Primary working directories: /tmp/nickw Secondary working directories: /tmp/nickw blaslib=mkl_p3 mxmblk= 64 mxmbln= 64 ncache= 12288 mindgm= 20 mindgv= 20 mindgc= 16 mindgl= 7 mindgr= 2 noblas=0 nroll=2 minvec=7 default implementation of scratch files=df ***, Including file /home/nickw/version/molpro2002.6/examples/../bin/molproi.rc ***,SO calculation for the S-atom geometry={s} basis={spd,s,vtz} !use uncontracted basis rhf;occ,3,2,2,,2;wf,16,4,2 !rhf for 3P state multi !casscf wf,16,4,2;wf,16,6,2;wf,16,7,2;wf,16,1,0;state,3; !1D and 1S states wf,16,4,0;wf,16,6,0;wf,16,7,0; !3P states ci;wf,16,1,0;save,3010.1;state,3 !save casscf wavefunctions using mrci noexc ci;wf,16,4,0;save,3040.1 noexc ci;wf,16,6,0;save,3060.1 noexc ci;wf,16,7,0;save,3070.1 noexc ci;wf,16,4,2;save,3042.1 noexc ci;wf,16,6,2;save,3062.1 noexc ci;wf,16,7,2;save,3072.1 noexc ci;wf,16,1,0;save,4010.1;state,3 !mrci calculations for 1D, 1S states ed=energy(1) !save energy for 1D state in variable ed es=energy(3) !save energy for 1S state in variable es ci;wf,16,4,2;save,4042.1 !mrci calculations for 3P states ep=energy !save energy for 3P state in variable ep ci;wf,16,6,2;save,4062.1 !mrci calculations for 3P states ci;wf,16,7,2;save,4072.1 !mrci calculations for 3P states text,only triplet states, casscf lsint !compute so integrals text,3P states, casscf ci;hlsmat,ls,3042.1,3062.1,3072.1 !Only triplet states, casscf text,3P states, mrci ci;hlsmat,ls,4042.1,4062.1,4072.1 !Only triplet states, mrci text,3P, 1D, 1S states, casscf ci;hlsmat,ls,3010.1,3040.1,3060.1,3070.1,3042.1,3062.1,3072.1 !All states, casscf text,only triplet states, use mrci energies and casscf SO-matrix elements hlsdiag=[ed,ed,es,ed,ed,ed,ep,ep,ep] !set variable hlsdiag to mrci energies ci;hlsmat,ls,3010.1,3040.1,3060.1,3070.1,3042.1,3062.1,3072.1 Variables initialized (295), CPU time= 0.00 sec Default parameters read. Elapsed time= 0.03 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, University of Birmingham, 1997 Version 2002.6 linked 21 Feb 2003 18:22:00 ********************************************************************************************************************************** LABEL * SO CALCULATION FOR THE S-ATOM Linux-2.4.19-4GB/tcpc6(i686) 32 bit version DATE: 22-Feb-03 TIME: 02:42:18 ********************************************************************************************************************************** Patch level: 0 Modules: almlof bench cfit develop direct dmscf doc docdev lccsd local lx mpp ********************************************************************************************************************************** Variable memory set to 8000000 words, buffer space 230000 words Using spherical harmonics Library entry S S VTZ selected for orbital group 1 Library entry S P VTZ selected for orbital group 1 Library entry S D VTZ selected for orbital group 1 1PROGRAM * SEWARD (Integral evaluation for generally contracted gaussian basis sets) Author: Roland Lindh, 1990 Geometry written to block 1 of record 700 Orientation using atomic masses Molecule type: Atom Symmetry elements: X,Y,Z Rotational constants: 0.0000000 0.0000000 0.0000000 GHz Point group D2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 S 16.00 0.000000000 0.000000000 0.000000000 NUCLEAR CHARGE: 16 NUMBER OF PRIMITIVE AOS: 54 NUMBER OF SYMMETRY AOS: 52 NUMBER OF CONTRACTIONS: 52 ( 19Ag + 9B3u + 9B2u + 2B1g + 9B1u + 2B2g + 2B3g + 0Au ) NUMBER OF CORE ORBITALS: 5 ( 2Ag + 1B3u + 1B2u + 0B1g + 1B1u + 0B2g + 0B3g + 0Au ) NUMBER OF VALENCE ORBITALS: 4 ( 1Ag + 1B3u + 1B2u + 0B1g + 1B1u + 0B2g + 0B3g + 0Au ) NUCLEAR REPULSION ENERGY 0.00000000 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 2 3 Eigenvalues of metric 1 0.187E-02 0.522E-02 0.117E-01 0.243E-01 0.495E-01 0.958E-01 0.171E+00 0.282E+00 2 0.218E-01 0.627E-01 0.143E+00 0.308E+00 0.567E+00 0.955E+00 0.153E+01 0.225E+01 3 0.218E-01 0.627E-01 0.143E+00 0.308E+00 0.567E+00 0.955E+00 0.153E+01 0.225E+01 4 0.403E+00 0.160E+01 5 0.218E-01 0.627E-01 0.143E+00 0.308E+00 0.567E+00 0.955E+00 0.153E+01 0.225E+01 6 0.403E+00 0.160E+01 7 0.403E+00 0.160E+01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 2.097 MB (compressed) written to integral file ( 69.7%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 156373. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 156373 RECORD LENGTH: 524288 Memory used in sort: 0.71 MW SORT1 READ 415804. AND WROTE 137745. INTEGRALS IN 1 RECORDS. CPU TIME: 0.07 SEC, REAL TIME: 0.28 SEC SORT2 READ 137745. AND WROTE 156373. INTEGRALS IN 8 RECORDS. CPU TIME: 0.06 SEC, REAL TIME: 0.25 SEC FILE SIZES: FILE 1: 3.8 MBYTE, FILE 4: 4.2 MBYTE, TOTAL: 8.0 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2.40 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER PROGRAMS * TOTAL INT CPU TIMES * 2.88 2.74 REAL TIME * 8.03 SEC DISK USED * 8.31 MB ********************************************************************************************************************************** 1PROGRAM * RHF-SCF (OPEN SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 9+ 7- SPACE SYMMETRY=4 SPIN SYMMETRY=Triplet CONVERGENCE THRESHOLDS: 1.00E-05 (Density) 1.00E-07 (Energy) MAX. NUMBER OF ITERATIONS: 60 INTERPOLATION TYPE: DIIS INTERPOLATION STEPS: 2 (START) 1 (STEP) LEVEL SHIFTS: -0.30 (CLOSED) 0.00 (OPEN) Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS 1 0.000D+00 0.000D+00 -353.48313865 487.592762 0.000000 0.000000 0.000000 0 2 0.000D+00 0.143D+01 -394.57674068 352.594238 0.000000 0.000000 0.000000 0 3 0.372D+00 0.171D+00 -397.14647179 321.248600 0.000000 0.000000 0.000000 1 4 0.107D+00 0.107D+00 -397.49162941 302.639319 0.000000 0.000000 0.000000 1 5 0.436D-01 0.290D-01 -397.50170881 304.007413 0.000000 0.000000 0.000000 2 6 0.923D-02 0.246D-02 -397.50241230 303.857720 0.000000 0.000000 0.000000 3 7 0.508D-02 0.667D-03 -397.50252114 303.799785 0.000000 0.000000 0.000000 4 8 0.169D-02 0.201D-03 -397.50253443 303.788335 0.000000 0.000000 0.000000 5 9 0.545D-03 0.331D-04 -397.50253469 303.787487 0.000000 0.000000 0.000000 6 10 0.106D-03 0.400D-05 -397.50253469 303.787516 0.000000 0.000000 0.000000 5 11 0.138D-04 0.820D-06 -397.50253469 303.787518 0.000000 0.000000 0.000000 6 12 0.202D-05 0.838D-07 -397.50253469 303.787516 0.000000 0.000000 0.000000 0 Final alpha occupancy: 3 2 2 0 2 0 0 Final beta occupancy: 3 1 1 0 2 0 0 !RHF STATE 1.4 ENERGY -397.50253469 Nuclear energy 0.00000000 One-electron energy -549.39629253 Two-electron energy 151.89375784 Virial quotient -0.99999734 !RHF STATE 1.4 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 2.40 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER 2 3 0.16 700 1000 2100 GEOM BASIS RHF PROGRAMS * TOTAL RHF-SCF INT CPU TIMES * 3.06 0.18 2.74 REAL TIME * 8.55 SEC DISK USED * 8.31 MB ********************************************************************************************************************************** 1PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988) Number of closed-shell orbitals: 5 ( 2 1 1 0 1 0 0 0 ) Number of active orbitals: 4 ( 1 1 1 0 1 0 0 0 ) Number of external orbitals: 43 ( 16 7 7 2 7 2 2 0 ) State symmetry 1 Number of electrons: 6 Spin symmetry=Triplet Space symmetry=4 Number of states: 1 Number of CSFs: 1 ( 1 determinants, 6 intermediate states) State symmetry 2 Number of electrons: 6 Spin symmetry=Triplet Space symmetry=6 Number of states: 1 Number of CSFs: 1 ( 1 determinants, 6 intermediate states) State symmetry 3 Number of electrons: 6 Spin symmetry=Triplet Space symmetry=7 Number of states: 1 Number of CSFs: 1 ( 1 determinants, 6 intermediate states) State symmetry 4 Number of electrons: 6 Spin symmetry=Singlet Space symmetry=1 Number of states: 3 Number of CSFs: 4 ( 4 determinants, 16 intermediate states) State symmetry 5 Number of electrons: 6 Spin symmetry=Singlet Space symmetry=4 Number of states: 1 Number of CSFs: 1 ( 2 determinants, 16 intermediate states) State symmetry 6 Number of electrons: 6 Spin symmetry=Singlet Space symmetry=6 Number of states: 1 Number of CSFs: 1 ( 2 determinants, 16 intermediate states) State symmetry 7 Number of electrons: 6 Spin symmetry=Singlet Space symmetry=7 Number of states: 1 Number of CSFs: 1 ( 2 determinants, 16 intermediate states) Molecular orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.4) *** IN SYMMETRY 1 ORBITAL 2 SYMMETRY CONTAMINATION OF 0.753D-03 HAS BEEN REMOVED *** IN SYMMETRY 1 ORBITAL 3 SYMMETRY CONTAMINATION OF 0.297D-02 HAS BEEN REMOVED EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 