********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Zoltan Rolik, Jozsef Csontos, Istvan Ladjanszki, Lorant Szegedy, Bence Ladoczki, Gyula Samu, Klara Petrov, Mate Farkas, Peter Nagy, David Mester, 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 ************************ 2017-08-28 21:02:54 ************************* Executing minp... Reading input from MINP... Input file: # TITLE basis=aV8Z-Feller uncontract=off itol=15 calc=CISD mem=110GB core=1 cctol=6 ccmaxit=999 scfmaxit=9999 scftype=ROHF scfiguess=ao mult=3 charge=+0 rest=2 geom O Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=av8z-feller basopt=off bpcompo=0.985 bpcompv=0.98 bpdfo=0.985 bpocc=0.985 bppdo=0.985 bppdv=0.98 bpedo=0.985 bpedv=0.98 calc=cisd ccmaxit=999 ccprog=mrcc cctol=6 charge=+0 cialg=disk ciguess=off cmpgrp=auto core=1 corembed=off dboc=off dendec=cholesky dens=0 dfalg=invsqrt dfbasis_cor=none dfbasis_scf=none dfintran=ovirt dft=off diag=david domrad=10.d0 drpaalg=fit ecp=auto edisp=off embed=off epert=none eps=0.975 excrad=0.d0 excrad_fin=0.000000000D+00 freq=off gauss=spher geom=zmat gopt=off ghost=none gtol=7 grtol=10 hamilton=dc iface=none intalg=auto itol=15 lcorthr=loose lccrest=off lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off locintrf=disk maxact=off maxex=0 bfbasis=none mem=110gb molden=on mulmet=0 mult=3 nacto=0 nactv=0 naf_cor=off naf_scf=off nafalg=albe naftyp= nchol=auto ndeps=1e-3 nstate=1 nsing=0 ntrip=0 occ= optalg= optmaxit=50 optetol=1e-6 optgtol=1e-4 optstol=1e-3 orblocc=off orbloco=off orblocv=off osveps=1e-3 ovirt=off ovosnorb=80.0 ptfreq=0.0 popul=off pressure=100000 qmmm=off refdet=none rest=2 rgrid=log3 rohftype=standard scspe=1.d0 scsps=1.2d0 scspt=0.33333333333333 scfalg=auto scfdamp=off scfdiis=on scfdiis_end=9999 scfdiis_start=1 scfdiis_step=1 scfdtol=10 scfext=10 scfiguess=ao scflshift=off scfmaxit=9999 scftype=rohf scftol=6 spairtol=1e-4 symm= talg=occ temp=298.15 test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2017-08-28 21:02:54 ************************* Executing integ... Allocation of 110.0 Gbytes of memory... Number of atoms: 1 Charge: 0 Number of electrons: 8 Number of core electrons: 2 Spin multiplicity: 3 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 O 0.00000000 0.00000000 0.00000000 15.994915 8 This molecule is a spherical top. Rotational constants [cm-1]: Point group: Dxh Computational point group: D2h Cartesian coordinates in standard orientation [bohr] 1 O 0.00000000 0.00000000 0.00000000 Nuclear repulsion energy [au]: 0.000000000000 Basis set information: Maximum angular momentum: l Maximum number of contracted Gaussians: 10 Maximum number of primitive Gaussians: 21 Spherical harmonic GTOs are used. 1 O av8z-feller [ 21s 15p 8d 7f 6g 5h 4i 3k 2l | 10s 9p 8d 7f 6g 5h 4i 3k 2l ] Total number of basis functions: 366 Character table for point group D2h: E C2z C2y C2x i Qxy Qxz Qyz Ag 1 1 1 1 1 1 1 1 B1g 1 1 -1 -1 1 1 -1 -1 B2g 1 -1 1 -1 1 -1 1 -1 B3g 1 -1 -1 1 1 -1 -1 1 Au 1 1 1 1 -1 -1 -1 -1 B1u 1 1 -1 -1 -1 -1 1 1 B2u 1 -1 1 -1 -1 1 -1 1 B3u 1 -1 -1 1 -1 1 1 -1 Number of basis functions per irrep: Ag 70 B1g 40 B2g 40 B3g 40 Au 26 B1u 50 B2u 50 B3u 50 Calculation of overlap integrals... CPU time [min]: 0.009 Wall time [min]: 0.006 Calculation of kinetic energy integrals... CPU time [min]: 0.016 Wall time [min]: 0.006 Calculation of nuclear attraction integrals... CPU time [min]: 0.020 Wall time [min]: 0.006 Calculation of prescreening integrals... CPU time [min]: 4.373 Wall time [min]: 0.383 Calculation of two-electron integrals... 1% done. 17% done. 38% done. 68% done. 100% done. CPU time [min]: 106.718 Wall time [min]: 7.398 ************************ 2017-08-28 21:10:19 ************************* Executing scf... Allocation of 110.0 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.026 Wall time [min]: 0.003 ALPHA OCC: 1 0 0 0 0 2 1 1 BETA OCC: 1 0 0 0 0 1 0 1 ***HARTREE-FOCK ENERGY IN STEP 1 IS 15.7886725148792681 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.198 Wall time [min]: 0.072 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 0 1 0 ***HARTREE-FOCK ENERGY IN STEP 2 IS -8.6282474437128727 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.384 Wall time [min]: 0.141 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 