Working directory : /state/partition1/1195008/molpro.8CFEPtuhPI/ Global scratch directory : /state/partition1/1195008/molpro.8CFEPtuhPI/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1195008/molpro.8CFEPtuhPI/ 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(6,5)/aug-cc-pVTZ 1A1,2A1,3A1 calculation memory,2000,m file,2,furan_sa3cas5_avtz_a1.wfu GEOMTYP=xyz BOHR GEOMETRY={ 9 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 2.06365826 -0.60051250 C 0.00000000 -2.06365826 -0.60051250 C 0.00000000 1.35348578 1.86336416 C 0.00000000 -1.35348578 1.86336416 O 0.00000000 0.00000000 -2.13945332 H 0.00000000 3.86337287 -1.53765695 H 0.00000000 -3.86337287 -1.53765695 H 0.00000000 2.59168789 3.47168051 H 0.00000000 -2.59168789 3.47168051} BASIS=AVTZ INT {MULTI occ,9,3,6,2 closed,9,0,6,0 wf,36,1,0 state,3 canonical print,orbitals,civector} {RS3,shift=0.3 wf,36,1,0} {RS3,shift=0.3 wf,36,1,0 state,1,2} {RS3,shift=0.3 wf,36,1,0 state,1,3} {RS3,shift=0.3,ipea=0.25 wf,36,1,0} {RS3,shift=0.3,ipea=0.25 wf,36,1,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,36,1,0 state,1,3} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.09 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * furan, CASPT3(6,5)/aug-cc-pVTZ 1A1,2A1,3A1 calculation 64 bit serial version DATE: 11-Jan-22 TIME: 22:16:40 ********************************************************************************************************************************** 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_sa3cas5_avtz_a1.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) = 0.38888104 0.61470804 -0.37679637 _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) = -228.75312286 -228.50590345 -228.38112620 _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) = -2.43049979 -2.43049979 -2.43049979 _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) = -0.00000000 -0.00000000 -0.00000000 _TRDMZ(1:3) = 0.11683450 -1.65311601 0.04052170 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 * 0.18 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: 6.44 SEC, REAL TIME: 8.55 SEC SORT2 READ 341365129. AND WROTE 345495793. INTEGRALS IN 7801 RECORDS. CPU TIME: 3.87 SEC, REAL TIME: 5.08 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 * 28.86 28.73 0.02 REAL TIME * 34.02 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: 5 ( 0 3 0 2 ) Number of external orbitals: 302 ( 102 54 97 49 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 3 Number of CSFs: 28 (52 determinants, 100 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 0.33333 0.33333 Number of orbital rotations: 1760 ( 0 closed/active, 1500 closed/virtual, 0 active/active, 260 active/virtual ) Total number of variables: 1916 Second-order MCSCF: L-BFGS accelerated ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 9 4 0 -228.54671750 -228.54671750 -0.00000000 0.00000018 0.00000000 0.00000000 0.65E-06 3.69 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.80E-11) Final energy: -228.54671750 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 1.00040 3.1 2.00000 0.00000 3 1 s 1.00061 4.1 2.00000 0.00000 1 2 s 0.37346 3 4 s -0.31442 5 2 s 0.80218 5.1 2.00000 0.00000 1 2 s 0.31839 1 1 pz 0.29567 3 2 s 0.76779 5 2 s -0.32664 6.1 2.00000 0.00000 1 2 s -0.59269 3 2 s 0.34438 3 1 pz 0.37084 3 1 py -0.25522 5 2 s 0.25614 6 1 s -0.46711 6 3 s 0.25354 8 1 s 0.30271 7.1 2.00000 0.00000 1 1 py 0.45918 3 1 pz 0.31514 5 1 pz -0.41979 6 1 s 0.47398 8 1 s 0.40459 8.1 2.00000 0.00000 3 1 pz 0.37319 3 1 py 0.46078 5 1 pz 0.63517 8 1 s 0.53635 9.1 2.00000 0.00000 1 1 pz 0.52044 3 1 pz -0.30223 3 1 py 0.67333 5 1 pz -0.31222 6 1 s -0.43214 1.2 1.00000 0.00000 1 1 px 0.38476 3 1 px 0.29296 5 1 px 0.70209 2.2 1.00000 0.00000 3 1 px 0.70648 5 1 px -0.49495 3.2 1.00000 0.00000 1 1 px 0.88539 3 1 px -0.32101 5 1 px -0.41021 1.3 2.00000 0.00000 1 1 s 1.00079 2.3 2.00000 0.00000 3 1 s 1.00017 3.3 2.00000 0.00000 1 2 s 0.77603 3 2 s 0.39475 5 1 py 0.33775 6 1 s 0.30413 6 3 s -0.27686 4.3 2.00000 0.00000 1 1 pz 0.49500 3 2 s 0.56964 3 1 py 0.25338 5 1 py -0.44698 8 1 s 0.40740 8 3 s -0.28165 5.3 2.00000 0.00000 1 5 s 0.33871 1 1 py 0.57663 3 5 s -0.41502 5 1 py -0.48113 6 1 s 0.63234 6 3 s -0.41538 8 1 s -0.34417 6.3 2.00000 0.00000 1 4 s 0.26448 1 1 py 