Working directory : /tmp/user/molpro.waCl0sicO0/ Global scratch directory : /tmp/user/molpro.D3Bm2P4U3I/ Wavefunction directory : /home/user/wfu/ Main file repository : /tmp/user/molpro.waCl0sicO0/ id : gileadc Nodes nprocs ubuntu 1 Using customized tuning parameters: mindgm=1; mindgv=20; mindgc=4; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=df Variables initialized (1001), CPU time= 0.00 sec ***,BH singlet Sigma and Delta states r=2.1 geometry={b;h,b,r} {hf;occ,3;wf,6,1;} {multi; occ,3,1,1;frozen,1;wf,6,1;state,3;lquant,0,2,0;wf,6,4;lquant,2; tran,lz; expec2,lzlz;} ! Sigma states:- energies -25.20509620 -24.94085861 {ci;occ,3,1,1;core,1;wf,6,1;state,2,1,3;} ! Delta states:- energies -24.98625171 {ci;occ,3,1,1;core,1;wf,6,1;state,1,2;} ! Delta state:- xy component {ci;occ,3,1,1;core,1;wf,6,4;} Commands initialized (803), CPU time= 0.00 sec, 659 directives. Default parameters read. Elapsed time= 0.16 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2020.2 linked Dec 19 2020 12:44:58 ********************************************************************************************************************************** LABEL * BH singlet Sigma and Delta states 64 bit serial version DATE: 12-Jul-21 TIME: 01:58:56 ********************************************************************************************************************************** SHA1: 22bccd25a381dbf876c72b275da5fa87c949c8a9 ********************************************************************************************************************************** Memory per process: 32 MW Total memory per node: 32 MW GA preallocation disabled GA check disabled SETTING R = 2.10000000 Variable memory set to 32.0 MW Recomputing integrals since basis changed Using spherical harmonics Library entry B S cc-pVDZ selected for orbital group 1 Library entry B P cc-pVDZ selected for orbital group 1 Library entry B D cc-pVDZ selected for orbital group 1 Library entry H S cc-pVDZ selected for orbital group 2 Library entry H P cc-pVDZ 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 Orientation using atomic masses Molecule type: Linear Symmetry elements: X,Y Rotational constants: 443.8719898 443.8719898 0.0000000 GHz (calculated with average atomic masses) Point group C2v ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 B 5.00 0.000000000 0.000000000 -0.179106849 2 H 1.00 0.000000000 0.000000000 1.920893151 Bond lengths in Bohr (Angstrom) 1-2 2.100000000 ( 1.111272143) NUCLEAR CHARGE: 6 NUMBER OF PRIMITIVE AOS: 34 NUMBER OF SYMMETRY AOS: 33 NUMBER OF CONTRACTIONS: 19 ( 10A1 + 4B1 + 4B2 + 1A2 ) NUMBER OF INNER CORE ORBITALS: 0 ( 0A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF OUTER CORE ORBITALS: 1 ( 1A1 + 0B1 + 0B2 + 0A2 ) NUMBER OF VALENCE ORBITALS: 5 ( 3A1 + 1B1 + 1B2 + 0A2 ) NUCLEAR REPULSION ENERGY 2.38095238 EXTRA SYMMETRY OF AOS IN SYMMETRY 1: 1 1 1 1 1 1 2 1 1 1 Eigenvalues of metric 1 0.142E-01 0.388E-01 0.590E-01 0.149E+00 0.941E+00 0.100E+01 0.105E+01 0.114E+01 2 0.161E+00 0.450E+00 0.138E+01 0.201E+01 3 0.161E+00 0.450E+00 0.138E+01 0.201E+01 4 0.100E+01 Contracted 2-electron integrals neglected if value below 1.0D-11 AO integral compression algorithm 1 Integral accuracy 1.0D-11 0.262 MB (compressed) written to integral file (100.0%) NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 5956. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 5956 RECORD LENGTH: 524288 Memory used in sort: 0.56 MW SORT1 READ 6876. AND WROTE 4699. INTEGRALS IN 1 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.06 SEC SORT2 READ 4699. AND WROTE 5956. INTEGRALS IN 1 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.01 SEC FILE SIZES: FILE 1: 30.2 MBYTE, FILE 4: 4.2 MBYTE, TOTAL: 34.4 MBYTE OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 29.