3 2 3 2 1 1 1 1 1 1 1 1 1 1 1 Wavefunction dump at record 2140.2 Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length) Weight factors for state symmetry 1: 0.11111 Weight factors for state symmetry 2: 0.11111 Weight factors for state symmetry 3: 0.11111 Weight factors for state symmetry 4: 0.11111 0.11111 0.11111 Weight factors for state symmetry 5: 0.11111 Weight factors for state symmetry 6: 0.11111 Weight factors for state symmetry 7: 0.11111 Number of orbital rotations 95 ( 5 Core/Active 53 Core/Virtual 0 Active/Active 37 Active/Virtual) Total number of variables = 116 ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 17 49 0 -397.46011969 -397.46153148 -0.00141179 0.05477003 0.00000000 0.00000000 0.39D-01 0.13 2 19 28 0 -397.46153647 -397.46153652 -0.00000005 0.00027409 0.00000000 0.00000000 0.23D-03 0.18 ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.20D-07 First order spin density matrix for state 1.4 saved on record 2140.2 (density set 1) First order charge density matrix for state 1.4 saved on record 2140.2 (density set 2) Results for state 1.4 --------------------- !MC STATE 1.4 ENERGY -397.50144115 Nuclear energy 0.00000000 Kinetic energy 397.46770221 One electron energy -549.30606287 Two electron energy 151.80462172 Virial ratio 2.00008488 !MC STATE 1.4 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye First order spin density matrix for state 1.6 saved on record 2140.2 (density set 3) First order charge density matrix for state 1.6 saved on record 2140.2 (density set 4) Results for state 1.6 --------------------- !MC STATE 1.6 ENERGY -397.50144115 Nuclear energy 0.00000000 Kinetic energy 397.46770225 One electron energy -549.30606293 Two electron energy 151.80462178 Virial ratio 2.00008488 !MC STATE 1.6 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye First order spin density matrix for state 1.7 saved on record 2140.2 (density set 5) First order charge density matrix for state 1.7 saved on record 2140.2 (density set 6) Results for state 1.7 --------------------- !MC STATE 1.7 ENERGY -397.50144115 Nuclear energy 0.00000000 Kinetic energy 397.46770225 One electron energy -549.30606293 Two electron energy 151.80462178 Virial ratio 2.00008488 !MC STATE 1.7 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye First order spin density matrix for state 1.1 saved on record 2140.2 (density set 7) First order charge density matrix for state 1.1 saved on record 2140.2 (density set 8) First order spin density matrix for state 2.1 saved on record 2140.2 (density set 9) First order charge density matrix for state 2.1 saved on record 2140.2 (density set10) First order spin density matrix for state 3.1 saved on record 2140.2 (density set11) First order charge density matrix for state 3.1 saved on record 2140.2 (density set12) Results for state 1.1 --------------------- !MC STATE 1.1 ENERGY -397.44893705 Nuclear energy 0.00000000 Kinetic energy 397.46770221 One electron energy -549.30606287 Two electron energy 151.85712582 Virial ratio 1.99995279 !MC STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye Results for state 2.1 --------------------- !MC STATE 2.1 ENERGY -397.44893705 Nuclear energy 0.00000000 Kinetic energy 397.46770226 One electron energy -549.30606294 Two electron energy 151.85712590 Virial ratio 1.99995279 !MC STATE 2.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye Results for state 3.1 --------------------- !MC STATE 3.1 ENERGY -397.40481999 Nuclear energy 0.00000000 Kinetic energy 397.42564124 One electron energy -549.19866732 Two electron energy 151.79384733 Virial ratio 1.99994761 !MC STATE 3.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye First order spin density matrix for state 1.4 saved on record 2140.2 (density set13) First order charge density matrix for state 1.4 saved on record 2140.2 (density set14) Results for state 1.4 --------------------- !MC STATE 1.4 ENERGY -397.44893705 Nuclear energy 0.00000000 Kinetic energy 397.46770221 One electron energy -549.30606287 Two electron energy 151.85712582 Virial ratio 1.99995279 !MC STATE 1.4 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye First order spin density matrix for state 1.6 saved on record 2140.2 (density set15) First order charge density matrix for state 1.6 saved on record 2140.2 (density set16) Results for state 1.6 --------------------- !MC STATE 1.6 ENERGY -397.44893705 Nuclear energy 0.00000000 Kinetic energy 397.46770225 One electron energy -549.30606293 Two electron energy 151.85712588 Virial ratio 1.99995279 !MC STATE 1.6 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye First order spin density matrix for state 1.7 saved on record 2140.2 (density set17) First order charge density matrix for state 1.7 saved on record 2140.2 (density set18) Results for state 1.7 --------------------- !MC STATE 1.7 ENERGY -397.44893705 Nuclear energy 0.00000000 Kinetic energy 397.46770225 One electron energy -549.30606293 Two electron energy 151.85712588 Virial ratio 1.99995279 !MC STATE 1.7 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye State-averaged charge density matrix saved on record 2140.2 (density set19) State-averaged spin density matrix saved on record 2140.2 (density set20) EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 1 1 2 3 2 3 1 1 1 1 1 1 1 1 1 1 1 Natural orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 2.65 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 2 4 0.25 700 1000 2100 2140 GEOM BASIS RHF MCSCF PROGRAMS * TOTAL MULTI RHF-SCF INT CPU TIMES * 3.33 0.27 0.18 2.74 REAL TIME * 9.51 SEC DISK USED * 8.31 MB ********************************************************************************************************************************** 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 3 Roots: 1 2 3 Number of reference states: 3 Roots: 1 2 3 Reference symmetry: 1 Singlet Maximum shell inside CICON 5 Maximum number of shells reduced from 5 to 3 Maximum number of spin couplings: 2 Reference space: 4 conf 4 CSFs N elec internal: 4 conf 4 CSFs N-1 el internal: 12 conf 12 CSFs N-2 el internal: 18 conf 30 CSFs Number of electrons in valence space: 6 Maximum number of open shell orbitals in reference space: 0 Maximum number of open shell orbitals in internal spaces: 4 Number of core orbitals: 5 ( 2 1 1 0 1 0 0 ) Number of active orbitals: 4 ( 1 1 1 0 1 0 0 ) Number of external orbitals: 43 ( 16 7 7 2 7 2 2 ) Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (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 -397.44893705 2 -397.44893705 3 -397.40481999 Number of internal configurations: 4 Number of singly external configurations: 0 Number of doubly external configurations: 0 Total number of contracted configurations: 4 Total number of uncontracted configurations: 4 ===================================== Analysis of CPU times by interactions ------------------------------------- I S P I 0.0% S 0.0% 0.0% P 0.0% 0.0% 0.0% Initialization: 0.0% Other: 100.0% Total CPU: 0.0 seconds ===================================== Wavefunction saved on 3010.1 Reference coefficients greater than 0.0500000 --------------------------------------------- 2220 -0.0000627 0.8164966 0.5669339 2202 0.7071381 -0.4081940 0.5669339 2022 -0.7070754 -0.4083026 0.5669339 0222 0.0000000 0.0000000 -0.1890977 RESULTS FOR STATE 1.1 ===================== Coefficient of reference function: C(0) = 1.00000000 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.00000000 0.00000000 0.00000000 Singles 0.00000000 0.00000000 0.00000000 Pairs 0.00000000 0.00000000 0.00000000 Total 1.00000000 0.00000000 0.00000000 --------------------------------------------------- Reference energy -397.44893705 Nuclear energy 0.00000000 Kinetic energy 397.46770221 One electron energy -549.30606287 Two electron energy 151.85712582 Virial quotient -0.99995279 Correlation energy 0.00000000 !MRCI STATE 1.1 ENERGY -397.44893705 Cluster corrected energies -397.44893705 (Davidson) -397.44893705 (externals) -397.44893705 (Pople) -397.44893705 (externals) !MRCI STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 1.00000000 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.00000000 0.00000000 0.00000000 Singles 0.00000000 0.00000000 0.00000000 Pairs 0.00000000 0.00000000 0.00000000 Total 1.00000000 0.00000000 0.00000000 --------------------------------------------------- Reference energy -397.44893705 Nuclear energy 0.00000000 Kinetic energy 397.46770226 One electron energy -549.30606294 Two electron energy 151.85712590 Virial quotient -0.99995279 Correlation energy 0.00000000 !MRCI STATE 2.1 ENERGY -397.44893705 Cluster corrected energies -397.44893705 (Davidson) -397.44893705 (externals) -397.44893705 (Pople) -397.44893705 (externals) !MRCI STATE 2.