0.33280 1 1 pz -0.47424 3 4 s 0.31693 3 5 s 0.28913 3 1 pz 0.62856 6 1 s 0.39011 6 3 s -0.25275 8 1 s 0.61853 8 3 s -0.36526 1.4 1.00000 0.00000 1 1 px 0.78387 3 1 px 0.44940 2.4 1.00000 0.00000 1 1 px -0.59671 3 1 px 0.88246 3 3 px 0.34752 3 4 px 0.31897 CI Coefficients of symmetry 1 ============================= 220 20 0.94923933 -0.11399176 -0.13046594 2ab 20 0.09464118 0.44756859 0.44029345 2ba 20 -0.09464118 -0.44756859 -0.44029345 222 00 -0.15471443 0.31685303 -0.43444081 220 ab 0.02872144 0.38878043 -0.32815253 220 ba -0.02872144 -0.38878043 0.32815253 220 02 -0.07388246 -0.16844993 0.17310355 a2b 20 0.06242213 0.08182977 -0.15528844 b2a 20 -0.06242213 -0.08182977 0.15528844 2bb aa 0.03368712 0.15427671 0.09928067 2aa bb 0.03368712 0.15427671 0.09928067 200 22 -0.07201680 0.13655241 -0.07170006 2ba ab -0.08647041 -0.12528330 -0.09598179 2ab ba -0.08647041 -0.12528330 -0.09598179 202 20 -0.05055398 -0.09841141 0.10335548 202 ba -0.00942558 0.03848070 -0.10124682 202 ab 0.00942558 -0.03848070 0.10124682 022 20 -0.03003102 0.01665443 0.07864852 ab2 20 -0.01030819 0.06878424 0.05031655 ba2 20 0.01030819 -0.06878424 -0.05031655 2ba 02 0.00829756 0.06732217 0.06011351 2ab 02 -0.00829756 -0.06732217 -0.06011351 b2a ba 0.00007206 0.00342731 0.05303239 a2b ab 0.00007206 0.00342731 0.05303239 2ba ba 0.05278329 -0.02899341 -0.00329888 2ab ab 0.05278329 -0.02899341 -0.00329888 Energy: -228.75312285 -228.50590345 -228.38112621 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -228.753122849587 Nuclear energy 161.10822978 Kinetic energy 228.55733625 One electron energy -629.60057176 Two electron energy 239.73921913 Virial ratio 2.00085662 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.38888090 Dipole moment /Debye 0.00000000 0.00000000 0.98837192 Results for state 2.1 ===================== !MCSCF STATE 2.1 Energy -228.505903452634 Nuclear energy 161.10822978 Kinetic energy 228.96695166 One electron energy -628.91534995 Two electron energy 239.30121671 Virial ratio 1.99798640 !MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 0.61470809 Dipole moment /Debye 0.00000000 0.00000000 1.56232979 Results for state 3.1 ===================== !MCSCF STATE 3.1 Energy -228.381126211441 Nuclear energy 161.10822978 Kinetic energy 228.74184938 One electron energy -628.43011872 Two electron energy 238.94076273 Virial ratio 1.99842301 !MCSCF STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.37679663 Dipole moment /Debye 0.00000000 0.00000000 -0.95765877 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> 0.388880901007 au = 0.988371920381 Debye !MCSCF expec <2.1|DMZ|2.1> 0.614708092488 au = 1.562329793706 Debye !MCSCF expec <3.1|DMZ|3.1> -0.376796626104 au = -0.957658768973 Debye Transition values: (only non-zero values with the ground state are shown) !MCSCF trans <1.1|DMZ|2.1> 0.116833730824 au = 0.296942273586 Debye !MCSCF trans <1.1|DMZ|3.1> 1.653116928495 au = 4.201528923124 Debye PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -20.63794 5 1 s 0.99859 2.1 2.00000 -11.27553 1 1 s 1.00040 3.1 2.00000 -11.22613 3 1 s 1.00061 4.1 2.00000 -1.46770 1 2 s 0.37346 3 4 s -0.31442 5 2 s 0.80218 5.1 2.00000 -1.08729 1 2 s 0.31839 1 1 pz 0.29567 3 2 s 0.76779 5 2 s -0.32664 6.1 2.00000 -0.78114 1 2 s -0.59269 3 2 s 0.34438 3 1 pz 0.37084 3 1 py -0.25522 5 2 s 0.25614 6 1 s -0.46711 6 3 s 0.25354 8 1 s 0.30271 7.1 2.00000 -0.74194 1 1 py 0.45918 3 1 pz 0.31514 5 1 pz -0.41979 6 1 s 0.47398 8 1 s 0.40459 8.1 2.00000 -0.57153 3 1 pz 0.37319 3 1 py 0.46078 5 1 pz 0.63517 8 1 s 0.53635 9.1 2.00000 -0.54206 1 1 pz 0.52044 3 1 pz -0.30223 3 1 py 0.67333 5 1 pz -0.31222 6 1 s -0.43214 1.2 1.94916 -0.62028 1 1 px 0.40276 5 1 px 0.72869 2.2 1.61472 -0.35030 3 1 px 0.70680 5 1 px -0.45816 3.2 0.61849 0.07730 1 1 px 0.86037 3 1 px -0.37527 5 1 px -0.40654 1.3 2.00000 -11.27556 1 1 s 1.00079 2.3 2.00000 -11.22515 3 1 s 1.00017 3.3 2.00000 -1.00561 1 2 s 0.77603 3 2 s 0.39475 5 1 py 0.33775 6 1 s 0.30413 6 3 s -0.27686 4.3 2.00000 -0.81082 1 1 pz 0.49500 3 2 s 0.56964 3 1 py 0.25338 5 1 py -0.44698 8 1 s 0.40740 8 3 s -0.28165 5.3 2.00000 -0.60973 1 5 s 0.33871 1 1 py 0.57663 3 5 s -0.41502 5 1 py -0.48113 6 1 s 0.63234 6 3 s -0.41538 8 1 s -0.34417 6.3 2.00000 -0.57731 1 4 s 0.26448 1 1 py 