Working directory : /state/partition1/1197326/molpro.X11VxkjOsJ/ Global scratch directory : /state/partition1/1197326/molpro.X11VxkjOsJ/ Wavefunction directory : /home/boggio/wfu/ Main file repository : /state/partition1/1197326/molpro.X11VxkjOsJ/ 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= 0.01 sec ***,C2N2, CASPT3(8,8)/aug-cc-pVTZ calculation between S0 and Sigma(-)(u) states memory,2000,m file,2,c2n2_cas8_avtz_stv2.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,26,8,0 expec2,lzz canonical print,orbitals,civector} {RS3,shift=0.3 wf,26,1,0} {RS3,shift=0.3 wf,26,8,0} {RS3,shift=0.3,ipea=0.25 wf,26,1,0} {RS3,shift=0.3,ipea=0.25 wf,26,8,0} Commands initialized (810), CPU time= 0.00 sec, 661 directives. Default parameters read. Elapsed time= 0.12 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 Sigma(-)(u) s 64 bit serial version DATE: 01-Feb-22 TIME: 22:36:04 ********************************************************************************************************************************** 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_stv2.wfu assigned. Implementation=df Size= 21.62 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) = 0.00000000 _DMY(2) = 0.00000000 _DMZ(2) = 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(1:2) = -184.81071610 -184.54829713 _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 = 12:06:41 _LIBMOL = /home/thierry/PROGRAMS/Molpro2018/Molpro_release/lib/ _DMX_CC(1:2) = -0.00000000 -0.00000000 _DMY_CC(1:2) = -0.00000000 -0.00000000 _DMZ_CC(1:2) = -0.00000000 -0.00000000 _DMX_NUC(1:2) = 0.00000000 0.00000000 _DMY_NUC(1:2) = 0.00000000 0.00000000 _DMZ_NUC(1:2) = 0.00000000 0.00000000 _TRDMX = -0.00000000 _TRDMY = -0.00000000 _TRDMZ = -0.00000000 _LZLZ(1:2) = 0.00000000 -0.00000000 Geometry written to block 1 of record 700 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 2 11 21.62 500 610 700 1000 520 2100 2140 1001 2141 1002 VAR BASINP GEOM BASIS MCVARS RHF MCSCF BASIS MCSCF BASIS 2142 MCSCF PROGRAMS * TOTAL RESTART CPU TIMES * 0.12 0.01 REAL TIME * 0.40 SEC DISK USED * 33.10 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: 0.67 SEC SORT2 READ 15497142. AND WROTE 18846102. INTEGRALS IN 520 RECORDS. CPU TIME: 0.54 SEC, REAL TIME: 0.61 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 21.62 500 610 700 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 3.35 0.01 REAL TIME * 4.27 SEC DISK USED * 365.13 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=8 Number of states: 1 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: 0.50000 Weight factors for state symmetry 2: 0.50000 Number of orbital rotations: 461 ( 0 closed/active, 301 closed/virtual, 0 active/active, 160 active/virtual ) Total number of variables: 2929 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 42 0 -184.67950661 -184.67950661 -0.00000000 0.00002060 0.00000001 0.00000003 0.16E-07 0.27 CONVERGENCE REACHED! Final gradient: 0.00000001 ( 0.14E-07) Final energy: -184.67950661 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 1.00040 3.1 2.00000 0.00000 1 2 s 0.67290 1 1 pz 0.25214 3 2 s 0.69026 3 1 pz -0.28643 4.1 2.00000 0.00000 1 2 s -0.62480 1 1 pz 0.71979 3 2 s 0.39447 5.1 2.00000 0.00000 1 1 pz -0.49120 3 2 s 0.48815 3 1 pz 0.77354 1.2 1.00000 0.00000 1 1 px 0.70157 3 1 px 0.55023 2.2 1.00000 0.00000 1 1 px -0.62185 3 1 px 0.86647 1.3 