********************************************************************** 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 ************************ 2017-10-11 17:34:33 ************************* Executing minp... Reading input from MINP... Input file: # TITLE basis=aCV6Z-KOPUT uncontract=off iface=cfour calc=CCSDT(Q) mem=768GB core=corr cctol=5 ccmaxit=999 scfmaxit=9999 scftype=ROHF scfiguess=ao rohftype=semicanonical rest=2 refdet=serialno 1,2 3,4 mult=3 symm=6 geom Li Li 1 R R=4.1700 unit=angstroms Checking keyword combinations... Keywords: active=none agrid=ld0006-ld0590 basis=acv6z-koput 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=ccsdt(q) ccmaxit=999 ccprog=mrcc cctol=5 charge=0 cialg=disk ciguess=off cmpgrp=auto core=corr 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=cfour intalg=auto itol=10 lcorthr=loose lccrest=off lmp2dens=on lnoepso=3e-5 lnoepsv=1e-6 localcc=off locintrf=disk maxact=off maxex=0 bfbasis=none mem=768gb 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=serialno rest=2 rgrid=log3 rohftype=semicanonical 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=6 talg=occ temp=298.15 test=off tprint=off uncontract=off unit=angs verbosity=2 wpairtol=0.100000000E-05 ************************ 2017-10-11 19:58:59 ************************* 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: 38 Number of diagrams in T^3 equations: 50 Number of diagrams in T^4 equations: 5 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Number of floating-point operations per iteration step: 9.6011E+14 Probable CPU time per iteration step (hours): 9601.15 Required memory (Mbytes): ********* Number of intermediates: 80 Number of intermediates to be stored: 32 Length of intermediate file (Mbytes): 186646.9 ************************ 2017-10-11 19:59:03 ************************* Executing xmrcc... ********************************************************************** CC(3)(4) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 1116 Number of alpha electrons: 4 Number of beta electrons: 2 Spin multiplicity: 2 z-component of spin: 1.0 Spatial symmetry: 6 Convergence criterion: 1.0E-05 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 584 Number of 2 -fold excitations: 474832 Number of 3 -fold excitations: 187065904 Total number of configurations: 187541321 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 140500.3 ====================================================================== Spin case 1 Alpha: 2 Beta: 2 Number of excitations: 17770330316 Spin case 2 Alpha: 3 Beta: 1 Number of excitations: 15707539840 Spin case 3 Alpha: 4 Beta: 0 Number of excitations: 486274446 Number of 4 -fold excitations: 33964144602 Memory requirements /Mbyte/: Minimal Optimal Real*8: 353730.1022 739655.7902 Integer: 6964.8475 Total: 360694.9497 746620.6377 ************************ 2017-10-12 01:34:37 ************************* 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: 34 Number of diagrams in T^3 equations: 2 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Number of floating-point operations per iteration step: 9.7872E+11 Probable CPU time per iteration step (hours): 9.79 Required memory (Mbytes): ********* Number of intermediates: 49 Number of intermediates to be stored: 20 Length of intermediate file (Mbytes): 184599.5 ************************ 2017-10-12 01:34:39 ************************* Executing xmrcc... ********************************************************************** CC(2)(3) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 1116 Number of alpha electrons: 4 Number of beta electrons: 2 Spin multiplicity: 2 z-component of spin: 1.0 Spatial symmetry: 6 Convergence criterion: 1.0E-05 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 584 Number of 2 -fold excitations: 474832 Total number of configurations: 475417 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 138941.6 ====================================================================== Spin case 1 Alpha: 1 Beta: 2 Number of excitations: 43326024 Spin case 2 Alpha: 2 Beta: 1 Number of excitations: 129479352 Spin case 3 Alpha: 3 Beta: 0 Number of excitations: 14260528 Number of 3 -fold excitations: 187065904 Memory requirements /Mbyte/: Minimal Optimal Real*8: 106639.4302 754899.0236 Integer: 64.7993 Total: 106704.2294 754963.8228 ************************ 2017-10-12 01:34:56 ************************* Executing mrcc... ********************************************************************** CCSD(T) calculation OpenMP parallel version is running. Number of CPUs: 24 Allocation of******* Mbytes