Working directory : /state/partition1/1197327/molpro.Bdgtk0zxTw/ Global scratch directory : /state/partition1/1197327/molpro.Bdgtk0zxTw/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1197327/molpro.Bdgtk0zxTw/ id : irsamc Nodes nprocs compute-15-2.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 ***,C2N2, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and Delta(u) states memory,2000,m file,2,c2n2_cas8_avtz_delta.wfu GEOMTYP=xyz BOHR GEOMETRY={ C 0.00000000 0.00000000 1.30401924 C 0.00000000 0.00000000 -1.30401924 N 0.00000000 0.00000000 3.49784121 N 0.00000000 0.00000000 -3.49784121} BASIS=AVTZ INT {MULTI occ,5,2,2,0,4,2,2,0 closed,5,0,0,0,4,0,0,0 pspace,1.0 wf,26,1,0 wf,26,5,0 wf,26,8,0 state,2 weight,0,1 expec2,lzz canonical print,orbitals,civector} {RS3,shift=0.3 wf,26,1,0} {RS3,shift=0.3 wf,26,5,0} {RS3,shift=0.3 wf,26,8,0 state,1,2} {RS3,shift=0.3,ipea=0.25 wf,26,1,0} {RS3,shift=0.3,ipea=0.25 wf,26,5,0} {RS3,shift=0.3,ipea=0.25 wf,26,8,0 state,1,2} Commands initialized (810), CPU time= 0.01 sec, 661 directives. Default parameters read. Elapsed time= 0.16 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2021.2 linked Jun 2 2021 16:00:59 ********************************************************************************************************************************** LABEL * C2N2, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and Delta(u) stat 64 bit serial version DATE: 01-Feb-22 TIME: 22:40:26 ********************************************************************************************************************************** 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 c2n2_cas8_avtz_delta.wfu assigned. Implementation=df Size= 21.63 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 = 26.00000000 _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 = -0.49247360 _LUMO = 2.20000000 _ELUMO = 0.06202274 _ENERGY(1:3) = -184.80677590 -184.53246097 -184.53246097 _ENERGY_METHOD = MULTI _ENERGY_BASIS = aug-cc-pVTZ _ENUC = 76.59035944 _IPROC_MPP = 0.00000000 _IPROC_MPPX = 0.00000000 _ORBITAL = 2142.20000000 _STATUS = 1.00000000 _VERSION = 0.20190010D+07 _DATE = 30-Jul-19 _LASTORB = MCSCF _MACHINE = 64 bit serial version _OUTPUT = /home/boggio/CYANOGEN/molpro.xml _PGROUP = D2h _TIME = 12:25:10 _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 _LZLZ(1:3) = -0.00000000 4.00000000 4.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 11 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.13 0.01 REAL TIME * 0.43 SEC DISK USED * 33.11 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 N S aug-cc-pVTZ selected for orbital group 2 Library entry N P aug-cc-pVTZ selected for orbital group 2 Library entry N D aug-cc-pVTZ selected for orbital group 2 Library entry N F aug-cc-pVTZ selected for orbital group 2 PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Point group D2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 C 6.00 0.000000000 0.000000000 1.304019240 2 C 6.00 0.000000000 0.000000000 -1.304019240 3 N 7.00 0.000000000 0.000000000 3.497841210 4 N 7.00 0.000000000 0.000000000 -3.497841210 Bond lengths in Bohr (Angstrom) 1-2 2.608038480 1-3 2.193821970 2-4 2.193821970 ( 1.380114529) ( 1.160920591) ( 1.160920591) Bond angles 1-2-4 179.99999829 2-1-3 179.99999829 NUCLEAR CHARGE: 26 NUMBER OF PRIMITIVE AOS: 268 NUMBER OF SYMMETRY AOS: 232 NUMBER OF CONTRACTIONS: 184 ( 38Ag + 22B3u + 22B2u + 10B1g + 38B1u + 22B2g + 22B3g + 10Au ) NUMBER OF INNER CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 0B2g + 0B3g + 0Au ) NUMBER OF OUTER CORE ORBITALS: 4 ( 2Ag + 0B3u + 0B2u + 0B1g + 2B1u + 0B2g + 0B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 16 ( 4Ag + 2B3u + 2B2u + 0B1g + 4B1u + 2B2g + 2B3g + 0Au ) NUCLEAR REPULSION ENERGY 76.59035944 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 2: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 3: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 6: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 EXTRA SYMMETRY OF AOS IN SYMMETRY 7: 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 2 1 2 Eigenvalues of metric 1 0.196E-03 0.104E-02 0.134E-02 0.158E-02 0.228E-02 0.304E-02 0.124E-01 0.189E-01 2 0.164E-02 0.123E-01 0.138E-01 0.363E-01 0.609E-01 0.758E-01 0.111E+00 0.237E+00 3 0.164E-02 0.123E-01 0.138E-01 0.363E-01 0.609E-01 0.758E-01 0.111E+00 0.237E+00 4 0.385E-01 0.160E+00 0.381E+00 0.467E+00 0.552E+00 0.786E+00 0.122E+01 0.180E+01 5 0.666E-05 0.306E-04 0.201E-03 0.479E-03 0.840E-03 0.203E-02 0.395E-02 0.136E-01 6 0.615E-03 0.133E-02 0.298E-02 0.806E-02 0.177E-01 0.450E-01 0.871E-01 0.105E+00 7 0.615E-03 0.133E-02 0.298E-02 0.806E-02 0.177E-01 0.450E-01 0.871E-01 0.105E+00 8 0.154E-01 0.367E-01 0.105E+00 0.259E+00 0.441E+00 0.530E+00 0.879E+00 0.108E+01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 136.315 MB (compressed) written to integral file ( 60.8%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 18846102. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 2 SEGMENT LENGTH: 15999678 RECORD LENGTH: 524288 Memory used in sort: 16.56 MW SORT1 READ 28069120. AND WROTE 15497142. INTEGRALS IN 46 RECORDS. CPU TIME: 0.56 SEC, REAL TIME: 0.68 SEC SORT2 READ 15497142. AND WROTE 18846102. INTEGRALS IN 520 RECORDS. CPU TIME: 0.54 SEC, REAL TIME: 0.62 SEC FILE SIZES: FILE 1: 167.1 MBYTE, FILE 4: 193.0 MBYTE, TOTAL: 360.1 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 120.80 500 700 610 900 950 970 1002 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 11 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL INT RESTART CPU TIMES * 3.47 3.34 0.01 REAL TIME * 4.31 SEC DISK USED * 365.14 MB ********************************************************************************************************************************** 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: 9 ( 5 0 0 0 4 0 0 0 ) Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 ) Number of external orbitals: 167 ( 33 20 20 10 34 20 20 10 ) State symmetry 1 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=1 Number of states: 1 Number of CSFs: 468 (1252 determinants, 4900 intermediate states) State symmetry 2 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=5 Number of states: 1 Number of CSFs: 432 (1216 determinants, 4900 intermediate states) State symmetry 3 Number of active electrons: 8 Spin symmetry=Singlet Space symmetry=8 Number of states: 2 Number of CSFs: 432 (1216 determinants, 4900 intermediate states) Molecular orbitals read from record 2142.2 Type=MCSCF/NATURAL (state averaged) EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 2 1 1 2 1 2 1 1 2 1 2 1 1 1 2 2 1 1 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 2: 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 3: 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 2 1 1 2 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 5: 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 2 1 2 1 2 1 1 2 1 2 1 1 1 2 2 1 1 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 6: 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 EXTRA SYMMETRY OF MOS IN SYMMETRY 7: 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 2 1 1 1 Wavefunction dump at record 2142.2 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: 0.00000 0.33333 Number of orbital rotations: 461 ( 0 closed/active, 301 closed/virtual, 0 active/active, 160 active/virtual ) Total number of variables: 5361 Second-order MCSCF: L-BFGS accelerated ITER MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 8 66 0 -184.62389928 -184.62389928 -0.00000000 0.00005192 0.00000001 0.00000004 0.40E-08 0.33 CONVERGENCE REACHED! Final gradient: 0.00000002 ( 0.25E-07) Final energy: -184.62389928 Molecular orbital coefficients: Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 0.00000 3 1 s 0.99879 2.1 2.00000 0.00000 1 1 s 1.00043 3.1 2.00000 0.00000 1 2 s 0.67245 1 1 pz 0.25601 3 2 s 0.69012 3 1 pz -0.28819 4.1 2.00000 0.00000 1 2 s -0.62731 1 1 pz 0.71994 3 2 s 0.39231 5.1 2.00000 0.00000 1 1 pz -0.49175 3 2 s 0.49095 3 1 pz 0.77262 1.2 1.00000 0.00000 1 1 px 0.69928 3 1 px 0.55036 2.2 1.00000 0.00000 1 1 px -0.59472 3 1 px 0.83431 1.3 1.00000 0.00000 1 1 py 0.69928 3 1 py 0.55036 2.3 1.00000 0.00000 1 1 py -0.59472 3 1 py 0.83431 1.5 2.00000 0.00000 3 1 s 0.99955 2.5 2.00000 0.00000 1 1 s 0.99907 3.5 2.00000 0.00000 1 2 s 0.52954 1 1 pz 0.41490 1 3 pz -0.31285 3 2 s 0.76688 3 1 pz -0.30364 4.5 2.00000 0.00000 1 2 s -0.43102 1 1 pz -0.27962 3 2 s 0.54874 3 1 pz 0.73580 1.6 1.00000 0.00000 1 1 px 0.54487 3 1 px 0.74736 2.6 1.00000 0.00000 1 1 px 1.14971 3 1 px -0.90746 1.7 1.00000 0.00000 1 1 py 0.54487 3 1 py 0.74736 2.7 1.00000 0.00000 1 1 py 1.14971 3 1 py -0.90746 CI Coefficients of symmetry 1 ============================= 20 20 20 20 0.92963110 22 20 00 20 -0.11452846 20 22 20 00 -0.11452846 2a 2b b0 a0 -0.07502949 2b 2a a0 b0 -0.07502949 20 02 20 20 -0.07056088 02 20 20 20 -0.07056088 ab 20 ba 20 -0.06755600 20 ab 20 ba -0.06755600 20 ba 20 ab -0.06755600 ba 20 ab 20 -0.06755600 20 aa 20 bb 0.05111547 20 bb 20 aa 0.05111547 aa 20 bb 20 0.05111547 bb 20 aa 20 0.05111547 Energy: -184.80677590 CI Coefficients of symmetry 5 ============================= 2b 20 a0 20 -0.46816058 2a 20 b0 20 0.46816058 20 2a 20 b0 -0.46816058 20 2b 20 a0 0.46816058 20 b0 20 2a -0.07693224 20 a0 20 2b 0.07693224 b0 20 2a 20 0.07693224 a0 20 2b 20 -0.07693224 20 b2 20 a0 -0.06782196 20 a2 20 b0 0.06782196 b2 20 a0 20 0.06782196 a2 20 b0 20 -0.06782196 Energy: -184.53246097 CI Coefficients of symmetry 8 ============================= 20 2b a0 20 0.46548349 -0.46816058 20 2a b0 20 -0.46548349 0.46816058 2a 20 20 b0 0.46548349 0.46816058 2b 20 20 a0 -0.46548349 -0.46816058 20 b0 2a 20 0.08737287 0.07693224 20 a0 2b 20 -0.08737287 -0.07693224 b0 20 20 2a -0.08737287 0.07693224 a0 20 20 2b 0.08737287 -0.07693224 aa 2b b0 20 0.04743278 -0.05803184 bb 2a a0 20 0.04743278 -0.05803184 2b aa 20 b0 -0.04743278 -0.05803184 2a bb 20 a0 -0.04743278 -0.05803184 22 b0 a0 20 0.05395438 0.05080088 22 a0 b0 20 -0.05395438 -0.05080088 b0 22 20 a0 -0.05395438 0.05080088 a0 22 20 b0 0.05395438 -0.05080088 Energy: -184.55049816 -184.53246097 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -184.806775900482 