0.33280 1 1 pz -0.47424 3 4 s 0.31693 3 5 s 0.28913 3 1 pz 0.62856 6 1 s 0.39011 6 3 s -0.25275 8 1 s 0.61853 8 3 s -0.36526 1.4 1.49738 -0.25643 1 1 px 0.77581 3 1 px 0.46116 2.4 0.32024 0.19327 1 1 px -0.60714 3 1 px 0.87637 3 3 px 0.34727 3 4 px 0.31870 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 ============================= 220 20 0.96137741 -0.04209521 -0.09620231 2ab 20 0.03643313 0.44759935 0.43657934 2ba 20 -0.03643313 -0.44759935 -0.43657934 222 00 -0.15471443 0.31685303 -0.43444081 220 ab 0.02497555 0.39240205 -0.31412909 220 ba -0.02497555 -0.39240205 0.31412909 b2a 20 -0.02099819 -0.04190570 0.18854367 a2b 20 0.02099819 0.04190570 -0.18854367 220 02 -0.07573186 -0.18759228 0.17409436 202 20 -0.05730511 -0.16915692 0.04110219 2bb aa 0.03714967 0.15711818 0.09475389 2aa bb 0.03714967 0.15711818 0.09475389 200 22 -0.07670563 0.14152256 -0.07656286 2ab ba -0.08733424 -0.09319726 -0.11705424 2ba ab -0.08733424 -0.09319726 -0.11705424 022 20 -0.03453687 0.02444014 0.10064158 202 ba -0.00144812 0.04283713 -0.09427596 202 ab 0.00144812 -0.04283713 0.09427596 ba2 20 0.00711285 -0.07619743 -0.05408400 ab2 20 -0.00711285 0.07619743 0.05408400 2ba 02 0.00381745 0.05809723 0.06827795 2ab 02 -0.00381745 -0.05809723 -0.06827795 a2b ab -0.00625481 -0.00931790 0.06614703 b2a ba -0.00625481 -0.00931790 0.06614703 2ba ba 0.05018457 -0.06392091 0.02230035 2ab ab 0.05018457 -0.06392091 0.02230035 Energy: -228.75312285 -228.50590345 -228.38112621 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1791.90 500 700 610 900 950 970 1001 129 960 1100 VAR GEOM BASINP SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1200 1210 1080 1600 1650 1300 1700 1380 T V H0 H01 AOSYM SMH MOLCAS ERIS OPER JKOP 2 9 20.08 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 35.44 6.58 28.73 0.02 REAL TIME * 41.22 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: 5 Maximum number of spin couplings: 14 Reference space: 25 conf 28 CSFs N elec internal: 1170 conf 1725 CSFs N-1 el internal: 2151 conf 5475 CSFs N-2 el internal: 1930 conf 7815 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: 8 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 302 ( 102 54 97 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 2.62 sec, npass= 1 Memory used: 3.50 MW Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -228.75312285 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.25D-02 Number of N-2 electron functions: 225 Number of N-1 electron functions: 5475 Number of internal configurations: 679 Number of singly external configurations: 327600 Number of doubly external configurations: 2596290 Total number of contracted configurations: 2924569 Total number of uncontracted configurations: 94354367 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D-01 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30287339 Zeroth-order valence energy: -18.71452516 Zeroth-order total energy: -123.90916876 First-order energy: -104.84395409 Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 303777 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 1.04562908 -0.01368872 -228.76681157 -0.01368872 -0.77752655 0.46D-01 0.16D+00 3.87 2 1 1 1.20374053 -0.83523622 -229.58835907 -0.82154749 0.00136851 0.56D-04 0.81D-04 4.24 3 1 1 1.20170911 -0.83494560 -229.58806845 0.00029062 -0.00020971 0.34D-06 0.88D-07 4.61 4 1 1 1.20177442 -0.83496603 -229.58808888 -0.00002043 0.00000493 0.66D-09 0.12D-08 4.98 5 1 1 1.20177229 -0.83496539 -229.58808824 0.00000064 -0.00000062 0.11D-10 0.21D-11 5.35 6 1 1 1.20177242 -0.83496543 -229.58808828 -0.00000004 0.00000002 0.28D-13 0.58D-13 5.72 Energies without level shift correction: 6 1 1 1.20177242 -0.77443370 -229.52755655 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00203602 0.00092785 Space S -0.10993214 0.04438893 Space P -0.66246554 0.15645565 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.5% S 2.8% 1.6% P 0.3% 20.3% 5.8% Initialization: 66.3% Other: 2.4% Total CPU: 5.7 seconds ===================================== gnormi= 1.00092785 gnorms= 0.04438893 gnormp= 0.15645565 gnorm= 1.20177242 ecorri= -0.00203602 ecorrs= -0.10993214 ecorrp= -0.66246554 ecorr= -0.83496543 Reference coefficients greater than 0.0500000 ============================================= 