of memory... Number of spinorbitals:1116 Number of alpha electrons: 4 Number of beta electrons: 2 Spin multiplicity: 2 z-component of spin: 1.0 Spatial symmetry: 6 Convergence criterion: 1.0E-05 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 584 Number of 2-fold excitations: 474832 Total number of determinants: 475417 Calculation of coupling coefficients... Initial cluster amplitudes are generated. Length of intermediate file (Mbytes): 138941.6 Reading integral list from unit 55... Sorting integrals... Sorting integrals... Sorting integrals... Sorting integrals... Energy of reference determinant [au]: -14.864019536411 Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 1.52164432 CPU time [min]: 594.114 Wall time [min]: 892.952 Iteration 1 CC energy: -14.94793358 Energy decrease: 0.08391405 ====================================================================== Norm of residual vector: 103.47784715 CPU time [min]: 724.096 Wall time [min]: 1088.128 Iteration 2 CC energy: -14.94795115 Energy decrease: 0.00001757 ====================================================================== Norm of residual vector: 1111.73461563 CPU time [min]: 855.889 Wall time [min]: 1282.273 Iteration 3 CC energy: -14.94793806 Energy decrease: 0.00001309 ====================================================================== Norm of residual vector: 1108.54662727 CPU time [min]: 987.414 Wall time [min]: 1515.465 Iteration 4 CC energy: -14.95061621 Energy decrease: 0.00267815 ====================================================================== Norm of residual vector: 2716.46073811 CPU time [min]: 1114.420 Wall time [min]: 1735.292 Iteration 5 CC energy: -14.95061718 Energy decrease: 0.00000097 ====================================================================== Norm of residual vector: 2717.12325935 CPU time [min]: 1238.531 Wall time [min]: 1963.800 Iteration 6 CC energy: -14.95108169 Energy decrease: 0.00046451 ====================================================================== Norm of residual vector: 4609.78583500 CPU time [min]: 1373.514 Wall time [min]: 2193.118 Iteration 7 CC energy: -14.95108003 Energy decrease: 0.00000166 ====================================================================== Norm of residual vector: 4613.31762382 CPU time [min]: 1495.355 Wall time [min]: 2401.218 Iteration 8 CC energy: -14.95457998 Energy decrease: 0.00349995 ====================================================================== Norm of residual vector: 1955.46391930 CPU time [min]: 1620.612 Wall time [min]: 2596.958 Iteration 9 CC energy: -14.95457943 Energy decrease: 0.00000055 ====================================================================== Norm of residual vector: 1947.67262723 CPU time [min]: 1741.365 Wall time [min]: 2789.547 Iteration 10 CC energy: -14.95467007 Energy decrease: 0.00009064 ====================================================================== Norm of residual vector: 1385.92984900 CPU time [min]: 1890.974 Wall time [min]: 3168.629 Iteration 11 CC energy: -14.95467526 Energy decrease: 0.00000519 ====================================================================== Norm of residual vector: 1356.87944936 CPU time [min]: 2039.484 Wall time [min]: 3705.214 Iteration 12 CC energy: -14.95494876 Energy decrease: 0.00027351 ====================================================================== Norm of residual vector: 330.50116305 CPU time [min]: 2194.334 Wall time [min]: 4239.768 Iteration 13 CC energy: -14.95495700 Energy decrease: 0.00000824 ====================================================================== Norm of residual vector: 359.70279004 CPU time [min]: 2347.174 Wall time [min]: 4792.261 Iteration 14 CC energy: -14.95496050 Energy decrease: 0.00000349 ====================================================================== Norm of residual vector: 313.47016908 CPU time [min]: 2504.847 Wall time [min]: 5335.612 Iteration 15 CC energy: -14.95499716 Energy decrease: 0.00003666 ====================================================================== Norm of residual vector: 273.01953843 CPU time [min]: 2677.456 Wall time [min]: 5945.812 Iteration 16 CC energy: -14.95503916 Energy decrease: 0.00004200 ====================================================================== Norm of residual vector: 441.70573682 CPU time [min]: 2844.684 Wall time [min]: 6553.693 Iteration 17 CC energy: -14.95503394 Energy decrease: 0.00000522 ====================================================================== Norm of residual vector: 445.22843261 CPU time [min]: 2997.306 Wall time [min]: 