1.00000 0.00000 1 1 py 0.70157 3 1 py 0.55023 2.3 1.00000 0.00000 1 1 py -0.62185 3 1 py 0.86647 1.5 2.00000 0.00000 3 1 s 0.99955 2.5 2.00000 0.00000 1 1 s 0.99899 3.5 2.00000 0.00000 1 2 s 0.52894 1 1 pz 0.41267 1 3 pz -0.31286 3 2 s 0.76771 3 1 pz -0.30197 4.5 2.00000 0.00000 1 2 s -0.43105 1 1 pz -0.27883 3 2 s 0.54648 3 1 pz 0.73657 1.6 1.00000 0.00000 1 1 px 0.55382 3 1 px 0.74471 2.6 1.00000 0.00000 1 1 px 1.14826 3 1 px -0.90368 1.7 1.00000 0.00000 1 1 py 0.55382 3 1 py 0.74471 2.7 1.00000 0.00000 1 1 py 1.14826 3 1 py -0.90368 CI Coefficients of symmetry 1 ============================= 20 20 20 20 0.92897875 20 22 20 00 -0.11532764 22 20 00 20 -0.11532764 2a 2b b0 a0 -0.07493856 2b 2a a0 b0 -0.07493856 20 02 20 20 -0.07085363 02 20 20 20 -0.07085363 20 ba 20 ab -0.06842353 20 ab 20 ba -0.06842353 ba 20 ab 20 -0.06842353 ab 20 ba 20 -0.06842353 20 bb 20 aa 0.05209836 20 aa 20 bb 0.05209836 aa 20 bb 20 0.05209836 bb 20 aa 20 0.05209836 Energy: -184.81071610 CI Coefficients of symmetry 8 ============================= 2a 20 20 b0 0.46461604 2b 20 20 a0 -0.46461604 20 2a b0 20 -0.46461604 20 2b a0 20 0.46461604 20 b0 2a 20 0.09113930 20 a0 2b 20 -0.09113930 b0 20 20 2a -0.09113930 a0 20 20 2b 0.09113930 22 a0 b0 20 -0.05310672 22 b0 a0 20 0.05310672 b0 22 20 a0 -0.05310672 a0 22 20 b0 0.05310672 Energy: -184.54829713 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -184.810716103349 Nuclear energy 76.59035944 Kinetic energy 184.54103124 One electron energy -400.64952831 Two electron energy 139.24845277 Virial ratio 2.00146138 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.8 ===================== !MCSCF STATE 1.8 Energy -184.548297126373 Nuclear energy 76.59035944 Kinetic energy 184.94720527 One electron energy -400.51200511 Two electron energy 139.37334855 Virial ratio 1.99784312 !MCSCF STATE 1.8 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 <1.8|LZLZ|1.8> -0.000000000000 PSEUDO CANONICAL ORBITALS (STATE AVERAGED) ========================================== Orbital Occupation Energy Cen Mu Typ Coefficients 1.1 2.00000 -15.62673 3 1 s 0.99879 2.1 2.00000 -11.33299 1 1 s 1.00040 3.1 2.00000 -1.29068 1 2 s 0.67290 1 1 pz 0.25214 3 2 s 0.69026 3 1 pz -0.28643 4.1 2.00000 -0.95751 1 2 s -0.62480 1 1 pz 0.71979 3 2 s 0.39447 5.1 2.00000 -0.61281 1 1 pz -0.49120 3 2 s 0.48815 3 1 pz 0.77354 1.2 1.93476 -0.57241 1 1 px 0.69888 3 1 px 0.55397 2.2 0.31514 0.04038 1 1 px -0.62488 3 1 px 0.86408 1.3 1.93476 -0.57241 1 1 py 0.69888 3 1 py 0.55397 2.3 0.31514 0.04038 1 1 py -0.62488 3 1 py 0.86408 1.5 2.00000 -15.62673 3 1 s 0.99955 2.5 2.00000 -11.33179 1 1 s 0.99899 3.5 2.00000 -1.26647 1 2 s 0.52894 1 1 pz 0.41267 1 3 pz -0.31286 3 2 s 0.76771 3 1 pz -0.30197 4.5 2.00000 -0.62991 1 2 s -0.43105 1 1 pz -0.27883 3 2 s 0.54648 3 1 pz 0.73657 1.6 1.69882 -0.44626 1 1 px 0.55902 3 1 px 0.74061 2.6 0.05128 0.39176 1 1 px 1.14574 3 1 px -0.90705 1.7 1.69882 -0.44626 1 1 py 0.55902 3 1 py 0.74061 2.7 0.05128 0.39176 1 1 py 1.14574 3 1 py -0.90705 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 0.92935351 20 22 20 00 -0.11539929 22 20 00 20 -0.11539929 2a 2b b0 a0 -0.07502005 2b 2a a0 b0 -0.07502005 20 02 20 20 -0.07090731 02 20 20 20 -0.07090731 20 ba 20 ab -0.06832714 20 ab 20 ba -0.06832714 ba 20 ab 20 -0.06832714 ab 20 ba 20 -0.06832714 20 bb 20 aa 0.05211809 20 aa 20 bb 0.05211809 aa 20 