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye RESULTS FOR STATE 3.1 ===================== Coefficient of reference function: C(0) = 1.00000000 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.00000000 0.00000000 0.00000000 Singles 0.00000000 0.00000000 0.00000000 Pairs 0.00000000 0.00000000 0.00000000 Total 1.00000000 0.00000000 0.00000000 --------------------------------------------------- Reference energy -397.40481999 Nuclear energy 0.00000000 Kinetic energy 397.42564124 One electron energy -549.19866732 Two electron energy 151.79384733 Virial quotient -0.99994761 Correlation energy 0.00000000 !MRCI STATE 3.1 ENERGY -397.40481999 Cluster corrected energies -397.40481999 (Davidson) -397.40481999 (externals) -397.40481999 (Pople) -397.40481999 (externals) !MRCI STATE 3.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 2.66 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 3010 MRCI 2 4 0.25 700 1000 2100 2140 GEOM BASIS RHF MCSCF PROGRAMS * TOTAL CI MULTI RHF-SCF INT CPU TIMES * 3.47 0.13 0.27 0.18 2.74 REAL TIME * 9.84 SEC DISK USED * 8.31 MB ********************************************************************************************************************************** 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 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: 4 Singlet Maximum shell inside CICON 5 Maximum number of shells reduced from 5 to 4 Maximum number of spin couplings: 5 Reference space: 1 conf 1 CSFs N elec internal: 1 conf 1 CSFs N-1 el internal: 4 conf 6 CSFs N-2 el internal: 8 conf 18 CSFs Number of electrons in valence space: 6 Maximum number of open shell orbitals in reference space: 2 Maximum number of open shell orbitals in internal spaces: 6 Number of core orbitals: 5 ( 2 1 1 0 1 0 0 ) Number of active orbitals: 4 ( 1 1 1 0 1 0 0 ) Number of external orbitals: 43 ( 16 7 7 2 7 2 2 ) Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 1 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -397.44893705 Number of internal configurations: 1 Number of singly external configurations: 0 Number of doubly external configurations: 0 Total number of contracted configurations: 1 Total number of uncontracted configurations: 1 ===================================== Analysis of CPU times by interactions ------------------------------------- I S P I 0.0% S 0.0% 0.0% P 0.0% 0.0% 0.0% Initialization: 0.0% Other: 100.0% Total CPU: 0.0 seconds ===================================== Wavefunction saved on 3040.1 Reference coefficients greater than 0.0500000 --------------------------------------------- 2+-2 1.0000000 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.00000000 0.00000000 0.00000000 Singles 0.00000000 0.00000000 0.00000000 Pairs 0.00000000 0.00000000 0.00000000 Total 1.00000000 0.00000000 0.00000000 --------------------------------------------------- Reference energy -397.44893705 Nuclear energy 0.00000000 Kinetic energy 397.46770221 One electron energy -549.30606287 Two electron energy 151.85712582 Virial quotient -0.99995279 Correlation energy 0.00000000 !CI(SD) STATE 1.4 ENERGY -397.44893705 Cluster corrected energies -397.44893705 (Davidson) -397.44893705 (externals) -397.44893705 (Pople) -397.44893705 (externals) !CI(SD) STATE 1.4 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 22 2.66 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 3010 3040 MRCI MRCI 2 4 0.25 700 1000 2100 2140 GEOM BASIS RHF MCSCF PROGRAMS * TOTAL CI CI MULTI RHF-SCF INT CPU TIMES * 3.55 0.08 0.13 0.27 0.18 2.74 REAL TIME * 9.92 SEC DISK USED * 8.31 MB ********************************************************************************************************************************** 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 6 Singlet Maximum shell inside CICON 5 Maximum number of shells reduced from 5 to 4 Maximum number of spin couplings: 5 Reference space: 1 conf 1 CSFs N elec internal: 1 conf 1 CSFs N-1 el internal: 4 conf 6 CSFs N-2 el internal: 8 conf 18 CSFs Number of electrons in valence space: 6 Maximum number of open shell orbitals in reference space: 2 Maximum number of open shell orbitals in internal spaces: 6 Number of core orbitals: 5 ( 2 1 1 0 1 0 0 ) Number of active orbitals: 4 ( 1 1 1 0 1 0 0 ) Number of external orbitals: 43 ( 16 7 7 2 7 2 2 ) Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 1 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -397.44893705 Number of internal configurations: 1 Number of singly external configurations: 0 Number of doubly external configurations: 0 Total number of contracted configurations: 1 Total number of uncontracted configurations: 1 ===================================== Analysis of CPU times by interactions ------------------------------------- I S P I 0.0% S 0.0% 0.0% P 0.0% 0.0% 0.0% Initialization: 0.0% Other: 100.0% Total CPU: 0.1 seconds ===================================== Wavefunction saved on 3060.1 Reference coefficients greater than 0.0500000 --------------------------------------------- 2+2- 1.0000000 RESULTS FOR STATE 1.6 ===================== Coefficient of reference function: C(0) = 1.00000000 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.00000000 0.00000000 0.00000000 Singles 0.00000000 0.00000000 0.00000000 Pairs 0.00000000 0.00000000 0.00000000 Total 1.00000000 0.00000000 0.00000000 --------------------------------------------------- Reference energy -397.44893705 Nuclear energy 0.00000000 Kinetic energy 397.46770225 One electron energy -549.30606293 Two electron energy 151.85712588 Virial quotient -0.99995279 Correlation energy 0.00000000 !CI(SD) STATE 1.6 ENERGY -397.44893705 Cluster corrected energies -397.44893705 (Davidson) -397.44893705 (externals) -397.44893705 (Pople) -397.44893705 (externals) !CI(SD) STATE 1.6 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 23 2.67 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 3010 3040 3060 MRCI MRCI MRCI 2 4 0.25 700 1000 2100 2140 GEOM BASIS RHF MCSCF PROGRAMS * TOTAL CI CI CI MULTI RHF-SCF INT CPU TIMES * 3.65 0.09 0.08 0.13 0.27 0.18 2.74 REAL TIME * 10.17 SEC DISK USED * 8.31 MB ********************************************************************************************************************************** 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 7 Singlet Maximum shell inside CICON 5 Maximum number of shells reduced from 5 to 4 Maximum number of spin couplings: 5 Reference space: 1 conf 1 CSFs N elec internal: 1 conf 1 CSFs N-1 el internal: 4 conf 6 CSFs N-2 el internal: 8 conf 18 CSFs Number of electrons in valence space: 6 Maximum number of open shell orbitals in reference space: 2 Maximum number of open shell orbitals in internal spaces: 6 Number of core orbitals: 5 ( 2 1 1 0 1 0 0 ) Number of active orbitals: 4 ( 1 1 1 0 1 0 0 ) Number of external orbitals: 43 ( 16 7 7 2 7 2 2 ) Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 1 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -397.44893705 Number of internal configurations: 1 Number of singly external configurations: 0 Number of doubly external configurations: 0 Total number of contracted configurations: 1 Total number of uncontracted configurations: 1 ===================================== Analysis of CPU times by interactions ------------------------------------- I S P I 0.0% S 0.0% 0.0% P 0.0% 0.0% 0.0% Initialization: 0.0% Other: 100.0% Total CPU: 0.0 seconds ===================================== Wavefunction saved on 3070.1 Reference coefficients greater than 0.0500000 --------------------------------------------- 22+- 1.0000000 RESULTS FOR STATE 1.7 ===================== Coefficient of reference function: C(0) = 1.00000000 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.00000000 0.00000000 0.00000000 Singles 0.00000000 0.00000000 0.00000000 Pairs 0.00000000 0.00000000 0.00000000 Total 1.00000000 0.00000000 0.00000000 --------------------------------------------------- Reference energy -397.44893705 Nuclear energy 0.00000000 Kinetic energy 397.46770225 One electron energy -549.30606293 Two electron energy 151.85712588 Virial quotient -0.99995279 Correlation energy 0.00000000 !CI(SD) STATE 1.7 ENERGY -397.44893705 Cluster corrected energies -397.44893705 (Davidson) -397.44893705 (externals) -397.44893705 (Pople) -397.44893705 (externals) !CI(SD) STATE 1.7 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 24 2.68 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 3010 3040 3060 3070 MRCI MRCI MRCI MRCI 2 4 0.25 700 1000 2100 2140 GEOM BASIS RHF MCSCF PROGRAMS * TOTAL CI CI CI CI MULTI RHF-SCF INT CPU TIMES * 3.73 0.08 0.09 0.08 0.13 0.27 0.18 2.74 REAL TIME * 10.43 SEC DISK USED * 8.31 MB ********************************************************************************************************************************** 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 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: 4 Triplet Maximum shell inside CICON 4 Maximum number of shells reduced from 4 to 3 Maximum number of spin couplings: 9 Reference space: 1 conf 1 CSFs N elec internal: 1 conf 1 CSFs N-1 el internal: 4 conf 8 CSFs N-2 el internal: 8 conf 28 CSFs Number of electrons in valence space: 6 Maximum number of open shell orbitals in reference space: 2 Maximum number of open shell orbitals in internal spaces: 6 Number of core orbitals: 5 ( 2 1 1 0 1 0 0 ) Number of active orbitals: 4 ( 1 1 1 0 1 0 0 ) Number of external orbitals: 43 ( 16 7 7 2 7 2 2 ) Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 1 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -397.50144115 Number of internal configurations: 1 Number of singly external configurations: 0 Number of doubly external configurations: 0 Total number of contracted configurations: 1 Total number of uncontracted configurations: 1 ===================================== Analysis of CPU times by interactions ------------------------------------- I S P I 0.0% S 0.0% 0.0% P 0.0% 0.0% 0.0% Initialization: 0.0% Other: 100.0% Total CPU: 0.0 seconds ===================================== Wavefunction saved on 3042.1 Reference coefficients greater than 0.0500000 --------------------------------------------- 2++2 1.0000000 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 1.00000000 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.00000000 0.00000000 0.00000000 Singles 0.00000000 0.00000000 0.00000000 Pairs 0.00000000 0.00000000 0.00000000 Total 1.00000000 0.00000000 0.00000000 --------------------------------------------------- Reference energy -397.50144115 Nuclear energy 0.00000000 Kinetic energy 397.46770221 One electron energy -549.30606287 Two electron energy 151.80462172 Virial quotient -1.00008488 Correlation energy 0.00000000 !CI(SD) STATE 1.4 ENERGY -397.50144115 Cluster corrected energies -397.50144115 (Davidson) -397.50144115 (externals) -397.50144115 (Pople) -397.50144115 (externals) !CI(SD) STATE 1.4 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 25 2.68 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 3010 3040 3060 3070 3042 MRCI MRCI MRCI MRCI MRCI 2 4 0.25 700 1000 2100 2140 GEOM BASIS RHF MCSCF PROGRAMS * TOTAL CI CI CI CI CI MULTI RHF-SCF INT CPU TIMES * 3.82 0.09 0.08 0.09 0.08 0.13 0.27 0.18 2.74 REAL TIME * 10.52 SEC DISK USED * 8.31 MB ********************************************************************************************************************************** 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 6 Triplet Maximum shell inside CICON 4 Maximum number of shells reduced from 4 to 3 Maximum number of spin couplings: 9 Reference space: 1 conf 1 CSFs N elec internal: 1 conf 1 CSFs N-1 el internal: 4 conf 8 CSFs N-2 el internal: 8 conf 28 CSFs Number of electrons in valence space: 6 Maximum number of open shell orbitals in reference space: 2 Maximum number of open shell orbitals in internal spaces: 6 Number of core orbitals: 5 ( 2 1 1 0 1 0 0 ) Number of active orbitals: 4 ( 1 1 1 0 1 0 0 ) Number of external orbitals: 43 ( 16 7 7 2 7 2 2 ) Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 1 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -397.50144115 Number of internal configurations: 1 Number of singly external configurations: 0 Number of doubly external configurations: 0 Total number of contracted configurations: 1 Total number of uncontracted configurations: 1 ===================================== Analysis of CPU times by interactions ------------------------------------- I S P I 0.0% S 0.0% 0.0% P 0.0% 0.0% 0.0% Initialization: 0.0% Other: 100.0% Total CPU: 0.0 seconds ===================================== Wavefunction saved on 3062.1 Reference coefficients greater than 0.0500000 --------------------------------------------- 2+2+ 1.0000000 RESULTS FOR STATE 1.6 ===================== Coefficient of reference function: C(0) = 1.00000000 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.00000000 0.00000000 0.00000000 Singles 0.00000000 0.00000000 0.00000000 Pairs 0.00000000 0.00000000 0.00000000 Total 1.00000000 0.00000000 0.00000000 --------------------------------------------------- Reference energy -397.50144115 Nuclear energy 0.00000000 Kinetic energy 397.46770225 One electron energy -549.30606293 Two electron energy 151.80462178 Virial quotient -1.00008488 Correlation energy 0.00000000 !CI(SD) STATE 1.6 ENERGY -397.50144115 Cluster corrected energies -397.50144115 (Davidson) -397.50144115 (externals) -397.50144115 (Pople) -397.50144115 (externals) !CI(SD) STATE 1.6 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 26 2.69 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 3010 3040 3060 3070 3042 3062 MRCI MRCI MRCI MRCI MRCI MRCI 2 4 0.25 700 1000 2100 2140 GEOM BASIS RHF MCSCF PROGRAMS * TOTAL CI CI CI CI CI CI MULTI RHF-SCF INT CPU TIMES * 3.90 0.08 0.09 0.08 0.09 0.08 0.13 0.27 0.18 2.74 REAL TIME * 10.90 SEC DISK USED * 8.31 MB ********************************************************************************************************************************** 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 7 Triplet Maximum shell inside CICON 4 Maximum number of shells reduced from 4 to 3 Maximum number of spin couplings: 9 Reference space: 1 conf 1 CSFs N elec internal: 1 conf 1 CSFs N-1 el internal: 4 conf 8 CSFs N-2 el internal: 8 conf 28 CSFs Number of electrons in valence space: 6 Maximum number of open shell orbitals in reference space: 2 Maximum number of open shell orbitals in internal spaces: 6 Number of core orbitals: 5 ( 2 1 1 0 1 0 0 ) Number of active orbitals: 4 ( 1 1 1 0 1 0 0 ) Number of external orbitals: 43 ( 16 7 7 2 7 2 2 ) Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 1 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -397.50144115 Number of internal configurations: 1 Number of singly external configurations: 0 Number of doubly external configurations: 0 Total number of contracted configurations: 1 Total number of uncontracted configurations: 1 ===================================== Analysis of CPU times by interactions ------------------------------------- I S P I 0.0% S 0.0% 0.0% P 0.0% 0.0% 0.0% Initialization: 0.0% Other: 100.0% Total CPU: 0.0 seconds ===================================== Wavefunction saved on 3072.1 Reference coefficients greater than 0.0500000 --------------------------------------------- 22++ 1.0000000 RESULTS FOR STATE 1.7 ===================== Coefficient of reference function: C(0) = 1.00000000 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.00000000 0.00000000 0.00000000 Singles 0.00000000 0.00000000 0.00000000 Pairs 0.00000000 0.00000000 0.00000000 Total 1.00000000 0.00000000 0.00000000 --------------------------------------------------- Reference energy -397.50144115 Nuclear energy 0.00000000 Kinetic energy 397.46770225 One electron energy -549.30606293 Two electron energy 151.80462178 Virial quotient -1.00008488 Correlation energy 0.00000000 !CI(SD) STATE 1.7 ENERGY -397.50144115 Cluster corrected energies -397.50144115 (Davidson) -397.50144115 (externals) -397.50144115 (Pople) -397.50144115 (externals) !CI(SD) STATE 1.7 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 27 2.70 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 3010 3040 3060 3070 3042 3062 3072 MRCI MRCI MRCI MRCI MRCI MRCI MRCI 2 4 0.25 700 1000 2100 2140 GEOM BASIS RHF MCSCF PROGRAMS * TOTAL CI CI CI CI CI CI CI MULTI RHF-SCF INT CPU TIMES * 3.98 0.08 0.08 0.09 0.08 0.09 0.08 0.13 0.27 0.18 2.74 REAL TIME * 10.98 SEC DISK USED * 8.31 MB ********************************************************************************************************************************** 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 3 Roots: 1 2 3 Number of reference states: 3 Roots: 1 2 3 Reference symmetry: 1 Singlet Maximum shell inside CICON 5 Maximum number of shells reduced