7163.948 Iteration 18 CC energy: -14.95516393 Energy decrease: 0.00013000 ====================================================================== Norm of residual vector: 2373.48515483 CPU time [min]: 3159.678 Wall time [min]: 7789.835 Iteration 19 CC energy: -14.95516311 Energy decrease: 0.00000082 ====================================================================== Norm of residual vector: 2379.63700509 CPU time [min]: 3334.916 Wall time [min]: 8432.214 Iteration 20 CC energy: -14.95538993 Energy decrease: 0.00022682 ====================================================================== Norm of residual vector: 781.82795335 CPU time [min]: 3492.576 Wall time [min]: 9025.920 Iteration 21 CC energy: -14.95540757 Energy decrease: 0.00001763 ====================================================================== Norm of residual vector: 781.52418902 CPU time [min]: 3654.285 Wall time [min]: 9647.600 Iteration 22 CC energy: -14.95556716 Energy decrease: 0.00015959 ====================================================================== Norm of residual vector: 1138.33167826 CPU time [min]: 3818.258 Wall time [min]: 10284.175 Iteration 23 CC energy: -14.95556706 Energy decrease: 0.00000010 ====================================================================== Norm of residual vector: 1111.55570394 CPU time [min]: 3981.146 Wall time [min]: 10914.991 Iteration 24 CC energy: -14.95558259 Energy decrease: 0.00001553 ====================================================================== Norm of residual vector: 561.18349366 CPU time [min]: 4151.048 Wall time [min]: 11576.306 Iteration 25 CC energy: -14.95559461 Energy decrease: 0.00001202 ====================================================================== Norm of residual vector: 561.08001835 CPU time [min]: 4337.413 Wall time [min]: 12205.737 Iteration 26 CC energy: -14.95559218 Energy decrease: 0.00000243 ====================================================================== Norm of residual vector: 555.44852163 CPU time [min]: 4521.542 Wall time [min]: 12854.197 Iteration 27 CC energy: -14.95568736 Energy decrease: 0.00009518 ====================================================================== Norm of residual vector: 560.68389954 CPU time [min]: 4682.752 Wall time [min]: 13271.158 Iteration 28 CC energy: -14.95568723 Energy decrease: 0.00000013 ====================================================================== Norm of residual vector: 568.03771132 CPU time [min]: 4819.022 Wall time [min]: 13604.838 Iteration 29 CC energy: -14.95572708 Energy decrease: 0.00003985 ====================================================================== Norm of residual vector: 631.16346521 CPU time [min]: 4979.277 Wall time [min]: 14010.183 Iteration 30 CC energy: -14.95572717 Energy decrease: 0.00000008 ====================================================================== Norm of residual vector: 635.86403293 CPU time [min]: 5113.051 Wall time [min]: 14297.657 Iteration 31 CC energy: -14.95576416 Energy decrease: 0.00003699 ====================================================================== Norm of residual vector: 569.33756800 CPU time [min]: 5251.293 Wall time [min]: 14534.192 Iteration 32 CC energy: -14.95577971 Energy decrease: 0.00001555 ====================================================================== Norm of residual vector: 582.60058524 CPU time [min]: 5378.268 Wall time [min]: 14781.178 Iteration 33 CC energy: -14.95577509 Energy decrease: 0.00000462 ====================================================================== Norm of residual vector: 584.78689152 CPU time [min]: 5508.030 Wall time [min]: 15030.900 Iteration 34 CC energy: -14.95579718 Energy decrease: 0.00002209 ====================================================================== Norm of residual vector: 1392.17812921 CPU time [min]: 5650.372 Wall time [min]: 15283.054 Iteration 35 CC energy: -14.95579640 Energy decrease: 0.00000077 ====================================================================== Norm of residual vector: 1404.13194475 CPU time [min]: 5788.655 Wall time [min]: 15541.247 Iteration 36 CC energy: -14.95585064 Energy decrease: 0.00005424 ====================================================================== Norm of residual vector: 318.31944027 CPU time [min]: 5917.997 Wall time [min]: 15890.297 Iteration 37 CC energy: -14.95584916 Energy decrease: 0.00000148 ====================================================================== Norm of residual vector: 314.83076043 CPU time [min]: 6053.559 Wall time [min]: 16137.452 Iteration 38 CC energy: -14.95585305 