********************************************************************** 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 ************************ 2019-01-01 23:08:48 ************************* Executing minp... Reading input from MINP... Input file: # CCSD calculation for CaOCH3, with cc-pCVDZ basis basis=cc-pCVDZ calc=CCSD mem=500MB diag=follow nstates=2 rest=3 1 3 dens=6 geom=zmat Ca O 1 R1 X 2 R2 1 A1 C 2 R3 3 A1 1 D1 H 4 R4 2 A2 3 D2 H 4 R4 2 A2 5 D3 H 4 R4 2 A2 5 D4 R1=1.9623418 R2=1 R3=1.4106 R4=1.0937 A1=90 A2=111.3 D1=180 D2=68.7 D3=120 D4=-120 Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=cc-pcvdz 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=ccsd ccmaxit=50 ccprog=mrcc cctol=8 charge=0 cialg=disk ciguess=off cmpgrp=auto core=frozen corembed=off dboc=off dendec=cholesky dens=6 dfalg=invsqrt dfbasis_cor=none dfbasis_scf=none dfintran=ovirt dft=off diag=follow 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=zmat gopt=off ghost=none gtol=7 grdens=off grtol=10 hamilton=dc iface=none intalg=auto itol=12 laptol=1.d-2 lcorthr=loose lccrest=off lmp2dens=on lnoepso=0.d0 lnoepsv=1e-6 localcc=off localcorrsymm=off locintrf=disk maxact=off maxdim=100 maxex=0 mem=500mb molden=on mulmet=0 mult= 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 orblocguess=cholesky osveps=1e-3 ovirt=off ovltol=1e-7 ovosnorb=80.0 ptfreq=0.0 popul=mulli pressure=100000 qscf=off qmmm=off redcost_exc=off refdet=none rest=3 rgrid=log3 rohftype=standard scfalg=auto scfdamp=off scfdiis=on scfdiis_end=50 scfdiis_start=1 scfdiis_step=1 scfdtol=9 scfext=10 scfiguess=sad scflshift=off scfmaxit=50 scftype= scftol=8 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 verbosity=2 wpairtol=0.100000000E-05 ************************ 2019-01-01 23:08:49 ************************* Executing integ... Allocation of 500.0 Mbytes of memory... Number of atoms: 6 Charge: 0 Number of electrons: 37 Number of core electrons: 22 Spin multiplicity: 2 Cartesian coordinates [bohr] Atomic mass [AMU] Z 1 Ca 0.00000000 0.00000000 0.00000000 39.962591 20 2 O 3.70828857 0.00000000 0.00000000 15.994915 8 3 C 6.37393624 0.00000000 -0.00000000 12.000000 6 4 H 7.12470151 0.69948141 1.79407706 1.007825 1 5 H 7.12470151 -1.90345701 -0.29126985 1.007825 1 6 H 7.12470151 1.20397560 -1.50280720 1.007825 1 This molecule is a prolate symmetric top. Rotational constants [cm-1]: 5.369695557342 0.116264905143 0.116264905143 Point group: C3v Computational point group: Cs Cartesian coordinates in standard orientation [bohr] 1 Ca 0.00000000 -0.00000000 -2.21668327 2 O -0.00000000 0.00000000 1.49160530 3 C -0.00000000 0.00000000 4.15725297 4 H -0.00000000 1.92561334 4.90801824 5 H -1.66763007 -0.96280667 4.90801824 6 H 1.66763007 -0.96280667 4.90801824 Nuclear repulsion energy [au]: 103.838242915600 Basis set information: Maximum angular momentum: d Maximum number of contracted Gaussians: 6 Maximum number of primitive Gaussians: 15 Spherical harmonic GTOs are used. 1 Ca cc-pcvdz [ 15s 12p 6d | 6s 5p 3d ] 2 O cc-pcvdz [ 10s 5p 1d | 4s 3p 1d ] 3 C cc-pcvdz [ 10s 5p 1d | 4s 3p 1d ] 4 H cc-pvdz [ 4s 1p | 2s 1p ] 5 H cc-pvdz [ 4s 1p | 2s 1p ] 6 H cc-pvdz [ 4s 1p | 2s 1p ] Total number of basis functions: 87 Generating initial guess for the SCF calculation... CPU time [min]: 0.002 Wall time [min]: 0.003 Character table for point group Cs: E Qh A' 1 1 A" 1 -1 Number of basis functions per irrep: A' 60 A" 27 Calculation of overlap integrals... CPU time [min]: 0.003 Wall time [min]: 0.003 Calculation of the square root of the overlap matrix... Minimum eigenvalue of the overlap matrix: 0.867683E-02 CPU time [min]: 0.004 Wall time [min]: 0.004 Calculation of kinetic energy integrals... CPU time [min]: 0.004 Wall time [min]: 0.004 Calculation of dipole moment integrals... CPU time [min]: 0.005 Wall time [min]: 0.004 Calculation of second moment integrals... CPU time [min]: 0.005 Wall time [min]: 0.004 Calculation of third moment integrals... CPU time [min]: 0.008 Wall time [min]: 0.006 Calculation of linear momentum integrals... CPU time [min]: 0.009 Wall time [min]: 0.006 Calculation of angular momentum integrals... CPU time [min]: 0.010 Wall time [min]: 0.006 Calculation of nuclear attraction integrals... CPU time [min]: 0.010 Wall time [min]: 0.007 Calculation of prescreening integrals... CPU time [min]: 0.022 Wall time [min]: 0.012 Calculation of two-electron integrals... 