from 5 to 4 Maximum number of spin couplings: 5 Reference space: 4 conf 4 CSFs N elec internal: 10 conf 10 CSFs N-1 el internal: 16 conf 20 CSFs N-2 el internal: 18 conf 30 CSFs Number of electrons in valence space: 6 Maximum number of open shell orbitals in reference space: 0 Maximum number of open shell orbitals in internal spaces: 6 Number of core orbitals: 5 ( 2 1 1 0 1 0 0 ) Number of active orbitals: 4 ( 1 1 1 0 1 0 0 ) Number of external orbitals: 43 ( 16 7 7 2 7 2 2 ) Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (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 -397.44893705 2 -397.44893705 3 -397.40481999 Number of blocks in overlap matrix: 13 Smallest eigenvalue: 0.51D-01 Number of N-2 electron functions: 30 Number of N-1 electron functions: 20 Number of internal configurations: 4 Number of singly external configurations: 123 Number of doubly external configurations: 4074 Total number of contracted configurations: 4201 Total number of uncontracted configurations: 4201 Diagonal Coupling coefficients finished. Storage: 1467 words, CPU-Time: 0.01 seconds. Energy denominators for pairs finished in 1 passes. Storage: 4602 words, CPU-time: 0.00 seconds. ITER. STATE ROOT NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.00000000 0.00000000 -397.44893705 0.00000000 -0.12831498 0.29D-01 0.40D-01 0.07 1 2 2 1.00000000 0.00000000 -397.44893705 0.00000000 -0.12786792 0.29D-01 0.39D-01 0.07 1 3 3 1.00000000 0.00000000 -397.40481999 0.00000000 -0.11491972 0.38D-02 0.55D-01 0.07 2 1 1 1.06425009 -0.12407475 -397.57301179 -0.12407475 -0.00369068 0.72D-03 0.11D-02 0.20 2 2 2 1.06404069 -0.12378154 -397.57271858 -0.12378154 -0.00397843 0.93D-03 0.11D-02 0.20 2 3 3 1.05832195 -0.11422145 -397.51904145 -0.11422145 -0.00297533 0.63D-03 0.89D-03 0.20 3 1 1 1.06840226 -0.12776605 -397.57670310 -0.00369131 -0.00022015 0.22D-04 0.85D-04 0.33 3 2 2 1.06827974 -0.12773574 -397.57667279 -0.00395420 -0.00024233 0.25D-04 0.92D-04 0.33 3 3 3 1.06382847 -0.11766148 -397.52248148 -0.00344003 -0.00020196 0.53D-04 0.48D-04 0.33 4 1 1 1.06950605 -0.12801486 -397.57695191 -0.00024881 -0.00001235 0.81D-06 0.46D-05 0.50 4 2 2 1.06949497 -0.12801325 -397.57695029 -0.00027751 -0.00001358 0.91D-06 0.50D-05 0.50 4 3 3 1.06504390 -0.11789075 -397.52271074 -0.00022927 -0.00001253 0.20D-05 0.41D-05 0.50 5 1 1 1.06964135 -0.12802977 -397.57696682 -0.00001491 -0.00000081 0.57D-07 0.28D-06 0.66 5 2 2 1.06964047 -0.12802968 -397.57696673 -0.00001643 -0.00000089 0.65D-07 0.31D-06 0.66 5 3 3 1.06525595 -0.11790489 -397.52272488 -0.00001414 -0.00000080 0.89D-07 0.28D-06 0.66 6 1 1 1.06967442 -0.12803070 -397.57696775 -0.00000093 -0.00000005 0.27D-08 0.17D-07 0.82 6 2 2 1.06967439 -0.12803070 -397.57696774 -0.00000102 -0.00000005 0.28D-08 0.20D-07 0.82 6 3 3 1.06527822 -0.11790578 -397.52272577 -0.00000089 -0.00000004 0.20D-08 0.12D-07 0.82 7 1 1 1.06967678 -0.12803076 -397.57696780 -0.00000005 0.00000000 0.20D-09 0.14D-08 0.95 7 2 2 1.06967663 -0.12803075 -397.57696780 -0.00000006 0.00000000 0.23D-09 0.15D-08 0.95 7 3 3 1.06528051 -0.11790582 -397.52272581 -0.00000004 0.00000000 0.40D-09 0.71D-09 0.95 ===================================== Analysis of CPU times by interactions ------------------------------------- I S P I 1.1% S 0.0% 2.1% P 0.0% 2.1% 30.5% Initialization: 6.3% Other: 57.9% Total CPU: 1.0 seconds ===================================== Wavefunction saved on 4010.1 Reference coefficients greater than 0.0500000 --------------------------------------------- 2022 0.7687970 -0.1794221 0.5479551 2220 -0.2290145 0.7555090 0.5479552 2202 -0.5397828 -0.5760867 0.5479551 0222 -0.0000005 0.0000005 -0.1948217 Coefficients of singly external configurations greater than 0.0500000 --------------------------------------------------------------------- -2+- 1.7 0.0198932 0.1020673 0.0135623 -+-2 1.4 -0.0983407 -0.0338062 0.0135626 -+2- 1.6 -0.0732163 0.0738438 0.0135624 +--2 1.4 -0.0593407 -0.0110653 -0.0234918 +2-- 1.7 0.0200877 0.0569223 -0.0234921 Coefficients of doubly external configurations greater than 0.0500000 --------------------------------------------------------------------- PAIR I J -> K L NP SYM REF COEFFICIENTS 6 2.5 2.5 5.1 5.1 1 1 3 -0.00296075 0.00975823 -0.06391753 6 2.5 2.5 1.6 1.6 1 1 3 -0.00145803 -0.00384810 -0.05734849 6 2.5 2.5 1.7 1.7 1 1 3 0.00334481 -0.00238997 -0.05734667 5 2.5 2.5 5.1 5.1 1 1 1 0.05375541 0.01629380 0.00000121 4 2.3 2.3 6.1 6.1 1 1 1 0.01073734 -0.03542279 0.05302216 4 2.3 2.3 1.4 1.4 1 1 1 0.01073614 -0.03541757 0.05301349 RESULTS FOR STATE 1.1 ===================== Coefficient of reference function: C(0) =-0.92528405 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.09193624 0.00000000 -0.01007746 Singles 0.02947870 -0.03960624 -0.03713922 Pairs 0.04660390 -0.08842451 -0.08081407 Total 1.16801884 -0.12803076 -0.12803076 --------------------------------------------------- Reference energy -397.44893705 Nuclear energy 0.00000000 Kinetic energy 397.58192344 One electron energy -549.27189707 Two electron energy 151.69492927 Virial quotient -0.99998754 Correlation energy -0.12803076 !MRCI STATE 1.1 ENERGY -397.57696780 Cluster corrected energies -397.58588857 (Davidson) -397.58588857 (externals) -397.58304952 (Pople) -397.58304952 (externals) !MRCI STATE 1.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye RESULTS FOR STATE 2.1 ===================== Coefficient of reference function: C(0) = 0.92528412 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.09193624 0.00000000 -0.01007746 Singles 0.02947813 -0.03960583 -0.03713910 Pairs 0.04660430 -0.08842493 -0.08081419 Total 1.16801867 -0.12803075 -0.12803075 --------------------------------------------------- Reference energy -397.44893705 Nuclear energy 0.00000000 Kinetic energy 397.58192702 One electron energy -549.27189266 Two electron energy 151.69492486 Virial quotient -0.99998753 Correlation energy -0.12803075 !MRCI STATE 2.1 ENERGY -397.57696780 Cluster corrected energies -397.58588855 (Davidson) -397.58588855 (externals) -397.58304951 (Pople) -397.58304951 (externals) !MRCI STATE 2.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye RESULTS FOR STATE 3.1 ===================== Coefficient of reference function: C(0) = 0.96880327 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.00014928 0.00000000 -0.00001652 Singles 0.00679691 -0.00664884 -0.00699311 Pairs 0.05849334 -0.11125698 -0.11089619 Total 1.06543953 -0.11790582 -0.11790582 --------------------------------------------------- Reference energy -397.40481999 Nuclear energy 0.00000000 Kinetic energy 397.54169307 One electron energy -549.10745840 Two electron energy 151.58473259 Virial quotient -0.99995229 Correlation energy -0.11790582 !MRCI STATE 3.1 ENERGY -397.52272581 Cluster corrected energies -397.53042276 (Davidson) -397.53042276 (externals) -397.52796607 (Pople) -397.52796607 (externals) !MRCI STATE 3.1 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 28 2.82 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 3010 3040 3060 3070 3042 3062 3072 4010 MRCI MRCI MRCI MRCI MRCI MRCI MRCI MRCI 2 4 0.25 700 1000 2100 2140 GEOM BASIS RHF MCSCF PROGRAMS * TOTAL CI CI CI CI CI CI CI CI MULTI RHF-SCF CPU TIMES * 5.02 1.04 0.08 0.08 0.09 0.08 0.09 0.08 0.13 0.27 0.18 REAL TIME * 14.42 SEC DISK USED * 8.31 MB ********************************************************************************************************************************** SETTING ED = -397.57696780 AU SETTING ES = -397.52272581 AU 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 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: 4 Triplet Maximum shell inside CICON 4 Maximum number of shells reduced from 4 to 3 Maximum number of spin couplings: 9 Reference space: 1 conf 1 CSFs N elec internal: 6 conf 6 CSFs N-1 el internal: 14 conf 22 CSFs N-2 el internal: 8 conf 28 CSFs Number of electrons in valence space: 6 Maximum number of open shell orbitals in reference space: 2 Maximum number of open shell orbitals in internal spaces: 6 Number of core orbitals: 5 ( 2 1 1 0 1 0 0 ) Number of active orbitals: 4 ( 1 1 1 0 1 0 0 ) Number of external orbitals: 43 ( 16 7 7 2 7 2 2 ) Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 1 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -397.50144115 Number of blocks in overlap matrix: 13 Smallest eigenvalue: 0.10D+01 Number of N-2 electron functions: 13 Number of N-1 electron functions: 22 Number of internal configurations: 1 Number of singly external configurations: 127 Number of