Working directory : /state/partition2/1195378/molpro.TJWZX44SBW/ Global scratch directory : /state/partition2/1195378/molpro.TJWZX44SBW/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition2/1195378/molpro.TJWZX44SBW/ id : irsamc Nodes nprocs compute-13-1.local 1 GA implementation: MPI file GA implementation (serial work in mppx): MPI file Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1009), CPU time= 0.01 sec ***,benzene, CASPT3(6,7)/aug-cc-pVTZ 1A1g,1E1G calculation memory,2000,m file,2,benz_sa3cas7_avtz_e1g.wfu GEOMTYP=xyz BOHR GEOMETRY={ 12 CC3/aug-cc-pVTZ S0 optimised geometry C 0.00000000 2.63144965 0.00000000 C -2.27890225 1.31572483 0.00000000 C -2.27890225 -1.31572483 0.00000000 C 0.00000000 -2.63144965 0.00000000 C 2.27890225 -1.31572483 0.00000000 C 2.27890225 1.31572483 0.00000000 H -4.04725813 2.33668557 0.00000000 H -4.04725813 -2.33668557 0.00000000 H 0.00000000 -4.67337115 0.00000000 H 4.04725813 -2.33668557 0.00000000 H 4.04725813 2.33668557 0.00000000 H 0.00000000 4.67337115 0.00000000} BASIS=AVTZ INT {MULTI occ,7,4,5,3,2,1,2,1 closed,6,4,5,3,0,0,0,0 wf,42,1,0 wf,42,6,0 wf,42,7,0 canonical print,orbitals,civector} {RS3,shift=0.3 wf,42,1,0} {RS3,shift=0.3 wf,42,6,0} {RS3,shift=0.3 wf,42,7,0} {RS3,shift=0.3,ipea=0.25 wf,42,1,0} {RS3,shift=0.3,ipea=0.25 wf,42,6,0} {RS3,shift=0.3,ipea=0.25 wf,42,7,0} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.08 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * benzene, CASPT3(6,7)/aug-cc-pVTZ 1A1g,1E1G calculation 64 bit serial version DATE: 15-Jan-22 TIME: 22:00:29 ********************************************************************************************************************************** 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 benz_sa3cas7_avtz_e1g.wfu assigned. Implementation=df Size= 20.00 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 = 42.00000000 _PROGRAM = MULTI _DMX(2:3) = 0.00000000 0.00000000 _DMY(2:3) = 0.00000000 0.00000000 _DMZ(2:3) = 0.00000000 0.00000000 _DMX_SCF = 0.00000000 _DMY_SCF = 0.00000000 _DMZ_SCF = 0.00000000 _HOMO = 1.60000000 _EHOMO = -0.33384375 _LUMO = 1.80000000 _ELUMO = 0.13791336 _ENERGY(1:3) = -230.84147258 -230.62458644 -230.62458644 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 203.87981897 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2141.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 24-Oct-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/BENZENE/molpro.xml _PGROUP = D2h _TIME = 14:50:52 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMY_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMZ_CC(1:3) = -0.00000000 -0.00000000 -0.00000000 _DMX_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMY_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _DMZ_NUC(1:3) = 0.00000000 0.00000000 0.00000000 _TRDMX(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMY(1:3) = -0.00000000 -0.00000000 -0.00000000 _TRDMZ(1:3) = -0.00000000 -0.00000000 -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 9 20.00 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.01 REAL TIME * 0.17 SEC DISK USED * 31.49 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 H S aug-cc-pVTZ selected for orbital group 2 Library entry H P aug-cc-pVTZ selected for orbital group 2 Library entry H D aug-cc-pVTZ selected for orbital group 2 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group D2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 2.631449650 0.000000000 2 C 6.00 0.000000000 -2.631449650 0.000000000 3 C 6.00 -2.278902250 1.315724830 0.000000000 4 C 6.00 -2.278902250 -1.315724830 0.000000000 5 C 6.00 2.278902250 -1.315724830 0.000000000 6 C 6.00 2.278902250 1.315724830 0.000000000 7 H 1.00 -4.047258130 2.336685570 0.000000000 8 H 1.00 -4.047258130 -2.336685570 0.000000000 9 H 1.00 4.047258130 -2.336685570 0.000000000 10 H 1.00 4.047258130 2.336685570 0.000000000 11 H 1.00 0.000000000 -4.673371150 0.000000000 12 H 1.00 0.000000000 4.673371150 0.000000000 Bond lengths in Bohr (Angstrom) 1- 3 2.631449651 1- 6 2.631449651 1-12 2.041921500 2- 4 2.631449651 2- 5 2.631449651 ( 1.392503187) ( 1.392503187) ( 1.080538324) ( 1.392503187) ( 1.392503187) 2-11 2.041921500 3- 4 2.631449660 3- 7 2.041921485 4- 8 2.041921485 5- 6 2.631449660 ( 1.080538324) ( 1.392503192) ( 1.080538316) ( 1.080538316) ( 1.392503192) 5- 9 2.041921485 6-10 2.041921485 ( 1.080538316) ( 1.080538316) Bond angles 1- 3- 4 119.99999986 1- 3- 7 120.00000022 1- 6- 5 119.99999986 1- 6-10 120.00000022 2-4-3 119.99999986 2-4-8 120.00000022 2-5-6 119.99999986 2-5-9 120.00000022 3- 1- 6 120.00000028 3- 1-12 119.99999986 3- 4- 8 119.99999992 4- 2- 5 120.00000028 4- 2-11 119.99999986 4- 3- 7 119.99999992 5- 2-11 119.99999986 5- 6-10 119.99999992 6- 1-12 119.99999986 6- 5- 9 119.99999992 NUCLEAR CHARGE: 42 NUMBER OF PRIMITIVE AOS: 564 NUMBER OF SYMMETRY AOS: 498 NUMBER OF CONTRACTIONS: 414 ( 76Ag + 62B3u + 76B2u + 62B1g + 39B1u + 30B2g + 39B3g + 30Au ) NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF OUTER CORE ORBITALS: 6 ( 2Ag + 1B3u + 2B2u + 1B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 30 ( 7Ag + 5B3u + 7B2u + 5B1g + 2B1u + 1B2g + 2B3g + 1Au ) NUCLEAR REPULSION ENERGY 203.87981897 Eigenvalues of metric 1 0.543E-05 0.871E-05 0.134E-04 0.623E-04 0.684E-04 0.191E-03 0.357E-03 0.818E-03 2 0.690E-05 0.173E-04 0.420E-04 0.161E-03 0.550E-03 0.613E-03 0.650E-03 0.891E-03 3 0.326E-06 0.132E-05 0.435E-05 0.690E-05 0.173E-04 0.420E-04 0.619E-04 0.161E-03 4 0.663E-06 0.258E-05 0.543E-05 0.871E-05 0.134E-04 0.623E-04 0.979E-04 0.191E-03 5 0.752E-03 0.181E-02 0.427E-02 0.678E-02 0.103E-01 0.124E-01 0.185E-01 0.197E-01 6 0.164E-02 0.318E-02 0.647E-02 0.989E-02 0.247E-01 0.541E-01 0.656E-01 0.886E-01 7 0.101E-03 0.706E-03 0.164E-02 0.267E-02 0.318E-02 0.471E-02 0.647E-02 0.989E-02 8 0.219E-03 0.752E-03 0.126E-02 0.181E-02 0.427E-02 0.103E-01 0.124E-01 0.197E-01 Contracted 2-electron integrals neglected if value below 1.0D-14 AO integral compression algorithm 1 Integral accuracy 1.0D-14 4818.731 MB (compressed) written to integral file ( 97.7%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 471524312. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 15 SEGMENT LENGTH: 31999254 RECORD LENGTH: 524288 Memory used in sort: 32.56 MW SORT1 READ 616782344. AND WROTE 471524302. INTEGRALS IN 1356 RECORDS. CPU TIME: 19.39 SEC, REAL TIME: 23.59 SEC SORT2 READ 471524302. AND WROTE 471524312. INTEGRALS IN 18382 RECORDS. CPU TIME: 4.89 SEC, REAL TIME: 7.00 SEC FILE SIZES: FILE 1: 4852.5 MBYTE, FILE 4: 5687.5 MBYTE, TOTAL: 10540.0 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 3608.11 500 700 610 900 950 970 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 20.00 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 61.18 61.06 0.01 REAL TIME * 70.72 SEC DISK USED * 9.84 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: 18 ( 6 4 5 3 0 0 0 0 ) Number of active orbitals: 7 ( 1 0 0 0 2 1 2 1 ) Number of external orbitals: 389 ( 69 58 71 59 37 29 37 29 ) State symmetry 1 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 85 (165 determinants, 1225 intermediate states) State symmetry 2 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=6 Number of states: 1 Number of CSFs: 51 (148 determinants, 1225 intermediate states) State symmetry 3 Number of active electrons: 6 Spin symmetry=Singlet Space symmetry=7 Number of states: 1 Number of CSFs: 54 (152 determinants, 1225 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 Weight factors for state symmetry 3: 0.33333 Number of orbital rotations: 1459 ( 6 closed/active, 1178 closed/virtual, 0 active/active, 275 active/virtual ) Total number of variables: 1924 Second-order MCSCF: L-BFGS accelerated ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 3 6 0 -230.69688182 -230.69688182 0.00000000 0.00000000 0.00000000 0.00000000 0.42E-10 3.87 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.16E-10) Final energy: -230.69688182 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 1 1 s 0.57796 3 1 s 0.81735 2.1 2.00000 0.00000 1 1 s 0.81641 3 1 s -0.57729 3.1 2.00000 0.00000 1 2 s 0.51919 3 2 s 0.73424 4.1 2.00000 0.00000 1 2 s 0.60029 3 2 s -0.42447 3 1 px 0.35767 3 1 py 0.43969 7 1 s -0.27663 11 1 s 0.39122 5.1 2.00000 0.00000 1 1 py -0.42184 3 1 px 0.51665 3 1 py -0.29829 7 1 s -0.56349 11 1 s -0.39845 6.1 2.00000 0.00000 1 4 s -0.29792 1 1 py -0.49711 3 1 py 0.76635 7 1 s 0.41471 11 1 s -0.58649 11 3 s 0.26794 7.1 1.00000 0.00000 1 4 s 0.56214 1 5 s 0.85163 1 3 py 0.34622 1 4 py 0.29646 3 4 s 0.79498 3 5 s 1.20439 3 3 px -0.42403 3 4 px -0.36308 7 3 s -1.11451 7 4 s -1.17523 11 3 s -0.78808 11 4 s -0.83102 1.2 2.00000 0.00000 3 1 s 1.00109 2.2 2.00000 0.00000 3 2 s 0.90983 7 1 s 0.32254 7 3 s -0.26641 3.2 2.00000 0.00000 1 1 px -0.60160 3 1 px 0.42540 3 1 py 0.73681 4.2 2.00000 0.00000 3 4 s -0.27099 3 1 px 0.62039 3 1 py -0.50840 7 1 s -0.72199 7 3 s 0.26282 1.3 2.00000 0.00000 1 1 s 0.81739 3 1 s 0.57798 2.3 2.00000 0.00000 1 1 s -0.57803 3 1 s 0.81745 3.3 2.00000 0.00000 1 2 s 0.74287 3 2 s 0.52529 11 1 s -0.26335 4.3 2.00000 0.00000 1 2 s -0.35203 1 4 s -0.34250 1 5 s -0.34561 1 1 py -0.28487 3 2 s 0.49785 3 4 s 0.48437 3 5 s 0.48876 3 1 px -0.34889 7 1 s 0.69060 7 3 s -0.35911 11 1 s 0.48832 11 3 s -0.25393 5.3 2.00000 0.00000 1 1 py 0.64623 3 1 px -0.50840 7 1 s 0.41684 11 1 s -0.58951 1.4 2.00000 0.00000 3 1 s 0.99989 2.4 2.00000 0.00000 1 1 px 0.45693 3 2 s -0.73521 3 1 py -0.35767 7 1 s -0.47914 3.4 2.00000 0.00000 1 1 px -0.55681 3 4 s -0.36488 3 1 px 0.72413 7 1 s -0.71830 7 3 s 0.32816 1.5 1.00000 0.00000 1 1 pz 0.45747 3 1 pz 0.64696 2.5 1.00000 0.00000 1 1 pz 0.91534 3 1 pz -0.64724 1.6 1.00000 0.00000 3 1 pz 0.85809 1.7 1.00000 0.00000 1 1 pz 0.70063 3 1 pz 0.49542 2.7 1.00000 0.00000 1 1 pz -0.77948 1 3 pz -0.32674 3 1 pz 1.10236 3 3 pz 0.46208 1.8 1.00000 0.00000 3 1 pz 1.12105 CI Coefficients of symmetry 1 ============================= 0 20 2 20 0 0.94285827 0 20 0 20 2 -0.14445743 0 22 2 00 0 -0.14445743 0 2b a b0 a 0.09358036 0 2a b a0 b 0.09358036 0 2a b b0 a -0.07922164 0 2b a a0 b -0.07922164 0 a0 b 2a b 0.06251965 0 b0 a 2b a 0.06251965 0 ba 2 ab 0 -0.06251965 0 ab 2 ba 0 -0.06251965 Energy: -230.84147258 CI Coefficients of symmetry 6 ============================= a 20 b 20 0 -0.66897227 b 20 a 20 0 0.66897227 a 22 b 00 0 0.08811411 b 22 a 