bb 20 0.05211809 bb 20 aa 20 0.05211809 Energy: -184.81071610 CI Coefficients of symmetry 8 ============================= 2a 20 20 b0 0.46432989 2b 20 20 a0 -0.46432989 20 2a b0 20 -0.46432989 20 2b a0 20 0.46432989 20 b0 2a 20 0.09143223 20 a0 2b 20 -0.09143223 b0 20 20 2a -0.09143223 a0 20 20 2b 0.09143223 22 b0 a0 20 0.05297183 22 a0 b0 20 -0.05297183 b0 22 20 a0 -0.05297183 a0 22 20 b0 0.05297183 Energy: -184.54829713 ********************************************************************************************************************************** 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 * 3.96 0.48 3.35 0.01 REAL TIME * 4.81 SEC DISK USED * 365.13 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 -184.81071610 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= 0.12D-01 FXMAX= 0.63D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 76.59035944 Core energy: -194.50246915 Zeroth-order valence energy: -13.54572203 Zeroth-order total energy: -131.45783174 First-order energy: -53.35288436 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 1.04963036 -0.01488911 -184.82560521 -0.01488911 -0.46541713 0.50D-01 0.68D-01 0.92 2 1 1 1.12007572 -0.50645250 -185.31716860 -0.49156339 0.00094361 0.84D-04 0.13D-03 1.67 3 1 1 1.11985504 -0.50706722 -185.31778333 -0.00061472 -0.00047194 0.96D-06 0.30D-06 2.41 4 1 1 1.11991804 -0.50708946 -185.31780556 -0.00002224 0.00000507 0.35D-08 0.43D-08 3.15 5 1 1 1.11991849 -0.50708963 -185.31780573 -0.00000017 -0.00000229 0.51D-10 0.21D-10 3.90 6 1 1 1.11991887 -0.50708973 -185.31780583 -0.00000010 0.00000003 0.35D-12 0.29D-12 4.64 Energies without level shift correction: 6 1 1 1.11991887 -0.47111407 -185.28183017 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00809620 0.00383872 Space S -0.14626668 0.04910649 Space P -0.31675119 0.06697366 ===================================== Analysis of CPU times by interactions ===================================== I S P I 9.3% S 26.1% 20.0% P 0.6% 31.2% 0.9% Initialization: 7.3% Other: 4.5% Total CPU: 4.6 seconds ===================================== gnormi= 1.00383872 gnorms= 0.04910649 gnormp= 0.06697366 gnorm= 1.11991887 ecorri= -0.00809620 ecorrs= -0.14626668 ecorrp= -0.31675119 ecorr= -0.50708973 Reference coefficients greater than 0.0500000 ============================================= 2222020222020 0.9293536 2222022222000 -0.1153986 2222220220020 -0.1153986 2222/2\22/0\0 0.1007965 222//2022\\20 0.0902717 22220//2220\\ 0.0902717 2222/2/22\0\0 0.0852916 222/\2022/\20 0.0845358 22220/\2220/\ 0.0845358 222/\/\222020 -0.0774258 22220/\22/\20 0.0752417 222/\202220/\ 0.0752417 2222002222020 -0.0709078 2220220222020 -0.0709078 222202022/\/\ -0.0541581 2222//022\02\ -0.0541094 222/02/222\\0 -0.0541094 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 0.00383872 -0.00809619 0.48966081 Singles 0.04910649 -0.14626667 -0.31487206 Pairs 0.06697366 -0.31675118 -0.68187848 Total 1.11991887 -0.47111404 -0.50708973 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -184.81071610 Nuclear energy 76.59035944 Kinetic energy 184.95172967 One electron energy -400.45537036 Two electron energy 138.54720508 Virial quotient -1.00197931 Correlation energy -0.50708973 !RSPT2 STATE 1.1 Energy -185.317805833399 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> -185.280539071342 Correlation energy -0.52616360 !RSPT3 