Working directory : /tmp/user/molpro.A4cv0bI1yZ/ Global scratch directory : /tmp/user/molpro.qR2lC0x3Iu/ Wavefunction directory : /home/user/wfu/ Main file repository : /tmp/user/molpro.A4cv0bI1yZ/ 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= 0.01 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;wf,6,4; 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= 0.01 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: 02:03:45 ********************************************************************************************************************************** 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: 0.00 SEC SORT2 READ 4699. AND WROTE 5956. INTEGRALS IN 1 RECORDS. CPU TIME: 0.01 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 * 0.54 0.27 REAL TIME * 0.75 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 * 0.67 0.14 0.27 REAL TIME * 0.93 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 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 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 -24.92430043 -24.96563597 -0.04133554 0.13654424 0.00070378 0.00000000 0.32E+00 0.04 2 3 6 0 -24.96280407 -24.96311274 -0.00030867 0.01526977 0.00006307 0.00000000 0.24E-01 0.08 3 3 6 0 -24.96311454 -24.96311457 -0.00000002 0.00013287 0.00000056 0.00000000 0.22E-03 0.12 4 2 4 0 -24.96311457 -24.96311457 0.00000000 0.00000001 0.00000000 0.00000000 0.18E-07 0.16 CONVERGENCE REACHED! Final gradient: 0.00000000 ( 0.10E-09) Final energy: -24.96311457 Results for state 1.1 ===================== !MCSCF STATE 1.1 Energy -25.144940207013 Nuclear energy 2.38095238 Kinetic energy 25.24403539 One electron energy -37.60116193 Two electron energy 10.07526934 Virial ratio 1.99607451 !MCSCF STATE 1.1 Dipole moment 0.00000000 0.00000000 0.50981353 Dipole moment /Debye 0.00000000 0.00000000 1.29573187 Results for state 2.1 ===================== !MCSCF STATE 2.1 Energy -24.918083838003 Nuclear energy 2.38095238 Kinetic energy 25.04024338 One electron energy -37.35934618 Two electron energy 10.06030996 Virial ratio 1.99512147 !MCSCF STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.24412034 Dipole moment /Debye 0.00000000 0.00000000 -0.62045137 Results for state 3.1 ===================== !MCSCF STATE 3.1 Energy -24.871350378072 Nuclear energy 2.38095238 Kinetic energy 25.05440734 One electron energy -37.34661993 Two electron energy 10.09431717 Virial ratio 1.99269362 !MCSCF STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.01974040 Dipole moment /Debye 0.00000000 0.00000000 -0.05017181 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -24.918083838015 Nuclear energy 2.38095238 Kinetic energy 25.04024338 One electron energy -37.35934618 Two electron energy 10.06030996 Virial ratio 1.99512147 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.24412034 Dipole moment /Debye 0.00000000 0.00000000 -0.62045137 State-averaged charge density matrix saved on record 2140.2 (density set 1) !MCSCF expec <1.1|DMZ|1.1> 0.509813530959 au = 1.295731874016 Debye !MCSCF expec <2.1|DMZ|2.1> -0.244120339199 au = -0.620451371701 Debye !MCSCF trans <3.1|DMZ|1.1> 0.335414194410 au = 0.852482008229 Debye !MCSCF expec <3.1|DMZ|3.1> -0.019740401806 au = -0.050171810423 Debye !MCSCF expec <1.4|DMZ|1.4> -0.244120339199 au = -0.620451371701 Debye !MCSCF trans <1.4|LZ|2.1> -2.000000000000i !MCSCF expec <1.1|LZLZ|1.1> -0.000000000000 !MCSCF expec <2.1|LZLZ|2.1> 4.000000000000 !