doubly external configurations: 1723 Total number of contracted configurations: 1851 Total number of uncontracted configurations: 4025 Diagonal Coupling coefficients finished. Storage: 1306 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 1 passes. Storage: 4164 words, CPU-time: 0.00 seconds. ITER. STATE ROOT NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.00000000 0.00000000 -397.50144115 0.00000000 -0.13412611 0.33D-01 0.46D-01 0.05 2 1 1 1.06390543 -0.12049778 -397.62193893 -0.12049778 -0.00185492 0.63D-03 0.43D-03 0.09 3 1 1 1.06505735 -0.12256044 -397.62400159 -0.00206265 -0.00004182 0.15D-04 0.10D-04 0.11 4 1 1 1.06568118 -0.12260991 -397.62405106 -0.00004947 -0.00000095 0.20D-06 0.23D-06 0.15 5 1 1 1.06574312 -0.12261096 -397.62405211 -0.00000105 -0.00000003 0.88D-08 0.61D-08 0.19 6 1 1 1.06574895 -0.12261099 -397.62405214 -0.00000003 0.00000000 0.40D-09 0.21D-09 0.20 ===================================== Analysis of CPU times by interactions ------------------------------------- I S P I 0.0% S 0.0% 5.0% P 5.0% 5.0% 10.0% Initialization: 25.0% Other: 50.0% Total CPU: 0.2 seconds ===================================== Wavefunction saved on 4042.1 Reference coefficients greater than 0.0500000 --------------------------------------------- 2++2 0.9686626 Coefficients of singly external configurations greater than 0.0500000 --------------------------------------------------------------------- +-+2 6.1 -0.0632157 +022 1.4 -0.0516155 +202 1.4 0.0516155 +-2+ 1.7 0.0506563 +2-+ 1.6 -0.0506560 Coefficients of doubly external configurations greater than 0.0500000 --------------------------------------------------------------------- PAIR I J -> K L NP SYM REF COEFFICIENTS 2 2.5 2.5 5.1 5.1 1 1 1 -0.05554755 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 0.96866263 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.00000000 0.00000000 0.00000000 Singles 0.02636446 -0.03782912 -0.03852865 Pairs 0.03938449 -0.08478188 -0.08408235 Total 1.06574895 -0.12261099 -0.12261099 --------------------------------------------------- Reference energy -397.50144115 Nuclear energy 0.00000000 Kinetic energy 397.61861788 One electron energy -549.38668265 Two electron energy 151.76263051 Virial quotient -1.00001367 Correlation energy -0.12261099 !CI(SD) STATE 1.4 ENERGY -397.62405214 Cluster corrected energies -397.63211369 (Davidson) -397.63211369 (externals) -397.62807857 (Pople) -397.62807857 (externals) !CI(SD) STATE 1.4 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 29 2.84 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 3010 3040 3060 3070 3042 3062 3072 4010 4042 MRCI MRCI MRCI MRCI MRCI MRCI MRCI MRCI MRCI 2 4 0.25 700 1000 2100 2140 GEOM BASIS RHF MCSCF PROGRAMS * TOTAL CI CI CI CI CI CI CI CI CI MULTI CPU TIMES * 5.25 0.23 1.04 0.08 0.08 0.09 0.08 0.09 0.08 0.13 0.27 REAL TIME * 14.84 SEC DISK USED * 8.31 MB ********************************************************************************************************************************** SETTING EP = -397.62405214 AU 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 6 Triplet Maximum shell inside CICON 4 Maximum number of shells reduced from 4 to 3 Maximum number of spin couplings: 9 Reference space: 1 conf 1 CSFs N elec internal: 6 conf 6 CSFs N-1 el internal: 14 conf 22 CSFs N-2 el internal: 8 conf 28 CSFs Number of electrons in valence space: 6 Maximum number of open shell orbitals in reference space: 2 Maximum number of open shell orbitals in internal spaces: 6 Number of core orbitals: 5 ( 2 1 1 0 1 0 0 ) Number of active orbitals: 4 ( 1 1 1 0 1 0 0 ) Number of external orbitals: 43 ( 16 7 7 2 7 2 2 ) Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 1 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -397.50144115 Number of blocks in overlap matrix: 13 Smallest eigenvalue: 0.10D+01 Number of N-2 electron functions: 13 Number of N-1 electron functions: 22 Number of internal configurations: 1 Number of singly external configurations: 127 Number of doubly external configurations: 1723 Total number of contracted configurations: 1851 Total number of uncontracted configurations: 4025 Diagonal Coupling coefficients finished. Storage: 1306 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 1 passes. Storage: 4164 words, CPU-time: 0.00 seconds. ITER. STATE ROOT NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.00000000 0.00000000 -397.50144115 0.00000000 -0.13379338 0.33D-01 0.46D-01 0.04 2 1 1 1.06380638 -0.12052522 -397.62196637 -0.12052522 -0.00181883 0.62D-03 0.42D-03 0.08 3 1 1 1.06506511 -0.12256060 -397.62400174 -0.00203537 -0.00004175 0.15D-04 0.10D-04 0.11 4 1 1 1.06567855 -0.12260991 -397.62405106 -0.00004931 -0.00000095 0.20D-06 0.23D-06 0.13 5 1 1 1.06574381 -0.12261096 -397.62405211 -0.00000106 -0.00000002 0.87D-08 0.58D-08 0.17 6 1 1 1.06574888 -0.12261099 -397.62405214 -0.00000003 0.00000000 0.39D-09 0.20D-09 0.20 ===================================== Analysis of CPU times by interactions ------------------------------------- I S P I 0.0% S 0.0% 10.0% P 0.0% 5.0% 0.0% Initialization: 20.0% Other: 65.0% Total CPU: 0.2 seconds ===================================== Wavefunction saved on 4062.1 Reference coefficients greater than 0.0500000 --------------------------------------------- 2+2+ 0.9686627 Coefficients of singly external configurations greater than 0.0500000 --------------------------------------------------------------------- +-2+ 5.1 0.0658313 +220 1.6 0.0516156 +022 1.6 -0.0516149 -2++ 1.4 0.0515078 -+2+ 6.1 0.0515063 +-+2 1.7 0.0506557 RESULTS FOR STATE 1.6 ===================== Coefficient of reference function: C(0) = 0.96866266 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.00000000 0.00000000 0.00000000 Singles 0.02636436 -0.03782905 -0.03852864 Pairs 0.03938452 -0.08478195 -0.08408236 Total 1.06574888 -0.12261099 -0.12261099 --------------------------------------------------- Reference energy -397.50144115 Nuclear energy 0.00000000 Kinetic energy 397.61861706 One electron energy -549.38668149 Two electron energy 151.76262935 Virial quotient -1.00001367 Correlation energy -0.12261099 !CI(SD) STATE 1.6 ENERGY -397.62405214 Cluster corrected energies -397.63211368 (Davidson) -397.63211368 (externals) -397.62807856 (Pople) -397.62807856 (externals) !CI(SD) STATE 1.6 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 30 2.87 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 3010 3040 3060 3070 3042 3062 3072 4010 4042 4062 MRCI MRCI MRCI MRCI MRCI MRCI MRCI MRCI MRCI MRCI 2 4 0.25 700 1000 2100 2140 GEOM BASIS RHF MCSCF PROGRAMS * TOTAL CI CI CI CI CI CI CI CI CI CI CPU TIMES * 5.48 0.23 0.23 1.04 0.08 0.08 0.09 0.08 0.09 0.08 0.13 REAL TIME * 15.61 SEC DISK USED * 8.31 MB ********************************************************************************************************************************** 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Convergence thresholds: THRVAR = 1.00D-08 THRDEN = 1.00D-06 Number of optimized states: 1 Roots: 1 Number of reference states: 1 Roots: 1 Reference symmetry: 7 Triplet Maximum shell inside CICON 4 Maximum number of shells reduced from 4 to 3 Maximum number of spin couplings: 9 Reference space: 1 conf 1 CSFs N elec internal: 6 conf 6 CSFs N-1 el internal: 14 conf 22 CSFs N-2 el internal: 8 conf 28 CSFs Number of electrons in valence space: 6 Maximum number of open shell orbitals in reference space: 2 Maximum number of open shell orbitals in internal spaces: 6 Number of core orbitals: 5 ( 2 1 1 0 1 0 0 ) Number of active orbitals: 4 ( 1 1 1 0 1 0 0 ) Number of external orbitals: 43 ( 16 7 7 2 7 2 2 ) Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged) Coulomb and exchange operators available. No transformation done. Number of p-space configurations: 1 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -397.50144115 Number of blocks in overlap matrix: 13 Smallest eigenvalue: 0.10D+01 Number of N-2 electron functions: 13 Number of N-1 electron functions: 22 Number of internal configurations: 1 Number of singly external configurations: 127 Number of doubly external configurations: 1723 Total number of contracted configurations: 1851 Total number of uncontracted configurations: 4025 Diagonal Coupling coefficients finished. Storage: 1306 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 1 passes. Storage: 4164 words, CPU-time: 0.00 seconds. ITER. STATE ROOT NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.00000000 0.00000000 -397.50144115 0.00000000 -0.13354450 