222222220222220 0.9613774 222222222222200 -0.1547143 2222222/\2222/\ 0.1375189 222222200222222 -0.0767056 222222220222202 -0.0757316 222222/2/2222\\ 0.0685659 2222222//2222\\ 0.0643448 222222202222220 -0.0573054 2222222/\222220 0.0515242 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 0.00092785 -0.00203602 0.83057510 Singles 0.04438893 -0.10993214 -0.23704944 Pairs 0.15645565 -0.66246554 -1.42849109 Total 1.20177242 -0.77443370 -0.83496543 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.75312285 Nuclear energy 161.10822978 Kinetic energy 229.00022963 One electron energy -629.00304762 Two electron energy 238.30672956 Virial quotient -1.00256707 Correlation energy -0.83496543 !RSPT2 STATE 1.1 Energy -229.588088278283 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.34325085 Dipole moment /Debye 0.00000000 0.00000000 0.87239950 !RSPT expec <1.1|H|1.1> -229.458930200213 Correlation energy -0.84821980 !RSPT3 STATE 1.1 Energy -229.601342653309 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1791.90 500 700 610 900 950 970 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 * 53.67 18.23 6.58 28.73 0.02 REAL TIME * 60.52 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: 1 Singlet Number of electrons: 36 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 25 conf 28 CSFs N elec internal: 1170 conf 1725 CSFs N-1 el internal: 2151 conf 5475 CSFs N-2 el internal: 1930 conf 7815 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: 8 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 302 ( 102 54 97 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -228.50590345 1 -228.75312285 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-02 Number of N-2 electron functions: 225 Number of N-1 electron functions: 5475 Number of internal configurations: 679 Number of singly external configurations: 327600 Number of doubly external configurations: 2596290 Total number of contracted configurations: 2924569 Total number of uncontracted configurations: 94354367 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.25D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30287339 Zeroth-order valence energy: -18.23884063 Zeroth-order total energy: -123.43348424 First-order energy: -105.07241922 Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.02 seconds. Energy denominators for pairs finished in 0 passes. Storage: 303777 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 1.06071338 -0.01821401 -228.52411747 -0.01821401 -0.79067707 0.61D-01 0.16D+00 0.24 2 1 2 1.22546081 -0.85767774 -229.36358119 -0.83946372 0.00054279 0.11D-03 0.90D-04 0.61 3 1 2 1.22502068 -0.85789705 -229.36380051 -0.00021932 -0.00018938 0.22D-05 0.36D-06 0.97 4 1 2 1.22513171 -0.85793217 -229.36383562 -0.00003511 0.00000196 0.34D-07 0.79D-08 1.34 5 1 2 1.22513505 -0.85793320 -229.36383665 -0.00000103 -0.00000133 0.15D-08 0.19D-09 1.71 6 1 2 1.22513562 -0.85793337 -229.36383682 -0.00000017 -0.00000000 0.39D-10 0.48D-11 2.08 7 1 2 1.22513576 -0.85793341 -229.36383686 -0.00000004 -0.00000002 0.18D-11 0.22D-12 2.44 Energies without level shift correction: 7 1 2 1.22513576 -0.79039268 -229.29629613 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00177788 0.00095091 Space S -0.11536342 0.06035384 Space P -0.67325138 0.16383101 ===================================== Analysis of CPU times by interactions ===================================== I S P I 2.9% S 7.0% 3.7% P 0.8% 57.4% 15.6% Initialization: 4.9% Other: 7.8% Total CPU: 2.4 seconds ===================================== gnormi= 1.00095091 gnorms= 0.06035384 gnormp= 0.16383101 gnorm= 1.22513576 ecorri= -0.00177788 ecorrs= -0.11536342 ecorrp= -0.67325138 ecorr= -0.85793341 Reference coefficients greater than 0.0500000 ============================================= 2222222/\222220 0.6330018 2222222202222/\ 0.5549401 222222222222200 0.3168523 2222222//2222\\ 0.2721369 222222220222202 -0.1875918 222222202222220 -0.1691568 222222200222222 0.1415225 222222/\2222220 0.1077598 2222222/\222202 -0.0821620 2222222022222/\ -0.0605806 222222/2\222220 0.0592624 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00095091 -0.00177788 0.85407379 Singles 0.06035384 -0.11536342 -0.25044294 Pairs 0.16383101 -0.67325138 -1.46156427 Total 