Nuclear energy 76.59035944 Kinetic energy 184.51278454 One electron energy -400.62098386 Two electron energy 139.22384852 Virial ratio 2.00159334 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.5 ===================== !MCSCF STATE 1.5 Energy -184.532460968257 Nuclear energy 76.59035944 Kinetic energy 184.84369789 One electron energy -400.38951863 Two electron energy 139.26669823 Virial ratio 1.99831622 !MCSCF STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.8 ===================== !MCSCF STATE 1.8 Energy -184.550498164040 Nuclear energy 76.59035944 Kinetic energy 184.85246891 One electron energy -400.39597830 Two electron energy 139.25512070 Virial ratio 1.99836642 !MCSCF STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 2.8 ===================== !MCSCF STATE 2.8 Energy -184.532460968258 Nuclear energy 76.59035944 Kinetic energy 184.84369789 One electron energy -400.38951863 Two electron energy 139.26669823 Virial ratio 1.99831622 !MCSCF STATE 2.8 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 2142.2 (density set 1) No non-zero expectation values Expectation values for two-electron operators: !MCSCF expec <1.1|LZLZ|1.1> -0.000000000000 !MCSCF expec <1.5|LZLZ|1.5> 4.000000000000 !MCSCF expec <1.8|LZLZ|1.8> -0.000000000000 !MCSCF expec <2.8|LZLZ|2.8> 4.000000000000 PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.62945 3 1 s 0.99879 2.1 2.00000 -11.34054 1 1 s 1.00043 3.1 2.00000 -1.29450 1 2 s 0.67245 1 1 pz 0.25601 3 2 s 0.69012 3 1 pz -0.28819 4.1 2.00000 -0.95990 1 2 s -0.62731 1 1 pz 0.71994 3 2 s 0.39231 5.1 2.00000 -0.61503 1 1 pz -0.49175 3 2 s 0.49095 3 1 pz 0.77262 1.2 1.93547 -0.57273 1 1 px 0.69880 3 1 px 0.55103 2.2 0.38904 0.02123 1 1 px -0.59529 3 1 px 0.83386 1.3 1.93547 -0.57273 1 1 py 0.69880 3 1 py 0.55103 2.3 0.38904 0.02123 1 1 py -0.59529 3 1 py 0.83386 1.5 2.00000 -15.62945 3 1 s 0.99955 2.5 2.00000 -11.33932 1 1 s 0.99907 3.5 2.00000 -1.27044 1 2 s 0.52954 1 1 pz 0.41490 1 3 pz -0.31285 3 2 s 0.76688 3 1 pz -0.30364 4.5 2.00000 -0.63200 1 2 s -0.43102 1 1 pz -0.27962 3 2 s 0.54874 3 1 pz 0.73580 1.6 1.62933 -0.43999 1 1 px 0.55235 3 1 px 0.74142 2.6 0.04616 0.38797 1 1 px 1.14614 3 1 px -0.91231 1.7 1.62933 -0.43999 1 1 py 0.55235 3 1 py 0.74142 2.7 0.04616 0.38797 1 1 py 1.14614 3 1 py -0.91231 Canonical orbital dump (state averaged) at molpro section 2142.2 (Orbital set 2) Reoptimze the CI vectors with pseudo canonical orbitals CI Coefficients of symmetry 1 ============================= 20 20 20 20 0.93017274 22 20 00 20 -0.11457061 20 22 20 00 -0.11457061 2a 2b b0 a0 -0.07507710 2b 2a a0 b0 -0.07507710 20 02 20 20 -0.07062713 02 20 20 20 -0.07062713 20 ab 20 ba -0.06752765 ab 20 ba 20 -0.06752765 20 ba 20 ab -0.06752765 ba 20 ab 20 -0.06752765 20 aa 20 bb 0.05113776 20 bb 20 aa 0.05113776 aa 20 bb 20 0.05113776 bb 20 aa 20 0.05113776 Energy: -184.80677590 CI Coefficients of symmetry 5 ============================= 2b 20 a0 20 -0.46797587 2a 20 b0 20 0.46797587 20 2a 20 b0 -0.46797587 20 2b 20 a0 0.46797587 20 b0 20 2a -0.07715931 20 a0 20 2b 0.07715931 b0 20 2a 20 0.07715931 a0 20 2b 20 -0.07715931 20 b2 20 a0 -0.06754232 20 a2 20 b0 0.06754232 b2 20 a0 20 0.06754232 a2 20 b0 20 -0.06754232 Energy: -184.53246097 CI Coefficients of symmetry 8 ============================= 20 2b a0 20 0.46524497 -0.46797587 2a 20 20 b0 0.46524497 0.46797587 2b 20 20 a0 -0.46524497 -0.46797587 20 2a b0 20 -0.46524497 0.46797587 b0 20 20 2a -0.08760266 0.07715931 a0 20 20 2b 0.08760266 -0.07715931 20 b0 2a 20 0.08760266 0.07715931 20 a0 2b 20 -0.08760266 -0.07715931 aa 2b b0 20 0.04733349 -0.05788014 bb 2a a0 20 0.04733349 -0.05788014 2b aa 20 b0 -0.04733349 -0.05788014 2a bb 20 a0 -0.04733349 -0.05788014 b0 22 20 a0 -0.05381924 0.05067996 22 b0 a0 20 0.05381924 0.05067996 22 a0 b0 20 -0.05381924 -0.05067996 a0 22 20 b0 0.05381924 -0.05067996 Energy: -184.55049816 -184.53246097 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 128.90 500 700 610 900 950 970 1002 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 1700(1) OPER 2 11 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL MULTI INT RESTART CPU TIMES * 4.05 0.58 3.34 0.01 REAL TIME * 4.95 SEC DISK USED * 365.14 MB ********************************************************************************************************************************** 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: 26 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 291 conf 468 CSFs N elec internal: 17947 conf 46284 CSFs N-1 el internal: 21311 conf 93252 CSFs N-2 el internal: 10069 conf 65908 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 ) Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 ) Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 ) Number of external orbitals: 167 ( 33 20 20 10 34 20 20 10 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Integral transformation finished. Total CPU: 0.11 sec, npass= 1 Memory used: 0.50 MW Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -184.80677590 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.10D-01 