Gaussian 16 GINC-KIMIK2042 LMORAN ch3f-och2ch3_6311+Gd AM64L-G16RevA.03 13-Mar-2020 Gaussian 16 25-Dec-2016 AM64L-G16RevA.03 14 14 (5D, 7F) 6-311+G(d) RB3LYP 6-311+G(d) FOpt #p opt=maxstep=4 freq b3lyp/6-311+g(d) scrf=(smd,solvent=water)nosymm empiricaldispersion=gd3 78.0489 -1 1 AuxInfo=1/0/N:1,13,14;9,5,8/CRV:2.2,3.1;3.1/rA:14CHHHCHHO1CHHHC2N1/rB:s1;s1;s1;;s5;s5;s5;s5;s9;s9;s9;s1;s13;/rC:;;;;;;;;;;;;;; g16 /mnt/data/applications/G16/g16/l1.exe "/scratch/Gau-5247.inp" -scrdir="/scratch/" mem=3000MB nprocshared=4 #p opt=maxstep=4 freq b3lyp/6-311+g(d) scrf=(smd,solvent=water) nosymm 1/8=4,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=4,6=6,7=11,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/8=4,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=4,6=6,7=11,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7/30=1/1,2,3,16 1/8=4,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 ch3f-och2ch3_6311+Gd 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 1 1 1 12 1 1 16 12 1 1 1 12 14 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 0 1 1 1 0 1 1 0 0 1 1 1 0 2 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /mnt/data/applications/G16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 5 5 5 5 9 9 9 13 2 3 4 13 8 6 7 8 9 10 11 12 14 1.0889 1.089 1.089 1.54 3.0489 1.1113 1.1114 1.4032 1.534 1.0963 1.0977 1.0962 1.16 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 2 2 3 3 4 1 6 6 6 7 7 8 5 5 5 10 10 11 1 1 1 1 1 1 2 5 5 5 5 5 5 9 9 9 9 9 9 3 4 13 4 13 13 8 7 8 9 8 9 9 10 11 12 11 12 12 111.0206 111.0336 107.8516 110.9883 107.9028 107.8867 94.8705 104.7755 111.7397 107.3515 111.7262 107.3339 113.412 110.5564 111.7969 110.5498 108.0246 107.7475 108.0236 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 A22 A23 2 1 2 1 8 13 8 13 5 14 5 14 12 2 12 2 -1 -1 -2 -2 165.5271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 180.0 180.1395 180.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 3 4 13 1 1 1 6 6 6 7 7 7 8 8 8 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 2 2 2 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 6 7 9 10 11 12 10 11 12 10 11 12 62.8003 -61.1776 -179.1826 115.8082 -120.3592 -4.3111 -64.2988 56.0911 176.4751 -176.473 -56.0831 64.3009 59.6291 -179.981 -59.5969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 14 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 2.00D-05 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Berny optimization. local minimum Step number 11 out of a maximum of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00247 0.00312 0.00323 0.01166 0.02036 0.04860 0.05087 0.05437 0.05609 0.06262 0.08306 0.09133 0.09898 0.10827 0.13495 0.14374 0.15367 0.15999 0.16004 0.16195 0.16579 0.17728 0.24955 0.29068 0.32408 0.32509 0.32563 0.34003 0.34108 0.34186 0.34932 0.34982 0.36349 0.47154 1.28442 -2.65060951e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2.06218 2.06210 2.06228 2.74109 5.96262 2.10009 2.10016 2.65196 2.89907 2.07154 2.07447 2.07148 2.18503 1.90166 1.90170 1.91915 1.90131 1.92035 1.91938 1.67770 1.82876 1.95065 1.87396 1.95016 1.87365 1.97820 1.92936 1.95128 1.92940 