nohup: ignoring input ********************************************************************** MRCC program system ********************************************************************** Written by Mihaly Kallay, Peter R. Nagy, Zoltan Rolik, David Mester, Gyula Samu, Jozsef Csontos, Jozsef Csoka, Bernat P. Szabo, Laszlo Gyevi-Nagy, 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: February 9, 2019 ************************ 2020-02-16 10:57:45 ************************* Executing minp... Reading input from MINP... Input file: basis=atomtype He: cc-pvdz H: cc-pvdz O: cc-pvdz C: cc-pvdz N: cc-pvdz F: cc-pbdz S: cc-pvtz P: cc-pvtz Cl: cc-pvtz Cr: cc-pvtz Mn: cc-pvtz Fe: cc-pvtz Co: cc-pvtz calc=ccsdt ovirt=off rest=2 cialg=direct2 core=frozen scftype=rohf rohftype=semicanonical #qscf=aughessg scfmaxit=1000 ccmaxit=1000 optmaxit=1000 #scflshift=0.25 dens=0 #tprint=0.1 mem=64GB usedist=1 mult=2 charge=2 geom=xyz 9 -3.2322044228035855e+02 frame 5 xyz file generated by TeraChem Co -0.0000000085 -0.0000000093 -0.0000000107 He -0.0000000008 1.4000000005 -0.0000000212 He 1.4000000008 -0.0000000007 -0.0000000215 He -0.0000000017 -1.3999999994 0.0000000259 He -1.3999999991 -0.0000000017 0.0000000259 He 0.0000000291 0.0000000241 1.3999999974 N 0.0000712144 0.0000787575 -2.1823712559 N 0.0001381541 0.0000106070 -3.3726198895 N 0.0001986455 -0.0000406896 -4.5416278950 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=atomtype basis_sm=none basopt=off bfbasis=none 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=ccsdt ccmaxit=1000 ccsdalg=disk ccprog=mrcc cctol=6 charge=2 cialg=direct2 ciguess=off cmpgrp=auto core=frozen corembed=off dboc=off dendec=cholesky dens=0 dfalg=lineq dfbasis_cor=none dfbasis_scf=none dfintran=ovirt dft=off diag=david docc= domrad=10.d0 drpaalg=fit dual=off ecp=auto edisp=off embed=off epert=none eps=0.975 excrad=0.d0 excrad_fin=0.000000000D+00 freq=off gauss=spher geom=xyz gopt=off ghost=none gtol=7 grdens=off grtol=10 hamilton=dc iface=none intalg=auto itol=10 laptol=1.d-2 lccoporder=trffirst lcorthr=normal lccrest=off lmp2dens=on lnoepso=0.d0 lnoepsv=1e-6 localcc=off localcorrsymm=off locintrf=disk mact= maxact=off maxdim=100 maxex=0 mcscfiguess=hf mem=64gb molden=on mulmet=0 mult=2 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=1000 optetol=1e-6 optgtol=1e-4 optstol=1e-3 orblocc=off orbloco=off orblocv=off orblocguess=cholesky osveps=1e-3 ovirt=off ovltol=1e-7 ovosnorb=80.0 ptfreq=0.0 popul=off pressure=100000 qscf=off qmmm=off redcost_exc=off redcost_tddft=off refdet=none rest=2 rgrid=log3 rohftype=semicanonical scfalg=auto scfdamp=off scfdiis=on scfdiis_end=1000 scfdiis_start=1 scfdiis_step=1 scfdtol=7 scfext=10 scfiguess=sad scflshift=off scfmaxit=1000 scftype=rohf scftol=6 scspe=1.d0 scsps=1.2d0 scspt=0.33333333333333 scspv=1.d0 spairtol=1e-4 symm= talg=occ temp=298.15 test=off tprint=off uncontract=off unit=angs usedisk=2 verbosity=2 wpairtol=0.100000000E-05 ************************ 2020-02-16 10:57:46 ************************* Executing integ... Allocation of 64.0 Gbytes of memory... Number of atoms: 9 Charge: 2 Number of electrons: 56 Number of core electrons: 24 Spin multiplicity: 2 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 Co -0.00000002 -0.00000002 -0.00000002 58.933198 27 2 He -0.00000000 2.64561658 -0.00000004 4.002603 2 3 He 2.64561658 -0.00000000 -0.00000004 4.002603 2 4 He -0.00000000 -2.64561657 0.00000005 4.002603 2 5 He -2.64561657 -0.00000000 0.00000005 4.002603 2 6 He 0.00000005 0.00000005 2.64561657 4.002603 2 7 N 0.00013458 0.00014883 -4.12408398 14.003074 7 8 N 0.00026107 0.00002004 -6.37332792 14.003074 7 9 N 0.00037539 -0.00007689 -8.58243289 14.003074 7 This molecule is a prolate symmetric top. Rotational constants [cm-1]: 0.537202333896 0.043681849525 0.043681849512 Point group: C1 Computational point group: C1 Cartesian coordinates in standard orientation [bohr] 1 Co -0.00000191 0.00001318 2.12133603 2 He 0.38035549 -2.61811887 2.12133933 3 He 2.61813014 0.38037055 2.12122467 4 He -0.38035928 2.61814519 2.12133278 5 He -2.61813392 -0.38034421 2.12144744 6 He 0.00010788 0.00003242 4.76695262 7 N -0.00001834 -0.00014484 -2.00274793 8 N -0.00000494 -0.00001561 -4.25199187 9 N 0.00000264 0.00008065 -6.46109684 Nuclear repulsion energy [au]: 295.228936524510 Basis set information: Maximum angular momentum: g Maximum number of contracted Gaussians: 7 Maximum number of primitive Gaussians: 20 Spherical harmonic GTOs are used. 1 Co cc-pvtz [ 20s 16p 8d 2f 1g | 7s 6p 4d 2f 1g ] 2 He cc-pvdz [ 4s 1p | 2s 1p ] 3 He cc-pvdz [ 4s 1p | 2s 1p ] 4 He cc-pvdz [ 4s 1p | 2s 1p ] 5 He cc-pvdz [ 4s 1p | 2s 1p ] 6 He cc-pvdz [ 4s 1p | 2s 1p ] 7 N cc-pvdz [ 9s 4p 1d | 3s 2p 1d ] 8 N cc-pvdz [ 9s 4p 1d | 3s 2p 1d ] 9 N cc-pvdz [ 9s 4p 1d | 3s 2p 1d ] Total number of basis functions: 135 Generating initial guess for the SCF calculation... CPU time [min]: 0.002 Wall time [min]: 0.012 Character table for point group C1: E A 1 Number of basis functions per irrep: A 135 Calculation of overlap integrals... CPU time [min]: 0.015 Wall time [min]: 0.014 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.174044E-03 CPU time [min]: 0.051 Wall time [min]: 0.017 Calculation of kinetic energy integrals... CPU time [min]: 0.059 Wall time [min]: 0.017 Calculation of nuclear attraction integrals... CPU time [min]: 0.059 Wall time [min]: 0.017 Calculation of prescreening integrals... CPU time [min]: 0.270 Wall time [min]: 0.031 Calculation of two-electron integrals... 