Energy decrease: 0.00000389 ====================================================================== Norm of residual vector: 298.82961261 CPU time [min]: 6183.619 Wall time [min]: 16384.983 Iteration 39 CC energy: -14.95585433 Energy decrease: 0.00000128 ====================================================================== Norm of residual vector: 298.96959495 CPU time [min]: 6311.842 Wall time [min]: 16629.342 Iteration 40 CC energy: -14.95585636 Energy decrease: 0.00000203 ====================================================================== Norm of residual vector: 294.76510968 CPU time [min]: 6442.561 Wall time [min]: 16863.910 Iteration 41 CC energy: -14.95585873 Energy decrease: 0.00000238 ====================================================================== Norm of residual vector: 294.52263458 CPU time [min]: 6573.385 Wall time [min]: 17108.901 Iteration 42 CC energy: -14.95591016 Energy decrease: 0.00005143 ====================================================================== Norm of residual vector: 298.17524547 CPU time [min]: 6716.221 Wall time [min]: 17359.415 Iteration 43 CC energy: -14.95591148 Energy decrease: 0.00000131 ====================================================================== Norm of residual vector: 293.66865473 CPU time [min]: 6842.038 Wall time [min]: 17599.965 Iteration 44 CC energy: -14.95592526 Energy decrease: 0.00001378 ====================================================================== Norm of residual vector: 249.29143373 CPU time [min]: 6973.134 Wall time [min]: 17835.827 Iteration 45 CC energy: -14.95592250 Energy decrease: 0.00000276 ====================================================================== Norm of residual vector: 247.15765128 CPU time [min]: 7110.756 Wall time [min]: 18074.197 Iteration 46 CC energy: -14.95592647 Energy decrease: 0.00000396 ====================================================================== Norm of residual vector: 239.11450594 CPU time [min]: 7241.098 Wall time [min]: 18324.241 Iteration 47 CC energy: -14.95590862 Energy decrease: 0.00001785 ====================================================================== Norm of residual vector: 236.23230762 CPU time [min]: 7367.652 Wall time [min]: 18578.654 Iteration 48 CC energy: -14.95593171 Energy decrease: 0.00002309 ====================================================================== Norm of residual vector: 276.83385295 CPU time [min]: 7508.604 Wall time [min]: 18841.375 Iteration 49 CC energy: -14.95593221 Energy decrease: 0.00000050 ====================================================================== Norm of residual vector: 269.39534350 CPU time [min]: 7657.753 Wall time [min]: 19077.904 Iteration 50 CC energy: -14.95595314 Energy decrease: 0.00002093 ====================================================================== Convergence not achieved in 50 iterations! Final results: Total CCSD energy [au]: -14.955953140504 Perturbative corrections are calculated... ====================================================================== Spin case 1 Alpha: 1 Beta: 2 Number of excitations: 43326024 CPU time [min]: 7715.179 Wall time [min]: 19082.949 ====================================================================== Spin case 2 Alpha: 2 Beta: 1 Number of excitations: 129479352 CPU time [min]: 7792.200 Wall time [min]: 19087.459 ====================================================================== Spin case 3 Alpha: 3 Beta: 0 Number of excitations: 14260528 CPU time [min]: 7804.293 Wall time [min]: 19088.711 ====================================================================== Number of 3-fold excitations: 187065904 CPU time [min]: 7804.455 Wall time [min]: 19088.718 Total CCSD[T] energy [au]: -14.956063330886 Total CCSD(T) energy [au]: -14.956062914449 ************************ 2017-10-25 07:44:13 ************************* 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: 38 Number of diagrams in T^3 equations: 50 Number of diagrams in T^4 equations: 5 Translation of diagrams to factorized equations... Optimizing intermediate calculation... Number of floating-point operations per iteration step: 9.6011E+14 Probable CPU time per iteration step (hours): 9601.15 Required memory (Mbytes): ********* Number of intermediates: 80 Number of intermediates to be stored: 32 Length of intermediate file (Mbytes): 186646.9 ************************ 2017-10-25 07:44:16 ************************* Executing xmrcc... ********************************************************************** CC(3)(4) calculation Allocation of****** Mbytes of memory... Number of