1.22513576 -0.79039268 -0.85793341 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.50590345 Nuclear energy 161.10822978 Kinetic energy 229.44275216 One electron energy -628.45493291 Two electron energy 237.98286627 Virial quotient -0.99965606 Correlation energy -0.85793341 !RSPT2 STATE 2.1 Energy -229.363836862806 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.50432638 Dipole moment /Debye 0.00000000 0.00000000 1.28178585 !RSPT expec <2.1|H|2.1> -229.201385509524 Correlation energy -0.85205994 !RSPT3 STATE 2.1 Energy -229.357963394808 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1791.90 500 700 610 900 950 970 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 * 68.62 14.94 18.23 6.58 28.73 0.02 REAL TIME * 76.26 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: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 1 Singlet Number of electrons: 36 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 25 conf 28 CSFs N elec internal: 1170 conf 1725 CSFs N-1 el internal: 2151 conf 5475 CSFs N-2 el internal: 1930 conf 7815 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: 8 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 302 ( 102 54 97 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -228.38112621 2 -228.50590345 1 -228.75312285 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-01 Number of N-2 electron functions: 225 Number of N-1 electron functions: 5475 Number of internal configurations: 679 Number of singly external configurations: 327600 Number of doubly external configurations: 2596290 Total number of contracted configurations: 2924569 Total number of uncontracted configurations: 94354367 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.28D-01 FXMAX= 0.26D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30287339 Zeroth-order valence energy: -18.50759517 Zeroth-order total energy: -123.70223878 First-order energy: -104.67888743 Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 303777 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 3 1.11650888 -0.03495266 -228.41607887 -0.03495266 -0.84503622 0.12D+00 0.17D+00 0.28 2 1 3 1.27982998 -0.93096926 -229.31209547 -0.89601659 0.00154369 0.39D-03 0.19D-03 0.65 3 1 3 1.28100532 -0.93209220 -229.31321841 -0.00112294 -0.00043341 0.15D-04 0.18D-05 1.02 4 1 3 1.28114957 -0.93214242 -229.31326863 -0.00005022 0.00002312 0.32D-06 0.65D-07 1.39 5 1 3 1.28117085 -0.93214896 -229.31327517 -0.00000654 -0.00000523 0.18D-07 0.20D-08 1.76 6 1 3 1.28116939 -0.93214852 -229.31327473 0.00000043 0.00000061 0.53D-09 0.82D-10 2.13 7 1 3 1.28117009 -0.93214873 -229.31327495 -0.00000021 -0.00000013 0.27D-10 0.31D-11 2.50 Energies without level shift correction: 7 1 3 1.28117009 -0.84779771 -229.22892392 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00291785 0.00165604 Space S -0.16886043 0.11367090 Space P -0.67601942 0.16584314 ===================================== Analysis of CPU times by interactions ===================================== I S P I 5.2% S 7.2% 4.8% P 1.2% 55.2% 15.2% Initialization: 4.0% Other: 7.2% Total CPU: 2.5 seconds ===================================== gnormi= 1.00165604 gnorms= 0.11367090 gnormp= 0.16584314 gnorm= 1.28117009 ecorri= -0.00291785 ecorrs= -0.16886043 ecorrp= -0.67601942 ecorr= -0.93214873 Reference coefficients greater than 0.0500000 ============================================= 2222222/\222220 0.6174163 2222222202222/\ -0.4442452 222222222222200 -0.4344412 222222/2\222220 -0.2666414 222222220222202 0.1740944 2222222//2222\\ 0.1641187 2222222/\2222/\ 0.1393547 2222222022222/\ 0.1333262 222222022222220 0.1006419 2222222/\222202 -0.0965595 222222220222220 -0.0962024 222222/2\2222/\ 0.0853059 222222/2/2222\\ -0.0813861 222222200222222 -0.0765627 222222/\2222220 0.0764861 222222/\0222222 0.0544986 Coefficients of singly external configurations greater than 0.0500000 ===================================================================== 2222222202222\0 4.4 -0.0826288 2222222\0222220 5.2 0.0678725 RESULTS FOR STATE 3.