Primary working directories : /global/cscratch1/sd/aannabe Secondary working directories : /global/cscratch1/sd/aannabe Wavefunction directory : /global/homes/a/aannabe/wfu/ Main file repository : /global/cscratch1/sd/aannabe/ SHA1 : 19cd028119e0e09f93f0674bd8af7968d9b3eff6 NAME : 2015.1.36 ARCHNAME : linux/x86_64 FC : /opt/cray/pe/craype/2.5.14/bin/ftn BLASLIB : -L/opt/intel/compilers_and_libraries_2018.1.163/linux/mkl/lib/intel64 -Wl,-_start-group -lmkl_intel_ilp64 -lmkl_intel_thread -lmkl_core -Wl,-_end-group -liomp5 id : lbl Nodes nprocs nid00146 3 Number of processes for MPI-2 version of Molpro: nprocs(total)= 4 nprocs(compute)= 3 nprocs(helper)= 1 Using customized tuning parameters: mindgm=7; mindgv=16; mindgc=1; mindgr=1; noblas=0; minvec=7 default implementation of scratch files=sf ***,Calculation for Ga atom memory,512,m gthresh,twoint=1.e-12 geometry={ 1 Ge Ge 0.0 0.0 0.0 } basis={ ecp,Ge,28,3,0 4 1, 1.478962662442, 4.0 3, 3.188905647765, 5.9158506497680 2, 1.927438978253, -12.033712959815 2, 1.545539235916, 1.283543489065 2 2, 2.894473589836, 43.265429324814 2, 1.550339816290, -1.909339873965 2 2, 2.986528872039, 35.263014141211 2, 1.283381203893, 0.963439928853 2 2, 1.043001142249, 2.339019442484 2, 0.554562729807, 0.541380654081 s,Ge, 46.470485, 20.357328, 8.917936, 3.906681, 1.711400, 0.749713, 0.328427, 0.143874, 0.063027 c,1.9,-0.000229, 0.001574, -0.011345, 0.098972, -0.331545, -0.094809, 0.438933, 0.596777, 0.186251 p,Ge, 22.641155, 10.174686, 4.572392, 2.054783, 0.923397, 0.414964, 0.186480, 0.083802, 0.037660 c,1.9, 0.000052, -0.000675, 0.011276, -0.074628, -0.012070, 0.216919, 0.438735, 0.385126, 0.108074 s,Ge, 0.0486370 s,Ge, 0.0194548 p,Ge, 0.0757450 p,Ge, 0.0302980 d,Ge, 0.2499890 d,Ge, 0.0999956 } {multi occ,1,1,1,0,1,0,0,0 closed,1,0,0,0,0,0,0,0 wf,4,4,2;state,1 wf,4,6,2;state,1 wf,4,7,2;state,1 natorb,ci,print orbital,4202.2 } ScfEn=energy {mrcc,method=CISD core maxit,100 } MrccEn=energy {mrci core state,1 occ,1,1,1,0,1,0,0,0 closed,1,0,0,0,0,0,0,0 } MolproEn=energy table,ScfEn,MrccEn,MolproEn Variables initialized (889), CPU time= 0.00 sec Commands initialized (702), CPU time= 0.01 sec, 572 directives. Default parameters read. Elapsed time= 0.15 sec Checking input... Passed 1 *** PROGRAM SYSTEM MOLPRO *** Copyright, TTI GmbH Stuttgart, 2015 Version 2015.1 linked Dec 29 2018 15:55:43 ********************************************************************************************************************************** LABEL * Calculation for Ga atom 64 bit mpp version DATE: 03-Sep-19 TIME: 22:35:43 ********************************************************************************************************************************** SHA1: 19cd028119e0e09f93f0674bd8af7968d9b3eff6 ********************************************************************************************************************************** THRESHOLDS: ZERO = 1.00D-12 ONEINT = 1.00D-12 TWOINT = 1.00D-12 PREFAC = 1.00D-14 LOCALI = 1.00D-09 EORDER = 1.00D-04 ENERGY = 0.00D+00 ETEST = 0.00D+00 EDENS = 0.00D+00 THRDEDEF= 1.00D-06 GRADIENT= 1.00D-02 STEP = 1.00D-03 ORBITAL = 1.00D-05 CIVEC = 1.00D-05 COEFF = 1.00D-04 PRINTCI = 5.00D-02 PUNCHCI = 9.90D+01 OPTGRAD = 3.00D-04 OPTENERG= 1.00D-06 OPTSTEP = 3.00D-04 THRGRAD = 1.00D-10 COMPRESS= 1.00D-11 VARMIN = 1.00D-07 VARMAX = 1.00D-03 THRDOUB = 0.00D+00 THRDIV = 1.00D-05 THRRED = 1.00D-07 THRPSP = 1.00D+00 THRDC = 1.00D-10 THRCS = 1.00D-10 THRNRM = 1.00D-08 THREQ = 0.00D+00 THRDE = 1.00D+00 THRREF = 1.00D-05 SPARFAC = 1.00D+00 THRDLP = 1.00D-07 THRDIA = 1.00D-10 THRDLS = 1.00D-07 THRGPS = 0.00D+00 THRKEX = 0.00D+00 THRDIS = 2.00D-01 THRVAR = 1.00D-10 THRLOC = 1.00D-06 THRGAP = 1.00D-06 THRLOCT = -1.00D+00 THRGAPT = -1.00D+00 THRORB = 1.00D-06 THRMLTP = 0.00D+00 THRCPQCI= 1.00D-10 KEXTA = 0.00D+00 THRCOARS= 0.00D+00 