spinorbitals: 1116 Number of alpha electrons: 4 Number of beta electrons: 2 Spin multiplicity: 2 z-component of spin: 1.0 Spatial symmetry: 6 Convergence criterion: 1.0E-05 Construction of occupation graphs... Number of 0 -fold excitations: 1 Number of 1 -fold excitations: 584 Number of 2 -fold excitations: 474832 Number of 3 -fold excitations: 187065904 Total number of configurations: 187541321 Calculation of coupling coefficients... Length of intermediate file (Mbytes): 140500.3 ====================================================================== Spin case 1 Alpha: 2 Beta: 2 Number of excitations: 17770330316 Spin case 2 Alpha: 3 Beta: 1 Number of excitations: 15707539840 Spin case 3 Alpha: 4 Beta: 0 Number of excitations: 486274446 Number of 4 -fold excitations: 33964144602 Memory requirements /Mbyte/: Minimal Optimal Real*8: 353730.1022 739655.7902 Integer: 6964.8475 Total: 360694.9497 746620.6377 ************************ 2017-10-25 08:57:42 ************************* Executing mrcc... ********************************************************************** CCSDT(Q) calculation OpenMP parallel version is running. Number of CPUs: 24 Allocation of******* Mbytes of memory... Number of spinorbitals:1116 Number of alpha electrons: 4 Number of beta electrons: 2 Spin multiplicity: 2 z-component of spin: 1.0 Spatial symmetry: 6 Convergence criterion: 1.0E-05 Construction of occupation graphs... Number of 0-fold excitations: 1 Number of 1-fold excitations: 584 Number of 2-fold excitations: 474832 Number of 3-fold excitations: 187065904 Total number of determinants: 187541321 Calculation of coupling coefficients... Initial cluster amplitudes are read from unit 16. Length of intermediate file (Mbytes): 140500.3 Reading integral list from unit 55... Sorting integrals... Sorting integrals... Sorting integrals... Sorting integrals... Energy of reference determinant [au]: -14.864019536411 Calculation of MP denominators... Starting CC iteration... ====================================================================== Norm of residual vector: 216.05501167 CPU time [min]: 1704.765 Wall time [min]: 1205.152 Iteration 1 CC energy: -15.02175498 Energy decrease: 0.06580184 ====================================================================== Norm of residual vector: ************** CPU time [min]: 2915.653 Wall time [min]: 1596.572 Iteration 2 CC energy: -15.02108168 Energy decrease: 0.00067330 ====================================================================== Norm of residual vector: ************** CPU time [min]: 4165.235 Wall time [min]: 2002.890 Iteration 3 CC energy: -14.95313664 Energy decrease: 0.06794503 ====================================================================== Norm of residual vector: 69338.35229423 CPU time [min]: 5390.996 Wall time [min]: 2423.336 Iteration 4 CC energy: -14.95309810 Energy decrease: 0.00003854 ====================================================================== Norm of residual vector: 69440.70371954 CPU time [min]: 6645.867 Wall time [min]: 2833.233 Iteration 5 CC energy: -14.95401800 Energy decrease: 0.00091990 ====================================================================== Norm of residual vector: 83906.75572433 CPU time [min]: 7864.244 Wall time [min]: 3236.644 Iteration 6 CC energy: -14.95406979 Energy decrease: 0.00005179 ====================================================================== Norm of residual vector: 82617.09148452 CPU time [min]: 9168.203 Wall time [min]: 3660.788 Iteration 7 CC energy: -14.95683015 Energy decrease: 0.00276036 ====================================================================== Norm of residual vector: 21438.60809680 CPU time [min]: 10421.913 Wall time [min]: 4036.678 Iteration 8 CC energy: -14.95705436 Energy decrease: 0.00022422 ====================================================================== Norm of residual vector: 21210.75293370 CPU time [min]: 11578.837 Wall time [min]: 4403.999 Iteration 9 CC energy: -14.95704895 Energy decrease: 0.00000541 ====================================================================== Norm of residual vector: 19390.20275973 CPU time [min]: 12795.613 Wall time [min]: 4753.608 Iteration 10 CC energy: -14.95700324 Energy decrease: 0.00004571 ====================================================================== Norm of residual vector: 17406.63327475 CPU time [min]: 13996.191 Wall time [min]: 5130.632 Iteration 11 CC energy: -14.95758142 Energy decrease: 0.00057818 ====================================================================== Norm of residual vector: 4361.77005132 