00 0 -0.08811411 b a0 2 b0 a -0.07892977 a b0 2 a0 b -0.07892977 a bb a 20 0 -0.07892977 b aa b 20 0 -0.07892977 b 20 b aa 0 0.05675820 a 20 a bb 0 0.05675820 b 20 a ba 0 -0.05675820 a 20 b ab 0 -0.05675820 Energy: -230.62458644 CI Coefficients of symmetry 7 ============================= a 20 2 b0 0 -0.66897227 b 20 2 a0 0 0.66897227 b 20 0 a0 2 -0.08811411 a 20 0 b0 2 0.08811411 b a0 b 20 a -0.07892977 a b0 a 20 b -0.07892977 b aa 2 b0 0 0.07892977 a bb 2 a0 0 0.07892977 a 20 0 2b 0 -0.05675820 b 20 0 2a 0 0.05675820 b 20 2 0a 0 -0.05675820 a 20 2 0b 0 0.05675820 Energy: -230.62458644 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -230.841472583398 Nuclear energy 203.87981897 Kinetic energy 231.29167659 One electron energy -716.11053197 Two electron energy 281.38924041 Virial ratio 1.99805352 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.6 ===================== !MCSCF STATE 1.6 Energy -230.624586437221 Nuclear energy 203.87981897 Kinetic energy 230.30924918 One electron energy -709.25126417 Two electron energy 274.74685876 Virial ratio 2.00136919 !MCSCF STATE 1.6 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.7 ===================== !MCSCF STATE 1.7 Energy -230.624586436344 Nuclear energy 203.87981897 Kinetic energy 230.30924918 One electron energy -709.25126417 Two electron energy 274.74685876 Virial ratio 2.00136919 !MCSCF STATE 1.7 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 State-averaged charge density matrix saved on record 2141.2 (density set 1) No non-zero expectation values PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -11.29863 1 1 s 0.57796 3 1 s 0.81735 2.1 2.00000 -11.29681 1 1 s 0.81641 3 1 s -0.57729 3.1 2.00000 -1.21619 1 2 s 0.51919 3 2 s 0.73424 4.1 2.00000 -0.88487 1 2 s 0.60029 3 2 s -0.42447 3 1 px 0.35767 3 1 py 0.43969 7 1 s -0.27663 11 1 s 0.39122 5.1 2.00000 -0.76991 1 1 py -0.42184 3 1 px 0.51665 3 1 py -0.29829 7 1 s -0.56349 11 1 s -0.39845 6.1 2.00000 -0.55360 1 4 s -0.29792 1 1 py -0.49711 3 1 py 0.76635 7 1 s 0.41471 11 1 s -0.58649 11 3 s 0.26794 7.1 0.66667 -0.00764 1 4 s 0.56214 1 5 s 0.85163 1 3 py 0.34622 1 4 py 0.29646 3 4 s 0.79498 3 5 s 1.20439 3 3 px -0.42403 3 4 px -0.36308 7 3 s -1.11451 7 4 s -1.17523 11 3 s -0.78808 11 4 s -0.83102 1.2 2.00000 -11.29805 3 1 s 1.00109 2.2 2.00000 -1.07704 3 2 s 0.90983 7 1 s 0.32254 7 3 s -0.26641 3.2 2.00000 -0.68448 1 1 px -0.60160 3 1 px 0.42540 3 1 py 0.73681 4.2 2.00000 -0.64774 3 4 s -0.27099 3 1 px 0.62039 3 1 py -0.50840 7 1 s -0.72199 7 3 s 0.26282 1.3 2.00000 -11.29805 1 1 s 0.81739 3 1 s 0.57798 2.3 2.00000 -11.29620 1 1 s -0.57803 3 1 s 0.81745 3.3 2.00000 -1.07704 1 2 s 0.74287 3 2 s 0.52529 11 1 s -0.26335 4.3 2.00000 -0.69795 1 2 s -0.35203 1 4 s -0.34250 1 5 s -0.34561 1 1 py -0.28487 3 2 s 0.49785 3 4 s 0.48437 3 5 s 0.48876 3 1 px -0.34889 7 1 s 0.69060 7 3 s -0.35911 11 1 s 0.48832 11 3 s -0.25393 5.3 2.00000 -0.64774 1 1 py 0.64623 3 1 px -0.50840 7 1 s 0.41684 11 1 s -0.58951 1.4 2.00000 -11.29681 3 1 s 0.99989 2.4 2.00000 -0.88487 1 1 px 0.45693 3 2 s -0.73521 3 1 py -0.35767 7 1 s -0.47914 3.4 2.00000 -0.55360 1 1 px -0.55681 3 4 s -0.36488 3 1 px 0.72413 7 1 s -0.71830 7 3 s 0.32816 1.5 1.93959 -0.53820 1 1 pz 0.45747 3 1 pz 0.64696 2.5 0.07514 0.11397 1 1 pz 0.91534 3 1 pz -0.64724 1.6 1.60459 -0.34450 3 1 pz 0.85809 1.7 1.60459 -0.34450 1 1 pz 0.70063 3 1 pz 0.49542 2.7 0.03429 0.36232 1 1 pz -0.77948 1 3 pz -0.32674 3 1 pz 1.10236 3 3 pz 0.46208 1.8 0.07514 0.11397 3 1 pz 1.12105 Canonical orbital dump (state averaged) at molpro section 2141.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 0 20 2 20 0 0.94285827 0 20 0 20 2 -0.14445743 0 22 2 00 0 -0.14445743 0 2b a b0 a 0.09358036 0 2a b a0 b 0.09358036 0 2b a a0 b -0.07922164 0 2a b b0 a -0.07922164 0 a0 b 2a b 0.06251965 0 b0 a 2b a 0.06251965 0 ab 2 ba 0 -0.06251965 0 ba 2 ab 0 -0.06251965 Energy: -230.84147258 CI Coefficients of symmetry 6 ============================= a 20 b 20 0 -0.66897227 b 20 a 20 0 0.66897227 b 22 a 00 0 -0.08811411 a 22 b 00 0 0.08811411 a b0 2 a0 b -0.07892977 b a0 2 b0 a -0.07892977 b aa b 20 0 -0.07892977 a bb a 20 0 -0.07892977 b 20 b aa 0 0.05675820 a 20 a bb 0 0.05675820 b 20 a ba 0 -0.05675820 a 20 b ab 0 -0.05675820 Energy: -230.62458644 CI Coefficients of symmetry 7 ============================= b 20 2 a0 0 0.66897227 a 20 2 b0 0 -0.66897227 a 20 0 b0 2 0.08811411 b 20 0 a0 2 -0.08811411 b a0 b 20 a -0.07892977 a b0 a 20 b -0.07892977 b aa 2 b0 0 0.07892977 a bb 2 a0 0 0.07892977 b 20 0 2a 0 0.05675820 a 20 0 2b 0 -0.05675820 b 20 2 0a 0 -0.05675820 a 20 2 0b 0 0.05675820 Energy: -230.62458644 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3691.06 500 700 610 900 950 970 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 20.01 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 67.92 6.73 61.06 0.01 REAL TIME * 78.49 SEC DISK USED * 9.84 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 70 conf 85 CSFs N elec internal: 32295 conf 84094 CSFs N-1 el internal: 25298 conf 92050 CSFs N-2 el internal: 7973 conf 36454 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 ) Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 ) Number of active orbitals: 7 ( 1 0 0 0 2 1 2 1 ) Number of external orbitals: 389 ( 69 58 71 59 37 29 37 29 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 2.63 sec, npass= 1 Memory used: 4.47 MW Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -230.84147258 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.39D-03 Number of N-2 electron functions: 361 Number of N-1 electron functions: 92050 Number of internal configurations: 11645 Number of singly external configurations: 3791524 Number of doubly external configurations: 3468117 Total number of contracted configurations: 7271286 Total number of uncontracted configurations: 369121938 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.22D-01 FXMAX= 0.35D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66243816 Zeroth-order valence energy: -18.96187899 Zeroth-order total energy: -109.74449818 First-order energy: -121.09697440 Diagonal Coupling coefficients finished. Storage:10142257 words, CPU-Time: 0.17 seconds. Energy denominators for pairs finished in 0 passes. Storage: 850645 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 1.07400686 -0.02220206 -230.86367464 -0.02220206 -0.84719789 0.74D-01 0.18D+00 6.16 2 1 1 1.24583032 -0.89622528 -231.73769787 -0.87402323 0.00619595 0.82D-03 0.69D-03 9.40 3 1 1 1.23381162 -0.89521507 -231.73668766 0.00101021 -0.00131480 0.17D-04 0.10D-04 12.71 4 1 1 1.23470387 -0.89551953 -231.73699211 -0.00030445 0.00014271 0.49D-06 0.23D-06 15.99 5 1 1 1.23461442 -0.89549348 -231.73696607 0.00002604 -0.00002013 0.13D-07 0.68D-08 19.22 6 1 1 1.23462800 -0.89549759 -231.73697017 -0.00000411 0.00000283 0.40D-09 0.19D-09 22.65 7 1 1 1.23462597 -0.89549698 -231.73696956 0.00000061 -0.00000043 0.12D-10 0.58D-11 25.89 8 1 1 1.23462631 -0.89549708 -231.73696967 -0.00000010 0.00000007 0.36D-12 0.17D-12 29.07 Energies without level shift correction: 8 1 1 1.23462631 -0.82510919 -231.66658177 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00448321 0.00209810 Space S -0.15562032 0.06613369 Space P -0.66500566 0.16639452 ===================================== Analysis of CPU times by interactions ===================================== I S P I 7.1% S 16.0% 8.0% P 0.1% 50.6% 1.8% Initialization: 12.8% Other: 3.6% Total CPU: 29.1 seconds ===================================== gnormi= 1.00209810 gnorms= 0.06613369 gnormp= 0.16639452 gnorm= 1.23462631 ecorri= -0.00448321 ecorrs= -0.15562032 ecorrp= -0.66500566 ecorr= -0.89549708 Reference coefficients greater than 0.0500000 ============================================= 2222022222222202200 0.9428583 22220222222222/\/0\ 0.1728021 2222022222222222000 -0.1444575 2222022222222200202 -0.1444573 2222022222222/0\2/\ 0.1068579 2222022222222/\2/\0 0.0807010 2222022222222//2\\0 0.0767961 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 0.00209810 -0.00448321 0.88576574 Singles 0.06613369 -0.15562030 -0.33779174 Pairs 0.16639452 -0.66500566 -1.44347109 Total 1.23462631 -0.82510917 -0.89549708 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.84147258 Nuclear energy 203.87981897 Kinetic energy 231.39679142 One electron energy -714.62801079 Two electron energy 279.01122215 Virial quotient -1.00147011 Correlation energy -0.89549708 !RSPT2 STATE 1.1 Energy -231.736969665694 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.1|H|1.1> -231.587944117982 Correlation energy -0.92161334 !RSPT3 STATE 1.1 Energy -231.763085925948 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3691.06 500 700 610 900 950 970 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 20.01 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 297.39 229.47 6.73 61.06 0.01 REAL TIME * 311.48 SEC DISK USED * 9.84 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 6 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 29 conf 51 CSFs N elec internal: 22965 conf 66880 CSFs N-1 el internal: 14708 conf 78298 CSFs N-2 el internal: 3687 conf 32033 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 ) Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 ) Number of active orbitals: 7 ( 1 0 0 0 2 1 2 1 ) Number of external orbitals: 389 ( 69 58 71 59 37 29 37 29 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -230.62458644 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.22D-03 Number of N-2 electron functions: 360 Number of N-1 electron functions: 78298 Number of internal configurations: 10091 Number of singly external configurations: 3057502 Number of doubly external configurations: 3457389 Total number of contracted configurations: 6524982 Total number of uncontracted configurations: 324940983 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.22D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66243816 Zeroth-order valence energy: -22.83404409 Zeroth-order total energy: -113.61666328 First-order energy: -117.00792316 Diagonal Coupling coefficients finished. Storage: 7475311 words, CPU-Time: 0.12 seconds. Energy denominators for pairs finished in 0 passes. Storage: 988974 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 1.06838332 -0.02051500 -230.64510143 -0.02051500 -0.78830754 0.68D-01 0.16D+00 2.70 2 1 1 1.22978414 -0.86901226 -231.49359870 -0.84849726 -0.00042005 0.12D-03 0.17D-03 5.45 3 1 1 1.23360328 -0.87088260 -231.49546904 -0.00187034 -0.00040569 0.15D-05 0.40D-06 8.14 4 1 1 1.23379564 -0.87094364 -231.49553008 -0.00006104 -0.00000964 0.10D-07 0.11D-07 10.82 5 1 1 1.23380476 -0.87094642 -231.49553285 -0.00000277 -0.00000230 0.37D-09 0.92D-10 13.49 6 1 1 1.23380570 -0.87094669 -231.49553313 -0.00000028 -0.00000012 0.48D-11 0.42D-11 16.16 7 1 1 1.23380581 -0.87094673 -231.49553316 -0.00000003 -0.00000002 0.18D-12 0.54D-13 18.83 Energies without level shift correction: 7 1 1 1.23380581 -0.80080498 -231.42539142 Energy contributions for state 1.6: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00642757 0.00300472 Space S -0.15678721 0.06865565 Space P -0.63759020 0.16214545 ===================================== Analysis of CPU times by interactions ===================================== I S P I 10.7% S 16.1% 10.7% P 0.2% 54.6% 2.1% Initialization: 1.9% Other: 3.6% Total CPU: 18.8 seconds ===================================== gnormi= 1.00300472 gnorms= 0.06865565 gnormp= 0.16214545 gnorm= 1.23380581 ecorri= -0.00642757 ecorrs= -0.15678721 ecorrp= -0.63759020 ecorr= -0.87094673 Reference coefficients greater than 0.0500000 ============================================= 2222/2222222220\200 0.9460697 2222/2222222222\000 -0.1246119 2222/22222222\/\200 -0.1120642 2222/22222222\02/0\ 0.1120639 2222/2222222220/\\0 -0.0983077 2222/222222222\0/0\ 0.0896923 2222/22222222/02\0\ -0.0793205 2222/22222222/\\200 -0.0793199 2222/2222222220\002 -0.0658575 2222/2222222200\202 -0.0600996 2222/22222222//\\\0 0.0597279 2222/22222222\002/\ 0.0593684 2222/2222222220\/\0 0.0567585 2222/2222222202\200 -0.0545282 2222/22222222/\\/\0 0.0536290 RESULTS FOR STATE 1.6 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00300472 -0.00642757 0.85696559 Singles 0.06865565 -0.15678721 -0.34104011 Pairs 0.16214545 -0.63759018 -1.38687221 Total 1.23380581 -0.80080495 -0.87094673 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.62458644 Nuclear energy 203.87981897 Kinetic energy 230.99745064 One electron energy -709.36728167 Two electron energy 273.99192954 Virial quotient -1.00215623 Correlation energy -0.87094673 !RSPT2 STATE 1.6 Energy -231.495533163429 Properties without orbital relaxation: !RSPT2 STATE 1.6 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.6|H|1.6> -231.353579430358 Correlation energy -0.89943580 !RSPT3 STATE 1.6 Energy -231.524022236017 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3691.06 500 700 610 900 950 970 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 20.01 500 610 700 1000 520 2100 2140 1001 2141 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 461.66 164.27 229.47 6.73 61.06 0.01 REAL TIME * 478.02 SEC DISK USED * 9.84 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: 7 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 34 conf 54 CSFs N elec internal: 24183 conf 68062 CSFs N-1 el internal: 16160 conf 79522 CSFs N-2 el internal: 4215 conf 32881 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 ) Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 ) Number of active orbitals: 7 ( 1 0 0 0 2 1 2 1 ) Number of external orbitals: 389 ( 69 58 71 59 37 29 37 29 ) 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: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -230.62458644 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.31D-03 Number of N-2 electron functions: 360 Number of N-1 electron functions: 79522 Number of internal configurations: 10276 Number of singly external configurations: 3107890 Number of doubly external configurations: 3457389 Total number of contracted configurations: 6575555 Total number of uncontracted configurations: 333405117 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.22D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66243816 Zeroth-order valence energy: -22.83404394 Zeroth-order total energy: -113.61666313 First-order energy: -117.00792330 Diagonal Coupling coefficients finished. Storage: 7863062 words, CPU-Time: 0.13 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1006845 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 1.06836928 -0.02051078 -230.64509722 -0.02051078 -0.78830876 0.68D-01 0.16D+00 2.24 2 1 1 1.22978444 -0.86902880 -231.49361524 -0.84851802 -0.00042458 0.11D-03 0.17D-03 4.97 3 1 1 1.23359423 -0.87088067 -231.49546710 -0.00185186 -0.00039395 0.14D-05 0.40D-06 7.69 4 1 1 1.23378401 -0.87094082 -231.49552726 -0.00006015 -0.00000971 0.92D-08 0.11D-07 10.40 5 1 1 1.23379342 -0.87094368 -231.49553011 -0.00000286 -0.00000218 0.34D-09 0.88D-10 13.12 6 1 1 1.23379435 -0.87094395 -231.49553039 -0.00000027 -0.00000012 0.40D-11 0.39D-11 15.83 7 1 1 1.23379447 -0.87094398 -231.49553042 -0.00000003 -0.00000002 0.16D-12 0.48D-13 18.54 Energies without level shift correction: 7 1 1 1.23379447 -0.80080564 -231.42539208 Energy contributions for state 1.7: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00642743 0.00300448 Space S -0.15677911 0.06863844 Space P -0.63759910 0.16215154 ===================================== Analysis of CPU times by interactions ===================================== I S P I 8.5% S 