SYMTOL = 1.00D-06 GRADTOL = 1.00D-06 THROVL = 1.00D-08 THRORTH = 1.00D-08 GRID = 1.00D-06 GRIDMAX = 1.00D-03 DTMAX = 0.00D+00 THROCCDE= 1.00D-01 THROCCDE= 1.00D-01 Geometry recognized as XYZ Variable memory set to 512000000 words, buffer space 230000 words SETTING BASIS = USERDEF Recomputing integrals since basis changed Using spherical harmonics 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: Atom Symmetry elements: X,Y,Z Rotational constants: 0.0000000 0.0000000 0.0000000 GHz (calculated with average atomic masses) Point group D2h ATOMIC COORDINATES NR ATOM CHARGE X Y Z 1 GE 4.00 0.000000000 0.000000000 0.000000000 NUCLEAR CHARGE: 4 NUMBER OF PRIMITIVE AOS: 56 NUMBER OF SYMMETRY AOS: 54 NUMBER OF CONTRACTIONS: 22 ( 7Ag + 3B3u + 3B2u + 2B1g + 3B1u + 2B2g + 2B3g + 0Au ) NUMBER OF CORE ORBITALS: 0 ( 0Ag + 0B3u + 0B2u + 0B1g + 0B1u + 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 2 3 2 3 Eigenvalues of metric 1 0.524E-01 0.299E+00 0.299E+00 0.451E+00 0.170E+01 0.170E+01 0.250E+01 2 0.563E-01 0.414E+00 0.253E+01 3 0.563E-01 0.414E+00 0.253E+01 4 0.299E+00 0.170E+01 5 0.563E-01 0.414E+00 0.253E+01 6 0.299E+00 0.170E+01 7 0.299E+00 0.170E+01 Contracted 2-electron integrals neglected if value below 1.0D-12 AO integral compression algorithm 1 Integral accuracy 1.0D-12 0.786 MB (compressed) written to integral file (100.0%) Node minimum: 0.262 MB, node maximum: 0.262 MB NUMBER OF SORTED TWO-ELECTRON INTEGRALS: 1812. BUFFER LENGTH: 32768 NUMBER OF SEGMENTS: 1 SEGMENT LENGTH: 1812 RECORD LENGTH: 524288 Memory used in sort: 0.56 MW SORT1 READ 12220. AND WROTE 1634. INTEGRALS IN 1 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.12 SEC SORT2 READ 4734. AND WROTE 5272. INTEGRALS IN 3 RECORDS. CPU TIME: 0.00 SEC, REAL TIME: 0.03 SEC Node minimum: 1725. Node maximum: 1812. integrals OPERATOR DM FOR CENTER 0 COORDINATES: 0.000000 0.000000 0.000000 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 19 19.87 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1420 1200 1210 1080 1600 1650 1700 T V ECP H0 H01 AOSYM SMH MOLCAS OPER PROGRAMS * TOTAL INT CPU TIMES * 0.22 0.11 REAL TIME * 1.81 SEC DISK USED * 12.65 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** PROGRAM * MULTI (Direct Multiconfiguration SCF) Authors: P.J. Knowles, H.-J. Werner (1984) S.T. Elbert (1988) Number of closed-shell orbitals: 1 ( 1 0 0 0 0 0 0 0 ) Number of active orbitals: 3 ( 0 1 1 0 1 0 0 0 ) Number of external orbitals: 18 ( 6 2 2 2 2 2 2 0 ) State symmetry 1 Number of electrons: 2 Spin symmetry=Triplet Space symmetry=4 Number of states: 1 Number of CSFs: 1 (1 determinants, 3 intermediate states) State symmetry 2 Number of electrons: 2 Spin symmetry=Triplet Space symmetry=6 Number of states: 1 Number of CSFs: 1 (1 determinants, 3 intermediate states) State symmetry 3 Number of electrons: 2 Spin symmetry=Triplet Space symmetry=7 Number of states: 1 Number of CSFs: 1 (1 determinants, 3 intermediate states) Orbital guess generated from atomic densities. Full valence occupancy: 1 1 1 0 1 0 0 0 EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 3 2 1 2 3 Wavefunction dump at record 4202.2 Convergence thresholds 0.10E-01 (gradient) 0.10E-05 (energy) 0.10E-02 (step length) Weight factors for state symmetry 1: 0.33333 Weight factors for state symmetry 2: 0.33333 Weight factors for state symmetry 3: 0.33333 Number of orbital rotations: 12 ( 0 Core/Active 6 Core/Virtual 0 Active/Active 6 Active/Virtual) Total number of variables: 15 ITER. MIC NCI NEG ENERGY(VAR) ENERGY(PROJ) ENERGY CHANGE GRAD(0) GRAD(ORB) GRAD(CI) STEP TIME 1 16 12 0 -3.64806576 -3.66520495 -0.01713918 0.06282901 0.00000000 0.00000000 0.30D+00 0.02 2 12 12 0 -3.66480840 -3.66482419 -0.00001579 0.00265539 0.00000000 0.00000000 0.73D-02 0.03 3 13 12 0 -3.66482420 -3.66482420 -0.00000000 0.00000348 