1.88541 1.88074 1.88538 2.90644 3.14177 3.15751 3.14101 1.04519 -1.02719 -3.13201 2.02782 -2.10496 -0.07680 -1.12186 0.97927 3.08038 -3.08005 -0.97892 1.12219 1.04106 -3.14099 -1.03988 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00004 0.00142 0.00000 -0.00001 0.00003 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00006 0.00006 -0.00011 0.00010 -0.00006 -0.00004 0.00007 -0.00000 0.00002 0.00000 -0.00005 -0.00008 0.00010 -0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00003 0.00006 -0.00074 -0.00000 0.00051 0.00032 0.00041 -0.00056 -0.00036 -0.00032 0.00001 0.00000 0.00001 0.00005 0.00004 0.00005 0.00011 0.00010 0.00011 0.00002 0.00002 0.00002 0.00001 0.00023 -0.00000 0.00001 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00006 -0.00006 0.00009 -0.00009 0.00006 0.00006 -0.00021 0.00001 -0.00003 -0.00001 0.00003 0.00007 -0.00006 0.00001 -0.00003 -0.00000 -0.00000 0.00001 0.00001 0.00016 -0.00005 0.00039 0.00002 -0.00060 -0.00042 -0.00051 -0.00024 -0.00041 -0.00035 -0.00001 -0.00002 -0.00003 -0.00005 -0.00006 -0.00007 -0.00010 -0.00011 -0.00012 -0.00000 0.00000 0.00000 -0.00003 0.00165 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00014 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00003 0.00001 -0.00003 0.00002 -0.00000 -0.00000 0.00000 0.00013 0.00002 -0.00035 0.00002 -0.00010 -0.00010 -0.00010 -0.00080 -0.00077 -0.00068 0.00000 -0.00002 -0.00002 0.00000 -0.00002 -0.00002 0.00001 -0.00001 -0.00001 2.06218 2.06210 2.06228 2.74107 5.96427 2.10009 2.10015 2.65197 2.89906 2.07154 2.07447 2.07149 2.18503 1.90166 1.90170 1.91912 1.90131 1.92036 1.91939 1.67756 1.82876 1.95064 1.87395 1.95015 1.87363 1.97823 1.92937 1.95125 1.92942 1.88541 1.88074 1.88538 2.90657 3.14178 3.15717 3.14103 1.04510 -1.02729 -3.13211 2.02702 -2.10573 -0.07748 -1.12185 0.97926 3.08037 -3.08005 -0.97894 1.12217 1.04107 -3.14100 -1.03989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.001416 0.000559 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.267678e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 5 5 5 5 9 9 9 13 2 3 4 13 8 6 7 8 9 10 11 12 14 1.0913 1.0912 1.0913 1.4505 3.1553 1.1113 1.1114 1.4034 1.5341 1.0962 1.0978 1.0962 1.1563 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 2 2 3 3 4 1 6 6 6 7 7 8 5 5 5 10 10 11 1 1 1 1 1 1 2 5 5 5 5 5 5 9 9 9 9 9 9 3 4 13 4 13 13 8 7 8 9 8 9 9 10 11 12 11 12 12 108.9571 108.9595 109.959 108.9368 110.0281 109.9722 96.1252 104.78 111.7641 107.3698 111.7361 107.3521 113.3425 110.5442 111.8 110.5463 108.0262 107.7583 108.0245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A20 A21 A22 2 1 2 8 13 8 5 14 5 12 2 12 -1 -1 -2 166.5268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.0099 180.9123 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 3 4 13 1 1 1 6 6 6 7 7 7 8 8 1 1 1 2 2 2 5 5 5 5 5 5 5 5 2 2 2 5 5 5 9 9 9 9 9 9 9 9 8 8 8 6 7 9 10 11 12 10 11 12 10 11 59.8852 -58.8538 -179.4507 116.1854 -120.6051 -4.4006 -64.2776 56.1081 176.493 -176.4739 -56.0882 64.2967 59.6486 -179.9657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0052270577 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 78.0489 