1% done. 12% done. 23% done. 40% done. 55% done. 71% done. 86% done. 100% done. CPU time [min]: 4.581 Wall time [min]: 0.386 ************************ 2020-02-16 10:58:10 ************************* Executing scf... Allocation of 64.0 Gbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.198 Wall time [min]: 0.021 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 1 IS -1551.7777378013474845 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.257 Wall time [min]: 0.035 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 2 IS -1517.8197078491343746 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.358 Wall time [min]: 0.049 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 3 IS -1435.8359286802692623 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.555 Wall time [min]: 0.068 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 4 IS -1469.8478809230882689 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.646 Wall time [min]: 0.082 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 5 IS -1516.7247551676794046 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.735 Wall time [min]: 0.095 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 6 IS -1521.3391960396616014 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.834 Wall time [min]: 0.106 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 7 IS -1544.5209004105156509 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.949 Wall time [min]: 0.118 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 8 IS -1555.4431974357737545 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 1.034 Wall time [min]: 0.128 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 9 IS -1554.2940363843572413 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 1.140 Wall time [min]: 0.141 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 10 IS -1554.6011083915302606 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 1.267 Wall time [min]: 0.154 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 11 IS -1556.4113079214203026 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 1.391 Wall time [min]: 0.168 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 12 IS -1556.5658429036018333 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 1.480 Wall time [min]: 0.181 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 13 IS -1557.0910531567105863 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 1.578 Wall time [min]: 0.191 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 14 IS -1557.1463361723785965 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 1.677 Wall time [min]: 0.201 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 15 IS -1557.1637574157571180 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 1.776 Wall time [min]: 0.210 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 16 IS -1557.1721530615011488 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 1.881 Wall time [min]: 0.220 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 17 IS -1557.1761867809782416 [AU] ====================================================================== ITERATION STEP 18 CPU time [min]: 2.039 Wall time [min]: 0.235 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 18 IS -1557.1770060456578904 [AU] ====================================================================== ITERATION STEP 19 CPU time [min]: 2.142 Wall time [min]: 0.248 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 19 IS -1557.1771225832944765 [AU] ====================================================================== ITERATION STEP 20 CPU time [min]: 2.251 Wall time [min]: 0.262 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 20 IS -1557.1771445692895668 [AU] ====================================================================== ITERATION STEP 21 CPU time [min]: 2.346 Wall time [min]: 0.274 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 21 IS -1557.1771492400364423 [AU] ====================================================================== ITERATION STEP 22 CPU time [min]: 2.465 Wall time [min]: 0.286 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 22 IS -1557.1771585826099908 [AU] ====================================================================== ITERATION STEP 23 CPU time [min]: 2.547 Wall time [min]: 0.296 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 23 IS -1557.1771722567718825 [AU] ====================================================================== ITERATION