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 * 0.93 0.26 0.14 0.27 REAL TIME * 1.25 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 -25.14494021 3 -24.87135038 2 -24.91808384 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 -25.14494021 -0.00000000 -0.05317849 0.14D-01 0.14D-01 0.01 1 2 3 1.00000000 0.00000000 -24.87135038 0.00000000 -0.06074519 0.19D-01 0.21D-01 0.01 2 1 1 1.03338492 -0.05850011 -25.20344032 -0.05850011 -0.00134421 0.18D-03 0.44D-03 0.02 2 2 2 1.04807921 -0.06663295 -24.93798333 -0.06663295 -0.00237025 0.67D-03 0.80D-03 0.02 3 1 1 1.03601535 -0.06004353 -25.20498374 -0.00154342 -0.00007971 0.14D-04 0.27D-04 0.02 3 2 2 1.05249351 -0.06925716 -24.94060754 -0.00262421 -0.00016560 0.84D-04 0.57D-04 0.02 4 1 1 1.03665954 -0.06014619 -25.20508640 -0.00010266 -0.00000679 0.15D-05 0.20D-05 0.03 4 2 2 1.05514573 -0.06947433 -24.94082471 -0.00021717 -0.00001887 0.10D-04 0.58D-05 0.03 5 1 1 1.03669113 -0.06015517 -25.20509538 -0.00000898 -0.00000059 0.14D-06 0.18D-06 0.04 5 2 2 1.05595002 -0.06950214 -24.94085251 -0.00002780 -0.00000366 0.18D-05 0.11D-05 0.04 6 1 1 1.03669750 -0.06015594 -25.20509615 -0.00000077 -0.00000005 0.11D-07 0.12D-07 0.05 6 2 2 1.05636364 -0.06950819 -24.94085857 -0.00000606 -0.00000348 0.14D-05 0.89D-06 0.05 7 1 1 1.03670446 -0.06015599 -25.20509620 -0.00000005 -0.00000000 0.69D-09 0.11D-08 0.05 7 2 3 1.05625014 -0.06950630 -24.94085667 0.00000190 -0.00000224 0.12D-05 0.60D-06 0.05 8 1 1 1.03670443 -0.06015599 -25.20509620 -0.00000000 -0.00000000 0.68D-09 0.11D-08 0.07 8 2 3 1.05645706 -0.06950796 -24.94085834 -0.00000167 -0.00000016 0.97D-07 0.40D-07 0.07 9 1 1 1.03670446 -0.06015599 -25.20509620 -0.00000000 -0.00000000 0.50D-09 0.99D-09 0.08 9 2 3 1.05651129 -0.06950817 -24.94085855 -0.00000020 -0.00000004 0.31D-07 0.98D-08 0.08 10 1 1 1.03670453 -0.06015599 -25.20509620 -0.00000000 -0.00000000 0.51D-09 0.98D-09 0.08 10 2 3 1.05657791 -0.06950823 -24.94085861 -0.00000006 -0.00000001 0.29D-08 0.35D-08 0.08 ===================================== Analysis of CPU times by interactions ===================================== I S P I 25.0% S 0.0% 0.0% P 0.0% 12.5% 0.0% Initialization: 12.5% Other: 50.0% Total CPU: 0.1 seconds ===================================== Reference coefficients greater than 0.0500000 ============================================= 2200 0.9539381 0.1651299 2020 -0.1304063 0.6698984 2002 -0.1304012 0.6697515 0220 -0.0607736 -0.0872603 0202 -0.0607741 -0.0872447 /\20 -0.0808564 -0.0134697 /\02 -0.0808560 -0.0134719 0022 0.0111545 -0.0791454 Coefficients of singly external configurations greater than 0.0500000 ===================================================================== 2\00 4.1 -0.0089549 -0.0941724 Coefficients of fixed reference functions: ========================================== State Coefficients 1 0.981914 0.014985 2 -0.020739 0.971969 Coefficients of rotated reference functions: ============================================ State Coefficients 1 0.982024 -0.002967 2 -0.002967 0.972186 RESULTS FOR STATE 1.1 ====================== Coefficient of reference function: C(0) = 0.98191365 (fixed) 0.98213797 (relaxed) 0.98202351 (rotated) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00023312 -0.00001511 -0.03117756 Singles 0.01578377 -0.02052596 -0.02070996 Pairs 0.02092932 -0.00731461 -0.00826848 Total 1.03694621 -0.02785567 -0.06015599 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -25.14484878 Nuclear energy 2.38095238 Kinetic energy 25.30113249 One electron energy -37.58000516 Two electron energy 9.99395658 Virial quotient -0.99620427 Correlation energy -0.06024742 !MRCI STATE 1.1 Energy -25.205096199499 Properties without orbital relaxation: !MRCI STATE 1.1 Dipole moment 0.00000000 0.00000000 0.61779774 Dipole moment /Debye 0.00000000 0.00000000 1.57018237 Cluster corrected energies -25.20732211 (Davidson, fixed reference) Cluster corrected energies -25.20730755 (Davidson, relaxed reference) Cluster corrected energies -25.20732211 (Davidson, rotated reference) Cluster corrected energies -25.20620878 (Pople, fixed reference) Cluster corrected energies -25.20620150 (Pople, relaxed reference) Cluster corrected energies -25.20620878 (Pople, rotated reference) RESULTS FOR STATE 3.1 ====================== Coefficient of reference function: C(0) = 0.97196924 (fixed) 0.97285751 (relaxed) 0.97218593 (rotated) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00138207 -0.00001526 -0.00006258 Singles 0.02384334 -0.01995331 -0.02042583 Pairs 0.03281276 -0.04958477 -0.04901983 Total 1.05803817 -0.06955335 -0.06950823 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -24.87144181 Nuclear energy 2.38095238 Kinetic energy 25.06325754 One electron energy -37.23746850 Two electron energy 9.91565751 Virial quotient -0.99511640 Correlation energy -0.06941680 !MRCI STATE 3.1 Energy -24.940858609847 Properties without orbital relaxation: !MRCI STATE 3.1 Dipole moment 0.00000000 0.00000000 -0.12683848 Dipole moment /Debye 0.00000000 0.00000000 -0.32237015 Cluster corrected energies -24.94488743 (Davidson, fixed reference) Cluster corrected energies -24.94478607 (Davidson, relaxed reference) Cluster corrected energies -24.94488743 (Davidson, rotated reference) Cluster corrected energies -24.94287133 (Pople, fixed reference) Cluster corrected energies -24.94282077 (Pople, relaxed reference) Cluster corrected energies -24.94287133 (Pople, rotated reference) !MRCI trans <3.1|DMZ|1.1> 0.410241549417 au = 1.042661717168 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 * 1.07 0.14 0.26 0.14 0.27 REAL TIME * 1.44 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 -24.91808384 1 -25.14494021 Number of blocks in overlap matrix: 6 Smallest eigenvalue: 0.97D+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 -24.91808384 -0.00000000 -0.06586436 0.26D-01 0.19D-01 0.01 2 1 2 1.04553750 -0.06683794 -24.98492177 -0.06683794 -0.00118730 0.32D-03 0.29D-03 0.01 3 1 2 1.04834461 -0.06811818 -24.98620202 -0.00128025 -0.00004192 0.12D-04 0.12D-04 0.02 4 1 2 1.04879479 -0.06816602 -24.98624986 -0.00004784 -0.00000153 0.63D-06 0.35D-06 0.02 5 1 2 1.04884125 -0.06816782 -24.98625165 -0.00000179 -0.00000005 0.19D-07 0.12D-07 0.03 6 1 2 1.04884300 -0.06816788 -24.98625171 -0.00000006 -0.00000000 0.74D-09 0.46D-09 0.04 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.0% S 0.0% 0.0% P 0.0% 25.0% 25.0% Initialization: 25.0% Other: 25.0% Total CPU: 0.0 seconds ===================================== Reference coefficients greater than 0.0500000 ============================================= 2020 0.6865148 2002 -0.6864623 0220 -0.0705176 0202 0.0705115 Coefficients of singly external configurations greater than 0.0500000 ===================================================================== 2\00 8.1 0.0929462 \0/\ 1.4 0.0718780 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 0.05258796 2 1.3 1.3 2.3 2.3 1 1 1 -0.05257827 RESULTS FOR STATE 2.1 ====================== Coefficient of reference function: C(0) = 0.97609596 (fixed) 0.97643819 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00070136 0.00000000 -0.00004556 Singles 0.02814082 -0.03369588 -0.03393160 Pairs 0.02073643 -0.03447199 -0.03419072 Total 1.04957861 -0.06816787 -0.06816788 