0.32D-01 0.46D-01 0.06 2 1 1 1.06372970 -0.12051512 -397.62195627 -0.12051512 -0.00182538 0.63D-03 0.42D-03 0.10 3 1 1 1.06506572 -0.12256022 -397.62400137 -0.00204510 -0.00004216 0.15D-04 0.10D-04 0.13 4 1 1 1.06567720 -0.12260992 -397.62405106 -0.00004969 -0.00000095 0.20D-06 0.23D-06 0.16 5 1 1 1.06574384 -0.12261097 -397.62405211 -0.00000105 -0.00000002 0.88D-08 0.56D-08 0.20 6 1 1 1.06574887 -0.12261099 -397.62405214 -0.00000003 0.00000000 0.39D-09 0.20D-09 0.22 ===================================== Analysis of CPU times by interactions ------------------------------------- I S P I 4.5% S 0.0% 4.5% P 0.0% 4.5% 9.1% Initialization: 22.7% Other: 54.5% Total CPU: 0.2 seconds ===================================== Wavefunction saved on 4072.1 Reference coefficients greater than 0.0500000 --------------------------------------------- 22++ 0.9686627 Coefficients of singly external configurations greater than 0.0500000 --------------------------------------------------------------------- +2-+ 5.1 0.0658310 +220 1.7 0.0516154 +202 1.7 -0.0516148 -++2 1.6 -0.0515079 -+2+ 1.4 0.0515076 -2++ 6.1 -0.0515062 RESULTS FOR STATE 1.7 ===================== Coefficient of reference function: C(0) = 0.96866266 Energy contributions of configuration classes Class Norm ECORR1 ECORR2 --------------------------------------------------- Internals 0.00000000 0.00000000 0.00000000 Singles 0.02636437 -0.03782905 -0.03852863 Pairs 0.03938451 -0.08478195 -0.08408236 Total 1.06574887 -0.12261099 -0.12261099 --------------------------------------------------- Reference energy -397.50144115 Nuclear energy 0.00000000 Kinetic energy 397.61861763 One electron energy -549.38668244 Two electron energy 151.76263030 Virial quotient -1.00001367 Correlation energy -0.12261099 !CI(SD) STATE 1.7 ENERGY -397.62405214 Cluster corrected energies -397.63211368 (Davidson) -397.63211368 (externals) -397.62807856 (Pople) -397.62807856 (externals) !CI(SD) STATE 1.7 DIPOLE MOMENTS: 0.00000000 0.00000000 0.00000000 a.u. 0.000000 0.000000 0.000000 Debye ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 31 2.89 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 3010 3040 3060 3070 3042 3062 3072 4010 4042 4062 MRCI MRCI MRCI MRCI MRCI MRCI MRCI MRCI MRCI MRCI 4072 MRCI 2 4 0.25 700 1000 2100 2140 GEOM BASIS RHF MCSCF PROGRAMS * TOTAL CI CI CI CI CI CI CI CI CI CI CPU TIMES * 5.74 0.26 0.23 0.23 1.04 0.08 0.08 0.09 0.08 0.09 0.08 REAL TIME * 16.49 SEC DISK USED * 8.31 MB ********************************************************************************************************************************** *** only triplet states, casscf PROGRAM * LS (Author: P. Palmieri, 1989) SPECIFIED COMPONENTS : X Y Z SYMMETRIES OF SO OPERATORS: 7 6 4 225064 TWO-ELECTRON SPIN-ORBIT INTEGRALS FOR X COMPONENT WRITTEN OUT IN 28 BLOCKS ON RECORD 1291.4 SYMMETRY ADAPTED ONE-ELECTRON SPIN-ORBIT INTEGRALS FOR X COMPONENT WRITTEN ON RECORD 1700.1 SYMMETRY ADAPTED TWO-ELECTRON SPIN-ORBIT INTEGRALS FOR X COMPONENT WRITTEN ON RECORD 1301.1 225064 TWO-ELECTRON SPIN-ORBIT INTEGRALS FOR Y COMPONENT WRITTEN OUT IN 28 BLOCKS ON RECORD 1292.4 SYMMETRY ADAPTED ONE-ELECTRON SPIN-ORBIT INTEGRALS FOR Y COMPONENT WRITTEN ON RECORD 1700.1 SYMMETRY ADAPTED TWO-ELECTRON SPIN-ORBIT INTEGRALS FOR Y COMPONENT WRITTEN ON RECORD 1302.1 225064 TWO-ELECTRON SPIN-ORBIT INTEGRALS FOR Z COMPONENT WRITTEN OUT IN 28 BLOCKS ON RECORD 1293.4 SYMMETRY ADAPTED ONE-ELECTRON SPIN-ORBIT INTEGRALS FOR Z COMPONENT WRITTEN ON RECORD 1700.1 SYMMETRY ADAPTED TWO-ELECTRON SPIN-ORBIT INTEGRALS FOR Z COMPONENT WRITTEN ON RECORD 1303.1 EVALUATION OF ONE-ELECTRON SPIN-ORBIT INTEGRALS REQUIRED 0.50 SEC OF CPU TIME EVALUATION OF TWO-ELECTRON SPIN-ORBIT INTEGRALS REQUIRED 2.73 SEC OF CPU TIME SORTING OF TWO-ELECTRON SPIN-ORBIT INTEGRALS REQUIRED 0.33 SEC OF CPU TIME TRANSFORMATION OF SPIN-ORBIT INTEGRALS TO SYMMETRY AO-BASIS REQUIRED 0.00 SEC OF CPU TIME ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 35 8.77 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 3010 3040 3060 3070 3042 3062 3072 4010 4042 4062 MRCI MRCI MRCI MRCI MRCI MRCI MRCI MRCI MRCI MRCI 4072 1700(1) 1301 1302 1303 MRCI OPER LSX2 LSY2 LSZ2 2 4 0.25 700 1000 2100 2140 GEOM BASIS RHF MCSCF PROGRAMS * TOTAL LSINT CI CI CI CI CI CI CI CI CI CPU TIMES * 9.32 3.58 0.26 0.23 0.23 1.04 0.08 0.08 0.09 0.08 0.09 REAL TIME * 29.31 SEC DISK USED * 19.88 MB ********************************************************************************************************************************** *** 3P states, casscf 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 ****************************** *** Spin-orbit calculation *** ****************************** Spin-orbit matrix elements ========================== Wavefunction restored from record 3042.1 Symmetry=4 S=1.0 NSTATE=1 Wavefunction restored from record 3062.1 Symmetry=6 S=1.0 NSTATE=1 Wavefunction restored from record 3072.1 Symmetry=7 S=1.0 NSTATE=1 >>> Hamiltonian transformed to symmetry adapted basis <<< Eigenvalues of the spin-orbit matrix .................................... Nr Sym E E-E0 E-E0 E-E(1) E-E(1) E-E(1) (au) (au) (cm-1) (au) (cm-1) (eV) 1 1 -397.50227343 -0.00083228 -182.66 0.00000000 0.00 0.0000 2 1 -397.50227343 -0.00083228 -182.66 0.00000000 0.00 0.0000 3 1 -397.49977659 0.00166456 365.33 0.00249684 547.99 0.0679 4 4 -397.50227343 -0.00083228 -182.66 0.00000000 0.00 0.0000 5 4 -397.50060887 0.00083228 182.66 0.00166456 365.33 0.0453 6 6 -397.50227343 -0.00083228 -182.66 0.00000000 0.00 0.0000 7 6 -397.50060887 0.00083228 182.66 0.00166456 365.33 0.0453 8 7 -397.50227343 -0.00083228 -182.66 0.00000000 0.00 0.0000 9 7 -397.50060887 0.00083228 182.66 0.00166456 365.33 0.0453 E0 = -397.50144115 is the energy of the lowest zeroth-order state E1 = -397.50227343 is the energy of the lowest SO-state Expectation values ............................ state: 1 2 3 4 5 6 7 8 value: 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 state: 9 value: 0.000000 Transition matrix elements with the ground state ........................................................... 1 2 3 4 5 6 7 8 Real Part (a.u.): 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Imag Part (a.u.): 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Abs. Value (a.u.): 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Abs. Value (Debye): 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 Real Part (a.u.): 0.000000 Imag Part (a.u.): 0.000000 Abs. Value (a.u.): 0.000000 Abs. Value (Debye): 0.000000 Expectation values ............................ state: 1 2 3 4 5 6 7 8 value: 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 state: 9 value: 0.000000 Transition matrix elements with the ground state ........................................................... 1 2 3 4 5 6 7 8 Real Part (a.u.): 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Imag Part (a.u.): 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Abs. Value (a.u.): 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Abs. Value (Debye): 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 Real Part (a.u.): 0.000000 Imag Part (a.u.): 0.000000 Abs. Value (a.u.): 0.000000 Abs. Value (Debye): 0.000000 Expectation values ............................ state: 1 2 3 4 5 6 7 8 value: 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 state: 9 value: 0.000000 Transition matrix elements with the ground state ........................................................... 