STEP 24 CPU time [min]: 2.627 Wall time [min]: 0.305 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 24 IS -1557.1771869978890663 [AU] ====================================================================== ITERATION STEP 25 CPU time [min]: 2.709 Wall time [min]: 0.315 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 25 IS -1557.1771920023975326 [AU] ====================================================================== ITERATION STEP 26 CPU time [min]: 2.794 Wall time [min]: 0.325 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 26 IS -1557.1771948323055312 [AU] ====================================================================== ITERATION STEP 27 CPU time [min]: 2.883 Wall time [min]: 0.336 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 27 IS -1557.1771958600024846 [AU] ====================================================================== ITERATION STEP 28 CPU time [min]: 3.127 Wall time [min]: 0.362 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 28 IS -1557.1771959260784115 [AU] ====================================================================== ITERATION STEP 29 CPU time [min]: 3.382 Wall time [min]: 0.404 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 29 IS -1557.1771959298957881 [AU] ====================================================================== ITERATION STEP 30 CPU time [min]: 3.665 Wall time [min]: 0.452 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 30 IS -1557.1771959313693969 [AU] ====================================================================== ITERATION STEP 31 CPU time [min]: 3.885 Wall time [min]: 0.499 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 31 IS -1557.1771959317482015 [AU] ====================================================================== ITERATION STEP 32 CPU time [min]: 4.051 Wall time [min]: 0.528 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 32 IS -1557.1771959320547012 [AU] ====================================================================== ITERATION STEP 33 CPU time [min]: 4.158 Wall time [min]: 0.539 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 33 IS -1557.1771959322898056 [AU] ====================================================================== ITERATION STEP 34 CPU time [min]: 4.247 Wall time [min]: 0.550 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 34 IS -1557.1771959327020340 [AU] ====================================================================== ITERATION STEP 35 CPU time [min]: 4.522 Wall time [min]: 0.574 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 35 IS -1557.1771959333054838 [AU] ====================================================================== ITERATION STEP 36 CPU time [min]: 4.700 Wall time [min]: 0.607 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 36 IS -1557.1771959339296245 [AU] ====================================================================== ITERATION STEP 37 CPU time [min]: 4.820 Wall time [min]: 0.618 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 37 IS -1557.1771959343614071 [AU] ====================================================================== ITERATION STEP 38 CPU time [min]: 4.928 Wall time [min]: 0.630 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 38 IS -1557.1771959347267966 [AU] ====================================================================== ITERATION STEP 39 CPU time [min]: 5.101 Wall time [min]: 0.646 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 39 IS -1557.1771959351879104 [AU] ====================================================================== ITERATION STEP 40 CPU time [min]: 5.212 Wall time [min]: 0.664 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 40 IS -1557.1771959355994568 [AU] ====================================================================== ITERATION STEP 41 CPU time [min]: 5.330 Wall time [min]: 0.679 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 41 IS -1557.1771959360021356 [AU] ====================================================================== ITERATION STEP 42 CPU time [min]: 5.442 Wall time [min]: 0.693 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 42 IS -1557.1771959364664326 [AU] ====================================================================== ITERATION STEP 43 CPU time [min]: 5.560 Wall time [min]: 0.706 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 43 IS -1557.1771959370166769 [AU] ====================================================================== ITERATION STEP 44 CPU time [min]: 5.660 Wall time [min]: 0.718 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 44 IS -1557.1771959371708363 [AU] ====================================================================== ITERATION STEP 45 CPU time [min]: 5.882 Wall time [min]: 0.735 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 45 IS -1557.1771959370657896 [AU] ====================================================================== ITERATION STEP 46 CPU time [min]: 5.968 Wall time [min]: 0.748 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 