AuxInfo=1/0/N:1,13,14;9,5,8/CRV:2.2,3.1;3.1/rA:14CHHHCHHO1CHHHC2N1/rB:s1;s1;s1;;s5;s5;s5;s5;s9;s9;s9;s1;s13;/rC:;;;;;;;;;;;;;; 0.000000 1.088904 0.000000 1.089042 1.795125 0.000000 1.089042 1.795264 1.794890 0.000000 4.569129 4.421491 4.308509 4.350413 0.000000 5.285548 5.067371 5.191421 4.923911 1.111344 0.000000 5.198402 4.955064 4.809701 5.168098 1.111379 1.760751 0.000000 3.323461 3.048920 3.234373 3.210548 1.403172 2.087859 2.087723 0.000000 4.834883 5.026300 4.394424 4.484083 1.534021 2.145967 2.145759 2.456147 0.000000 4.638820 4.961937 4.349149 4.063935 2.176225 2.509715 3.068508 2.740095 1.096251 0.000000 5.930361 6.109027 5.456464 5.565023 2.192906 2.474800 2.474486 3.401132 1.097746 1.775257 0.000000 4.538512 4.846259 3.882577 4.358085 2.176121 3.068567 2.509368 2.739747 1.096224 1.770906 1.775224 0.000000 1.540000 2.141363 2.142129 2.141920 6.107033 6.813308 6.716056 4.857458 6.290586 6.022235 7.377825 5.911176 0.000000 2.700000 3.205974 3.206835 3.206590 7.266041 7.967201 7.864962 6.014962 7.409627 7.106947 8.489651 6.991317 1.160000 0.000000 11.3072045 0.6913834 0.6597237 -10.13627 -0.91737 -0.89392 -0.74897 -0.70440 -0.56482 -0.49017 -0.44335 -0.44328 -0.43041 -0.40536 -0.38244 -0.36051 -0.34277 -0.34275 -0.33921 -0.32920 -0.20228 -0.20030 0.00454 0.02315 0.02423 0.02436 0.03767 0.04661 0.04782 0.06200 0.06973 0.07317 0.08726 0.08992 0.09021 0.10671 0.11989 0.12642 0.13703 0.14006 0.16746 0.17304 0.17437 0.17950 0.20233 0.20373 0.22336 0.22717 0.23119 0.23932 0.25987 0.26416 0.26931 0.27409 0.27745 0.29889 0.30604 0.35406 0.38233 0.42450 0.45527 0.45684 0.46854 0.47317 0.50998 0.55757 0.55878 0.56542 0.57984 0.58378 0.59440 0.63483 0.65084 0.65756 0.66839 0.68273 0.71255 0.73046 0.73660 0.77631 0.84408 0.88431 0.88897 0.90920 0.95587 1.00674 1.04790 1.12445 1.12847 1.15151 1.15254 1.22185 1.24102 1.25929 1.25962 1.27309 1.45500 1.54459 1.55648 1.59961 1.60593 1.63568 1.64448 1.64866 1.72233 1.72875 1.73142 1.77380 1.81364 1.87611 2.04173 2.07017 2.07076 2.40050 2.40893 2.47355 2.47581 2.48717 2.49110 2.50781 2.52949 2.55039 2.61910 2.62611 2.85834 2.85979 2.90007 2.92053 2.94448 2.98333 3.01018 3.06554 3.09362 3.14428 3.14814 3.15250 3.16250 3.25735 3.30634 3.66952 3.72581 3.96144 3.96400 4.09950 4.52717 5.09814 5.13427 5.55901 23.47561 23.50692 23.67283 24.14773 35.82820 49.96133 -0.9872 1.4964 1.0888 2.0974 -86.0087 -42.6106 -41.6632 4.8661 3.3140 -1.2365 -29.2479 14.1502 15.0976 4.8661 3.3140 -1.2365 179.0616 -43.9091 -16.7743 -2.1390 -25.2325 -11.9045 -0.7021 -15.2358 -8.0943 -1.8398 -3108.0875 -190.5183 -105.3196 18.5331 26.4009 -56.9069 -36.8956 -18.1731 -33.5071 -400.0809 -380.4868 -51.2768 -17.7633 -6.6696 -18.3156 0 0 0 0 0 0 0 0 0 0 0 0 0 0 78.0489 AuxInfo=1/0/N:1,13,14;9,5,8/CRV:2.2,3.1;3.1/rA:14CHHHCHHO1CHHHC2N1/rB:s1;s1;s1;;s5;s5;s5;s5;s9;s9;s9;s1;s13;/rC:;;;;;;;;;;;;;; 0.000000 1.091260 0.000000 1.091216 1.776313 0.000000 1.091312 1.776417 1.776131 0.000000 4.708504 4.531739 4.392389 4.443555 0.000000 5.420255 5.173330 5.267706 5.017785 1.111320 0.000000 5.326110 5.054681 4.888201 5.247330 1.111355 1.760765 0.000000 3.446946 3.155280 3.291745 3.276502 