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -24.91808384 Nuclear energy 2.38095238 Kinetic energy 25.09609824 One electron energy -37.31072595 Two electron energy 9.94352185 Virial quotient -0.99562296 Correlation energy -0.06816788 !MRCI STATE 2.1 Energy -24.986251713911 Properties without orbital relaxation: !MRCI STATE 2.1 Dipole moment 0.00000000 0.00000000 -0.30172008 Dipole moment /Debye 0.00000000 0.00000000 -0.76684573 Cluster corrected energies -24.98963138 (Davidson, fixed reference) Cluster corrected energies -24.98958124 (Davidson, relaxed reference) Cluster corrected energies -24.98794051 (Pople, fixed reference) Cluster corrected energies -24.98791548 (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 * 1.16 0.09 0.14 0.26 0.14 0.27 REAL TIME * 1.54 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 -24.91808384 Number of blocks in overlap matrix: 6 Smallest eigenvalue: 0.97D+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 -24.91808384 0.00000000 -0.06662845 0.27D-01 0.19D-01 0.01 2 1 1 1.04544590 -0.06676301 -24.98484685 -0.06676301 -0.00126728 0.36D-03 0.32D-03 0.02 3 1 1 1.04831912 -0.06811196 -24.98619580 -0.00134895 -0.00004805 0.13D-04 0.14D-04 0.02 4 1 1 1.04879640 -0.06816591 -24.98624974 -0.00005395 -0.00000170 0.68D-06 0.40D-06 0.03 5 1 1 1.04884070 -0.06816781 -24.98625165 -0.00000191 -0.00000006 0.24D-07 0.12D-07 0.03 6 1 1 1.04884295 -0.06816788 -24.98625171 -0.00000006 -0.00000000 0.95D-09 0.50D-09 0.03 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.0% S 0.0% 66.7% P 0.0% 0.0% 0.0% Initialization: 33.3% Other: 0.0% Total CPU: 0.0 seconds ===================================== Reference coefficients greater than 0.0500000 ============================================= 20/\ 0.9708414 02/\ -0.0997245 Coefficients of singly external configurations greater than 0.0500000 ===================================================================== 2\00 1.4 0.0929465 \0/\ 8.1 -0.0718783 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 -0.05258258 RESULTS FOR STATE 1.4 ====================== Coefficient of reference function: C(0) = 0.97609609 (fixed) 0.97643822 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.00070113 0.00000000 -0.00004554 Singles 0.02814081 -0.03369598 -0.03393162 Pairs 0.02073638 -0.03447190 -0.03419072 Total 1.04957833 -0.06816788 -0.06816788 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -24.91808384 Nuclear energy 2.38095238 Kinetic energy 25.09610136 One electron energy -37.31073802 Two electron energy 9.94353392 Virial quotient -0.99562284 Correlation energy -0.06816788 !MRCI STATE 1.4 Energy -24.986251713506 Properties without orbital relaxation: !MRCI STATE 1.4 Dipole moment 0.00000000 0.00000000 -0.30172881 Dipole moment /Debye 0.00000000 0.00000000 -0.76686792 Cluster corrected energies -24.98963136 (Davidson, fixed reference) Cluster corrected energies -24.98958123 (Davidson, relaxed reference) Cluster corrected energies -24.98794050 (Pople, fixed reference) Cluster corrected energies -24.98791548 (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 * 1.25 0.09 0.09 0.14 0.26 0.14 0.27 REAL TIME * 1.64 SEC DISK USED * 35.55 MB ********************************************************************************************************************************** CI/cc-pVDZ energy= -24.986251713506 CI CI CI MULTI HF-SCF -24.98625171 -24.98625171 -24.94085861 -24.91808384 -25.11785803 ********************************************************************************************************************************** Molpro calculation terminated