0 1 0 ***HARTREE-FOCK ENERGY IN STEP 3 IS -66.8636863001705422 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.533 Wall time [min]: 0.210 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 0 1 0 ***HARTREE-FOCK ENERGY IN STEP 4 IS -69.8069393570962973 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.698 Wall time [min]: 0.279 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 0 1 0 ***HARTREE-FOCK ENERGY IN STEP 5 IS -73.6959986988612314 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.887 Wall time [min]: 0.353 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 0 1 0 ***HARTREE-FOCK ENERGY IN STEP 6 IS -74.8034732151811426 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 1.060 Wall time [min]: 0.425 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 0 1 0 ***HARTREE-FOCK ENERGY IN STEP 7 IS -74.8119984517853993 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 1.256 Wall time [min]: 0.495 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 0 1 0 ***HARTREE-FOCK ENERGY IN STEP 8 IS -74.8122455851330272 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 1.447 Wall time [min]: 0.566 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 0 1 0 ***HARTREE-FOCK ENERGY IN STEP 9 IS -74.8123809400412796 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 1.627 Wall time [min]: 0.638 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 0 1 0 ***HARTREE-FOCK ENERGY IN STEP 10 IS -74.8123945252556837 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 1.771 Wall time [min]: 0.709 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 0 1 0 ***HARTREE-FOCK ENERGY IN STEP 11 IS -74.8123953491622871 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 1.981 Wall time [min]: 0.782 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 0 1 0 ***HARTREE-FOCK ENERGY IN STEP 12 IS -74.8123953519020262 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 2.181 Wall time [min]: 0.852 ALPHA OCC: 2 0 0 0 0 1 1 1 BETA OCC: 2 0 0 0 0 0 1 0 ***HARTREE-FOCK ENERGY IN STEP 13 IS -74.8123953518992835 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! Ag B1g B2g B3g Au B1u B2u B3u FINAL ALPHA OCC: 2 0 0 0 0 1 1 1 FINAL BETA OCC: 2 0 0 0 0 0 1 0 ***FINAL HARTREE-FOCK ENERGY: -74.8123953518992835 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2017-08-28 21:11:15 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Mon Aug 28 21:11:15 CEST 2017 Allocated memory: 112640 Mb RHF calculation! integral transforamtion: AOs ------ MOs # of basis functions, # of int. blocks 366 2 50 % 100 % second part 50 % 100 % integral transformation is completed! CPU and WC time 7974.83 1059.00 AOs -> MOs Integrals are written to fort.55 ovirt terminated normally ************************ 2017-08-28 21:50:00 ************************* Executing goldstone... Generation of CI equations in terms of H and C... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 7 Number of diagrams in T^2 equations: 9 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Number of floating-point operations per iteration step: 8.7046E+09 Probable CPU time per iteration step (hours): 0.09 Required memory (Mbytes): 2231674.5 Number of intermediates: 27 Number of intermediates to be stored: 11 Length of intermediate file (Mbytes): 33759.0 ************************ 2017-08-28 21:50:01 ************************* Executing xmrcc... ********************************************************************** CI( 2 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 730 Number of alpha electrons: 4 Number of beta electrons: 2 Spin multiplicity: 2 z-component of spin: 1.0 Spatial symmetry: 3 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 332 Number of 2 -fold excitations: 190877 Total number of configurations: 191210 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 25373.9 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 16420.7271 135436.2810 Integer: 29.4985 Total: 16450.2256 135465.7794 ************************ 2017-08-28 22:05:22 ************************* Executing goldstone... Generation of CI equations in terms of H and C... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 7 Number of diagrams in T^2 equations: 9 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Number of floating-point operations per iteration step: 8.7046E+09 Probable CPU time per iteration step (hours): 0.09 Required memory (Mbytes): 2231674.5 Number of intermediates: 27 Number of intermediates to be stored: 11 Length of intermediate file (Mbytes): 33759.0 ************************ 2017-08-28 22:05:22 ************************* Executing xmrcc... ********************************************************************** CI( 2 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 730 Number of alpha electrons: 4 Number of beta electrons: 2 Spin multiplicity: 2 z-component of spin: 1.0 Spatial symmetry: 3 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 332 Number of 2 -fold excitations: 190877 Total number of configurations: 191210 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 25373.9 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 16420.7271 135436.2810 Integer: 29.4985 Total: 16450.2256 135465.7794 ************************ 2017-08-28 22:05:23 ************************* Executing mrcc... ********************************************************************** CISD calculation OpenMP parallel version is running. Number of CPUs: 20 Allocation of******* Mbytes of memory... Number of spinorbitals: 730 Number of alpha electrons: 4 Number of beta electrons: 2 Spin multiplicity: 2 z-component of spin: 1.0 Spatial symmetry: 3 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 332 Number of 2-fold excitations: 190877 Total number of determinants: 191210 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 25373.9 Reading integral list from unit 55... Warning! Executing out-of-core algorithm! Reading integral list: cycle 1 of 2 Sorting integrals... Reading integral list: cycle 2 of 2 Sorting integrals... Energy of reference determinant [au]: -74.812395351916 Calculation of diagonal elements of Hamiltonian... Starting CI iteration for root 1 ... ====================================================================== Norm of residual vector: 1.30599571 Convergence: 1.00000000 CPU time [min]: 30.241 Wall time [min]: 86.563 Iteration 1 CI energy: -74.81239535 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.11916720 Convergence: 0.19115684 CPU time [min]: 36.722 Wall time [min]: 92.155 Iteration 2 CI energy: -74.99397542 Energy decrease: 0.18158007 ====================================================================== Norm of residual vector: 0.02027391 Convergence: 0.02274879 CPU time [min]: 43.158 Wall time [min]: 97.834 Iteration 3 CI energy: -74.99596319 Energy decrease: 0.00198777 ====================================================================== Norm of residual vector: 0.00495094 Convergence: 0.00534401 CPU time [min]: 49.582 Wall time [min]: 103.511 Iteration 4 CI energy: -74.99603175 Energy decrease: 0.00006857 ====================================================================== Norm of residual vector: 0.00086867 Convergence: 0.00115607 CPU time [min]: 56.072 Wall time [min]: 109.200 Iteration 5 CI energy: -74.99603529 Energy decrease: 0.00000354 ====================================================================== Norm of residual vector: 0.00025181 Convergence: 0.00026617 CPU time [min]: 62.750 Wall time [min]: 115.092 Iteration 6 CI energy: -74.99603544 Energy decrease: 0.00000015 ====================================================================== Norm of residual vector: 0.00005123 Convergence: 0.00005923 CPU time [min]: 69.356 Wall time [min]: 120.938 Iteration 7 CI energy: -74.99603545 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00001269 Convergence: 0.00001384 CPU time [min]: 76.083 Wall time [min]: 126.813 Iteration 8 CI energy: -74.99603545 Energy decrease: 4.4371E-10 ====================================================================== Norm of residual vector: 0.0000E+00 Convergence: 3.1201E-06 CPU time [min]: 82.876 Wall time [min]: 132.686 Iteration 9 CI energy: -74.99603545 Energy decrease: 2.4755E-11 ====================================================================== Iteration has converged in 9 steps. Final results: Total CISD energy [au]: -74.996035448792 ************************ 2017-08-29 00:18:07 ************************* Normal termination of mrcc. **********************************************************************