1.403359 2.088298 2.087987 0.000000 4.994183 5.146939 4.508082 4.607017 1.534121 2.146278 2.146069 2.455409 0.000000 4.802207 5.084990 4.462997 4.201403 2.176128 2.509726 3.068594 2.739014 1.096209 0.000000 6.089768 6.228867 5.572550 5.690753 2.193048 2.475335 2.474944 3.400730 1.097764 1.775257 0.000000 4.694697 4.963139 4.004876 4.474232 2.176132 3.068735 2.509620 2.738540 1.096181 1.770959 1.775215 0.000000 1.450524 2.091771 2.092596 2.091975 6.155936 6.860266 6.755361 4.894263 6.362146 6.103988 7.450771 5.984784 0.000000 2.606794 3.150982 3.151974 3.151021 7.310616 8.010840 7.900273 6.049084 7.474896 7.182538 8.556735 7.057920 1.156270 0.000000 11.4614044 0.6758914 0.6460576 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 162 162 162 MxSgAt= 14 MxSgA2= 14. 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 14 14 14 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0051999670 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 14 14 14 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0051497819 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 14 14 14 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0051786485 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 14 14 14 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0050881518 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 14 14 14 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0050647725 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 14 14 14 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0050215354 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 14 14 14 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0049945687 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 14 14 14 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0049796230 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 14 14 14 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0049838138 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 14 14 14 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0049875770 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 1.47D-05 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 162 162 162 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -287.079272721375 -287.177030354326 -0.097757632952 -287.355813225012 -0.178782870686 -287.393444671230 -0.037631446217 -287.398131562946 -0.004686891716 -287.398413963429 -0.000282400484 -287.398490211859 -0.000076248430 -287.398497518519 -0.000007306660 -287.398497769921 -0.000000251402 -287.398497788683 -0.000000018762 -287.398497789018 -0.000000000335 -287.398497789034 -0.000000000016 -287.398497789037 -0.000000000003 -287.398497789 13 2.860116840348e+02 -1.053070089845e+03 2.929808253374e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 318172743 LenY= 318146058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. -3.88390689e-01 5.88722072e-01 4.28381039e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 6 1 1 1 6 1 1 8 6 1 1 1 6 7 -0.045609064 0.002784407 0.002082587 0.001566421 0.000401096 0.000333638 0.001496618 -0.000748709 0.000181500 0.001481874 0.000006214 -0.000738833 0.000028875 -0.000273921 -0.000101915 0.000063606 0.000011025 0.000016671 0.000041957 -0.000006447 0.000004531 0.000544427 0.000188265 0.000073424 -0.000015335 0.000031518 -0.000001568 0.000006231 0.000006643 -0.000014506 0.000002467 -0.000012729 -0.000015527 0.000007167 -0.000004470 0.000000224 0.031511729 -0.001866733 -0.001423977 0.008873027 -0.000516160 -0.000396249 0.045609064 0.008699569 (Enter /mnt/data/applications/G16/g16/l716.exe) Closed 1 1 1 -287.402534819405 -287.402536233475 -0.000001414070 -287.402536246364 -0.000000012890 -287.402536248488 -0.000000002123 -287.402536249982 -0.000000001494 -287.402536250001 -0.000000000019 -287.402536250012 -0.000000000011 -287.402536250 7 2.861428354847e+02 -1.053557250487e+03 2.931135928723e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 318172743 LenY= 318146058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. (Enter /mnt/data/applications/G16/g16/l716.exe) PT2824S 2020-03-13T11:40:41.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C H H H C H H O C H H H C N -0.335858 0.306164 0.308066 0.308216 -0.366467 0.168164 0.168829 -0.925620 -0.708137 0.233329 0.228178 0.232550 -0.213658 -0.403755 -1.00000 -10.13627 -0.91940 -0.89399 -0.76342 -0.70439 -0.56491 -0.50319 -0.44688 -0.44683 -0.43047 -0.40541 -0.38334 -0.36060 -0.33936 -0.33869 -0.33857 -0.32948 -0.20246 -0.20046 0.00549 0.02295 0.02389 0.02407 0.03813 0.04573 0.04863 0.06196 0.06910 0.07262 0.08703 0.08970 0.09010 0.10665 0.12120 0.12441 0.14001 0.15412 0.17126 0.17365 0.17694 0.18583 0.20161 0.20384 0.22208 0.22716 0.23247 0.24938 0.26008 0.26366 0.27042 0.27484 0.27754 0.30009 0.30697 0.35461 0.38527 0.42505 0.45525 0.45954 0.47027 0.47389 0.51009 0.54667 0.55804 0.56338 0.57853 0.58278 0.59018 0.63211 0.64829 0.65749 0.67467 0.68063 0.71485 0.73038 0.73639 0.79095 0.84610 0.88790 0.89249 0.90871 0.96800 1.00789 1.06342 1.12450 1.12984 1.15851 1.15988 1.22463 1.24087 1.25458 1.25476 1.27240 1.47038 1.54202 1.55650 1.59972 1.60565 1.63531 1.64368 1.64776 1.72381 1.77277 1.77794 1.77947 1.86349 1.88183 2.04172 2.07367 2.07432 2.41559 2.42342 2.47333 2.47394 2.48837 2.49158 2.50971 2.53955 2.59996 2.66418 2.66932 2.86680 2.86785 2.89961 2.92026 2.94330 2.98260 3.00565 3.09353 3.12164 3.14425 3.15617 3.16158 3.16387 3.25699 3.30559 3.68858 3.72697 3.97612 3.97855 4.09769 4.55505 5.09708 5.13238 5.55772 23.49846 23.50718 23.67258 24.32957 35.85246 49.96004 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C H H H C H H O C H H H C N -0.279685 0.306752 0.308521 0.308531 -0.361319 0.168357 0.168998 -0.929648 -0.712913 0.233626 0.227527 0.232843 -0.255286 -0.416303 -1.00000 -4.52978223e-01 5.29053955e-01 3.82425125e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1514 1.3447 0.9720 2.0196 -86.4475 -42.4708 -41.5262 4.8674 3.1869 -1.1711 -29.6327 14.3440 15.2886 4.8674 3.1869 -1.1711 181.0866 -44.5193 -17.1869 -2.3238 -26.0655 -12.1424 -0.9421 -15.4449 -8.2275 -1.7840 -3177.2460 -190.9167 -104.7000 16.6087 22.9373 -61.4074 -36.8181 -21.4034 -33.4451 -407.8390 -387.5634 -51.2207 -17.9034 -7.9464 -19.8405 0 -287.4025363 8.015E-9 8.583E-6 -22.0311674,10.6644311,11.3667364,3.6187805,2.3693938,-0.8706999 