0.00000000 0.00000000 0.97D-05 0.03 ** WVFN **** CONVERGENCE REACHED, FINAL GRADIENT: 0.58D-11 Results for state 1.4 ===================== !MCSCF STATE 1.4 Energy -3.664824202209 Nuclear energy 0.00000000 Kinetic energy 1.37339649 One electron energy -5.63137585 Two electron energy 1.96655165 Virial ratio 3.66843861 !MCSCF STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.6 ===================== !MCSCF STATE 1.6 Energy -3.664824202209 Nuclear energy 0.00000000 Kinetic energy 1.37339649 One electron energy -5.63137585 Two electron energy 1.96655165 Virial ratio 3.66843861 !MCSCF STATE 1.6 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Results for state 1.7 ===================== !MCSCF STATE 1.7 Energy -3.664824202209 Nuclear energy 0.00000000 Kinetic energy 1.37339649 One electron energy -5.63137585 Two electron energy 1.96655165 Virial ratio 3.66843861 !MCSCF STATE 1.7 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 State-averaged charge density matrix saved on record 4202.2 (density set 1) NATURAL ORBITALS (state averaged) ================================= Orb Occ Energy Coefficients 1 1s 1 1s 1 1s 1 3d0 1 3d2+ 1 3d0 1 3d2+ 1.1 2.00000 -0.563090 1.000179 -0.000915 0.001045 0.000000 0.000000 0.000000 0.000000 1 2px 1 2px 1 2px 1.2 0.66667 -0.062896 1.000072 -0.000184 0.000158 1 2py 1 2py 1 2py 1.3 0.66667 -0.062896 1.000072 -0.000184 0.000158 1 2pz 1 2pz 1 2pz 1.5 0.66667 -0.062896 1.000072 -0.000184 0.000158 EXTRA SYMMETRY OF MOS IN SYMMETRY 1: 1 1 2 3 1 2 3 Natural orbital dump (state averaged) at molpro section 4202.2 (Orbital set 2) CI vector for state symmetry 1 ============================== a a 0 1.0000000 TOTAL ENERGIES -3.66482420 CI vector for state symmetry 2 ============================== a 0 a 1.0000000 TOTAL ENERGIES -3.66482420 CI vector for state symmetry 3 ============================== 0 a a 1.0000000 TOTAL ENERGIES -3.66482420 ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 19.88 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1420 1200 1210 1080 1600 1650 1700 1380 T V ECP H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 4 2.75 700 1000 520 4202 GEOM BASIS MCVARS MCSCF PROGRAMS * TOTAL MULTI INT CPU TIMES * 0.26 0.04 0.11 REAL TIME * 2.94 SEC DISK USED * 12.65 MB SF USED * 8.94 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING SCFEN(1) = -3.66482420 HARTREE SETTING SCFEN(2) = -3.66482420 HARTREE SETTING SCFEN(3) = -3.66482420 HARTREE PROGRAM * MRCC (General Multireference Coupled Cluster) Author: M. Kallay, 2000-2005 *** Initialisation *** Molecular orbitals read from record 4202.2 Type=MCSCF/NATURAL (state averaged) Frozen orbitals: 0 ( 0 0 0 0 0 0 0 0) Active orbitals: 22 ( 7 3 3 2 3 2 2 0) Active electrons: 4 Spin quantum number: 1.0 Transformed integrals will be written to file mrcc_63504/fort.55 Load integrals 0.5 sec Transform integrals 0.5 sec Storage for integrals: 9793 Remaining memory: 511988655 Core energy: 0.00000000 MRCC Input: 2 0 0 0 0 0 0 4 0 0 1 0 1 0 0 7 0 0 0.000 0 4096 ex.lev,nsing,ntrip, rest,method,dens,conver,symm, diag, CS ,spatial, HF, ndoub,nacto,nactv, tol, maxex, sacc, freq, dboc, mem 2 0 0 0 0 0 0 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 1 0 0 1 0 0 0 0 1 0 0 0 0 0 0 MRCC Input end Variable memory released MRCC now being run, temporary output in /global/cscratch1/sd/aannabe/mrcc_63504/mrcc.out ********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Zoltan Rolik, Jozsef Csontos, Peter Nagy, Gyula Samu, David Mester, Jozsef Csoka, Bernat Szabo, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Klara Petrov, Mate Farkas, Pal D. Mezei, and Bence Hegely Department of Physical Chemistry and Materials Science Budapest University of Technology and Economics Budapest P.O.Box 91, H-1521 Hungary www.mrcc.hu Release date: May 23, 2018 ************************ 2019-09-03 22:35:45 ************************* Executing goldstone... Generation of MRCI equations in terms of H and C... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 8 Number of diagrams in T^2 equations: 13 Number of diagrams in T^3 equations: 13 Number of diagrams in T^4 equations: 12 Number of diagrams in T^5 equations: 9 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 32 Number of restricted diagrams in T^2 equations: 149 Number of restricted diagrams in T^3 equations: 233 Number of restricted diagrams in T^4 equations: 153 Number of restricted diagrams in T^5 equations: 39 Optimizing intermediate calculation... Number of floating-point operations per iteration step: 8.5792E+05 Probable CPU time per iteration step (hours): 0.00 Required memory (Mbytes): 21.3 Number of intermediates: 709 Number of intermediates to be stored: 103 Length of intermediate file (Mbytes): 0.5 ************************ 2019-09-03 22:35:47 ************************* Executing xmrcc... ********************************************************************** MRCI( 2 ) calculation Allocation of 100.0 Mbytes of memory... Number of spinorbitals: 44 Number of alpha electrons: 4 Number of beta electrons: 1 Number of active particles: 3 Number of active holes: 3 Spin multiplicity: 2 z-component of spin: 1.5 Spatial symmetry: 4 Convergence criterion: 1.0E-07 Construction of occupation graphs... Number of 0 -fold excitations: 0 Number of 1 -fold excitations: 15 Number of 2 -fold excitations: 317 Number of 3 -fold excitations: 346 Number of 4 -fold excitations: 0 Number of 5 -fold excitations: 0 Total number of configurations: 678 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 1.1 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 0.1077 1.7948 Integer: 8.9244 Total: 9.0321 10.7192 ************************ 2019-09-03 22:35:48 ************************* Executing mrcc... ********************************************************************** MRCISD calculation Allocation of 1.8 Mbytes of memory... Number of spinorbitals: 44 Number of alpha electrons: 4 Number of beta electrons: 1 Number of active particles: 3 Number of active holes: 3 Spin multiplicity: 2 z-component of spin: 1.5 Spatial symmetry: 4 Convergence criterion: 1.0E-07 Construction of occupation graphs... Number of excitations for irrep 1: Number of 0-fold excitations: 1 Number of 1-fold excitations: 18 Number of 2-fold excitations: 336 Number of 3-fold excitations: 339 Number of 4-fold excitations: 0 Number of 5-fold excitations: 0 Total number of determinants: 694 Number of excitations for irrep 5: Number of 0-fold excitations: 0 Number of 1-fold excitations: 15 Number of 2-fold excitations: 317 Number of 3-fold excitations: 346 Number of 4-fold excitations: 0 Number of 5-fold excitations: 0 Total number of determinants: 678 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 1.1 Reading integral list from unit 55... Sorting integrals... Energy of reference determinant [au]: -3.665980450277 Calculation of diagonal elements of Hamiltonian... Starting CI iteration for root 1 ... ====================================================================== Norm of residual vector: 0.21686787 Convergence: 1.00000000 CPU time [min]: 0.002 Wall time [min]: 0.006 Iteration 1 CI energy: -3.63083545 Energy decrease: 0.03514500 ====================================================================== Norm of residual vector: 0.04449419 Convergence: 0.24886403 CPU time [min]: 0.003 Wall time [min]: 0.008 Iteration 2 CI energy: -3.68209759 Energy decrease: 0.05126215 ====================================================================== Norm of residual vector: 0.00938901 Convergence: 0.04671705 CPU time [min]: 0.004 Wall time [min]: 0.009 Iteration 3 CI energy: -3.68399613 Energy decrease: 