STATE 1.1 Energy -185.336879708188 ********************************************************************************************************************************** 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 * 35.36 31.41 0.48 3.35 0.01 REAL TIME * 36.65 SEC DISK USED * 365.13 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: 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 1 -184.54829713 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.13D-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= 0.12D-01 FXMAX= 0.63D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 76.59035944 Core energy: -194.50246915 Zeroth-order valence energy: -12.86751098 Zeroth-order total energy: -130.77962069 First-order energy: -53.76867643 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 1 1.06804985 -0.02041495 -184.56871208 -0.02041495 -0.50067493 0.68D-01 0.71D-01 0.90 2 1 1 1.14148383 -0.54708951 -185.09538664 -0.52667456 0.00101765 0.12D-03 0.17D-03 1.65 3 1 1 1.14127904 -0.54783690 -185.09613403 -0.00074739 -0.00056249 0.20D-05 0.52D-06 2.40 4 1 1 1.14136811 -0.54786851 -185.09616564 -0.00003161 0.00000915 0.11D-07 0.13D-07 3.14 5 1 1 1.14136855 -0.54786870 -185.09616582 -0.00000019 -0.00000357 0.32D-09 0.75D-10 3.88 6 1 1 1.14136927 -0.54786890 -185.09616603 -0.00000021 0.00000009 0.23D-11 0.30D-11 4.63 Energies without level shift correction: 6 1 1 1.14136927 -0.50545812 -185.05375525 Energy contributions for state 1.8: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00733580 0.00356824 Space S -0.17221234 0.06721632 Space P -0.32590999 0.07058472 ===================================== Analysis of CPU times by interactions ===================================== I S P I 11.7% S 25.5% 21.0% P 0.4% 31.1% 0.4% Initialization: 4.5% Other: 5.4% Total CPU: 4.6 seconds ===================================== gnormi= 1.00356824 gnorms= 0.06721632 gnormp= 0.07058472 gnorm= 1.14136927 ecorri= -0.00733580 ecorrs= -0.17221234 ecorrp= -0.32590999 ecorr= -0.54786890 Reference coefficients greater than 0.0500000 ============================================= 2222/202220\0 0.6566778 222202/22\020 -0.6566455 22220/0222\20 -0.1293071 222/02022202\ 0.1293020 2222/\/2220\0 0.0815509 222//2\22\020 0.0778473 22222/022\020 -0.0749154 222/0222220\0 0.0749123 2222/022220\0 -0.0640212 222022/22\020 0.0640175 222/\/222\020 -0.0572859 222/\2/22\0/\ -0.0565048 2222/2022\/\0 0.0542014 2222/\/22200\ -0.0511145 RESULTS FOR STATE 1.8 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00356824 -0.00733579 0.53196623 Singles 0.06721632 -0.17221232 -0.37332383 Pairs 0.07058472 -0.32590995 -0.70651130 Total 1.14136927 -0.50545807 -0.54786890 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -184.54829713 Nuclear energy 76.59035944 Kinetic energy 185.19006505 One electron energy -400.09105811 Two electron energy 138.40453264 Virial quotient -0.99949296 Correlation energy -0.54786890 !RSPT2 STATE 1.8 Energy -185.096166030116 Properties without orbital relaxation: !RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.8|H|1.8> -185.033466005781 Correlation energy -0.55375683 !RSPT3 STATE 1.8 Energy -185.102053957009 ********************************************************************************************************************************** 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 * 66.23 30.87 