Number of N-2 electron functions: 169 Number of N-1 electron functions: 93252 Number of internal configurations: 8748 Number of singly external configurations: 1902220 Number of doubly external configurations: 302594 Total number of contracted configurations: 2213562 Total number of uncontracted configurations: 125836024 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.15D-01 FXMAX= 0.82D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 76.59035944 Core energy: -194.50258132 Zeroth-order valence energy: -13.56658578 Zeroth-order total energy: -131.47880766 First-order energy: -53.32796824 Diagonal Coupling coefficients finished. Storage: 3891773 words, CPU-Time: 0.11 seconds. Energy denominators for pairs finished in 0 passes. Storage: 697091 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 1.05063204 -0.01518961 -184.82196551 -0.01518961 -0.46931090 0.51D-01 0.68D-01 0.92 2 1 1 1.12160877 -0.51059936 -185.31737526 -0.49540974 0.00102454 0.77D-04 0.11D-03 1.67 3 1 1 1.12126354 -0.51111827 -185.31789417 -0.00051892 -0.00043654 0.88D-06 0.25D-06 2.41 4 1 1 1.12132080 -0.51113847 -185.31791437 -0.00002020 0.00000492 0.32D-08 0.40D-08 3.16 5 1 1 1.12132116 -0.51113861 -185.31791452 -0.00000014 -0.00000214 0.50D-10 0.19D-10 3.91 6 1 1 1.12132150 -0.51113870 -185.31791460 -0.00000009 0.00000003 0.33D-12 0.28D-12 4.66 Energies without level shift correction: 6 1 1 1.12132150 -0.47474225 -185.28151815 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00806657 0.00381429 Space S -0.14802905 0.05003323 Space P -0.31864663 0.06747398 ===================================== Analysis of CPU times by interactions ===================================== I S P I 9.2% S 25.5% 20.0% P 0.6% 31.3% 1.1% Initialization: 7.3% Other: 4.9% Total CPU: 4.7 seconds ===================================== gnormi= 1.00381429 gnorms= 0.05003323 gnormp= 0.06747398 gnorm= 1.12132150 ecorri= -0.00806657 ecorrs= -0.14802905 ecorrp= -0.31864663 ecorr= -0.51113870 Reference coefficients greater than 0.0500000 ============================================= 2222020222020 0.9301728 2222220220020 -0.1145700 2222022222000 -0.1145700 2222/2\22/0\0 0.1002772 222//2022\\20 0.0885737 22220//2220\\ 0.0885737 2222/2/22\0\0 0.0863894 222/\2022/\20 0.0839171 22220/\2220/\ 0.0839170 222/\/\222020 -0.0773481 22220/\22/\20 0.0748380 222/\202220/\ 0.0748380 2222002222020 -0.0706277 2220220222020 -0.0706277 222202022/\/\ -0.0540968 2222//022\02\ -0.0531801 222/02/222\\0 -0.0531801 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 0.00381429 -0.00806657 0.49376868 Singles 0.05003323 -0.14802904 -0.31875560 Pairs 0.06747398 -0.31864662 -0.68615178 Total 1.12132150 -0.47474223 -0.51113870 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -184.80677590 Nuclear energy 76.59035944 Kinetic energy 184.93772875 One electron energy -400.43468391 Two electron energy 138.52640987 Virial quotient -1.00205575 Correlation energy -0.51113870 !RSPT2 STATE 1.1 Energy -185.317914603250 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> -185.279343427671 Correlation energy -0.52990012 !RSPT3 STATE 1.1 Energy -185.336676023465 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 128.90 500 700 610 900 950 970 1002 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 1700(1) OPER 2 11 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 MULTI INT RESTART CPU TIMES * 35.66 31.61 0.58 3.34 0.01 REAL TIME * 36.99 SEC DISK USED * 365.14 MB ********************************************************************************************************************************** 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: 5 Singlet Number of electrons: 26 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 272 conf 432 CSFs N elec internal: 17947 conf 46284 CSFs N-1 el internal: 20941 conf 93202 CSFs N-2 el internal: 9664 conf 65408 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 ) Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 ) Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 ) Number of external orbitals: 167 ( 33 20 20 10 34 20 20 10 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 14 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -184.53246097 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.24D-01 Number of N-2 electron functions: 169 Number of N-1 electron functions: 93202 Number of internal configurations: 8592 Number of singly external configurations: 1901104 Number of doubly external configurations: 302594 Total number of contracted configurations: 2212290 Total number of uncontracted configurations: 124797904 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.73D-02 FXMAX= 0.41D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 76.59035944 Core energy: -194.50258132 Zeroth-order valence energy: -12.96409639 Zeroth-order total energy: -130.87631827 First-order energy: -53.65614269 Diagonal Coupling coefficients finished. Storage: 3857314 words, CPU-Time: 0.12 seconds. Energy denominators for pairs finished in 0 passes. Storage: 695306 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 