16.5% 10.7% P 0.2% 55.9% 2.3% Initialization: 2.0% Other: 3.9% Total CPU: 18.5 seconds ===================================== gnormi= 1.00300448 gnorms= 0.06863844 gnormp= 0.16215154 gnorm= 1.23379447 ecorri= -0.00642743 ecorrs= -0.15677911 ecorrp= -0.63759910 ecorr= -0.87094398 Reference coefficients greater than 0.0500000 ============================================= 2222/22222222202\00 0.9460697 2222/22222222200\02 -0.1246122 2222/22222222\0/20\ 0.1120642 2222/22222222\/2\00 0.1120641 2222/22222222/0\\/\ 0.0821044 2222/222222222002\0 0.0802682 2222/222222222020\0 -0.0802678 2222/22222222/\2\00 0.0793199 2222/22222222/0\20\ -0.0793199 2222/222222222/\00\ 0.0757703 2222/22222222220\00 -0.0658575 2222/22222222022\00 -0.0600999 2222/22222222\/20\0 -0.0593684 2222/22222222\0/\/\ -0.0582618 2222/22222222002\02 -0.0545282 RESULTS FOR STATE 1.7 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00300448 -0.00642743 0.85696321 Singles 0.06863844 -0.15677911 -0.34102113 Pairs 0.16215154 -0.63759908 -1.38688606 Total 1.23379447 -0.80080562 -0.87094398 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.62458644 Nuclear energy 203.87981897 Kinetic energy 230.99753379 One electron energy -709.36743125 Two electron energy 273.99208186 Virial quotient -1.00215585 Correlation energy -0.87094398 !RSPT2 STATE 1.7 Energy -231.495530420662 Properties without orbital relaxation: !RSPT2 STATE 1.7 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.7|H|1.7> -231.353580785285 Correlation energy -0.89942920 !RSPT3 STATE 1.7 Energy -231.524015637059 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3691.06 500 700 610 900 950 970 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 20.01 500 610 700 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 * 631.55 169.88 164.27 229.47 6.73 61.06 0.01 REAL TIME * 650.18 SEC DISK USED * 9.84 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 1 Singlet Number of electrons: 42 Maximum number of shells: 6 Maximum number of spin couplings: 42 Reference space: 70 conf 85 CSFs N elec internal: 32295 conf 84094 CSFs N-1 el internal: 25298 conf 92050 CSFs N-2 el internal: 7973 conf 36454 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 10 Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 ) Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 ) Number of active orbitals: 7 ( 1 0 0 0 2 1 2 1 ) Number of external orbitals: 389 ( 69 58 71 59 37 29 37 29 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 2 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -230.84147258 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.39D-03 Number of N-2 electron functions: 361 Number of N-1 electron functions: 92050 Number of internal configurations: 11645 Number of singly external configurations: 3791524 Number of doubly external configurations: 3468117 Total number of contracted configurations: 7271286 Total number of uncontracted configurations: 369121938 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.22D-01 FXMAX= 0.35D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66243816 Zeroth-order valence energy: -11.57171434 Zeroth-order total energy: -102.35433353 First-order energy: -128.48713906 Diagonal Coupling coefficients finished. Storage:10142257 words, CPU-Time: 0.16 seconds. Energy denominators for pairs finished in 0 passes. Storage: 850645 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 1.06640672 -0.01992202 -230.86139460 -0.01992202 -0.84015379 0.66D-01 0.18D+00 2.95 2 1 1 1.23934098 -0.88870768 -231.73018026 -0.86878566 0.00544410 0.51D-03 0.61D-03 6.14 3 1 1 1.22754590 -0.88746276 -231.72893534 0.00124492 -0.00111959 0.82D-05 0.68D-05 9.42 4 1 1 1.22836362 -0.88773363 -231.72920621 -0.00027087 0.00010853 0.17D-06 0.12D-06 12.71 5 1 1 1.22829196 -0.88771255 -231.72918514 0.00002107 -0.00001393 0.33D-08 0.25D-08 15.90 6 1 1 1.22830143 -0.88771540 -231.72918799 -0.00000285 0.00000171 0.78D-10 0.55D-10 19.09 7 1 1 1.22830020 -0.88771503 -231.72918762 0.00000037 -0.00000023 0.18D-11 0.14D-11 22.27 8 1 1 1.22830038 -0.88771509 -231.72918767 -0.00000005 0.00000003 0.46D-13 0.33D-13 25.45 Energies without level shift correction: 8 1 1 1.22830038 -0.81922497 -231.66069756 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00436388 0.00196753 Space S -0.15072620 0.06053453 Space P -0.66413490 0.16579832 ===================================== Analysis of CPU times by interactions ===================================== I S P I 8.3% S 17.8% 9.0% P 0.2% 56.8% 2.0% Initialization: 1.8% Other: 4.1% Total CPU: 25.5 seconds ===================================== gnormi= 1.00196753 gnorms= 0.06053453 gnormp= 0.16579832 gnorm= 1.22830038 ecorri= -0.00436388 ecorrs= -0.15072620 ecorrp= -0.66413490 ecorr= -0.88771509 Reference coefficients greater than 0.0500000 ============================================= 2222022222222202200 0.9428583 22220222222222/\/0\ 0.1728021 2222022222222222000 -0.1444575 2222022222222200202 -0.1444573 2222022222222/0\2/\ 0.1068579 2222022222222/\2/\0 0.0807010 2222022222222//2\\0 0.0767961 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 0.00196753 -0.00436388 0.87825766 Singles 0.06053453 -0.15072619 -0.32665488 Pairs 0.16579832 -0.66413490 -1.43931787 Total 1.22830038 -0.81922497 -0.88771509 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.84147258 Nuclear energy 203.87981897 Kinetic energy 231.45859960 One electron energy -714.83065721 Two electron energy 279.22165056 Virial quotient -1.00116906 Correlation energy -0.88771509 !RSPT2 STATE 1.1 Energy -231.729187671926 Properties without orbital relaxation: !RSPT2 STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.1|H|1.1> -231.591427817999 Correlation energy -0.92117028 !RSPT3 STATE 1.1 Energy -231.762642862012 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3691.06 500 700 610 900 950 970 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 20.01 500 610 700 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 * 857.40 225.86 169.88 164.27 229.47 6.73 61.06 0.01 REAL TIME * 878.75 SEC DISK USED * 9.84 GB ********************************************************************************************************************************** PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 PROGRAM * RS3 (Multireference RS Perturbation Theory) Authors: H.-J. Werner (1993), P. Celani (1998) IPEA shift= 0.25 Level shift= 0.30 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 6 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 29 conf 51 CSFs N elec internal: 22965 conf 66880 CSFs N-1 el internal: 14708 conf 78298 CSFs N-2 el internal: 3687 conf 32033 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 ) Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 ) Number of active orbitals: 7 ( 1 0 0 0 2 1 2 1 ) Number of external orbitals: 389 ( 69 58 71 59 37 29 37 29 ) Molecular orbitals read from record 2141.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -230.62458644 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.22D-03 Number of N-2 electron functions: 360 Number of N-1 electron functions: 78298 Number of internal configurations: 10091 Number of singly external configurations: 3057502 Number of doubly external configurations: 3457389 Total number of contracted configurations: 6524982 Total number of uncontracted configurations: 324940983 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.22D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66243816 Zeroth-order valence energy: -15.66388112 Zeroth-order total energy: -106.44650031 First-order energy: -124.17808613 Diagonal Coupling coefficients finished. Storage: 7475311 words, CPU-Time: 0.12 seconds. Energy denominators for pairs finished in 0 passes. Storage: 988974 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 1.06072911 -0.01821873 -230.64280517 -0.01821873 -0.77912936 0.61D-01 0.16D+00 2.20 2 1 1 1.21965049 -0.85665519 -231.48124162 -0.83843645 -0.00040250 0.86D-04 0.15D-03 4.99 3 1 1 1.22333908 -0.85841921 -231.48300565 -0.00176403 -0.00036102 0.82D-06 0.28D-06 7.77 4 1 1 1.22350809 -0.85847239 -231.48305882 -0.00005317 -0.00000818 0.31D-08 0.42D-08 10.45 5 1 1 1.22351390 -0.85847415 -231.48306059 -0.00000176 -0.00000171 0.63D-10 0.22D-10 13.12 6 1 1 1.22351442 -0.85847430 -231.48306074 -0.00000015 -0.00000008 0.44D-12 0.49D-12 15.79 7 1 1 1.22351446 -0.85847431 -231.48306075 -0.00000001 -0.00000001 0.10D-13 0.40D-14 18.46 Energies without level shift correction: 7 1 1 1.22351446 -0.79141997 -231.41600641 Energy contributions for state 1.6: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00619584 0.00275362 Space S -0.15040233 0.06101561 Space P -0.63482179 0.15974522 ===================================== Analysis of CPU times by interactions ===================================== I S P I 8.5% S 16.7% 11.1% P 0.1% 55.5% 2.3% Initialization: 1.9% Other: 4.0% Total CPU: 18.5 seconds ===================================== gnormi= 1.00275362 gnorms= 0.06101561 gnormp= 0.15974522 gnorm= 1.22351446 ecorri= -0.00619584 ecorrs= -0.15040233 ecorrp= -0.63482179 ecorr= -0.85847431 Reference coefficients greater than 0.0500000 ============================================= 2222/2222222220\200 0.9460697 2222/2222222222\000 -0.1246119 2222/22222222\/\200 -0.1120642 2222/22222222\02/0\ 0.1120639 2222/2222222220/\\0 -0.0983077 2222/222222222\0/0\ 0.0896923 2222/22222222/02\0\ -0.0793205 2222/22222222/\\200 -0.0793199 2222/2222222220\002 -0.0658575 2222/2222222200\202 -0.0600996 2222/22222222//\\\0 0.0597279 2222/22222222\002/\ 0.0593684 2222/2222222220\/\0 0.0567585 2222/2222222202\200 -0.0545282 2222/22222222/\\/\0 0.0536290 RESULTS FOR STATE 1.6 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00275362 -0.00619584 0.84503269 Singles 0.06101561 -0.15040233 -0.32629083 Pairs 0.15974522 -0.63482177 -1.37721617 Total 1.22351446 -0.79141995 -0.85847431 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.62458644 Nuclear energy 203.87981897 Kinetic energy 230.96255167 One electron energy -709.28312139 Two electron energy 273.92024167 Virial quotient -1.00225365 Correlation energy -0.85847431 !RSPT2 STATE 1.6 Energy -231.483060746918 Properties without orbital relaxation: !RSPT2 STATE 1.6 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.6|H|1.6> -231.357850899823 Correlation energy -0.89715967 !RSPT3 STATE 1.6 Energy -231.521746110539 