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00165604 -0.00291785 0.92573241 Singles 0.11367090 -0.16886044 -0.37132217 Pairs 0.16584314 -0.67601942 -1.48655897 Total 1.28117009 -0.84779771 -0.93214873 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.38112621 Nuclear energy 161.10822978 Kinetic energy 229.28588461 One electron energy -627.85403184 Two electron energy 237.43252711 Virial quotient -1.00011946 Correlation energy -0.93214873 !RSPT2 STATE 3.1 Energy -229.313274945766 Properties without orbital relaxation: !RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.33521766 Dipole moment /Debye 0.00000000 0.00000000 -0.85198251 !RSPT expec <3.1|H|3.1> -229.083875307757 Correlation energy -0.90034116 !RSPT3 STATE 3.1 Energy -229.281467371892 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1791.90 500 700 610 900 950 970 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 * 83.63 15.02 14.94 18.23 6.58 28.73 0.02 REAL TIME * 92.05 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: 5 Maximum number of spin couplings: 14 Reference space: 25 conf 28 CSFs N elec internal: 1170 conf 1725 CSFs N-1 el internal: 2151 conf 5475 CSFs N-2 el internal: 1930 conf 7815 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: 8 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 302 ( 102 54 97 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -228.75312285 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.25D-02 Number of N-2 electron functions: 225 Number of N-1 electron functions: 5475 Number of internal configurations: 679 Number of singly external configurations: 327600 Number of doubly external configurations: 2596290 Total number of contracted configurations: 2924569 Total number of uncontracted configurations: 94354367 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.18D-01 FXMAX= 0.11D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30287339 Zeroth-order valence energy: -12.28612000 Zeroth-order total energy: -117.48076360 First-order energy: -111.27235925 Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.02 seconds. Energy denominators for pairs finished in 0 passes. Storage: 303777 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 1.04373085 -0.01311925 -228.76624210 -0.01311925 -0.77467720 0.44D-01 0.16D+00 0.19 2 1 1 1.20126000 -0.83175692 -229.58487977 -0.81863767 0.00129932 0.46D-04 0.77D-04 0.55 3 1 1 1.19928116 -0.83146600 -229.58458885 0.00029092 -0.00020046 0.30D-06 0.77D-07 0.93 4 1 1 1.19934145 -0.83148485 -229.58460770 -0.00001885 0.00000451 0.51D-09 0.10D-08 1.29 5 1 1 1.19933956 -0.83148429 -229.58460713 0.00000057 -0.00000057 0.85D-11 0.17D-11 1.66 6 1 1 1.19933967 -0.83148432 -229.58460717 -0.00000003 0.00000002 0.20D-13 0.46D-13 2.03 Energies without level shift correction: 6 1 1 1.19933967 -0.77168242 -229.52480527 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00199820 0.00089083 Space S -0.10811825 0.04262320 Space P -0.66156597 0.15582564 ===================================== Analysis of CPU times by interactions ===================================== I S P I 1.5% S 6.9% 4.4% P 1.0% 58.1% 15.3% Initialization: 5.4% Other: 7.4% Total CPU: 2.0 seconds ===================================== gnormi= 1.00089083 gnorms= 0.04262320 gnormp= 0.15582564 gnorm= 1.19933967 ecorri= -0.00199820 ecorrs= -0.10811825 ecorrp= -0.66156597 ecorr= -0.83148432 Reference coefficients greater than 0.0500000 ============================================= 222222220222220 0.9613774 222222222222200 -0.1547143 2222222/\2222/\ 0.1375189 222222200222222 -0.0767056 222222220222202 -0.0757316 222222/2/2222\\ 0.0685659 2222222//2222\\ 0.0643448 222222202222220 -0.0573054 2222222/\222220 0.0515242 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 0.00089083 -0.00199820 0.82717821 Singles 0.04262320 -0.10811825 -0.23299385 Pairs 0.15582564 -0.66156597 -1.42566869 Total 1.19933967 -0.77168242 -0.83148432 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.75312285 Nuclear energy 161.10822978 Kinetic energy 229.01031072 One electron energy -629.03944034 Two electron energy 238.34660339 Virial quotient -1.00250773 Correlation energy -0.83148432 !RSPT2 STATE 1.1 Energy -229.584607168920 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.34869708 Dipole moment /Debye 0.00000000 0.00000000 0.88624154 !RSPT expec <1.1|H|1.1> -229.460210011278 Correlation energy -0.84803768 !RSPT3 STATE 1.1 Energy -229.601160530975 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1791.90 