0.00189854 ====================================================================== Norm of residual vector: 0.00242932 Convergence: 0.01219104 CPU time [min]: 0.005 Wall time [min]: 0.010 Iteration 4 CI energy: -3.68409901 Energy decrease: 0.00010288 ====================================================================== Norm of residual vector: 0.00060213 Convergence: 0.00281820 CPU time [min]: 0.006 Wall time [min]: 0.011 Iteration 5 CI energy: -3.68410497 Energy decrease: 0.00000595 ====================================================================== Norm of residual vector: 0.00033165 Convergence: 0.00128521 CPU time [min]: 0.007 Wall time [min]: 0.012 Iteration 6 CI energy: -3.68410560 Energy decrease: 0.00000063 ====================================================================== Norm of residual vector: 0.00014555 Convergence: 0.00060452 CPU time [min]: 0.008 Wall time [min]: 0.013 Iteration 7 CI energy: -3.68410576 Energy decrease: 0.00000016 ====================================================================== Norm of residual vector: 0.00004063 Convergence: 0.00023161 CPU time [min]: 0.009 Wall time [min]: 0.014 Iteration 8 CI energy: -3.68410579 Energy decrease: 0.00000003 ====================================================================== Norm of residual vector: 0.00000949 Convergence: 0.00005393 CPU time [min]: 0.010 Wall time [min]: 0.015 Iteration 9 CI energy: -3.68410580 Energy decrease: 1.9641E-09 ====================================================================== Norm of residual vector: 0.00000189 Convergence: 0.00001279 CPU time [min]: 0.011 Wall time [min]: 0.016 Iteration 10 CI energy: -3.68410580 Energy decrease: 1.0660E-10 ====================================================================== Norm of residual vector: 0.00000038 Convergence: 0.00000243 CPU time [min]: 0.012 Wall time [min]: 0.017 Iteration 11 CI energy: -3.68410580 Energy decrease: 4.0461E-12 ====================================================================== Norm of residual vector: 0.00000009 Convergence: 0.00000049 CPU time [min]: 0.013 Wall time [min]: 0.018 Iteration 12 CI energy: -3.68410580 Energy decrease: 1.6165E-13 ====================================================================== Iteration has converged in 12 steps. Final results: Total MRCISD energy [au]: -3.684105796601 ************************ 2019-09-03 22:35:49 ************************* Normal termination of mrcc. ********************************************************************** !MRCISD STATE 1.4 Energy -3.684105796601 CPU-time for MRCC: 0.8 sec Elapsed-time for MRCC: 5.4 sec Variable memory set to 512000000 words, buffer space 230000 words ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 19.88 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1420 1200 1210 1080 1600 1650 1700 1380 T V ECP H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 4 2.75 700 1000 520 4202 GEOM BASIS MCVARS MCSCF PROGRAMS * TOTAL MRCC MULTI INT CPU TIMES * 1.06 0.80 0.04 0.11 REAL TIME * 8.50 SEC DISK USED * 12.65 MB SF USED * 8.94 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING MRCCEN = -3.68410580 AU 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 Triplet Number of electrons: 4 Maximum number of shells: 2 Maximum number of spin couplings: 3 Reference space: 1 conf 1 CSFs N elec internal: 13 conf 15 CSFs N-1 el internal: 11 conf 19 CSFs N-2 el internal: 4 conf 10 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 closed-shell orbitals: 1 ( 1 0 0 0 0 0 0 ) Number of active orbitals: 3 ( 0 1 1 0 1 0 0 ) Number of external orbitals: 18 ( 6 2 2 2 2 2 2 ) Molecular orbitals read from record 4202.2 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 -3.66482420 Number of blocks in overlap matrix: 6 Smallest eigenvalue: 0.10D+01 Number of N-2 electron functions: 6 