3% done. 15% done. 35% done. 47% done. 62% done. 79% done. 100% done. CPU time [min]: 0.143 Wall time [min]: 0.073 ************************ 2019-01-01 23:08:53 ************************* Executing scf... Allocation of 500.0 Mbytes of memory... ====================================================================== ITERATION STEP 1 CPU time [min]: 0.002 Wall time [min]: 0.002 ALPHA OCC: 15 4 BETA OCC: 15 3 ***HARTREE-FOCK ENERGY IN STEP 1 IS -790.1368042264351743 [AU] ====================================================================== ITERATION STEP 2 CPU time [min]: 0.005 Wall time [min]: 0.004 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 2 IS -785.6228048590124899 [AU] ====================================================================== ITERATION STEP 3 CPU time [min]: 0.009 Wall time [min]: 0.006 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 3 IS -786.4822014026657371 [AU] ====================================================================== ITERATION STEP 4 CPU time [min]: 0.014 Wall time [min]: 0.008 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 4 IS -789.7612228455421928 [AU] ====================================================================== ITERATION STEP 5 CPU time [min]: 0.018 Wall time [min]: 0.011 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 5 IS -790.8291099976627265 [AU] ====================================================================== ITERATION STEP 6 CPU time [min]: 0.023 Wall time [min]: 0.013 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 6 IS -791.1940912876198126 [AU] ====================================================================== ITERATION STEP 7 CPU time [min]: 0.028 Wall time [min]: 0.016 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 7 IS -791.2663854863121742 [AU] ====================================================================== ITERATION STEP 8 CPU time [min]: 0.032 Wall time [min]: 0.018 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 8 IS -791.2746264134706280 [AU] ====================================================================== ITERATION STEP 9 CPU time [min]: 0.037 Wall time [min]: 0.020 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 9 IS -791.2756069639405041 [AU] ====================================================================== ITERATION STEP 10 CPU time [min]: 0.043 Wall time [min]: 0.024 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 10 IS -791.2757880018466494 [AU] ====================================================================== ITERATION STEP 11 CPU time [min]: 0.047 Wall time [min]: 0.026 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 11 IS -791.2758871546419641 [AU] ====================================================================== ITERATION STEP 12 CPU time [min]: 0.051 Wall time [min]: 0.028 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 12 IS -791.2759106933092426 [AU] ====================================================================== ITERATION STEP 13 CPU time [min]: 0.055 Wall time [min]: 0.030 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 13 IS -791.2759124396106927 [AU] ====================================================================== ITERATION STEP 14 CPU time [min]: 0.060 Wall time [min]: 0.032 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 14 IS -791.2759125874624715 [AU] ====================================================================== ITERATION STEP 15 CPU time [min]: 0.063 Wall time [min]: 0.034 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 15 IS -791.2759125996938110 [AU] ====================================================================== ITERATION STEP 16 CPU time [min]: 0.067 Wall time [min]: 0.036 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 16 IS -791.2759126041067930 [AU] ====================================================================== ITERATION STEP 17 CPU time [min]: 0.071 Wall time [min]: 0.038 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 17 IS -791.2759126046987603 [AU] ====================================================================== ITERATION STEP 18 CPU time [min]: 0.074 Wall time [min]: 0.039 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 18 IS -791.2759126047595828 [AU] ====================================================================== ITERATION STEP 19 CPU time [min]: 0.078 Wall time [min]: 0.041 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 19 IS -791.2759126047724294 [AU] ====================================================================== ITERATION STEP 20 CPU time [min]: 0.081 Wall time [min]: 0.043 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 20 IS -791.2759126047741347 [AU] ====================================================================== ITERATION STEP 21 CPU time [min]: 0.085 Wall time [min]: 0.045 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 21 IS -791.2759126047736800 [AU] ====================================================================== ITERATION STEP 22 CPU time [min]: 0.088 Wall time [min]: 0.047 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 22 IS -791.2759126047740210 [AU] ====================================================================== ITERATION STEP 23 CPU time [min]: 0.092 Wall time [min]: 0.048 ALPHA OCC: 15 4 BETA OCC: 14 4 ***HARTREE-FOCK ENERGY IN STEP 23 IS -791.2759126047743621 [AU] ====================================================================== SUCCESS... THE SCF ITERATION HAS CONVERGED! A' A" FINAL ALPHA OCC: 15 4 FINAL BETA OCC: 14 4 ***FINAL HARTREE-FOCK ENERGY: -791.2759126047743621 [AU] RETURNING FROM SCF ALGORITHM ====================================================================== ************************ 2019-01-01 23:08:56 ************************* Executing ovirt... ovirt, the routine of orbital optimization and integral transformation Tue Jan 1 23:08:56 EST 2019 Allocated memory: 500 Mb UHF calculation! integral transformation: AOs --- MOs (alpha-alpha) # of basis functions, # of int. blocks 87 2 50 % 100 % second part 50 % 100 % integral transformation is completed! integral transformation: AOs ------ MOs (beta-beta) # of basis functions, # of int. blocks 87 2 50 % 100 % second part 50 % 100 % integral transformation is completed! integral transformation: AOs ----- MOs (alpha-beta) # of basis functions, # of int. blocks 87 2 integral transformation ======================================== Tue Jan 1 23:11:35 EST 2019 ovirt terminated normally ************************ 2019-01-01 23:11:36 ************************* Executing goldstone... Generation of CC equations in terms of H and T... Generation of antisymmetrized Goldstone diagrams... Number of diagrams in T^1 equations: 14 Number of diagrams in T^2 equations: 31 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Optimizing right-hand EOMCC calculation... Optimizing left-hand EOMCC calculation... Optimizing density-matrix calculation... Number of floating-point operations per iteration step: 4.1955E+09 Probable CPU time per iteration step (hours): 0.04 Required memory (Mbytes): 2942.4 Number of intermediates: 161 Number of intermediates to be stored: 59 Length of intermediate file (Mbytes): 376.4 ************************ 2019-01-01 23:11:36 ************************* Executing xmrcc... ********************************************************************** CC( 2 ) calculation Allocation of 500.0 Mbytes of memory... Number of spinorbitals: 152 Number of alpha electrons: 8 Number of beta electrons: 7 Spin multiplicity: 2 z-component of spin: 0.5 Spatial symmetry: 1 Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 592 Number of 2 -fold excitations: 191468 Total number of configurations: 192061 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 285.9 Length of dipole integral file (Mbytes): 571.0 ====================================================================== ====================================================================== Memory requirements /Mbyte/: Minimal Optimal Real*8: 125.1909 283.8797 Integer: 0.8634 Total: 126.0543 284.7431 ************************ 2019-01-01 23:11:38 ************************* Executing mrcc... ********************************************************************** CCSD transition moment calculation OpenMP parallel