CPU time [min]: 15174.323 Wall time [min]: 5518.923 Iteration 12 CC energy: -14.95760195 Energy decrease: 0.00002053 ====================================================================== Norm of residual vector: 5007.35971420 CPU time [min]: 16382.792 Wall time [min]: 5893.818 Iteration 13 CC energy: -14.95766192 Energy decrease: 0.00005997 ====================================================================== Norm of residual vector: 6058.39726897 CPU time [min]: 17542.079 Wall time [min]: 6263.276 Iteration 14 CC energy: -14.95765979 Energy decrease: 0.00000213 ====================================================================== Norm of residual vector: 5981.96870782 CPU time [min]: 18713.683 Wall time [min]: 6603.983 Iteration 15 CC energy: -14.95750792 Energy decrease: 0.00015188 ====================================================================== Norm of residual vector: 4706.81912661 CPU time [min]: 19925.314 Wall time [min]: 7002.785 Iteration 16 CC energy: -14.95790604 Energy decrease: 0.00039813 ====================================================================== Norm of residual vector: 10276.10532990 CPU time [min]: 21121.338 Wall time [min]: 7380.080 Iteration 17 CC energy: -14.95788740 Energy decrease: 0.00001865 ====================================================================== Norm of residual vector: 11156.13943114 CPU time [min]: 22330.830 Wall time [min]: 7757.495 Iteration 18 CC energy: -14.95799994 Energy decrease: 0.00011255 ====================================================================== Norm of residual vector: 6861.12313291 CPU time [min]: 23506.119 Wall time [min]: 8114.330 Iteration 19 CC energy: -14.95787433 Energy decrease: 0.00012562 ====================================================================== Norm of residual vector: 6581.58471916 CPU time [min]: 24705.516 Wall time [min]: 8478.581 Iteration 20 CC energy: -14.95805537 Energy decrease: 0.00018104 ====================================================================== Norm of residual vector: 9197.54310257 CPU time [min]: 25889.461 Wall time [min]: 8840.942 Iteration 21 CC energy: -14.95801167 Energy decrease: 0.00004370 ====================================================================== Norm of residual vector: 9048.96189291 CPU time [min]: 27124.098 Wall time [min]: 9211.921 Iteration 22 CC energy: -14.95813775 Energy decrease: 0.00012608 ====================================================================== Norm of residual vector: 6807.21499107 CPU time [min]: 28450.007 Wall time [min]: 9573.642 Iteration 23 CC energy: -14.95809378 Energy decrease: 0.00004397 ====================================================================== Norm of residual vector: 13377.66515508 CPU time [min]: 29823.169 Wall time [min]: 10013.634 Iteration 24 CC energy: -14.95811247 Energy decrease: 0.00001869 ====================================================================== Norm of residual vector: 12860.53517424 CPU time [min]: 31262.330 Wall time [min]: 10392.938 Iteration 25 CC energy: -14.95783865 Energy decrease: 0.00027382 ====================================================================== Norm of residual vector: 19913.61125985 CPU time [min]: 32579.551 Wall time [min]: 10766.299 Iteration 26 CC energy: -14.95785762 Energy decrease: 0.00001897 ====================================================================== Norm of residual vector: 19585.77031727 CPU time [min]: 33959.715 Wall time [min]: 11130.347 Iteration 27 CC energy: -14.95769109 Energy decrease: 0.00016653 ====================================================================== Norm of residual vector: 13170.96989695 CPU time [min]: 35145.575 Wall time [min]: 11490.643 Iteration 28 CC energy: -14.95770958 Energy decrease: 0.00001850 ====================================================================== Norm of residual vector: 12384.07292072 CPU time [min]: 36355.473 Wall time [min]: 11872.681 Iteration 29 CC energy: -14.95764409 Energy decrease: 0.00006550 ====================================================================== Norm of residual vector: 4457.20613536 CPU time [min]: 37514.714 Wall time [min]: 12246.663 Iteration 30 CC energy: -14.95763886 Energy decrease: 0.00000523 ====================================================================== Norm of residual vector: 4543.36381345 CPU time [min]: 38727.344 Wall time [min]: 12618.742 Iteration 31 CC energy: -14.95760978 Energy decrease: 0.00002907 ====================================================================== Norm of residual vector: 3598.65359654 CPU