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM 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 PROGRAMS * TOTAL INT CPU TIMES * 0.33 0.17 REAL TIME * 2.67 SEC DISK USED * 34.71 MB ********************************************************************************************************************************** PROGRAM * RHF-SCF (CLOSED SHELL) Authors: W. Meyer, H.-J. Werner NUMBER OF ELECTRONS: 3+ 3- SPACE SYMMETRY=1 SPIN SYMMETRY: Singlet 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: 0.00 (CLOSED) 0.00 (OPEN) Number of closed-shell orbitals: 3 ( 3 0 0 0 ) Orbital guess generated from atomic densities. Full valence occupancy: 4 1 1 0 Molecular orbital dump at record 2100.2 ITERATION DDIFF GRAD ENERGY 2-EL.EN. DIPOLE MOMENTS DIIS ORB. 1 0.000D+00 0.000D+00 -25.10954984 19.790038 0.00000 0.00000 0.73301 0 start 2 0.000D+00 0.141D-01 -25.11757641 20.202531 0.00000 0.00000 0.76582 1 diag 3 0.465D-01 0.227D-02 -25.11783544 20.225886 0.00000 0.00000 0.77811 2 diag 4 0.101D-01 0.556D-03 -25.11785740 20.227489 0.00000 0.00000 0.78647 3 diag 5 0.414D-02 0.840D-04 -25.11785802 20.227451 0.00000 0.00000 0.78870 4 diag 6 0.722D-03 0.610D-05 -25.11785803 20.227460 0.00000 0.00000 0.78887 5 diag 7 0.483D-04 0.503D-06 -25.11785803 20.227461 0.00000 0.00000 0.78888 6 diag 8 0.460D-05 0.342D-07 -25.11785803 20.227461 0.00000 0.00000 0.78888 0 orth Final occupancy: 3 0 0 0 !RHF STATE 1.1 Energy -25.117858025470 Nuclear energy 2.38095238 One-electron energy -37.61254105 Two-electron energy 10.11373064 Virial quotient -0.99529679 !RHF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.78887689 Dipole moment /Debye 0.00000000 0.00000000 2.00499372 Orbital energies: 1.1 2.1 3.1 4.1 5.1 -7.672523 -0.679286 -0.340731 0.280127 0.367961 1.2 2.2 0.061257 0.500107 1.3 2.3 0.061257 0.500107 1.4 0.906480 HOMO 3.1 -0.340731 = -9.2718eV LUMO 1.2 0.061257 = 1.6669eV LUMO-HOMO 0.401989 = 10.9387eV ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 29.98 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM 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 4 2.75 700 1000 520 2100 GEOM BASIS MCVARS RHF PROGRAMS * TOTAL HF-SCF INT CPU TIMES * 0.44 0.11 0.17 REAL TIME * 2.96 SEC DISK USED * 34.71 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 frozen core orbitals: 1 ( 1 0 0 0 ) Number of active orbitals: 4 ( 2 1 1 0 ) Number of external orbitals: 14 ( 7 3 3 1 ) State symmetry 1 State symmetry 1: Projection for operator LZ squared value = 0 2 0 Number of electrons: 4 Spin symmetry=Singlet Space symmetry=1 Number of states: 3 Number of CSFs: 8 (10 determinants, 36 intermediate states) State symmetry 2 State symmetry 2: Projection for operator LZ squared value = 2 Number of electrons: 4 Spin symmetry=Singlet Space symmetry=4 Number of states: 1 Number of CSFs: 4 (10 determinants, 36 intermediate states) Valence orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) Frozen core orbitals read from record 2100.2 Type=RHF/CANONICAL (state 1.1) EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 0 1 1 1 1 1 1 2 1 1 Wavefunction dump at record 2140.2 Convergence thresholds 0.10E-04 (gradient) 0.10E-05 (energy) Weight factors for state symmetry 1: 0.25000 0.25000 0.25000 Weight factors for state symmetry 2: 0.25000 Number of orbital rotations: 20 ( 0 Core/Active 0 Core/Virtual 0 Active/Active 20 Active/Virtual) Total number of variables: 60 Second-order MCSCF: L-BFGS accelerated ITE MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 3 6 0 -24.84192704 -24.88035871 -0.03843167 0.13328695 0.00021623 0.00000000 0.30E+00 0.11 2 3 6 0 -24.87760918 -24.87791779 -0.00030861 0.01436770 0.00000558 0.00000000 