version is running. Number of CPUs: 4 Allocation of 283.9 Mbytes of memory... Number of spinorbitals: 152 Number of alpha electrons: 8 Number of beta electrons: 7 Spin multiplicity: 2 z-component of spin: 0.5 Spatial symmetry: 1 Convergence criterion: 1.0E-08 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 592 Number of 2-fold excitations: 191468 Total number of determinants: 192061 Calculation of coupling coefficients... Initial cluster amplitudes are read from unit 16. Length of intermediate file (Mbytes): 285.9 Reading integral list from unit 55... Sorting integrals... Sorting integrals... Sorting integrals... Sorting integrals... Energy of reference determinant [au]: -791.275912604774 Length of property integral file (Mbytes): 571.0 Property value for ref. det., X-DIP: 0.000000000000 Sorting integrals... Property value for ref. det., Y-DIP: 0.000000002132 Sorting integrals... Property value for ref. det., Z-DIP: -0.225629636088 Sorting integrals... Calculation of diagonal elements of Hamiltonian... Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 1.18616714 CPU time [min]: 0.839 Wall time [min]: 0.661 Iteration 1 CC energy: -791.61812858 Energy decrease: 0.34221598 ====================================================================== Norm of residual vector: 0.17834038 CPU time [min]: 1.191 Wall time [min]: 0.831 Iteration 2 CC energy: -791.62247834 Energy decrease: 0.00434976 ====================================================================== Norm of residual vector: 0.05610166 CPU time [min]: 1.569 Wall time [min]: 1.064 Iteration 3 CC energy: -791.63248725 Energy decrease: 0.01000891 ====================================================================== Norm of residual vector: 0.01671488 CPU time [min]: 1.951 Wall time [min]: 1.263 Iteration 4 CC energy: -791.63494343 Energy decrease: 0.00245617 ====================================================================== Norm of residual vector: 0.00561621 CPU time [min]: 2.270 Wall time [min]: 1.437 Iteration 5 CC energy: -791.63483011 Energy decrease: 0.00011332 ====================================================================== Norm of residual vector: 0.00184458 CPU time [min]: 2.624 Wall time [min]: 1.627 Iteration 6 CC energy: -791.63476341 Energy decrease: 0.00006670 ====================================================================== Norm of residual vector: 0.00090913 CPU time [min]: 2.982 Wall time [min]: 1.827 Iteration 7 CC energy: -791.63477263 Energy decrease: 0.00000923 ====================================================================== Norm of residual vector: 0.00038503 CPU time [min]: 3.324 Wall time [min]: 2.015 Iteration 8 CC energy: -791.63476993 Energy decrease: 0.00000270 ====================================================================== Norm of residual vector: 0.00016122 CPU time [min]: 3.683 Wall time [min]: 2.198 Iteration 9 CC energy: -791.63477097 Energy decrease: 0.00000104 ====================================================================== Norm of residual vector: 0.00006980 CPU time [min]: 4.045 Wall time [min]: 2.410 Iteration 10 CC energy: -791.63477313 Energy decrease: 0.00000217 ====================================================================== Norm of residual vector: 0.00002679 CPU time [min]: 4.438 Wall time [min]: 2.662 Iteration 11 CC energy: -791.63477319 Energy decrease: 0.00000005 ====================================================================== Norm of residual vector: 0.00000955 CPU time [min]: 4.766 Wall time [min]: 2.824 Iteration 12 CC energy: -791.63477313 Energy decrease: 0.00000005 ====================================================================== Norm of residual vector: 0.00000368 CPU time [min]: 5.098 Wall time [min]: 2.986 Iteration 13 CC energy: -791.63477321 Energy decrease: 0.00000007 ====================================================================== Norm of residual vector: 0.00000124 CPU time [min]: 5.448 Wall time [min]: 3.157 Iteration 14 CC energy: -791.63477321 Energy decrease: 0.00000001 ====================================================================== Norm of residual vector: 0.00000052 CPU time [min]: 5.819 Wall time [min]: 3.358 Iteration 15 CC energy: -791.63477319 