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3691.06 500 700 610 900 950 970 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 20.01 500 610 700 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 * 1021.06 163.66 225.86 169.88 164.27 229.47 6.73 61.06 0.01 REAL TIME * 1044.71 SEC DISK USED * 9.84 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: 7 Singlet Number of electrons: 42 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 34 conf 54 CSFs N elec internal: 24183 conf 68062 CSFs N-1 el internal: 16160 conf 79522 CSFs N-2 el internal: 4215 conf 32881 CSFs Number of electrons in valence space: 30 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 6 ( 2 1 2 1 0 0 0 0 ) Number of closed-shell orbitals: 12 ( 4 3 3 2 0 0 0 0 ) Number of active orbitals: 7 ( 1 0 0 0 2 1 2 1 ) Number of external orbitals: 389 ( 69 58 71 59 37 29 37 29 ) 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: 5 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -230.62458644 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.31D-03 Number of N-2 electron functions: 360 Number of N-1 electron functions: 79522 Number of internal configurations: 10276 Number of singly external configurations: 3107890 Number of doubly external configurations: 3457389 Total number of contracted configurations: 6575555 Total number of uncontracted configurations: 333405117 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.22D-01 FXMAX= 0.24D-01 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 203.87981897 Core energy: -294.66243816 Zeroth-order valence energy: -15.66388103 Zeroth-order total energy: -106.44650022 First-order energy: -124.17808622 Diagonal Coupling coefficients finished. Storage: 7863062 words, CPU-Time: 0.12 seconds. Energy denominators for pairs finished in 0 passes. Storage: 1006845 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 1.06072939 -0.01821882 -230.64280525 -0.01821882 -0.77913169 0.61D-01 0.16D+00 2.24 2 1 1 1.21964649 -0.85665627 -231.48124271 -0.83843745 -0.00039833 0.81D-04 0.15D-03 5.25 3 1 1 1.22332586 -0.85840446 -231.48299090 -0.00174819 -0.00035143 0.79D-06 0.28D-06 8.12 4 1 1 1.22349257 -0.85845687 -231.48304330 -0.00005240 -0.00000818 0.29D-08 0.40D-08 10.87 5 1 1 1.22349865 -0.85845871 -231.48304515 -0.00000184 -0.00000162 0.58D-10 0.21D-10 13.67 6 1 1 1.22349918 -0.85845886 -231.48304530 -0.00000015 -0.00000008 0.40D-12 0.46D-12 16.47 7 1 1 1.22349922 -0.85845887 -231.48304531 -0.00000001 -0.00000001 0.95D-14 0.38D-14 19.18 Energies without level shift correction: 7 1 1 1.22349922 -0.79140911 -231.41599554 Energy contributions for state 1.7: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00619546 0.00275312 Space S -0.15039257 0.06100159 Space P -0.63482107 0.15974451 ===================================== Analysis of CPU times by interactions ===================================== I S P I 8.2% S 16.4% 10.5% P 0.2% 56.5% 2.1% Initialization: 1.9% Other: 4.1% Total CPU: 19.2 seconds ===================================== gnormi= 1.00275312 gnorms= 0.06100159 gnormp= 0.15974451 gnorm= 1.22349922 ecorri= -0.00619546 ecorrs= -0.15039257 ecorrp= -0.63482107 ecorr= -0.85845887 Reference coefficients greater than 0.0500000 ============================================= 2222/22222222202\00 0.9460697 2222/22222222200\02 -0.1246122 2222/22222222\0/20\ 0.1120642 2222/22222222\/2\00 0.1120641 2222/22222222/0\\/\ 0.0821044 2222/222222222002\0 0.0802682 2222/222222222020\0 -0.0802678 2222/22222222/\2\00 0.0793199 2222/22222222/0\20\ -0.0793199 2222/222222222/\00\ 0.0757703 2222/22222222220\00 -0.0658575 2222/22222222022\00 -0.0600999 2222/22222222\/20\0 -0.0593684 2222/22222222\0/\/\ -0.0582618 2222/22222222002\02 -0.0545282 RESULTS FOR STATE 1.7 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00275312 -0.00619546 0.84501814 Singles 0.06100159 -0.15039257 -0.32626825 Pairs 0.15974451 -0.63482105 -1.37720875 Total 1.22349922 -0.79140908 -0.85845887 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -230.62458644 Nuclear energy 203.87981897 Kinetic energy 230.96258913 One electron energy -709.28321538 Two electron energy 273.92035110 Virial quotient -1.00225342 Correlation energy -0.85845887 !RSPT2 STATE 1.7 Energy -231.483045308534 Properties without orbital relaxation: !RSPT2 STATE 1.7 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.7|H|1.7> -231.357861616652 Correlation energy -0.89716161 !RSPT3 STATE 1.7 Energy -231.521748048748 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 3691.06 500 700 610 900 950 970 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 20.01 500 610 700 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 * 1192.37 171.30 163.66 225.86 169.88 164.27 229.47 6.73 61.06 0.01 REAL TIME * 1218.43 SEC DISK USED * 9.84 GB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -231.521748048748 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -231.52174805 -231.52174611 -231.76264286 -231.52401564 -231.52402224 -231.76308593 -230.62458644 ********************************************************************************************************************************** Molpro calculation terminated