0.25E-01 0.15 3 3 6 0 -24.87791963 -24.87791966 -0.00000003 0.00012813 0.00000006 0.00000000 0.23E-03 0.19 4 2 4 0 -24.87791966 -24.87791966 0.00000000 0.00000001 0.00000000 0.00000000 0.19E-07 0.23 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.54E-11) Final energy: -24.87791966 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -25.143456692325 Nuclear energy 2.38095238 Kinetic energy 25.23521007 One electron energy -37.61717123 Two electron energy 10.09276215 Virial ratio 1.99636407 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.74004571 Dipole moment /Debye 0.00000000 0.00000000 1.88088536 Results for state 2.1 ===================== !MCSCF STATE 2.1 Energy -24.871522125697 Nuclear energy 2.38095238 Kinetic energy 25.04572351 One electron energy -37.33693999 Two electron energy 10.08446548 Virial ratio 1.99304467 !MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.04677084 Dipole moment /Debye 0.00000000 0.00000000 -0.11887182 Results for state 3.1 ===================== !MCSCF STATE 3.1 Energy -24.580573090850 Nuclear energy 2.38095238 Kinetic energy 24.84009708 One electron energy -36.90916811 Two electron energy 9.94764264 Virial ratio 1.98955222 !MCSCF STATE 3.1 Dipole moment 0.00000000 0.00000000 0.51719908 Dipole moment /Debye 0.00000000 0.00000000 1.31450285 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -24.916126725115 Nuclear energy 2.38095238 Kinetic energy 25.03426534 One electron energy -37.35098928 Two electron energy 10.05391017 Virial ratio 1.99528092 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.26044604 Dipole moment /Debye 0.00000000 0.00000000 -0.66194444 State-averaged charge density matrix saved on record 2140.2 (density set 1) !MCSCF expec <1.1|DMZ|1.1> 0.740045705317 au = 1.880885363720 Debye !MCSCF trans <2.1|DMZ|1.1> 0.362757548990 au = 0.921977331361 Debye !MCSCF expec <2.1|DMZ|2.1> -0.046770836148 au = -0.118871821737 Debye !MCSCF trans <3.1|DMZ|1.1> 0.321397174128 au = 0.816856629820 Debye !MCSCF trans <3.1|DMZ|2.1> -1.272613318269 au = -3.234448557445 Debye !MCSCF expec <3.1|DMZ|3.1> 0.517199084740 au = 1.314502849795 Debye !MCSCF expec <1.4|DMZ|1.4> -0.260446036512 au = -0.661944437477 Debye !MCSCF expec <1.1|LZLZ|1.1> -0.000000000000 !MCSCF expec <2.1|LZLZ|2.1> -0.000000000000 !MCSCF expec <3.1|LZLZ|3.1> -0.000000000000 !MCSCF expec <1.4|LZLZ|1.4> 4.000000000000 Natural orbital dump (state averaged) at molpro section 2140.2 (Orbital set 2) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 30.00 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM 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 5 5.25 700 1000 520 2100 2140 GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL MULTI HF-SCF INT CPU TIMES * 0.70 0.25 0.11 0.17 REAL TIME * 3.31 SEC DISK USED * 35.52 MB ********************************************************************************************************************************** PROGRAM * 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: 2 Roots: 1 3 Number of reference states: 2 Roots: 1 3 Reference symmetry: 1 Singlet Number of electrons: 6 Maximum number of shells: 3 Maximum number of spin couplings: 2 Reference space: 8 conf 8 CSFs N elec internal: 19 conf 20 CSFs N-1 el internal: 16 conf 20 CSFs N-2 el internal: 10 conf 16 CSFs Number of electrons in valence space: 4 Maximum number of open shell orbitals in reference space: 2 Maximum number of open shell orbitals in internal spaces: 4 Number of core orbitals: 1 ( 1 0 0 0 ) Number of active orbitals: 4 ( 2 1 1 0 ) Number of external orbitals: 14 ( 7 3 3 1 ) Molecular orbitals read from record 2140.2 Type=MCSCF/NATURAL (state averaged) Valence orbitals related to previous ones by unitary transformation. Operators