46 IS -1557.1771959363984479 [AU] ====================================================================== ITERATION STEP 47 CPU time [min]: 6.059 Wall time [min]: 0.758 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 47 IS -1557.1771959350317047 [AU] ====================================================================== ITERATION STEP 48 CPU time [min]: 6.173 Wall time [min]: 0.768 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 48 IS -1557.1771959324576073 [AU] ====================================================================== ITERATION STEP 49 CPU time [min]: 6.287 Wall time [min]: 0.777 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 49 IS -1557.1771959288582821 [AU] ====================================================================== ITERATION STEP 50 CPU time [min]: 6.402 Wall time [min]: 0.787 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 50 IS -1557.1771959219706787 [AU] ====================================================================== ITERATION STEP 51 CPU time [min]: 6.501 Wall time [min]: 0.796 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 51 IS -1557.1771959047205200 [AU] ====================================================================== ITERATION STEP 52 CPU time [min]: 6.592 Wall time [min]: 0.806 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 52 IS -1557.1771958574138353 [AU] ====================================================================== ITERATION STEP 53 CPU time [min]: 6.721 Wall time [min]: 0.819 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 53 IS -1557.1771958587453355 [AU] ====================================================================== ITERATION STEP 54 CPU time [min]: 6.819 Wall time [min]: 0.830 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 54 IS -1557.1771958584836284 [AU] ====================================================================== ITERATION STEP 55 CPU time [min]: 6.901 Wall time [min]: 0.840 ALPHA OCC: 28 BETA OCC: 27 ***HARTREE-FOCK ENERGY IN STEP 55 IS -1557.1771958583717606 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A FINAL ALPHA OCC: 28 FINAL BETA OCC: 27 ***FINAL HARTREE-FOCK ENERGY: -1557.1771958583717606 [AU] ***SEMICANONICAL ROHF ENERGY: -1557.1771958583397009 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2020-02-16 10:59:12 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Sun Feb 16 10:59:13 EST 2020 Allocated memory: 65536 Mb UHF calculation! integral transformation: AOs --- MOs (alpha-alpha) # of basis functions, # of int. blocks 135 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ------ MOs (beta-beta) # of basis functions, # of int. blocks 135 1 100 % second part 100 % integral transformation is completed! integral transformation: AOs ----- MOs (alpha-beta) # of basis functions, # of int. blocks 135 1 integral transformation ======================================== Sun Feb 16 11:07:42 EST 2020 ovirt terminated normally ************************ 2020-02-16 11:07:44 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 15 Number of diagrams in T^2 equations: 37 Number of diagrams in T^3 equations: 47 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Number of floating-point operations per iteration step: 6.2551E+14 Probable CPU time per iteration step (hours): 6255.12 Required memory (Mbytes): 58033.4 Number of intermediates: 70 Number of intermediates to be stored: 29 Length of intermediate file (Mbytes): 6134.7 ************************ 2020-02-16 11:07:54 ************************* Executing xmrcc... ********************************************************************** CC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 246 Number of alpha electrons: 16 Number of beta electrons: 15 Spin multiplicity: 2 z-component of spin: 0.5 Spatial symmetry: 1 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 3332 Number of 2 -fold excitations: 4060650 Number of 3 -fold excitations: 2345138260 Total number of configurations: 2349202243 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 4424.8 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 144006.7050 144006.7050 Integer: 56.9502 Total: 144063.6552 144063.6552 ************************ 2020-02-16 11:07:55 ************************* Executing goldstone... Generation of MRCC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 15 Number of diagrams in T^2 equations: 37 Number of diagrams in T^3 equations: 47 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 30 Number of restricted diagrams in T^2 equations: 126 Number of restricted diagrams in T^3 equations: 274 Optimizing intermediate calculation... Number of floating-point operations per iteration step: 2.2488E+14 Probable CPU time per iteration step (hours): 2248.77 Required memory (Mbytes): 21353.1 Number of intermediates: 210 Number of intermediates to be stored: 100 Length of intermediate file (Mbytes): 49946.4 ************************ 2020-02-16 11:08:04 ************************* Executing