2.41 3 1 1 1.19947121 -0.81569692 -229.32288385 -0.00229092 -0.00015463 0.34D-06 0.31D-06 4.13 4 1 1 1.19972520 -0.81577472 -229.32296165 -0.00007780 -0.00000500 0.22D-08 0.19D-08 5.83 5 1 1 1.19973559 -0.81577783 -229.32296477 -0.00000311 -0.00000063 0.22D-10 0.13D-10 7.54 6 1 1 1.19973626 -0.81577804 -229.32296497 -0.00000020 -0.00000004 0.19D-12 0.15D-12 9.24 7 1 1 1.19973630 -0.81577805 -229.32296498 -0.00000001 -0.00000000 0.24D-14 0.13D-14 10.94 Energies without level shift correction: 7 1 1 1.19973630 -0.75585716 -229.26304409 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00335830 0.00147958 Space S -0.13100583 0.05304927 Space P -0.62149302 0.14520746 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.1% S 11.2% 6.9% P 0.4% 69.5% 3.9% Initialization: 1.9% Other: 3.1% Total CPU: 10.9 seconds ===================================== gnormi= 1.00147958 gnorms= 0.05304927 gnormp= 0.14520746 gnorm= 1.19973630 ecorri= -0.00335830 ecorrs= -0.13100583 ecorrp= -0.62149302 ecorr= -0.81577805 Reference coefficients greater than 0.0500000 ============================================= 22222222/02222\0 0.9171226 222222220/2222\0 -0.3103047 22222220/022222\ 0.0960975 22222220/02222\2 -0.0791298 22222222/022220\ -0.0719624 222222/2\/2222\0 0.0704495 222222/2202222\0 -0.0651280 22222220/22222\0 -0.0563770 2222222/\/22220\ -0.0521225 2222222/\/2222\0 0.0520800 RESULTS FOR STATE 1.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00147958 -0.00335830 0.80852895 Singles 0.05304927 -0.13100583 -0.28278275 Pairs 0.14520746 -0.62149299 -1.34152424 Total 1.19973630 -0.75585713 -0.81577805 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.50718693 Nuclear energy 161.10822978 Kinetic energy 228.60502849 One electron energy -624.48300904 Two electron energy 234.05181428 Virial quotient -1.00314051 Correlation energy -0.81577805 !RSPT2 STATE 1.3 Energy -229.322964977324 Properties without orbital relaxation: !RSPT2 STATE 1.3 Dipole moment 0.00000000 0.00000000 0.10971179 Dipole moment /Debye 0.00000000 0.00000000 0.27884128 !RSPT expec <1.3|H|1.3> -229.205279652806 Correlation energy -0.83752718 !RSPT3 STATE 1.3 Energy -229.344714114177 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1797.84 500 700 610 900 950 970 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 RS3 MULTI INT RESTART CPU TIMES * 304.66 52.55 54.27 51.16 52.62 57.96 7.17 28.79 0.02 REAL TIME * 316.62 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 3 Singlet Number of electrons: 36 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 64 conf 80 CSFs N elec internal: 6296 conf 12720 CSFs N-1 el internal: 8246 conf 28230 CSFs N-2 el internal: 4829 conf 27809 CSFs Number of electrons in valence space: 26 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 6 ( 0 4 0 2 ) Number of external orbitals: 301 ( 102 53 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: 10 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -228.46171174 1 -228.50718693 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.64D-04 Number of N-2 electron functions: 256 Number of N-1 electron functions: 28230 Number of internal configurations: 5264 Number of singly external configurations: 1616158 Number of doubly external configurations: 2920620 Total number of contracted configurations: 4542042 Total number of uncontracted configurations: 337226025 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.23D-01 FXMAX= 0.60D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30305286 Zeroth-order valence energy: -12.60525974 Zeroth-order total energy: -117.80008282 First-order energy: -110.66162892 Diagonal Coupling coefficients finished. Storage: 2450178 words, CPU-Time: 0.05 seconds. Energy denominators for pairs finished in 0 passes. Storage: 413736 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 1.06640442 -0.01992133 -228.48163306 -0.01992133 -0.81584435 0.66D-01 0.16D+00 1.02 2 1 2 1.22663750 -0.88056324 -229.34227498 -0.86064192 0.00088369 0.57D-04 0.13D-03 2.76 3 1 2 1.22380021 -0.88016134 -229.34187308 0.00040190 -0.00031993 0.93D-06 0.19D-06 4.47 4 1 2 1.22388117 -0.88018774 -229.34189948 -0.00002640 0.00000638 0.18D-08 0.60D-08 6.18 5 1 2 1.22387973 -0.88018731 -229.34189904 0.00000043 -0.00000172 0.80D-10 0.14D-10 7.88 6 1 2 1.22387996 -0.88018738 -229.34189911 -0.00000007 0.00000005 0.21D-12 0.71D-12 9.58 Energies without level shift correction: 6 1 2 1.22387996 -0.81302339 -229.27473512 Energy contributions for state 1.3: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00301024 0.00138433 Space S -0.14885445 0.06548622 Space P -0.66115870 0.15700941 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.9% S 10.8% 6.5% P 0.4% 66.5% 3.9% Initialization: 2.2% Other: 2.9% Total CPU: 9.6 seconds ===================================== gnormi= 1.00138433 gnorms= 0.06548622 gnormp= 0.15700941 gnorm= 1.22387996 ecorri= -0.00301024 ecorrs= -0.14885445 ecorrp= -0.66115870 ecorr= -0.88018738 Reference coefficients greater than 0.0500000 ============================================= 222222220/2222\0 0.9068720 22222222/02222\0 0.3067922 222222/2022222\0 -0.1219339 2222222/0022222\ -0.1212222 222222220/22220\ 0.0824231 222222/2/\2222\0 -0.0807109 222222200/22222\ 0.0710395 222222/20022222\ 0.0696408 2222222//\2222\0 0.0651517 222222200/2222\2 -0.0609256 RESULTS FOR STATE 2.3 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00138433 -0.00301024 0.87366954 Singles 0.06548622 -0.14885445 -0.32230269 Pairs 0.15700941 -0.66115869 -1.43155423 Total 1.22387996 -0.81302337 -0.88018738 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.46171174 Nuclear energy 161.10822978 Kinetic energy 229.16280882 One electron energy -627.93428123 Two electron energy 237.48415234 Virial quotient -1.00078150 Correlation energy -0.88018738 !RSPT2 STATE 2.3 Energy -229.341899112530 Properties without orbital relaxation: !RSPT2 STATE 2.3 Dipole moment 0.00000000 0.00000000 -0.47271921 Dipole moment /Debye 0.00000000 0.00000000 -1.20145369 !RSPT expec <2.3|H|2.3> -229.188079467461 Correlation energy -0.88898690 !RSPT3 STATE 2.3 Energy -229.350698636385 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1797.84 500 700 610 900 950 970 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 RS3 RS3 MULTI INT RESTART CPU TIMES * 355.93 51.27 52.55 54.27 51.16 52.62 57.96 7.17 28.79 0.02 REAL TIME * 368.95 SEC DISK USED * 5.79 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -229.350698636385 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -229.35069864 -229.34471411 -229.60050239 -229.35405595 -229.34768146 -229.60067407 -228.46171174 ********************************************************************************************************************************** Molpro calculation terminated