Energy decrease: 0.00000002 ====================================================================== Norm of residual vector: 0.00000018 CPU time [min]: 6.188 Wall time [min]: 3.561 Iteration 16 CC energy: -791.63477319 Energy decrease: 3.1445E-09 ====================================================================== Norm of residual vector: 0.00000006 CPU time [min]: 6.549 Wall time [min]: 3.746 Iteration 17 CC energy: -791.63477319 Energy decrease: 1.7367E-09 ====================================================================== Norm of residual vector: 0.00000002 CPU time [min]: 6.900 Wall time [min]: 3.909 Iteration 18 CC energy: -791.63477319 Energy decrease: 6.7041E-10 ====================================================================== Norm of residual vector: 0.00000001 CPU time [min]: 7.233 Wall time [min]: 4.060 Iteration 19 CC energy: -791.63477319 Energy decrease: 8.2196E-11 ====================================================================== Iteration has converged in 19 steps. Final results: Total CCSD energy [au]: -791.634773192905 Starting left-hand LR-CC iteration for root 1 ... ====================================================================== Norm of residual vector: 1.18624719 CPU time [min]: 7.678 Wall time [min]: 4.242 Iteration 1 CI energy: -791.63477319 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.30980628 CPU time [min]: 8.312 Wall time [min]: 4.495 Iteration 2 CI energy: -791.63477319 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.05585301 CPU time [min]: 8.921 Wall time [min]: 4.740 Iteration 3 CI energy: -791.63477319 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.01571394 CPU time [min]: 9.508 Wall time [min]: 4.969 Iteration 4 CI energy: -791.63477319 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00497624 CPU time [min]: 10.215 Wall time [min]: 5.264 Iteration 5 CI energy: -791.63477319 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00144533 CPU time [min]: 10.891 Wall time [min]: 5.546 Iteration 6 CI energy: -791.63477319 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00055444 CPU time [min]: 11.553 Wall time [min]: 5.821 Iteration 7 CI energy: -791.63477319 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00017240 CPU time [min]: 12.226 Wall time [min]: 6.103 Iteration 8 CI energy: -791.63477319 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00006823 CPU time [min]: 12.919 Wall time [min]: 6.400 Iteration 9 CI energy: -791.63477319 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00002041 CPU time [min]: 13.556 Wall time [min]: 6.662 Iteration 10 CI energy: -791.63477319 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000883 CPU time [min]: 14.199 Wall time [min]: 6.924 Iteration 11 CI energy: -791.63477319 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000252 CPU time [min]: 14.896 Wall time [min]: 7.204 Iteration 12 CI energy: -791.63477319 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000096 CPU time [min]: 15.530 Wall time [min]: 7.473 Iteration 13 CI energy: -791.63477319 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000026 CPU time [min]: 16.176 Wall time [min]: 7.806 Iteration 14 CI energy: -791.63477319 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000008 CPU time [min]: 16.885 Wall time [min]: 8.187 Iteration 15 CI energy: -791.63477319 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000003 CPU time [min]: 17.519 Wall time [min]: 8.494 Iteration 16 CI energy: -791.63477319 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 0.00000001 CPU time [min]: 18.143 Wall time [min]: 8.770 Iteration 17 CI energy: -791.63477319 Energy decrease: 0.0000E+00 ====================================================================== Norm of residual vector: 3.9246E-09 CPU time [min]: 18.766 Wall time [min]: 9.062 Iteration 18 CI energy: -791.63477319 Energy decrease: 0.0000E+00 ====================================================================== Iteration has converged in 18 steps. Final results: Total CCSD energy [au]: -791.634773192905 ************************ 2019-01-01 23:20:42 ************************* Normal termination of mrcc. **********************************************************************