C01 [X(C4H8N1O1)] -0.6125159 1.2209835 0.6776674 0.000008331 0.000006688 0.000000647 -0.000024680 -0.000014620 -0.000005013 0.000004241 -0.000001089 -0.000007462 -0.000000093 0.000011247 0.000002344 0.000000376 -0.000012676 0.000007234 -0.000002331 -0.000004690 0.000015391 -0.000000191 -0.000016316 0.000006746 0.000012883 0.000008783 0.000017932 -0.000001428 0.000000844 -0.000005552 -0.000001439 0.000008991 -0.000002779 -0.000000895 -0.000001896 -0.000005210 0.000002719 -0.000001042 -0.000010626 0.000006786 0.000007066 -0.000004529 -0.000004279 0.000008710 -0.000009124 78.0489 AuxInfo=1/0/N:1,13,14;9,5,8/CRV:2.2,3.1;3.1/rA:14CHHHCHHO1CHHHC2N1/rB:s1;s1;s1;;s5;s5;s5;s5;s9;s9;s9;s1;s13;/rC:;;;;;;;;;;;;;; Gaussian 16 GINC-KIMIK2042 LMORAN ch3f-och2ch3_6311+Gd AM64L-G16RevA.03 RB3LYP 6-311+G(d) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 78.0489 AuxInfo=1/0/N:1,13,14;9,5,8/CRV:2.2,3.1;3.1/rA:14CHHHCHHO1CHHHC2N1/rB:s1;s1;s1;;s5;s5;s5;s5;s9;s9;s9;s1;s13;/rC:;;;;;;;;;;;;;; ch3f-och2ch3_6311+Gd Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 12 1 1 1 12 1 1 16 12 1 1 1 12 14 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 14.0030740 0 1 1 1 0 1 1 0 0 1 1 1 0 2 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 4.5500000 (Enter /mnt/data/applications/G16/g16/l101.exe) Structure from the checkpoint file: "/scratch/Gau-5248.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 1 1 1 1 2 5 5 5 5 9 9 9 13 2 3 4 13 8 6 7 8 9 10 11 12 14 1.0913 1.0912 1.0913 1.4505 3.1553 1.1113 1.1114 1.4034 1.5341 1.0962 1.0978 1.0962 1.1563 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 2 2 2 3 3 4 1 6 6 6 7 7 8 5 5 5 10 10 11 1 1 1 1 1 1 2 5 5 5 5 5 5 9 9 9 9 9 9 3 4 13 4 13 13 8 7 8 9 8 9 9 10 11 12 11 12 12 108.9571 108.9595 109.959 108.9368 110.0281 109.9722 96.1252 104.78 111.7641 107.3698 111.7361 107.3521 113.3425 110.5442 111.8 110.5463 108.0262 107.7583 108.0245 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A20 A21 A22 A23 2 1 2 1 8 13 8 13 5 14 5 14 12 2 12 2 -1 -1 -2 -2 166.5268 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.0099 180.9123 179.9668 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 3 4 13 1 1 1 6 6 6 7 7 7 8 8 8 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 2 2 2 5 5 5 9 9 9 9 9 9 9 9 9 8 8 8 6 7 9 10 11 12 10 11 12 10 11 12 59.8852 -58.8538 -179.4507 116.1854 -120.6051 -4.4006 -64.2776 56.1081 176.493 -176.4739 -56.0882 64.2967 59.6486 -179.9657 -59.5808 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00010 0.00054 0.00084 0.00326 0.00696 0.01207 0.02259 0.02536 0.04407 0.04478 0.05360 0.06402 0.07784 0.08294 0.09017 0.10428 0.11859 0.11938 0.11950 0.12780 0.13338 0.16001 0.16282 0.24284 0.26793 0.27844 0.28961 0.32531 0.32662 0.33425 0.33500 0.34258 0.34464 0.35894 0.48540 1.19329 Angle between quadratic step and forces= 55.03 degrees. 