1.06527217 -0.01958165 -184.55204262 -0.01958165 -0.50104932 0.65D-01 0.73D-01 0.76 2 1 1 1.14217538 -0.55146089 -185.08392186 -0.53187924 0.00118059 0.12D-03 0.15D-03 1.51 3 1 1 1.14192944 -0.55213974 -185.08460071 -0.00067885 -0.00050374 0.17D-05 0.40D-06 2.25 4 1 1 1.14200785 -0.55216756 -185.08462853 -0.00002783 0.00000863 0.67D-08 0.12D-07 2.99 5 1 1 1.14200782 -0.55216760 -185.08462857 -0.00000004 -0.00000323 0.27D-09 0.49D-10 3.73 Energies without level shift correction: 5 1 1 1.14200782 -0.50956526 -185.04202622 Energy contributions for state 1.5: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01123124 0.00593605 Space S -0.16712361 0.06431770 Space P -0.33121041 0.07175407 ===================================== Analysis of CPU times by interactions ===================================== I S P I 10.7% S 26.0% 21.2% P 0.5% 29.8% 0.3% Initialization: 5.6% Other: 5.9% Total CPU: 3.7 seconds ===================================== gnormi= 1.00593605 gnorms= 0.06431770 gnormp= 0.07175407 gnorm= 1.14200782 ecorri= -0.01123124 ecorrs= -0.16712361 ecorrp= -0.33121041 ecorr= -0.55216760 Reference coefficients greater than 0.0500000 ============================================= 2222/2022\020 -0.6618178 222202/2220\0 0.6618178 222/020222\20 0.1091198 22220/022202\ -0.1091197 222/22022\020 0.0955193 22220/22220\0 -0.0955190 222/\2/2220\0 -0.0773312 2222//\22\020 0.0710454 222/\/22220\0 0.0651681 2222/0222\020 0.0596927 222022/2220\0 -0.0596924 2222/2022\0/\ 0.0563070 222/\2/22/\\0 0.0537081 2222//\22\0/\ -0.0535733 222202/22/\\0 -0.0525749 RESULTS FOR STATE 1.5 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00593605 -0.01123121 0.52782726 Singles 0.06431770 -0.16712365 -0.36219209 Pairs 0.07175407 -0.33121048 -0.71780277 Total 1.14200782 -0.50956534 -0.55216760 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -184.53246097 Nuclear energy 76.59035944 Kinetic energy 185.13140289 One electron energy -400.01201394 Two electron energy 138.33702594 Virial quotient -0.99974735 Correlation energy -0.55216760 !RSPT2 STATE 1.5 Energy -185.084628570386 Properties without orbital relaxation: !RSPT2 STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.5|H|1.5> -185.021792306818 Correlation energy -0.55882052 !RSPT3 STATE 1.5 Energy -185.091281491108 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 128.90 500 700 610 900 950 970 1002 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 1700(1) OPER 2 11 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 MULTI INT RESTART CPU TIMES * 65.75 30.08 31.61 0.58 3.34 0.01 REAL TIME * 67.46 SEC DISK USED * 365.14 MB ********************************************************************************************************************************** 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: 8 Singlet Number of electrons: 26 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 272 conf 432 CSFs N elec internal: 17947 conf 46284 CSFs N-1 el internal: 20941 conf 93202 CSFs N-2 el internal: 9664 conf 65408 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 ) Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 ) Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 ) Number of external orbitals: 167 ( 33 20 20 10 34 20 20 10 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 10 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -184.53246097 1 -184.55049816 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.24D-01 Number of N-2 electron functions: 169 Number of N-1 electron functions: 93202 Number of internal configurations: 8592 Number of singly external configurations: 1898980 Number of doubly external configurations: 302594 Total number of contracted configurations: 2210166 Total number of uncontracted configurations: 124795780 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.73D-02 FXMAX= 0.41D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 76.59035944 Core energy: -194.50258132 Zeroth-order valence energy: -12.96409599 Zeroth-order total energy: -130.87631787 First-order energy: -53.65614310 Diagonal Coupling coefficients finished. Storage: 3856906 words, CPU-Time: 0.12 seconds. Energy denominators for pairs finished in 0 passes. Storage: 695306 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 1.06527216 -0.01958165 -184.55204262 -0.01958165 -0.50104928 0.65D-01 0.73D-01 1.36 2 1 2 1.14217537 -0.55146086 -185.08392182 -0.53187921 0.00118059 0.12D-03 0.15D-03 2.12 3 1 2 1.14192940 -0.55213967 -185.08460064 -0.00067881 -0.00050374 0.17D-05 0.40D-06 2.86 4 1 2 1.14200781 -0.55216749 -185.08462846 -0.00002783 0.00000863 0.67D-08 0.12D-07 3.61 5 1 2 1.14200778 -0.55216753 -185.08462850 -0.00000004 -0.00000323 0.27D-09 0.49D-10 4.35 Energies without level shift correction: 5 1 2 1.14200778 -0.50956520 -185.04202617 Energy contributions for state 1.8: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01123122 0.00593602 Space S -0.16712357 0.06431768 Space P -0.33121041 0.07175408 ===================================== Analysis of CPU times by interactions ===================================== I