transformed. Number of p-space configurations: 3 Reference wavefunction optimized for reference space (refopt=1) State Reference Energy 1 -25.14345669 3 -24.87152213 2 -24.91612673 Number of blocks in overlap matrix: 8 Smallest eigenvalue: 0.15D-01 Number of N-2 electron functions: 16 Number of N-1 electron functions: 20 Number of internal configurations: 8 Number of singly external configurations: 76 Number of doubly external configurations: 456 Total number of contracted configurations: 540 Total number of uncontracted configurations: 540 Diagonal Coupling coefficients finished. Storage: 301795 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 1 passes. Storage: 301104 words, CPU-time: 0.00 seconds. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.00000000 0.00000000 -25.14345669 0.00000000 -0.05448391 0.15D-01 0.14D-01 0.01 1 2 3 1.00000000 0.00000000 -24.87152213 0.00000000 -0.06031041 0.17D-01 0.21D-01 0.01 2 1 1 1.03504028 -0.05968806 -25.20314476 -0.05968806 -0.00157020 0.31D-03 0.48D-03 0.01 2 2 2 1.04589662 -0.06627224 -24.93779437 -0.06627224 -0.00242661 0.75D-03 0.78D-03 0.01 3 1 1 1.03774678 -0.06144606 -25.20490275 -0.00175800 -0.00009447 0.24D-04 0.29D-04 0.02 3 2 2 1.05054344 -0.06900511 -24.94052724 -0.00273287 -0.00015959 0.82D-04 0.54D-04 0.02 4 1 1 1.03867284 -0.06156811 -25.20502481 -0.00012206 -0.00000746 0.17D-05 0.21D-05 0.02 4 2 2 1.05314720 -0.06923159 -24.94075371 -0.00022647 -0.00002082 0.11D-04 0.65D-05 0.02 5 1 1 1.03879370 -0.06157789 -25.20503458 -0.00000977 -0.00000053 0.12D-06 0.17D-06 0.03 5 2 2 1.05397188 -0.06926377 -24.94078589 -0.00003218 -0.00000378 0.16D-05 0.12D-05 0.03 6 1 1 1.03881490 -0.06157855 -25.20503524 -0.00000066 -0.00000004 0.83D-08 0.10D-07 0.04 6 2 2 1.05427987 -0.06926937 -24.94079149 -0.00000560 -0.00000152 0.71D-06 0.39D-06 0.04 7 1 1 1.03882432 -0.06157859 -25.20503528 -0.00000004 -0.00000000 0.52D-09 0.74D-09 0.05 7 2 3 1.05413947 -0.06926775 -24.94078988 0.00000161 -0.00000419 0.20D-05 0.11D-05 0.05 8 1 1 1.03882436 -0.06157859 -25.20503528 -0.00000000 -0.00000000 0.51D-09 0.75D-09 0.06 8 2 3 1.05436561 -0.06926970 -24.94079182 -0.00000195 -0.00000018 0.11D-06 0.41D-07 0.06 9 1 1 1.03882562 -0.06157859 -25.20503528 -0.00000000 -0.00000000 0.39D-09 0.59D-09 0.06 9 2 3 1.05442767 -0.06926993 -24.94079206 -0.00000023 -0.00000004 0.28D-07 0.99D-08 0.06 10 1 1 1.03882582 -0.06157859 -25.20503528 -0.00000000 -0.00000000 0.40D-09 0.59D-09 0.07 10 2 3 1.05449425 -0.06927000 -24.94079212 -0.00000007 -0.00000001 0.16D-08 0.27D-08 0.07 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.0% S 0.0% 0.0% P 0.0% 28.6% 42.9% Initialization: 14.3% Other: 14.3% Total CPU: 0.1 seconds ===================================== Reference coefficients greater than 0.0500000 ============================================= 2200 0.9534292 0.1700985 2020 -0.1422851 0.6547565 2002 -0.1422810 0.6546460 /\20 -0.0649848 -0.1518751 /\02 -0.0649853 -0.1518534 0022 0.0112387 -0.0798845 0220 -0.0476274 -0.0693370 0202 -0.0476277 -0.0693276 Coefficients of singly external configurations greater than 0.0500000 ===================================================================== 2\00 4.1 0.0369689 -0.0804059 20\0 3.2 0.0575570 -0.0096166 200\ 3.3 0.0575563 -0.0096150 Coefficients of fixed reference functions: ========================================== State Coefficients 1 0.981090 0.003564 2 -0.002532 0.973052 Coefficients of rotated reference functions: ============================================ State Coefficients 1 0.981096 0.000503 2 0.000503 0.973056 RESULTS FOR STATE 1.1 ====================== Coefficient of reference function: C(0) = 0.98108981 (fixed) 0.98113469 (relaxed) 0.98109615 (rotated) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00007857 0.00000044 -0.03140396 Singles 0.01787199 -0.02202938 -0.02226355 Pairs 0.02095689 -0.00692825 -0.00791108 Total 1.03890744 -0.02895719 -0.06157859 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -25.14345405 Nuclear energy 2.38095238 Kinetic energy 25.30099131 One electron energy -37.58029619 Two electron energy 9.99430853 Virial quotient -0.99620742 Correlation energy -0.06158123 !MRCI STATE 1.1 Energy -25.205035280802 Properties without orbital relaxation: !MRCI STATE 1.1 Dipole moment 0.00000000 0.00000000 0.62552766 Dipole moment /Debye 0.00000000 0.00000000 1.58982860 Cluster corrected energies -25.20743125 (Davidson, fixed reference) Cluster corrected energies -25.20742622 (Davidson, relaxed reference) Cluster corrected energies -25.20743125 (Davidson, rotated reference) Cluster corrected energies -25.20623281 (Pople, fixed reference) Cluster corrected energies -25.20623030 (Pople, relaxed reference) Cluster corrected energies -25.20623281 (Pople, rotated reference) RESULTS FOR STATE 3.1 ====================== Coefficient of reference function: C(0) = 0.97305250 (fixed) 0.97381821 (relaxed) 0.97305566 (rotated) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00156794 0.00000044 -0.00008078 Singles 0.02091737 -0.01882030 -0.01919167 Pairs 0.03366233 -0.05047299 -0.04999754 Total 1.05614764 -0.06929285 -0.06927000 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -24.87152477 Nuclear energy 2.38095238 Kinetic energy 25.06321475 One electron energy -37.23777265 Two electron energy 9.91602815 Virial quotient -0.99511545 Correlation energy -0.06926735 !MRCI STATE 3.1 Energy -24.940792121552 Properties without orbital relaxation: !MRCI STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.12820859 Dipole moment /Debye 0.00000000 0.00000000 -0.32585238 Cluster corrected energies -24.94468132 (Davidson, fixed reference) Cluster corrected energies -24.94456679 (Davidson, relaxed reference) Cluster corrected energies -24.94468132 (Davidson, rotated reference) Cluster corrected energies -24.94273519 (Pople, fixed reference) Cluster corrected energies -24.94267806 (Pople, relaxed reference) Cluster corrected energies -24.94273519 (Pople, rotated reference) !MRCI trans <3.1|DMZ|1.1> 0.410295126045 au = 1.042797886453 Debye ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 30.00 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM 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 5 5.25 700 1000 520 2100 2140 GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL CI MULTI HF-SCF INT CPU TIMES * 0.83 0.12 0.25 0.11 0.17 REAL TIME * 3.47 SEC DISK USED * 35.55 MB ********************************************************************************************************************************** PROGRAM * 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: 2 Number of reference states: 1 Roots: 2 Reference symmetry: 1 Singlet Number of electrons: 6 Maximum number of shells: 3 Maximum number of spin couplings: 2 Reference space: 8 conf 8 CSFs N elec internal: 19 conf 20 CSFs N-1 el internal: 16 conf 20 CSFs N-2 el internal: 10 conf 16 CSFs Number of electrons in valence space: 4 Maximum number of open shell orbitals in reference space: 2 Maximum number of open shell orbitals in internal spaces: 4 Number of core orbitals: 1 ( 1 0 0 0 ) Number of active orbitals: 4 ( 2 1 1 0 ) Number of external orbitals: 14 ( 7 3 3 1 ) 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 2 -24.91612673 1 -25.14345669 Number of blocks in overlap matrix: 6 Smallest eigenvalue: 0.22D+00 Number of N-2 electron functions: 10 Number of N-1 electron functions: 20 Number of internal configurations: 8 Number of singly external configurations: 76 Number of doubly external configurations: 274 Total number of contracted configurations: 358 Total number of uncontracted configurations: 540 Diagonal Coupling coefficients finished. Storage: 301449 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 1 passes. Storage: 300954 words, CPU-time: 0.00 seconds. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 2 1.00000000 0.00000000 -24.91612673 0.00000000 -0.06697092 0.27D-01 0.18D-01 0.01 2 1 2 1.04707429 -0.06848917 -24.98461590 -0.06848917 -0.00130893 0.38D-03 0.33D-03 0.01 3 1 2 1.05044362 -0.06992092 -24.98604764 -0.00143174 -0.00005121 0.16D-04 0.14D-04 0.02 4 1 2 1.05093271 -0.06998188 -24.98610860 -0.00006096 -0.00000223 0.76D-06 0.54D-06 0.02 5 1 2 1.05098861 -0.06998447 -24.98611120 -0.00000260 -0.00000007 0.25D-07 0.19D-07 0.03 6 1 2 1.05099214 -0.06998456 -24.98611128 -0.00000009 -0.00000000 0.81D-09 0.58D-09 0.03 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.0% S 0.0% 33.3% P 0.0% 33.3% 0.0% Initialization: 33.3% Other: 0.0% Total CPU: 0.0 seconds ===================================== Reference coefficients greater than 0.0500000 ============================================= 2020 -0.6771211 2002 0.6770734 /\20 0.1176548 /\02 -0.1176427 0220 0.0586463 0202 -0.0586401 Coefficients of singly external configurations greater than 0.0500000 ===================================================================== 2\00 8.1 -0.0894728 \0/\ 1.4 -0.0727808 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 2 1.3 1.3 2.2 2.2 1 1 1 0.05243472 2 1.3 1.3 2.3 2.3 1 1 1 -0.05242528 RESULTS FOR STATE 2.1 ====================== Coefficient of reference function: C(0) = 0.97494455 (fixed) 0.97543934 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00101526 0.00000000 -0.00006754 Singles 0.02957409 -0.03439800 -0.03466224 Pairs 0.02146982 -0.03558655 -0.03525478 Total 1.05205918 -0.06998455 -0.06998456 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -24.91612673 Nuclear energy 2.38095238 Kinetic energy 25.09548675 One electron energy -37.31047079 Two electron energy 9.94340713 Virial quotient -0.99564163 Correlation energy -0.06998456 !MRCI STATE 2.1 Energy -24.986111282925 Properties without orbital relaxation: !MRCI STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.30246205 Dipole moment /Debye 0.00000000 0.00000000 -0.76873150 Cluster corrected energies -24.98975462 (Davidson, fixed reference) Cluster corrected energies -24.98967995 (Davidson, relaxed reference) Cluster corrected energies -24.98793172 (Pople, fixed reference) Cluster corrected energies -24.98789446 (Pople, relaxed reference) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 30.00 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM 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 5 5.25 700 1000 520 2100 2140 GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL CI CI MULTI HF-SCF INT CPU TIMES * 0.91 0.08 0.12 0.25 0.11 0.17 REAL TIME * 3.56 SEC DISK USED * 35.55 MB ********************************************************************************************************************************** PROGRAM * 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 Number of electrons: 6 Maximum number of shells: 3 Maximum number of spin couplings: 2 Reference space: 3 conf 4 CSFs N elec internal: 19 conf 20 CSFs N-1 el internal: 16 conf 20 CSFs N-2 el internal: 8 conf 14 CSFs Number of electrons in valence space: 4 Maximum number of open shell orbitals in reference space: 4 Maximum number of open shell orbitals in internal spaces: 4 Number of core orbitals: 1 ( 1 0 0 0 ) Number of active orbitals: 4 ( 2 1 1 0 ) Number of external orbitals: 14 ( 7 3 3 1 ) 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 -24.91612673 Number of blocks in overlap matrix: 6 Smallest eigenvalue: 0.22D+00 Number of N-2 electron functions: 10 Number of N-1 electron functions: 20 Number of internal configurations: 4 Number of singly external configurations: 64 Number of doubly external configurations: 249 Total number of contracted configurations: 317 Total number of uncontracted configurations: 392 Diagonal Coupling coefficients finished. Storage: 301339 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 1 passes. Storage: 301003 words, CPU-time: 0.00 seconds. ITER. STATE ROOT SQ.NORM CORR.ENERGY TOTAL ENERGY ENERGY CHANGE DEN1 VAR(S) VAR(P) TIME 1 1 1 1.00000000 0.00000000 -24.91612673 0.00000000 -0.06783845 0.28D-01 0.18D-01 0.01 2 1 1 1.04708257 -0.06837183 -24.98449855 -0.06837183 -0.00143231 0.46D-03 0.35D-03 0.02 3 1 1 1.05043618 -0.06991537 -24.98604209 -0.00154354 -0.00005694 0.16D-04 0.16D-04 0.02 4 1 1 1.05093679 -0.06998197 -24.98610870 -0.00006660 -0.00000221 0.65D-06 0.58D-06 0.02 5 1 1 1.05099036 -0.06998448 -24.98611121 -0.00000251 -0.00000007 0.19D-07 0.20D-07 0.03 6 1 1 1.05099276 -0.06998456 -24.98611128 -0.00000008 -0.00000000 0.54D-09 0.65D-09 0.03 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.0% S 0.0% 0.0% P 0.0% 0.0% 33.3% Initialization: 33.3% Other: 33.3% Total CPU: 0.0 seconds ===================================== Reference coefficients greater than 0.0500000 ============================================= 20/\ 0.9575599 /\/\ -0.1663800 02/\ -0.0829344 Coefficients of singly external configurations greater than 0.0500000 ===================================================================== 2\00 1.4 0.0894754 \0/\ 8.1 -0.0727819 Coefficients of doubly external configurations greater than 0.0500000 ===================================================================== PAIR I J -> K L NP SYM REF COEFFICIENTS 10 1.3 1.2 2.3 2.2 1 4 1 -0.05242688 RESULTS FOR STATE 1.4 ====================== Coefficient of reference function: C(0) = 0.97494425 (fixed) 0.97543905 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00101529 0.00000000 -0.00006754 Singles 0.02957575 -0.03439857 -0.03466241 Pairs 0.02146878 -0.03558599 -0.03525461 Total 1.05205982 -0.06998456 -0.06998456 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -24.91612673 Nuclear energy 2.38095238 Kinetic energy 25.09551342 One electron energy -37.31051717 Two electron energy 9.94345351 Virial quotient -0.99564057 Correlation energy -0.06998456 !MRCI STATE 1.4 Energy -24.986111283289 Properties without orbital relaxation: !MRCI STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.30246505 Dipole moment /Debye 0.00000000 0.00000000 -0.76873912 Cluster corrected energies -24.98975467 (Davidson, fixed reference) Cluster corrected energies -24.98967999 (Davidson, relaxed reference) Cluster corrected energies -24.98793174 (Pople, fixed reference) Cluster corrected energies -24.98789448 (Pople, relaxed reference) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 21 30.00 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM 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 5 5.25 700 1000 520 2100 2140 GEOM BASIS MCVARS RHF MCSCF PROGRAMS * TOTAL CI CI CI MULTI HF-SCF INT CPU TIMES * 0.98 0.07 0.08 0.12 0.25 0.11 0.17 REAL TIME * 3.65 SEC DISK USED * 35.55 MB ********************************************************************************************************************************** CI/cc-pVDZ energy= -24.986111283289 CI CI CI MULTI HF-SCF -24.98611128 -24.98611128 -24.94079212 -24.91612673 -25.11785803 ********************************************************************************************************************************** Molpro calculation terminated