time [min]: 39933.060 Wall time [min]: 13021.513 Iteration 32 CC energy: -14.95758859 Energy decrease: 0.00002120 ====================================================================== Norm of residual vector: 3688.20150008 CPU time [min]: 41201.844 Wall time [min]: 13478.550 Iteration 33 CC energy: -14.95755694 Energy decrease: 0.00003164 ====================================================================== Norm of residual vector: 4062.44116064 CPU time [min]: 42413.539 Wall time [min]: 13890.400 Iteration 34 CC energy: -14.95752354 Energy decrease: 0.00003341 ====================================================================== Norm of residual vector: 4218.69339575 CPU time [min]: 43616.038 Wall time [min]: 14348.945 Iteration 35 CC energy: -14.95747019 Energy decrease: 0.00005335 ====================================================================== Norm of residual vector: 4399.82094583 CPU time [min]: 44822.321 Wall time [min]: 14756.298 Iteration 36 CC energy: -14.95741743 Energy decrease: 0.00005276 ====================================================================== Norm of residual vector: 4667.99116302 CPU time [min]: 45976.025 Wall time [min]: 15154.942 Iteration 37 CC energy: -14.95734368 Energy decrease: 0.00007375 ====================================================================== Norm of residual vector: 4511.18536183 CPU time [min]: 47187.249 Wall time [min]: 15611.765 Iteration 38 CC energy: -14.95727799 Energy decrease: 0.00006569 ====================================================================== Norm of residual vector: 5156.31651095 CPU time [min]: 48447.540 Wall time [min]: 15981.569 Iteration 39 CC energy: -14.95720034 Energy decrease: 0.00007765 ====================================================================== Norm of residual vector: 5011.73598029 CPU time [min]: 49663.129 Wall time [min]: 16364.890 Iteration 40 CC energy: -14.95712452 Energy decrease: 0.00007582 ====================================================================== Norm of residual vector: 4854.11948010 CPU time [min]: 50817.359 Wall time [min]: 16811.842 Iteration 41 CC energy: -14.95706284 Energy decrease: 0.00006168 ====================================================================== Norm of residual vector: 5115.78221105 CPU time [min]: 52054.427 Wall time [min]: 17264.769 Iteration 42 CC energy: -14.95702766 Energy decrease: 0.00003518 ====================================================================== Norm of residual vector: 4133.87714528 CPU time [min]: 53294.870 Wall time [min]: 17689.264 Iteration 43 CC energy: -14.95694965 Energy decrease: 0.00007800 ====================================================================== Norm of residual vector: 5657.19131633 CPU time [min]: 55111.849 Wall time [min]: 18112.038 Iteration 44 CC energy: -14.95694973 Energy decrease: 0.00000008 ====================================================================== Norm of residual vector: 5654.22585608 CPU time [min]: 57103.134 Wall time [min]: 18538.313 Iteration 45 CC energy: -14.95685825 Energy decrease: 0.00009148 ====================================================================== Norm of residual vector: 5313.03206130 CPU time [min]: 58303.363 Wall time [min]: 18950.035 Iteration 46 CC energy: -14.95685521 Energy decrease: 0.00000304 ====================================================================== Norm of residual vector: 5274.61178229 CPU time [min]: 59769.751 Wall time [min]: 19365.975 Iteration 47 CC energy: -14.95684221 Energy decrease: 0.00001300 ====================================================================== Norm of residual vector: 6705.13562045 CPU time [min]: 60944.176 Wall time [min]: 19718.993 Iteration 48 CC energy: -14.95682320 Energy decrease: 0.00001901 ====================================================================== Norm of residual vector: 6762.62024000 CPU time [min]: 62210.699 Wall time [min]: 20085.590 Iteration 49 CC energy: -14.95672873 Energy decrease: 0.00009447 ====================================================================== Norm of residual vector: 10050.07406127 CPU time [min]: 63395.488 Wall time [min]: 20521.705 Iteration 50 CC energy: -14.95670961 Energy decrease: 0.00001912 ====================================================================== Convergence not achieved in 50 iterations! Final results: Total CCSDT energy [au]: -14.956709611841 Perturbative corrections are calculated... ====================================================================== Spin case 1 Alpha: 2 Beta: 2 Number of excitations: 17770330316