1 2 3 0.00922796 0.00006268 0.00000000 0.00003535 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 2.06218 2.06210 2.06228 2.74109 5.96262 2.10009 2.10016 2.65196 2.89907 2.07154 2.07447 2.07148 2.18503 1.90166 1.90170 1.91915 1.90131 1.92035 1.91938 1.67770 1.82876 1.95065 1.87396 1.95016 1.87365 1.97820 1.92936 1.95128 1.92940 1.88541 1.88074 1.88538 2.90644 3.14177 3.15751 3.14101 1.04519 -1.02719 -3.13201 2.02782 -2.10496 -0.07680 -1.12186 0.97927 3.08038 -3.08005 -0.97892 1.12219 1.04106 -3.14099 -1.03988 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 -0.00002 0.00001 -0.00002 0.02820 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00003 0.00009 -0.00021 -0.00001 0.00003 0.00006 -0.01331 0.00002 0.00002 0.00003 -0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00370 -0.00001 0.00119 0.00007 -0.00599 -0.00605 -0.00606 0.00183 -0.00021 0.00074 0.00007 0.00007 0.00007 0.00003 0.00003 0.00004 0.00009 0.00008 0.00009 0.00006 -0.00002 0.00001 -0.00002 0.02820 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00003 0.00009 -0.00021 -0.00001 0.00003 0.00006 -0.01331 0.00002 0.00002 0.00003 -0.00002 0.00000 -0.00004 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00370 -0.00001 0.00119 0.00007 -0.00599 -0.00605 -0.00606 0.00183 -0.00021 0.00074 0.00007 0.00007 0.00007 0.00003 0.00003 0.00004 0.00009 0.00008 0.00009 2.06225 2.06208 2.06229 2.74107 5.99081 2.10009 2.10015 2.65195 2.89907 2.07153 2.07447 2.07148 2.18504 1.90169 1.90179 1.91894 1.90130 1.92039 1.91944 1.66439 1.82877 1.95067 1.87398 1.95014 1.87365 1.97816 1.92935 1.95128 1.92940 1.88542 1.88074 1.88538 2.91014 3.14175 3.15871 3.14109 1.03921 -1.03325 -3.13806 2.02965 -2.10517 -0.07607 -1.12179 0.97934 3.08045 -3.08002 -0.97889 1.12223 1.04115 -3.14091 -1.03979 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000006 0.035060 0.009247 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.032998e-07 6-311+G(d) (5D, 7F) 0.10000e-02 0.10000e-05 F 14 14 14 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0049875770 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.091260 0.000000 1.091216 1.776313 0.000000 1.091312 1.776417 1.776131 0.000000 4.708504 4.531739 4.392389 4.443555 0.000000 5.420255 5.173330 5.267706 5.017785 1.111320 0.000000 5.326110 5.054681 4.888201 5.247330 1.111355 1.760765 0.000000 3.446946 3.155280 3.291745 3.276502 1.403359 2.088298 2.087987 0.000000 4.994183 5.146939 4.508082 4.607017 1.534121 2.146278 2.146069 2.455409 0.000000 4.802207 5.084990 4.462997 4.201403 2.176128 2.509726 3.068594 2.739014 1.096209 0.000000 6.089768 6.228867 5.572550 5.690753 2.193048 2.475335 2.474944 3.400730 1.097764 1.775257 0.000000 4.694697 4.963139 4.004876 4.474232 2.176132 3.068735 2.509620 2.738540 1.096181 1.770959 1.775215 0.000000 1.450524 2.091771 2.092596 2.091975 6.155936 6.860266 6.755361 4.894263 6.362146 6.103988 7.450771 5.984784 0.000000 2.606794 3.150982 3.151974 3.151021 7.310616 8.010840 7.900273 6.049084 7.474896 7.182538 8.556735 7.057920 1.156270 0.000000 11.4614044 0.6758914 0.6460576 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 1.47D-05 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 162 162 162 162 162 MxSgAt= 14 MxSgA2= 14. 