S P I 23.2% S 22.5% 17.9% P 0.5% 26.2% 0.5% Initialization: 4.8% Other: 4.4% Total CPU: 4.4 seconds ===================================== gnormi= 1.00593602 gnorms= 0.06431768 gnormp= 0.07175408 gnorm= 1.14200778 ecorri= -0.01123122 ecorrs= -0.16712357 ecorrp= -0.33121041 ecorr= -0.55216753 Reference coefficients greater than 0.0500000 ============================================= 222202/22\020 0.6618179 2222/202220\0 0.6618178 222/02022202\ -0.1091204 22220/0222\20 -0.1091198 222//2\22\020 -0.1002486 2222/\/2220\0 0.0941928 222/0222220\0 -0.0716742 22222/022\020 -0.0716730 2222/022220\0 -0.0683144 222022/22\020 -0.0683138 222/\/222\020 0.0590720 2222/2022\/\0 0.0557794 222202/22/0\\ -0.0516595 222/\2/22\0/\ 0.0505260 2222/\/22200\ -0.0501291 RESULTS FOR STATE 2.8 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00593602 -0.01123119 0.52782723 Singles 0.06431768 -0.16712360 -0.36219199 Pairs 0.07175408 -0.33121048 -0.71780277 Total 1.14200778 -0.50956528 -0.55216753 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -184.53246097 Nuclear energy 76.59035944 Kinetic energy 185.13140640 One electron energy -400.01201786 Two electron energy 138.33702992 Virial quotient -0.99974733 Correlation energy -0.55216753 !RSPT2 STATE 2.8 Energy -185.084628501632 Properties without orbital relaxation: !RSPT2 STATE 2.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.8|H|2.8> -185.021794688417 Correlation energy -0.55882322 !RSPT3 STATE 2.8 Energy -185.091284190365 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 128.90 500 700 610 900 950 970 1002 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 1700(1) OPER 2 11 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 96.40 30.66 30.08 31.61 0.58 3.34 0.01 REAL TIME * 98.49 SEC DISK USED * 365.14 MB ********************************************************************************************************************************** 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: 26 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 291 conf 468 CSFs N elec internal: 17947 conf 46284 CSFs N-1 el internal: 21311 conf 93252 CSFs N-2 el internal: 10069 conf 65908 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 8 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 ) Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 ) Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 ) Number of external orbitals: 167 ( 33 20 20 10 34 20 20 10 ) Molecular orbitals read from record 2142.2 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 -184.80677590 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.10D-01 Number of N-2 electron functions: 169 Number of N-1 electron functions: 93252 Number of internal configurations: 8748 Number of singly external configurations: 1902220 Number of doubly external configurations: 302594 Total number of contracted configurations: 2213562 Total number of uncontracted configurations: 125836024 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.15D-01 FXMAX= 0.82D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 76.59035944 Core energy: -194.50258132 Zeroth-order valence energy: -9.20400884 Zeroth-order total energy: -127.11623072 First-order energy: -57.69054518 Diagonal Coupling coefficients finished. Storage: 3891773 words, CPU-Time: 0.12 seconds. Energy denominators for pairs finished in 0 passes. Storage: 697091 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 1.04830354 -0.01449106 -184.82126696 -0.01449106 -0.46565905 0.48D-01 0.67D-01 0.79 2 1 1 1.11833723 -0.50581324 -185.31258914 -0.49132218 0.00100892 0.68D-04 0.11D-03 1.54 3 1 1 1.11798296 -0.50630130 -185.31307720 -0.00048805 -0.00041875 0.78D-06 0.22D-06 2.30 4 1 1 1.11803640 -0.50632014 -185.31309604 -0.00001884 0.00000466 0.26D-08 0.35D-08 3.04 5 1 1 1.11803667 -0.50632025 -185.31309615 -0.00000011 -0.00000200 0.41D-10 0.16D-10 3.79 6 1 1 1.11803697 -0.50632033 -185.31309623 -0.00000008 0.00000002 0.25D-12 0.23D-12 4.53 Energies without level shift correction: 6 1 1 1.11803697 -0.47090923 -185.27768514 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00783763 0.00356250 Space S -0.14556984 0.04771885 Space P -0.31750177 0.06675562 ===================================== Analysis of CPU times by interactions ===================================== I S P I 9.5% S 26.7% 21.0% P 0.4% 32.7% 0.2% Initialization: 4.6% Other: 4.9% Total CPU: 4.5 seconds ===================================== gnormi= 1.00356250 gnorms= 0.04771885 gnormp= 0.06675562 gnorm= 1.11803697 ecorri= -0.00783763 ecorrs= -0.14556984 ecorrp= -0.31750177 ecorr= -0.50632033 Reference coefficients greater than 0.0500000 ============================================= 2222020222020 0.9301728 2222220220020 -0.1145700 2222022222000 -0.1145700 2222/2\22/0\0 0.1002772 222//2022\\20 0.0885737 22220//2220\\ 0.0885737 2222/2/22\0\0 0.0863894 222/\2022/\20 0.0839171 22220/\2220/\ 0.0839170 222/\/\222020 -0.0773481 22220/\22/\20 0.0748380 222/\202220/\ 0.0748380 2222002222020 -0.0706277 2220220222020 -0.0706277 222202022/\/\ -0.0540968 2222//022\02\ -0.0531801 222/02/222\\0 -0.0531801 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 0.00356250 -0.00783763 0.48946631 Singles 0.04771885 -0.14556983 -0.31303258 Pairs 0.06675562 -0.31750176 -0.68275406 Total 1.11803697 -0.47090921 -0.50632033 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -184.80677590 Nuclear energy 76.59035944 Kinetic energy 184.92124054 One electron energy -400.42031500 Two electron energy 138.51685933 Virial quotient -1.00211904 Correlation energy -0.50632033 !RSPT2 STATE 1.1 Energy -185.313096226535 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> -185.280865662877 Correlation energy -0.53004988 !RSPT3 STATE 1.1 Energy -185.336825779302 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 128.90 500 700 610 900 950 970 1002 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 1700(1) OPER 2 11 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 127.76 31.36 30.66 30.08 31.61 0.58 3.34 0.01 REAL TIME * 130.24 SEC DISK USED * 365.14 MB ********************************************************************************************************************************** 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: 5 Singlet Number of electrons: 26 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 272 conf 432 CSFs N elec internal: 17947 conf 46284 CSFs N-1 el internal: 20941 conf 93202 CSFs N-2 el internal: 9664 conf 65408 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 ) Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 ) Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 ) Number of external orbitals: 167 ( 33 20 20 10 34 20 20 10 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 14 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -184.53246097 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.24D-01 Number of N-2 electron functions: 169 Number of N-1 electron functions: 93202 Number of internal configurations: 8592 Number of singly external configurations: 1901104 Number of doubly external configurations: 302594 Total number of contracted configurations: 2212290 Total number of uncontracted configurations: 124797904 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.73D-02 FXMAX= 0.41D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 76.59035944 Core energy: -194.50258132 Zeroth-order valence energy: -8.90641908 Zeroth-order total energy: -126.81864096 First-order energy: -57.71382000 Diagonal Coupling coefficients finished. Storage: 3857314 words, CPU-Time: 0.11 seconds. Energy denominators for pairs finished in 0 passes. Storage: 695306 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 1.05574283 -0.01672285 -184.54918382 -0.01672285 -0.48796521 0.56D-01 0.70D-01 0.75 2 1 1 1.12941144 -0.53398529 -185.06644626 -0.51726244 0.00108027 0.86D-04 0.12D-03 1.50 3 1 1 1.12914402 -0.53455001 -185.06701098 -0.00056472 -0.00043277 0.10D-05 0.27D-06 2.24 4 1 1 1.12920836 -0.53457251 -185.06703348 -0.00002250 0.00000628 0.33D-08 0.57D-08 2.98 5 1 1 1.12920832 -0.53457253 -185.06703350 -0.00000002 -0.00000236 0.82D-10 0.21D-10 3.72 Energies without level shift correction: 5 1 1 1.12920832 -0.49581004 -185.02827101 Energy contributions for state 1.5: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01031490 0.00485011 Space S -0.15830950 0.05501116 Space P -0.32718564 0.06934705 ===================================== Analysis of CPU times by interactions ===================================== I S P I 10.5% S 26.1% 20.4% P 0.5% 31.2% 0.5% Initialization: 5.6% Other: 5.1% Total CPU: 3.7 seconds ===================================== gnormi= 1.00485011 gnorms= 0.05501116 gnormp= 0.06934705 gnorm= 1.12920832 ecorri= -0.01031490 ecorrs= -0.15830950 ecorrp= -0.32718564 ecorr= -0.53457253 Reference coefficients greater than 0.0500000 ============================================= 2222/2022\020 -0.6618178 222202/2220\0 0.6618178 222/020222\20 0.1091198 22220/022202\ -0.1091197 222/22022\020 0.0955193 22220/22220\0 -0.0955190 222/\2/2220\0 -0.0773312 2222//\22\020 0.0710454 222/\/22220\0 0.0651681 2222/0222\020 0.0596927 222022/2220\0 -0.0596924 2222/2022\0/\ 0.0563070 222/\2/22/\\0 0.0537081 2222//\22\0/\ -0.0535733 222202/22/\\0 -0.0525749 RESULTS FOR STATE 1.5 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00485011 -0.01031488 0.51232995 Singles 0.05501116 -0.15830952 -0.34137233 Pairs 0.06934705 -0.32718567 -0.70553015 Total 1.12920832 -0.49581007 -0.53457253 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -184.53246097 Nuclear energy 76.59035944 Kinetic energy 185.14317983 One electron energy -400.06205997 Two electron energy 138.40466703 Virial quotient -0.99958872 Correlation energy -0.53457253 !RSPT2 STATE 1.5 Energy -185.067033500521 Properties without orbital relaxation: !RSPT2 STATE 1.5 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.5|H|1.5> -185.024977421658 Correlation energy -0.55615388 !RSPT3 STATE 1.5 Energy -185.088614843668 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 128.90 500 700 610 900 950 970 1002 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 1700(1) OPER 2 11 