1 2 3 4 5 6 7 8 Real Part (a.u.): 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Imag Part (a.u.): 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Abs. Value (a.u.): 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Abs. Value (Debye): 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 Real Part (a.u.): 0.000000 Imag Part (a.u.): 0.000000 Abs. Value (a.u.): 0.000000 Abs. Value (Debye): 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 35 8.77 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 3010 3040 3060 3070 3042 3062 3072 4010 4042 4062 MRCI MRCI MRCI MRCI MRCI MRCI MRCI MRCI MRCI MRCI 4072 1700(1) 1301 1302 1303 MRCI OPER LSX2 LSY2 LSZ2 2 4 0.25 700 1000 2100 2140 GEOM BASIS RHF MCSCF PROGRAMS * TOTAL CI LSINT CI CI CI CI CI CI CI CI CPU TIMES * 9.72 0.39 3.58 0.26 0.23 0.23 1.04 0.08 0.08 0.09 0.08 REAL TIME * 32.46 SEC DISK USED * 19.88 MB ********************************************************************************************************************************** *** 3P states, mrci 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 ****************************** *** Spin-orbit calculation *** ****************************** Spin-orbit matrix elements ========================== Wavefunction restored from record 4042.1 Symmetry=4 S=1.0 NSTATE=1 Wavefunction restored from record 4062.1 Symmetry=6 S=1.0 NSTATE=1 Wavefunction restored from record 4072.1 Symmetry=7 S=1.0 NSTATE=1 >>> Hamiltonian transformed to symmetry adapted basis <<< Eigenvalues of the spin-orbit matrix .................................... Nr Sym E E-E0 E-E0 E-E(1) E-E(1) E-E(1) (au) (au) (cm-1) (au) (cm-1) (eV) 1 1 -397.62484589 -0.00079374 -174.21 0.00000000 0.00 0.0000 2 1 -397.62484589 -0.00079374 -174.21 0.00000000 0.00 0.0000 3 1 -397.62246466 0.00158749 348.41 0.00238123 522.62 0.0648 4 4 -397.62484589 -0.00079374 -174.21 0.00000000 0.00 0.0000 5 4 -397.62325840 0.00079374 174.21 0.00158749 348.41 0.0432 6 6 -397.62484589 -0.00079374 -174.21 0.00000000 0.00 0.0000 7 6 -397.62325840 0.00079374 174.21 0.00158749 348.41 0.0432 8 7 -397.62484589 -0.00079374 -174.21 0.00000000 0.00 0.0000 9 7 -397.62325840 0.00079374 174.21 0.00158749 348.41 0.0432 E0 = -397.62405214 is the energy of the lowest zeroth-order state E1 = -397.62484589 is the energy of the lowest SO-state ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 35 8.77 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 3010 3040 3060 3070 3042 3062 3072 4010 4042 4062 MRCI MRCI MRCI MRCI MRCI MRCI MRCI MRCI MRCI MRCI 4072 1700(1) 1301 1302 1303 MRCI OPER LSX2 LSY2 LSZ2 2 4 0.25 700 1000 2100 2140 GEOM BASIS RHF MCSCF PROGRAMS * TOTAL CI CI LSINT CI CI CI CI CI CI CI CPU TIMES * 10.11 0.38 0.39 3.58 0.26 0.23 0.23 1.04 0.08 0.08 0.09 REAL TIME * 34.00 SEC DISK USED * 19.88 MB ********************************************************************************************************************************** *** 3P, 1D, 1S states, casscf 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 ****************************** *** Spin-orbit calculation *** ****************************** Spin-orbit matrix elements ========================== Wavefunction restored from record 3010.1 Symmetry=1 S=0.0 NSTATE=3 Wavefunction restored from record 3040.1 Symmetry=4 S=0.0 NSTATE=1 Wavefunction restored from record 3060.1 Symmetry=6 S=0.0 NSTATE=1 Wavefunction restored from record 3070.1 Symmetry=7 S=0.0 NSTATE=1 Wavefunction restored from record 3042.1 Symmetry=4 S=1.0 NSTATE=1 Wavefunction restored from record 3062.1 Symmetry=6 S=1.0 NSTATE=1 Wavefunction restored from record 3072.1 Symmetry=7 S=1.0 NSTATE=1 >>> Hamiltonian transformed to symmetry adapted basis <<< Eigenvalues of the spin-orbit matrix .................................... Nr Sym E E-E0 E-E0 E-E(1) E-E(1) E-E(1) (au) (au) (cm-1) (au) (cm-1) (eV) 1 1 -397.50229894 -0.00085779 -188.26 0.00000000 0.00 0.0000 2 1 -397.50229894 -0.00085779 -188.26 0.00000000 0.00 0.0000 3 1 -397.49983195 0.00160920 353.18 0.00246698 541.44 0.0671 4 1 -397.44891154 0.05252961 11528.92 0.05338740 11717.18 1.4527 5 1 -397.44891154 0.05252961 11528.92 0.05338740 11717.18 1.4527 6 1 -397.40476463 0.09667652 21218.04 0.09753431 21406.31 2.6540 7 4 -397.50229894 -0.00085779 -188.26 0.00000000 0.00 0.0000 8 4 -397.50060887 0.00083228 182.66 0.00169007 370.93 0.0460 9 4 -397.44891154 0.05252961 11528.92 0.05338740 11717.18 1.4527 10 6 -397.50229894 -0.00085779 -188.26 0.00000000 0.00 0.0000 11 6 -397.50060887 0.00083228 182.66 0.00169007 370.93 0.0460 12 6 -397.44891154 0.05252961 11528.92 0.05338740 11717.18 1.4527 13 7 -397.50229894 -0.00085779 -188.26 0.00000000 0.00 0.0000 14 7 -397.50060887 0.00083228 182.66 0.00169007 370.93 0.0460 15 7 -397.44891154 0.05252961 11528.92 0.05338740 11717.18 1.4527 E0 = -397.50144115 is the energy of the lowest zeroth-order state E1 = -397.50229894 is the energy of the lowest SO-state ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 35 8.77 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 3010 3040 3060 3070 3042 3062 3072 4010 4042 4062 MRCI MRCI MRCI MRCI MRCI MRCI MRCI MRCI MRCI MRCI 4072 1700(1) 1301 1302 1303 MRCI OPER LSX2 LSY2 LSZ2 2 4 0.25 700 1000 2100 2140 GEOM BASIS RHF MCSCF PROGRAMS * TOTAL CI CI CI LSINT CI CI CI CI CI CI CPU TIMES * 10.88 0.78 0.38 0.39 3.58 0.26 0.23 0.23 1.04 0.08 0.08 REAL TIME * 37.12 SEC DISK USED * 19.88 MB ********************************************************************************************************************************** *** only triplet states, use mrci energies and casscf SO-matrix elements SETTING HLSDIAG(1) = -397.57696780 AU SETTING HLSDIAG(2) = -397.57696780 AU SETTING HLSDIAG(3) = -397.52272581 AU SETTING HLSDIAG(4) = -397.57696780 AU SETTING HLSDIAG(5) = -397.57696780 AU SETTING HLSDIAG(6) = -397.57696780 AU SETTING HLSDIAG(7) = -397.62405214 AU SETTING HLSDIAG(8) = -397.62405214 AU SETTING HLSDIAG(9) = -397.62405214 AU 1PROGRAM * CI (Multireference internally contracted CI) Authors: H.-J. Werner, P.J. Knowles, 1987 Diagonal elements of H will be replaced by values from variable HLSDIAG ****************************** *** Spin-orbit calculation *** ****************************** Spin-orbit matrix elements ========================== Wavefunction restored from record 3010.1 Symmetry=1 S=0.0 NSTATE=3 Original energies: -397.448937 -397.448937 -397.404820 Replaced energies: -397.576968 -397.576968 -397.522726 Wavefunction restored from record 3040.1 Symmetry=4 S=0.0 NSTATE=1 Original energies: -397.448937 Replaced energies: -397.576968 Wavefunction restored from record 3060.1 Symmetry=6 S=0.0 NSTATE=1 Original energies: -397.448937 Replaced energies: -397.576968 Wavefunction restored from record 3070.1 Symmetry=7 S=0.0 NSTATE=1 Original energies: -397.448937 Replaced energies: -397.576968 Wavefunction restored from record 3042.1 Symmetry=4 S=1.0 NSTATE=1 Original energies: -397.501441 Replaced energies: -397.624052 Wavefunction restored from record 3062.1 Symmetry=6 S=1.0 NSTATE=1 Original energies: -397.501441 Replaced energies: -397.624052 Wavefunction restored from record 3072.1 Symmetry=7 S=1.0 NSTATE=1 Original energies: -397.501441 Replaced energies: -397.624052 >>> Hamiltonian transformed to symmetry adapted basis <<< Eigenvalues of the spin-orbit matrix .................................... Nr Sym E E-E0 E-E0 E-E(1) E-E(1) E-E(1) (au) (au) (cm-1) (au) (cm-1) (eV) 1 1 -397.62491281 -0.00086067 -188.90 0.00000000 0.00 0.0000 2 1 -397.62491281 -0.00086067 -188.90 0.00000000 0.00 0.0000 3 1 -397.62244034 0.00161181 353.75 0.00247248 542.65 0.0673 4 1 -397.57693941 0.04711273 10340.05 0.04797340 10528.94 1.3054 5 1 -397.57693941 0.04711273 10340.05 0.04797340 10528.94 1.3054 6 1 -397.52267306 0.10137908 22250.14 0.10223975 22439.03 2.7821 7 4 -397.62491281 -0.00086067 -188.90 0.00000000 0.00 0.0000 8 4 -397.62321986 0.00083228 182.66 0.00169295 371.56 0.0461 9 4 -397.57693941 0.04711273 10340.05 0.04797340 10528.94 1.3054 10 6 -397.62491281 -0.00086067 -188.90 0.00000000 0.00 0.0000 11 6 -397.62321986 0.00083228 182.66 0.00169295 371.56 0.0461 12 6 -397.57693941 0.04711273 10340.05 0.04797340 10528.94 1.3054 13 7 -397.62491281 -0.00086067 -188.90 0.00000000 0.00 0.0000 14 7 -397.62321986 0.00083228 182.66 0.00169295 371.56 0.0461 15 7 -397.57693941 0.04711273 10340.05 0.04797340 10528.94 1.3054 E0 = -397.62405214 is the energy of the lowest zeroth-order state E1 = -397.62491281 is the energy of the lowest SO-state ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 35 8.77 600 500 700 960 900 950 970 1000 1100 1400 BASINP VAR GEOM ABASIS SYMINP ZMAT AOBASIS BASIS S T 1410 1200 1210 1080 1600 129 1650 1300 1700 1380 V H0 H01 AOSYM SMH P2S MOLCAS ERIS OPER JKOP 3010 3040 3060 3070 3042 3062 3072 4010 4042 4062 MRCI MRCI MRCI MRCI MRCI MRCI MRCI MRCI MRCI MRCI 4072 1700(1) 1301 1302 1303 MRCI OPER LSX2 LSY2 LSZ2 2 4 0.25 700 1000 2100 2140 GEOM BASIS RHF MCSCF PROGRAMS * TOTAL CI CI CI CI LSINT CI CI CI CI CI CPU TIMES * 11.63 0.75 0.78 0.38 0.39 3.58 0.26 0.23 0.23 1.04 0.08 REAL TIME * 39.48 SEC DISK USED * 19.88 MB ********************************************************************************************************************************** CI(SD) CI(SD) CI(SD) MRCI MRCI MRCI CI(SD) CI(SD) CI(SD) CI(SD) -397.62405214 -397.62405214 -397.62405214 -397.52272581 -397.57696780 -397.57696780 -397.50144115 -397.50144115 -397.50144115 -397.44893705 ********************************************************************************************************************************** Variable memory released