500 700 610 900 950 970 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 * 98.17 14.54 15.02 14.94 18.23 6.58 28.73 0.02 REAL TIME * 107.35 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: 1 Singlet Number of electrons: 36 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 25 conf 28 CSFs N elec internal: 1170 conf 1725 CSFs N-1 el internal: 2151 conf 5475 CSFs N-2 el internal: 1930 conf 7815 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: 8 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 302 ( 102 54 97 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -228.50590345 1 -228.75312285 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.21D-02 Number of N-2 electron functions: 225 Number of N-1 electron functions: 5475 Number of internal configurations: 679 Number of singly external configurations: 327600 Number of doubly external configurations: 2596290 Total number of contracted configurations: 2924569 Total number of uncontracted configurations: 94354367 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.25D-01 FXMAX= 0.16D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30287339 Zeroth-order valence energy: -12.17559062 Zeroth-order total energy: -117.37023423 First-order energy: -111.13566922 Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 303777 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 1.04468952 -0.01340686 -228.51931031 -0.01340686 -0.77311346 0.45D-01 0.16D+00 0.23 2 1 2 1.20472874 -0.83391850 -229.33982195 -0.82051164 0.00050466 0.56D-04 0.56D-04 0.59 3 1 2 1.20414244 -0.83400132 -229.33990477 -0.00008282 -0.00011808 0.23D-06 0.13D-06 0.96 4 1 2 1.20423006 -0.83402825 -229.33993170 -0.00002693 0.00000150 0.14D-08 0.71D-09 1.33 5 1 2 1.20422920 -0.83402799 -229.33993144 0.00000025 -0.00000037 0.11D-10 0.57D-11 1.70 6 1 2 1.20422942 -0.83402806 -229.33993151 -0.00000007 0.00000001 0.11D-12 0.51D-13 2.06 Energies without level shift correction: 6 1 2 1.20422942 -0.77275923 -229.27866268 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00158532 0.00074688 Space S -0.10407623 0.04422925 Space P -0.66709769 0.15925329 ===================================== Analysis of CPU times by interactions ===================================== I S P I 3.4% S 7.3% 4.9% P 1.0% 55.8% 15.0% Initialization: 5.3% Other: 7.3% Total CPU: 2.1 seconds ===================================== gnormi= 1.00074688 gnorms= 0.04422925 gnormp= 0.15925329 gnorm= 1.20422942 ecorri= -0.00158532 ecorrs= -0.10407623 ecorrp= -0.66709769 ecorr= -0.83402806 Reference coefficients greater than 0.0500000 ============================================= 2222222/\222220 0.6330018 2222222202222/\ 0.5549401 222222222222200 0.3168523 2222222//2222\\ 0.2721369 222222220222202 -0.1875918 222222202222220 -0.1691568 222222200222222 0.1415225 222222/\2222220 0.1077598 2222222/\222202 -0.0821620 2222222022222/\ -0.0605806 222222/2\222220 0.0592624 RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00074688 -0.00158532 0.83060603 Singles 0.04422925 -0.10407622 -0.22465598 Pairs 0.15925329 -0.66709768 -1.43997811 Total 1.20422942 -0.77275923 -0.83402806 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.50590345 Nuclear energy 161.10822978 Kinetic energy 229.45228699 One electron energy -628.51859483 Two electron energy 238.07043354 Virial quotient -0.99951033 Correlation energy -0.83402806 !RSPT2 STATE 2.1 Energy -229.339931509925 Properties without orbital relaxation: !RSPT2 STATE 2.1 Dipole moment 0.00000000 0.00000000 0.52587054 Dipole moment /Debye 0.00000000 0.00000000 1.33654205 !RSPT expec <2.1|H|2.1> -229.211260600744 Correlation energy -0.84941183 !RSPT3 STATE 2.1 Energy -229.355315279490 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1791.90 500 700 610 900 950 970 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 * 112.69 14.52 14.54 15.02 14.94 18.23 6.58 28.73 0.02 REAL TIME * 122.63 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: 3 Number of reference states: 1 Roots: 3 Reference symmetry: 1 Singlet Number of electrons: 36 Maximum number of shells: 5 Maximum number of spin couplings: 14 Reference space: 25 conf 28 CSFs N elec internal: 1170 conf 1725 CSFs N-1 el internal: 2151 conf 5475 CSFs N-2 el internal: 1930 conf 7815 