xmrcc... ********************************************************************** MRCC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 246 Number of alpha electrons: 16 Number of beta electrons: 15 Number of active particles: 108 Number of active holes: 0 Spin multiplicity: 2 z-component of spin: 0.5 Spatial symmetry: 1 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 3332 Number of 2 -fold excitations: 4060650 Number of 3 -fold excitations: 2345138260 Total number of configurations: 2349202243 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 36278.4 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 36145.9237 36145.9237 Integer: 58.1929 Total: 36204.1166 36204.1166 ************************ 2020-02-16 11:08:27 ************************* Executing goldstone... Generation of MRCC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 15 Number of diagrams in T^2 equations: 34 Number of diagrams in T^3 equations: 2 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 78 Number of restricted diagrams in T^2 equations: 299 Number of restricted diagrams in T^3 equations: 18 Optimizing intermediate calculation... Number of floating-point operations per iteration step: 1.7394E+13 Probable CPU time per iteration step (hours): 173.94 Required memory (Mbytes): 21202.2 Number of intermediates: 239 Number of intermediates to be stored: 105 Length of intermediate file (Mbytes): 4024.6 ************************ 2020-02-16 11:08:35 ************************* Executing xmrcc... ********************************************************************** MRCC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 246 Number of alpha electrons: 16 Number of beta electrons: 15 Number of active particles: 108 Number of active holes: 0 Spin multiplicity: 2 z-component of spin: 0.5 Spatial symmetry: 1 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 3332 Number of 2 -fold excitations: 4060650 Total number of configurations: 4063983 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 3027.3 ====================================================================== Spin case 1 Alpha: 0 Beta: 3 Number of excitations: 11285820 Spin case 2 Alpha: 1 Beta: 2 Number of excitations: 129820320 Spin case 3 Alpha: 2 Beta: 1 Number of excitations: 139093200 Spin case 4 Alpha: 3 Beta: 0 Number of excitations: 13890240 Spin case 5 Alpha: 0 Beta: 3 Number of excitations: 35159670 Spin case 6 Alpha: 1 Beta: 2 Number of excitations: 127416240 Spin case 7 Alpha: 1 Beta: 2 Number of excitations: 264539520 Spin case 8 Alpha: 2 Beta: 1 Number of excitations: 278186400 Spin case 9 Alpha: 2 Beta: 1 Number of excitations: 139093200 Spin case 10 Alpha: 3 Beta: 0 Number of excitations: 42472080 Spin case 11 Alpha: 0 Beta: 3 Number of excitations: 35159670 Spin case 12 Alpha: 1 Beta: 2 Number of excitations: 259640640 Spin case 13 Alpha: 1 Beta: 2 Number of excitations: 129820320 Spin case 14 Alpha: 2 Beta: 1 Number of excitations: 133941600 Spin case 15 Alpha: 2 Beta: 1 Number of excitations: 278186400 Spin case 16 Alpha: 3 Beta: 0 Number of excitations: 41670720 Spin case 17 Alpha: 0 Beta: 3 Number of excitations: 11285820 Spin case 18 Alpha: 1 Beta: 2 Number of excitations: 127416240 Spin case 19 Alpha: 2 Beta: 1 Number of excitations: 133941600 Spin case 20 Alpha: 3 Beta: 0 Number of excitations: 13118560 Number of 3 -fold excitations: 2345138260 Memory requirements /Mbyte/: Minimal Optimal Real*8: 955.4573 1746.5287 Integer: 51.0507 Total: 1006.5080 1797.5794 ************************ 2020-02-16 11:08:36 ************************* Executing mrcc... ********************************************************************** CCSD(T) calculation OpenMP parallel version is running. Number of CPUs: 16 Allocation of 1746.5 Mbytes of memory... Number of spinorbitals: 246 Number of alpha electrons: 16 Number of beta electrons: 15 Number of active particles: 108 Number of active holes: 0 Spin multiplicity: 2 z-component of spin: 0.5 Spatial symmetry: 1 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 3332 Number of 2-fold excitations: 4060650 Total number of determinants: 4063983 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 3027.3 Reading integral list from unit 55... Sorting integrals... Sorting integrals... Sorting integrals... Sorting integrals... Energy of reference determinant [au]: -1557.177195858343 Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 2.17397228 CPU time [min]: 26.588 Wall time [min]: 7.900 Iteration 1 CC energy: -1558.01573640 Energy decrease: 0.83854054 ====================================================================== Norm of residual vector: 0.35214553 CPU time [min]: 48.304 Wall time [min]: 9.889 Iteration 2 CC energy: -1558.01798676 Energy decrease: 0.00225037 ====================================================================== Norm of residual vector: 0.12965861 CPU time [min]: 69.453 Wall time [min]: 11.971 Iteration 3 CC energy: -1558.06010594 Energy decrease: 0.04211917 ====================================================================== Norm of residual vector: 0.04499228 CPU time [min]: 92.346 Wall time [min]: 14.256 Iteration 4 CC energy: -1558.06814543 Energy decrease: 0.00803950 ====================================================================== Norm of residual vector: 0.02206174 CPU time [min]: 114.072 Wall time [min]: 16.583 Iteration 5 CC energy: -1558.06833584 Energy decrease: 0.00019041 ====================================================================== Norm of residual vector: 0.01120934 CPU time [min]: 136.200 Wall time [min]: 18.709 Iteration 6 CC energy: -1558.06819801 Energy decrease: 0.00013783 ====================================================================== Norm of residual vector: 0.00713569 CPU time [min]: 157.675 Wall time [min]: 21.112 Iteration 7 CC energy: -1558.06861466 Energy decrease: 0.00041665 ====================================================================== Norm of residual vector: 0.00447927 CPU time [min]: 179.311 Wall time [min]: 23.240 Iteration 8 CC energy: -1558.06895895 Energy decrease: 0.00034428 ====================================================================== Norm of residual vector: 0.00281012 CPU time [min]: 201.285 Wall time [min]: 25.295 Iteration 9 CC energy: -1558.06903648 Energy decrease: 0.00007753 ====================================================================== Norm of residual vector: 0.00179145 CPU time [min]: 223.315 Wall time [min]: 27.273 Iteration 10 CC energy: -1558.06903725 Energy decrease: 0.00000077 ====================================================================== Norm of residual vector: 0.00107633 CPU time [min]: 245.534 Wall time [min]: 29.328 Iteration 11 CC energy: -1558.06903527 Energy decrease: 0.00000197 ====================================================================== Norm of residual vector: 0.00059281 CPU time [min]: 267.910 Wall time [min]: 31.365 Iteration 12 CC energy: -1558.06902854 Energy decrease: 0.00000673 ====================================================================== Norm of residual vector: 0.00025128 CPU time [min]: 290.641 Wall time [min]: 33.549 Iteration 13 CC energy: -1558.06902985 Energy decrease: 0.00000131 ====================================================================== Norm of residual vector: 0.00011965 CPU time [min]: 313.445 Wall time [min]: 35.633 Iteration 14 CC energy: -1558.06903068 Energy decrease: 0.00000083 ====================================================================== Norm of residual vector: 0.00005404 CPU time [min]: 336.480 Wall time [min]: 37.792 Iteration 15 CC energy: -1558.06902980 Energy decrease: 0.00000088 ====================================================================== Norm of residual vector: 0.00002675 CPU time [min]: 359.146 Wall time [min]: 40.053 Iteration 16 CC energy: -1558.06902911 Energy decrease: 0.00000068 ====================================================================== Norm of residual vector: 0.00001564 CPU time [min]: 381.649 Wall time [min]: 42.148 Iteration 17 CC energy: -1558.06902907 Energy decrease: 0.00000005 ====================================================================== Norm of residual vector: 0.00001020 CPU time [min]: 404.597 Wall time [min]: 44.882 Iteration 18 CC energy: -1558.06902925 Energy decrease: 0.00000018 ====================================================================== Norm of residual vector: 0.00000793 CPU time [min]: 427.272 Wall time [min]: 47.273 Iteration 19 CC energy: -1558.06902928 Energy decrease: 0.00000003 ====================================================================== Norm of residual vector: 0.00000710 CPU time [min]: 450.283 Wall time [min]: 49.666 Iteration 20 CC energy: -1558.06902930 Energy decrease: 0.00000002 ====================================================================== Norm of residual vector: 0.00000725 CPU time [min]: 473.640 Wall time [min]: 51.824 Iteration 21 CC energy: -1558.06902930 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000725 CPU time [min]: 496.414 Wall time [min]: 54.010 Iteration 22 CC energy: -1558.06902918 Energy decrease: 0.00000012 ====================================================================== Norm of residual vector: 0.00000620 CPU time [min]: 519.202 Wall time [min]: 56.177 Iteration 23 CC energy: -1558.06902926 Energy decrease: 0.00000008 ====================================================================== Norm of residual vector: 0.00000526 CPU time [min]: 542.748 Wall time [min]: 58.755 Iteration 24 CC energy: -1558.06902933 Energy decrease: 0.00000007 ====================================================================== Norm of residual vector: 0.00000463 CPU time [min]: 565.680 Wall time [min]: 60.934 Iteration 25 CC energy: -1558.06902924 Energy decrease: 0.00000009 ====================================================================== Norm of residual vector: 0.00000404 CPU time [min]: 589.698 Wall time [min]: 63.107 Iteration 26 CC