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 157.72 29.96 31.36 30.66 30.08 31.61 0.58 3.34 0.01 REAL TIME * 160.57 SEC DISK USED * 365.14 MB ********************************************************************************************************************************** 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: 8 Singlet Number of electrons: 26 Maximum number of shells: 7 Maximum number of spin couplings: 132 Reference space: 272 conf 432 CSFs N elec internal: 17947 conf 46284 CSFs N-1 el internal: 20941 conf 93202 CSFs N-2 el internal: 9664 conf 65408 CSFs Number of electrons in valence space: 18 Maximum number of open shell orbitals in reference space: 6 Maximum number of open shell orbitals in internal spaces: 12 Number of core orbitals: 4 ( 2 0 0 0 2 0 0 0 ) Number of closed-shell orbitals: 5 ( 3 0 0 0 2 0 0 0 ) Number of active orbitals: 8 ( 0 2 2 0 0 2 2 0 ) Number of external orbitals: 167 ( 33 20 20 10 34 20 20 10 ) Molecular orbitals read from record 2142.2 Type=MCSCF/CANONICAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 10 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 2 -184.53246097 1 -184.55049816 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.24D-01 Number of N-2 electron functions: 169 Number of N-1 electron functions: 93202 Number of internal configurations: 8592 Number of singly external configurations: 1898980 Number of doubly external configurations: 302594 Total number of contracted configurations: 2210166 Total number of uncontracted configurations: 124795780 Weight factors for SA-density in H0: 1.000000 FIMAX= 0.73D-02 FXMAX= 0.41D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 76.59035944 Core energy: -194.50258132 Zeroth-order valence energy: -8.90641871 Zeroth-order total energy: -126.81864059 First-order energy: -57.71382037 Diagonal Coupling coefficients finished. Storage: 3856906 words, CPU-Time: 0.11 seconds. Energy denominators for pairs finished in 0 passes. Storage: 695306 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 1.05574282 -0.01672285 -184.54918381 -0.01672285 -0.48796517 0.56D-01 0.70D-01 1.36 2 1 2 1.12941142 -0.53398525 -185.06644622 -0.51726241 0.00108027 0.86D-04 0.12D-03 2.10 3 1 2 1.12914398 -0.53454995 -185.06701092 -0.00056470 -0.00043276 0.10D-05 0.27D-06 2.84 4 1 2 1.12920832 -0.53457245 -185.06703342 -0.00002250 0.00000628 0.33D-08 0.57D-08 3.59 5 1 2 1.12920828 -0.53457247 -185.06703344 -0.00000002 -0.00000235 0.82D-10 0.21D-10 4.33 Energies without level shift correction: 5 1 2 1.12920828 -0.49580999 -185.02827095 Energy contributions for state 1.8: =================================== Energy contr. SQ.Norm of FOWF Space I -0.01031489 0.00485008 Space S -0.15830946 0.05501114 Space P -0.32718564 0.06934705 ===================================== Analysis of CPU times by interactions ===================================== I S P I 23.1% S 22.9% 18.2% P 0.7% 25.9% 0.7% Initialization: 4.6% Other: 3.9% Total CPU: 4.3 seconds ===================================== gnormi= 1.00485008 gnorms= 0.05501114 gnormp= 0.06934705 gnorm= 1.12920828 ecorri= -0.01031489 ecorrs= -0.15830946 ecorrp= -0.32718564 ecorr= -0.53457247 Reference coefficients greater than 0.0500000 ============================================= 222202/22\020 0.6618179 2222/202220\0 0.6618178 222/02022202\ -0.1091204 22220/0222\20 -0.1091198 222//2\22\020 -0.1002486 2222/\/2220\0 0.0941928 222/0222220\0 -0.0716742 22222/022\020 -0.0716730 2222/022220\0 -0.0683144 222022/22\020 -0.0683138 222/\/222\020 0.0590720 2222/2022\/\0 0.0557794 222202/22/0\\ -0.0516595 222/\2/22\0/\ 0.0505260 2222/\/22200\ -0.0501291 RESULTS FOR STATE 2.8 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00485008 -0.01031487 0.51232991 Singles 0.05501114 -0.15830947 -0.34137223 Pairs 0.06934705 -0.32718568 -0.70553015 Total 1.12920828 -0.49581002 -0.53457247 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -184.53246097 Nuclear energy 76.59035944 Kinetic energy 185.14318303 One electron energy -400.06206356 Two electron energy 138.40467068 Virial quotient -0.99958870 Correlation energy -0.53457247 !RSPT2 STATE 2.8 Energy -185.067033437637 Properties without orbital relaxation: !RSPT2 STATE 2.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <2.8|H|2.8> -185.024979382949 Correlation energy -0.55615607 !RSPT3 STATE 2.8 Energy -185.088617039328 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 128.90 500 700 610 900 950 970 1002 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 1700(1) OPER 2 11 21.63 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RS3 RS3 RS3 RS3 RS3 RS3 MULTI INT RESTART CPU TIMES * 188.34 30.62 29.96 31.36 30.66 30.08 31.61 0.58 3.34 0.01 REAL TIME * 191.56 SEC DISK USED * 365.14 MB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -185.088617039328 RS3 RS3 RS3 RS3 RS3 RS3 MULTI -185.08861704 -185.08861484 -185.33682578 -185.09128419 -185.09128149 -185.33667602 -184.53246097 ********************************************************************************************************************************** Molpro calculation terminated