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: 8 Number of core orbitals: 5 ( 3 0 2 0 ) Number of closed-shell orbitals: 10 ( 6 0 4 0 ) Number of active orbitals: 5 ( 0 3 0 2 ) Number of external orbitals: 302 ( 102 54 97 49 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 4 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 3 -228.38112621 2 -228.50590345 1 -228.75312285 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.16D-01 Number of N-2 electron functions: 225 Number of N-1 electron functions: 5475 Number of internal configurations: 679 Number of singly external configurations: 327600 Number of doubly external configurations: 2596290 Total number of contracted configurations: 2924569 Total number of uncontracted configurations: 94354367 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.28D-01 FXMAX= 0.26D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 161.10822978 Core energy: -266.30287339 Zeroth-order valence energy: -12.45043482 Zeroth-order total energy: -117.64507843 First-order energy: -110.73604778 Diagonal Coupling coefficients finished. Storage: 634340 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 0 passes. Storage: 303777 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 3 1.07091190 -0.02127357 -228.40239978 -0.02127357 -0.81478173 0.71D-01 0.16D+00 0.29 2 1 3 1.23118510 -0.88665191 -229.26777812 -0.86537834 0.00107498 0.14D-03 0.98D-04 0.66 3 1 3 1.23162115 -0.88729755 -229.26842376 -0.00064564 -0.00022421 0.72D-06 0.47D-06 1.03 4 1 3 1.23179775 -0.88735254 -229.26847875 -0.00005500 0.00000664 0.78D-08 0.28D-08 1.40 5 1 3 1.23179787 -0.88735259 -229.26847880 -0.00000005 -0.00000101 0.62D-10 0.45D-10 1.77 Energies without level shift correction: 5 1 3 1.23179787 -0.81781323 -229.19893944 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00254196 0.00123362 Space S -0.14584846 0.06964390 Space P -0.66942282 0.16092035 ===================================== Analysis of CPU times by interactions ===================================== I S P I 6.8% S 7.9% 4.5% P 1.1% 53.1% 13.6% Initialization: 6.8% Other: 6.2% Total CPU: 1.8 seconds ===================================== gnormi= 1.00123362 gnorms= 0.06964390 gnormp= 0.16092035 gnorm= 1.23179787 ecorri= -0.00254196 ecorrs= -0.14584846 ecorrp= -0.66942282 ecorr= -0.88735259 Reference coefficients greater than 0.0500000 ============================================= 2222222/\222220 0.6174163 2222222202222/\ -0.4442452 222222222222200 -0.4344412 222222/2\222220 -0.2666414 222222220222202 0.1740944 2222222//2222\\ 0.1641187 2222222/\2222/\ 0.1393547 2222222022222/\ 0.1333262 222222022222220 0.1006419 2222222/\222202 -0.0965595 222222220222220 -0.0962024 222222/2\2222/\ 0.0853059 222222/2/2222\\ -0.0813861 222222200222222 -0.0765627 222222/\2222220 0.0764861 222222/\0222222 0.0544986 RESULTS FOR STATE 3.1 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00123362 -0.00254195 0.88183643 Singles 0.06964390 -0.14584849 -0.31650019 Pairs 0.16092035 -0.66942283 -1.45268884 Total 1.23179787 -0.81781327 -0.88735259 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -228.38112621 Nuclear energy 161.10822978 Kinetic energy 229.32381010 One electron energy -628.03452973 Two electron energy 237.65782115 Virial quotient -0.99975872 Correlation energy -0.88735259 !RSPT2 STATE 3.1 Energy -229.268478804566 Properties without orbital relaxation: !RSPT2 STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.31953517 Dipole moment /Debye 0.00000000 0.00000000 -0.81212419 !RSPT expec <3.1|H|3.1> -229.106616789727 Correlation energy -0.89365833 !RSPT3 STATE 3.1 Energy -229.274784545573 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 1791.90 500 700 610 900 950 970 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 * 126.97 14.27 14.52 14.54 15.02 14.94 18.23 6.58 28.73 0.02 REAL TIME * 137.58 SEC DISK USED * 5.79 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -229.274784545573 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -229.27478455 -229.35531528 -229.60116053 -229.28146737 -229.35796339 -229.60134265 -228.38112621 ********************************************************************************************************************************** Molpro calculation terminated