31.41 0.48 3.35 0.01 REAL TIME * 67.92 SEC DISK USED * 365.13 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 -184.81071610 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= 0.12D-01 FXMAX= 0.63D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 76.59035944 Core energy: -194.50246915 Zeroth-order valence energy: -9.18500545 Zeroth-order total energy: -127.09711516 First-order energy: -57.71360095 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 1.04739555 -0.01421867 -184.82493477 -0.01421867 -0.46185721 0.47D-01 0.67D-01 0.79 2 1 1 1.11688262 -0.50176752 -185.31248362 -0.48754885 0.00093512 0.75D-04 0.12D-03 1.53 3 1 1 1.11664383 -0.50234524 -185.31306134 -0.00057772 -0.00045216 0.85D-06 0.27D-06 2.28 4 1 1 1.11670274 -0.50236600 -185.31308210 -0.00002076 0.00000483 0.30D-08 0.38D-08 3.03 5 1 1 1.11670305 -0.50236613 -185.31308223 -0.00000013 -0.00000213 0.42D-10 0.18D-10 3.78 6 1 1 1.11670340 -0.50236622 -185.31308232 -0.00000009 0.00000002 0.27D-12 0.25D-12 4.52 Energies without level shift correction: 6 1 1 1.11670340 -0.46735520 -185.27807130 Energy contributions for state 1.1: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00786175 0.00358041 Space S -0.14389396 0.04687378 Space P -0.31559948 0.06624921 ===================================== Analysis of CPU times by interactions ===================================== I S P I 9.5% S 26.3% 21.0% P 0.4% 32.1% 0.4% Initialization: 4.6% Other: 5.5% Total CPU: 4.5 seconds ===================================== gnormi= 1.00358041 gnorms= 0.04687378 gnormp= 0.06624921 gnorm= 1.11670340 ecorri= -0.00786175 ecorrs= -0.14389396 ecorrp= -0.31559948 ecorr= -0.50236622 Reference coefficients greater than 0.0500000 ============================================= 2222020222020 0.9293536 2222022222000 -0.1153986 2222220220020 -0.1153986 2222/2\22/0\0 0.1007965 222//2022\\20 0.0902717 22220//2220\\ 0.0902717 2222/2/22\0\0 0.0852916 222/\2022/\20 0.0845358 22220/\2220/\ 0.0845358 222/\/\222020 -0.0774258 22220/\22/\20 0.0752417 222/\202220/\ 0.0752417 2222002222020 -0.0709078 2220220222020 -0.0709078 222202022/\/\ -0.0541581 2222//022\02\ -0.0541094 222/02/222\\0 -0.0541094 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 0.00358041 -0.00786175 0.48546479 Singles 0.04687378 -0.14389396 -0.30934700 Pairs 0.06624921 -0.31559947 -0.67848401 Total 1.11670340 -0.46735517 -0.50236622 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -184.81071610 Nuclear energy 76.59035944 Kinetic energy 184.93513605 One electron energy -400.44004859 Two electron energy 138.53660683 Virial quotient -1.00204367 Correlation energy -0.50236622 !RSPT2 STATE 1.1 Energy -185.313082319847 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> -185.282060264436 Correlation energy -0.52635162 !RSPT3 STATE 1.1 Energy -185.337067725837 ********************************************************************************************************************************** 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 * 97.55 31.32 30.87 31.41 0.48 3.35 0.01 REAL TIME * 99.68 SEC DISK USED * 365.13 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: 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 1 -184.54829713 Number of blocks in overlap matrix: 16 Smallest eigenvalue: 0.13D-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= 0.12D-01 FXMAX= 0.63D-02 DIAG= F