energy: -1558.06902922 Energy decrease: 0.00000002 ====================================================================== Norm of residual vector: 0.00000355 CPU time [min]: 613.159 Wall time [min]: 65.398 Iteration 27 CC energy: -1558.06902926 Energy decrease: 0.00000004 ====================================================================== Norm of residual vector: 0.00000309 CPU time [min]: 636.755 Wall time [min]: 67.577 Iteration 28 CC energy: -1558.06902926 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000275 CPU time [min]: 661.042 Wall time [min]: 69.941 Iteration 29 CC energy: -1558.06902925 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000263 CPU time [min]: 685.267 Wall time [min]: 72.323 Iteration 30 CC energy: -1558.06902925 Energy decrease: 3.2214E-09 ====================================================================== Norm of residual vector: 0.00000266 CPU time [min]: 709.467 Wall time [min]: 74.679 Iteration 31 CC energy: -1558.06902923 Energy decrease: 0.00000002 ====================================================================== Norm of residual vector: 0.00000273 CPU time [min]: 733.634 Wall time [min]: 76.894 Iteration 32 CC energy: -1558.06902923 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000269 CPU time [min]: 758.363 Wall time [min]: 79.233 Iteration 33 CC energy: -1558.06902926 Energy decrease: 0.00000003 ====================================================================== Norm of residual vector: 0.00000226 CPU time [min]: 782.394 Wall time [min]: 81.487 Iteration 34 CC energy: -1558.06902926 Energy decrease: 1.3890E-09 ====================================================================== Norm of residual vector: 0.00000150 CPU time [min]: 807.814 Wall time [min]: 83.764 Iteration 35 CC energy: -1558.06902926 Energy decrease: 3.1689E-09 ====================================================================== Norm of residual vector: 0.00000088 CPU time [min]: 830.024 Wall time [min]: 85.971 Iteration 36 CC energy: -1558.06902926 Energy decrease: 5.2319E-10 ====================================================================== Iteration has converged in 36 steps. Final results: Total CCSD energy [au]: -1558.069029258412 Perturbative corrections are calculated... ====================================================================== Spin case 1 Alpha: 0 Beta: 3 Number of excitations: 11285820 CPU time [min]: 831.392 Wall time [min]: 86.228 ====================================================================== Spin case 2 Alpha: 1 Beta: 2 Number of excitations: 129820320 CPU time [min]: 840.775 Wall time [min]: 86.846 ====================================================================== Spin case 3 Alpha: 2 Beta: 1 Number of excitations: 139093200 CPU time [min]: 852.047 Wall time [min]: 87.616 ====================================================================== Spin case 4 Alpha: 3 Beta: 0 Number of excitations: 13890240 CPU time [min]: 853.605 Wall time [min]: 87.718 ====================================================================== Spin case 5 Alpha: 0 Beta: 3 Number of excitations: 35159670 CPU time [min]: 856.969 Wall time [min]: 87.949 ====================================================================== Spin case 6 Alpha: 1 Beta: 2 Number of excitations: 127416240 CPU time [min]: 866.759 Wall time [min]: 88.631 ====================================================================== Spin case 7 Alpha: 1 Beta: 2 Number of excitations: 264539520 CPU time [min]: 885.514 Wall time [min]: 89.897 ====================================================================== Spin case 8 Alpha: 2 Beta: 1 Number of excitations: 278186400 CPU time [min]: 909.586 Wall time [min]: 91.573 ====================================================================== Spin case 9 Alpha: 2 Beta: 1 Number of excitations: 139093200 CPU time [min]: 921.024 Wall time [min]: 92.401 ====================================================================== Spin case 10 Alpha: 3 Beta: 0 Number of excitations: 42472080 CPU time [min]: 924.415 Wall time [min]: 92.651 ====================================================================== Spin case 11 Alpha: 0 Beta: 3 Number of excitations: 35159670 CPU time [min]: 927.775 Wall time [min]: 92.885 ====================================================================== Spin case 12 Alpha: 1 Beta: 2 Number of excitations: 259640640 CPU time [min]: 945.558 Wall time [min]: 94.058 ====================================================================== Spin case 13 Alpha: 1 Beta: 2 Number of excitations: 129820320 CPU time [min]: 954.236 Wall time [min]: 94.639 ====================================================================== Spin case 14 Alpha: 2 Beta: 1 Number of excitations: 133941600 CPU time [min]: 964.058 Wall time [min]: 95.339 ====================================================================== Spin case 15 Alpha: 2 Beta: 1 Number of excitations: 278186400 CPU time [min]: 985.851 Wall time [min]: 96.794 ====================================================================== Spin case 16 Alpha: 3 Beta: 0 Number of excitations: 41670720 CPU time [min]: 988.910 Wall time [min]: 97.010 ====================================================================== Spin case 17 Alpha: 0 Beta: 3 Number of excitations: 11285820 CPU time [min]: 989.976 Wall time [min]: 97.080 ====================================================================== Spin case 18 Alpha: 1 Beta: 2 Number of excitations: 127416240 CPU time [min]: 998.246 Wall time [min]: 97.614 ====================================================================== Spin case 19 Alpha: 2 Beta: 1 Number of excitations: 133941600 CPU time [min]: 1007.100 Wall time [min]: 98.188 ====================================================================== Spin case 20 Alpha: 3 Beta: 0 Number of excitations: 13118560 CPU time [min]: 1008.045 Wall time [min]: 98.250 ====================================================================== Number of 3-fold excitations: 2345138260 CPU time [min]: 1008.109 Wall time [min]: 98.261 Total CCSD[T] energy [au]: -1558.108060308188 Total CCSD(T) energy [au]: -1558.104048274985 ************************ 2020-02-16 12:47:00 ************************* Executing goldstone... Generation of MRCC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 15 Number of diagrams in T^2 equations: 37 Number of diagrams in T^3 equations: 47 Translation of diagrams to factorized equations... Number of restricted diagrams in T^1 equations: 30 Number of restricted diagrams in T^2 equations: 126 Number of restricted diagrams in T^3 equations: 274 Optimizing intermediate calculation... Number of floating-point operations per iteration step: 2.2488E+14 Probable CPU time per iteration step (hours): 2248.77 Required memory (Mbytes): 21353.1 Number of intermediates: 210 Number of intermediates to be stored: 100 Length of intermediate file (Mbytes): 49946.4 ************************ 2020-02-16 12:47:24 ************************* Executing xmrcc... ********************************************************************** MRCC( 3 ) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 246 Number of alpha electrons: 16 Number of beta electrons: 15 Number of active particles: 108 Number of active holes: 0 Spin multiplicity: 2 z-component of spin: 0.5 Spatial symmetry: 1 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 3332 Number of 2 -fold excitations: 4060650 Number of 3 -fold excitations: 2345138260 Total number of configurations: 2349202243 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 36278.4 ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 36145.9237 36145.9237 Integer: 58.1929 Total: 36204.1166 36204.1166 ************************ 2020-02-16 12:47:35 ************************* Executing mrcc... ********************************************************************** CCSDT calculation OpenMP parallel version is running. Number of CPUs: 16 Allocation of36145.9 Mbytes of memory... Number of spinorbitals: 246 Number of alpha electrons: 16 Number of beta electrons: 15 Number of active particles: 108 Number of active holes: 0 Spin multiplicity: 2 z-component of spin: 0.5 Spatial symmetry: 1 Convergence criterion: 1.0E-06 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 3332 Number of 2-fold excitations: 4060650 Number of 3-fold excitations: 2345138260 Total number of determinants: 2349202243 Calculation of coupling coefficients... Initial cluster amplitudes are read from unit 16. Length of intermediate file (Mbytes): 36278.4 Reading integral list from unit 55... Sorting integrals... Sorting integrals... Sorting integrals... Sorting integrals... Energy of reference determinant [au]: -1557.177195858343 Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 0.45513694 CPU time [min]: 2512.245 Wall time [min]: 619.330 Iteration 1 CC energy: -1558.06902926 Energy decrease: 3.3083E-10 ====================================================================== Norm of residual vector: 0.11080656 CPU time [min]: 5328.569 Wall time [min]: 1239.283 Iteration 2 CC energy: -1558.09311594 Energy decrease: 0.02408669 ====================================================================== Norm of residual vector: 0.05079788 CPU time [min]: 8103.503 Wall time [min]: 1886.179 Iteration 3 CC energy: -1558.09933043 Energy decrease: 0.00621448 ====================================================================== Norm of residual vector: 0.02470243 CPU time [min]: 10910.935 Wall time [min]: 2556.962 Iteration 4 CC energy: -1558.10175355 Energy decrease: 0.00242313 ====================================================================== Child process recieved SIG# 15, exit Parent process recieves SIG# 31 172341 mrcc Child process recieved SIG# 15, exit Signal handler function recieved SIG# 15 pgrep -l -P 171939 Parent process recieves SIG# 31 Sending signal 15 to child processes (last) pkill -15 -P 171939 Sending SIGKILL to child processes (last) pkill -9 -P 171939