Number of N-1 electron functions: 19 Number of internal configurations: 2 Number of singly external configurations: 48 Number of doubly external configurations: 139 Total number of contracted configurations: 189 Total number of uncontracted configurations: 271 Diagonal Coupling coefficients finished. Storage: 834 words, CPU-Time: 0.00 seconds. Energy denominators for pairs finished in 1 passes. Storage: 760 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 -3.66482420 0.00000000 -0.05163694 0.34D-01 0.11D-01 0.03 2 1 1 1.04721255 -0.06097452 -3.72579873 -0.06097452 -0.00078336 0.49D-03 0.18D-03 0.03 3 1 1 1.04964989 -0.06191967 -3.72674387 -0.00094514 -0.00001639 0.10D-04 0.40D-05 0.03 4 1 1 1.04982545 -0.06193936 -3.72676356 -0.00001969 -0.00000046 0.16D-06 0.17D-06 0.03 5 1 1 1.04984357 -0.06193990 -3.72676410 -0.00000054 -0.00000001 0.52D-08 0.37D-08 0.03 ===================================== Analysis of CPU times by interactions ===================================== I S P I 0.0% S 0.0% 0.0% P 33.3% 0.0% 0.0% Initialization: 66.7% Other: 0.0% Total CPU: 0.0 seconds ===================================== Reference coefficients greater than 0.0500000 ============================================= 2//0 0.9705082 Internal coefficients greater than 0.0500000 ============================================= 0//2 -0.1031340 Coefficients of singly external configurations greater than 0.0500000 ===================================================================== /\/0 4.1 -0.0563428 RESULTS FOR STATE 1.4 ===================== Coefficient of reference function: C(0) = 0.97050823 (fixed) 0.97050823 (relaxed) Energy contributions of configuration classes CLASS SQ.NORM ECORR1 ECORR2 +++++++++++++++++++++++++++++++++++++++++++++++++++ Internals 0.01129291 -0.00823374 -0.00841408 Singles 0.03785074 -0.03525458 -0.03541132 Pairs 0.01255570 -0.01845157 -0.01811449 Total 1.06169935 -0.06193990 -0.06193990 +++++++++++++++++++++++++++++++++++++++++++++++++++ Reference energy -3.66482420 Nuclear energy 0.00000000 Kinetic energy 1.41822327 One electron energy -5.58771793 Two electron energy 1.86095383 Virial quotient -2.62776967 Correlation energy -0.06193990 !CI(SD) STATE 1.4 Energy -3.726764098679 Properties without orbital relaxation: !CI(SD) STATE 1.4 Dipole moment 0.00000000 0.00000000 0.00000000 Dipole moment /Debye 0.00000000 0.00000000 0.00000000 Cluster corrected energies -3.73058575 (Davidson, fixed reference) Cluster corrected energies -3.73058575 (Davidson, relaxed reference) Cluster corrected energies -3.72676410 (Pople, fixed reference) Cluster corrected energies -3.72676410 (Pople, relaxed reference) ********************************************************************************************************************************** DATASETS * FILE NREC LENGTH (MB) RECORD NAMES 1 20 19.88 500 610 700 900 950 970 1000 129 960 1100 VAR BASINP GEOM SYMINP ZMAT AOBASIS BASIS P2S ABASIS S 1400 1410 1420 1200 1210 1080 1600 1650 1700 1380 T V ECP H0 H01 AOSYM SMH MOLCAS OPER JKOP 2 4 2.75 700 1000 520 4202 GEOM BASIS MCVARS MCSCF PROGRAMS * TOTAL MRCI MRCC MULTI INT CPU TIMES * 1.13 0.07 0.80 0.04 0.11 REAL TIME * 9.00 SEC DISK USED * 12.65 MB SF USED * 8.94 MB GA USED * 0.00 MB (max) 0.00 MB (current) ********************************************************************************************************************************** SETTING MOLPROEN = -3.72676410 AU SCFEN MRCCEN MOLPROEN -3.66482420 -3.68410580 -3.72676410 -3.66482420 0.00000000 0.00000000 -3.66482420 0.00000000 0.00000000 MRCI/USERDEF energy= -3.726764098679 MRCI MRCISD MULTI -3.72676410 -3.68410580 -3.66482420 ********************************************************************************************************************************** Molpro calculation terminated Variable memory released