1 Closed 1 1 1 -287.402536250015 -287.402536250 1 2.861428352308e+02 -1.053557248740e+03 2.931135913799e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 393216000 LenX= 318172743 LenY= 318146058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Using compressed storage, NAtomX= 14. Will process 15 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 4320 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=80217758. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 393216000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 7.04D-15 2.22D-09 XBig12= 6.58D+01 3.58D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 7.04D-15 2.22D-09 XBig12= 3.37D+01 1.84D+00. 42 vectors produced by pass 2 Test12= 7.04D-15 2.22D-09 XBig12= 5.54D-01 1.18D-01. 42 vectors produced by pass 3 Test12= 7.04D-15 2.22D-09 XBig12= 1.67D-03 9.51D-03. 42 vectors produced by pass 4 Test12= 7.04D-15 2.22D-09 XBig12= 3.71D-06 2.80D-04. 29 vectors produced by pass 5 Test12= 7.04D-15 2.22D-09 XBig12= 5.90D-09 1.66D-05. 7 vectors produced by pass 6 Test12= 7.04D-15 2.22D-09 XBig12= 7.72D-12 5.74D-07. 2 vectors produced by pass 7 Test12= 7.04D-15 2.22D-09 XBig12= 6.39D-15 1.78D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 248 with 45 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 85.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 108.410 0.378 74.793 -0.645 1.251 73.352 112.469 -0.402 70.680 -1.070 0.472 69.929 (Enter /mnt/data/applications/G16/g16/l716.exe) PT1757.100S 2020-03-13T11:48:02.000+01:00 -10.13627 -0.91940 -0.89399 -0.76342 -0.70439 -0.56491 -0.50319 -0.44688 -0.44683 -0.43047 -0.40541 -0.38334 -0.36060 -0.33936 -0.33869 -0.33857 -0.32948 -0.20246 -0.20046 0.00549 0.02295 0.02389 0.02407 0.03813 0.04573 0.04863 0.06196 0.06910 0.07262 0.08703 0.08970 0.09010 0.10665 0.12120 0.12441 0.14001 0.15412 0.17126 0.17365 0.17694 0.18583 0.20161 0.20384 0.22208 0.22716 0.23247 0.24938 0.26008 0.26366 0.27042 0.27484 0.27754 0.30009 0.30697 0.35461 0.38527 0.42505 0.45525 0.45954 0.47027 0.47389 0.51009 0.54667 0.55804 0.56338 0.57853 0.58278 0.59018 0.63211 0.64829 0.65749 0.67467 0.68063 0.71485 0.73038 0.73639 0.79095 0.84610 0.88790 0.89249 0.90871 0.96800 1.00789 1.06342 1.12450 1.12984 1.15851 1.15988 1.22463 1.24087 1.25458 1.25476 1.27240 1.47038 1.54202 1.55650 1.59972 1.60565 1.63531 1.64368 1.64776 1.72381 1.77277 1.77794 1.77947 1.86349 1.88183 2.04172 2.07367 2.07432 2.41559 2.42342 2.47333 2.47394 2.48837 2.49158 2.50971 2.53955 2.59996 2.66418 2.66932 2.86680 2.86785 2.89961 2.92026 2.94330 2.98260 3.00565 3.09353 3.12164 3.14425 3.15617 3.16158 3.16387 3.25699 3.30559 3.68858 3.72697 3.97612 3.97855 4.09769 4.55505 5.09708 5.13238 5.55772 23.49846 23.50718 23.67258 24.32957 35.85246 49.96004 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 C H H H C H H O C H H H C N -0.279685 0.306752 0.308521 0.308531 -0.361319 0.168357 0.168998 -0.929647 -0.712913 0.233626 0.227527 0.232843 -0.255286 -0.416303 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 5 8 9 13 14 C C O C C N 0.644118 -0.023965 -0.929647 -0.018918 -0.255286 -0.416303 -1.00000 -4.52978821e-01 5.29053937e-01 3.82425030e-01 1.08409703e+02 3.77590674e-01 7.47930054e+01 -6.44932331e-01 1.25147727e+00 7.33520407e+01 -10.0648 -0.0009 -0.0004 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