F NOREF=1 NOINT=0 IHPPD=2 Nuclear energy: 76.59035944 Core energy: -194.50246915 Zeroth-order valence energy: -8.81628411 Zeroth-order total energy: -126.72839382 First-order energy: -57.81990331 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 1 1.05687891 -0.01706367 -184.56536080 -0.01706367 -0.48677108 0.57D-01 0.69D-01 0.91 2 1 1 1.12778517 -0.52899306 -185.07729018 -0.51192939 0.00093544 0.90D-04 0.13D-03 1.67 3 1 1 1.12753135 -0.52960537 -185.07790250 -0.00061232 -0.00047356 0.11D-05 0.33D-06 2.41 4 1 1 1.12760512 -0.52963101 -185.07792814 -0.00002564 0.00000644 0.43D-08 0.59D-08 3.14 5 1 1 1.12760524 -0.52963109 -185.07792821 -0.00000007 -0.00000250 0.86D-10 0.28D-10 3.88 Energies without level shift correction: 5 1 1 1.12760524 -0.49134952 -185.03964664 Energy contributions for state 1.8: =================================== Energy contr. SQ.Norm of FOWF Space I -0.00690268 0.00311641 Space S -0.16243500 0.05625706 Space P -0.32201184 0.06823177 ===================================== Analysis of CPU times by interactions ===================================== I S P I 14.2% S 25.8% 19.6% P 0.5% 29.1% 0.5% Initialization: 5.4% Other: 4.9% Total CPU: 3.9 seconds ===================================== gnormi= 1.00311641 gnorms= 0.05625706 gnormp= 0.06823177 gnorm= 1.12760524 ecorri= -0.00690268 ecorrs= -0.16243500 ecorrp= -0.32201184 ecorr= -0.52963109 Reference coefficients greater than 0.0500000 ============================================= 2222/202220\0 0.6566778 222202/22\020 -0.6566455 22220/0222\20 -0.1293071 222/02022202\ 0.1293020 2222/\/2220\0 0.0815509 222//2\22\020 0.0778473 22222/022\020 -0.0749154 222/0222220\0 0.0749123 2222/022220\0 -0.0640212 222022/22\020 0.0640175 222/\/222\020 -0.0572859 222/\2/22\0/\ -0.0565048 2222/2022\/\0 0.0542014 2222/\/22200\ -0.0511145 RESULTS FOR STATE 1.8 ===================== Coefficient of reference function: C(0) = 1.00000000 (fixed) 1.00000000 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00311641 -0.00690265 0.51475020 Singles 0.05625706 -0.16243501 -0.35018098 Pairs 0.06823177 -0.32201188 -0.69420031 Total 1.12760524 -0.49134954 -0.52963109 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -184.54829713 Nuclear energy 76.59035944 Kinetic energy 185.21296415 One electron energy -400.15669599 Two electron energy 138.48840834 Virial quotient -0.99927092 Correlation energy -0.52963109 !RSPT2 STATE 1.8 Energy -185.077928213455 Properties without orbital relaxation: !RSPT2 STATE 1.8 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 !RSPT expec <1.8|H|1.8> -185.037180795799 Correlation energy -0.55126804 !RSPT3 STATE 1.8 Energy -185.099565162518 ********************************************************************************************************************************** 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 * 127.64 30.09 31.32 30.87 31.41 0.48 3.35 0.01 REAL TIME * 130.15 SEC DISK USED * 365.13 MB ********************************************************************************************************************************** RS3/aug-cc-pVTZ energy= -185.099565162518 RS3 RS3 RS3 RS3 MULTI -185.09956516 -185.33706773 -185.10205396 -185.33687971 -184.54829713 ********************************************************************************************************************************** Molpro calculation terminated