Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevC.01 20-Mar-2024 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 19 19 (5D, 7F) def2SVP UM062X def2SVP FOpt #popt=(gdiis) freq scrf=(smd,solvent=n-pentane) nosymm guess=(read) def2svp um062x 186.9797 0 1 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;19;2;3;5;6;7;10;12;14;15;16/rA:19nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0Cl0Cl0/rB:;;;;;;;;;;;;;;;;;;/rC:2.6615,-.4415,.0025;3.2962,-1.2082,-.6874;3.1997,.6435,.5872;4.5759,.8618,.325;4.857,1.7704,.8684;5.1795,.0118,.6744;4.7524,.9953,-.7517;1.2425,-.5592,.2757;.2847,.4972,.7088;-.2538,.2434,1.634;-.5634,.0384,-.5399;-.2856,.6579,-1.4035;.2351,-1.2921,-.5546;-.2957,-2.0788,.0008;.5726,-1.6839,-1.522;.6432,1.5344,.7496;-2.043,.0594,-.4286;-2.7648,1.6302,-.4232;-2.8376,-1.1268,.5342; /home/kwy/g16/g16 Output=/home/kwy/Working/PTSSI/Diradical.log mem=110GB chk=Diradical.chk #p opt=(gdiis) freq scrf=(smd,solvent=n-pentane) nosymm guess=(read) d 1/18=20,19=11,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32201,71=1,72=152,74=-55,116=2/1,2,3 4/5=1/1 5/5=2,38=6,53=152/2 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 1/18=20,19=11,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=43,7=101,11=2,25=1,30=1,70=32205,71=1,72=152,74=-55,116=2/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=152/2 7/30=1/1,2,3,16 1/18=20,19=11,26=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 Title Card Required 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 16 16 12 1 1 1 12 12 1 12 1 12 1 1 1 12 35 35 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 34.9688527 34.9688527 0 0 0 0 1 1 1 0 0 1 0 1 0 1 1 1 0 3 3 -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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /home/kwy/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 4 4 4 8 8 9 9 9 11 11 11 13 13 17 17 2 3 8 4 5 6 7 9 13 10 11 16 12 13 17 14 15 18 19 1.211 1.3449 1.4498 1.4179 1.0954 1.0995 1.0992 1.4903 1.4971 1.1002 1.5776 1.0982 1.0985 1.5519 1.4839 1.0996 1.097 1.7287 1.7221 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 3 1 3 3 3 5 5 6 1 1 9 8 8 8 10 10 11 9 9 9 12 12 13 8 8 8 11 11 14 11 11 18 1 1 1 3 4 4 4 4 4 4 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 3 8 8 4 5 6 7 6 7 7 9 13 13 10 11 16 11 16 16 12 13 17 13 17 17 11 14 15 14 15 15 18 19 19 123.2765 124.6755 112.0366 115.6067 106.5575 110.7946 110.839 110.0456 110.1171 108.4859 128.775 126.4263 94.3404 113.2947 84.8025 118.0662 109.5977 110.2649 118.6566 108.7997 88.864 118.2027 110.2363 107.645 121.7322 85.4852 113.2668 117.1865 111.1116 118.2209 109.783 115.4321 119.4852 115.5617 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|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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2 8 2 2 3 3 1 1 1 1 1 1 13 13 13 1 1 1 9 9 9 8 8 8 10 10 10 16 16 16 9 9 9 12 12 12 17 17 17 9 9 12 12 13 13 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 8 8 8 8 4 4 4 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 4 4 9 13 9 13 5 6 7 10 11 16 10 11 16 11 14 15 11 14 15 12 13 17 12 13 17 12 13 17 8 14 15 8 14 15 8 14 15 18 19 18 19 18 19 1.2429 -177.5791 -158.0952 -22.5778 20.7072 156.2246 -179.8745 -60.1773 60.3172 -124.7933 126.0881 6.2725 89.6377 -19.4809 -139.2965 -126.9841 121.9563 -7.4659 19.7971 -91.2626 139.3152 -92.305 18.7158 144.6096 154.795 -94.1842 31.7096 26.9481 137.9689 -96.1373 -18.6075 94.6126 -137.1469 91.0392 -155.7407 -27.5003 -141.5297 -28.3096 99.9309 72.0542 -72.8056 -51.6083 163.5319 179.8222 34.9624 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|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|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 19 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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. Berny optimization. local minimum Step number 13 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00261 0.00480 0.01330 0.01454 0.02405 0.02501 0.03072 0.03960 0.04020 0.05020 0.05112 0.05379 0.05760 0.06249 0.07335 0.07579 0.07704 0.07994 0.10211 0.10578 0.10813 0.16000 0.16011 0.16114 0.19984 0.21805 0.23755 0.24141 0.25028 0.25170 0.25731 0.25806 0.27783 0.31107 0.31961 0.32908 0.33610 0.33747 0.33762 0.33834 0.33881 0.33992 0.34159 0.34262 0.34500 0.35225 0.38167 0.42842 0.56468 0.99532 1 2 0.00037878 0.00000009 0.00000116 0.00000116 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.28974 2.54158 2.73046 2.67919 2.06940 2.07710 2.07722 2.81977 2.81812 2.08619 2.97229 2.07940 2.07418 2.94348 2.80503 2.08406 2.07957 3.25725 3.26297 2.15300 2.17232 1.95786 2.01638 1.85805 1.93467 1.93491 1.92189 1.92188 1.89264 2.33944 2.28062 1.65957 1.98643 1.51901 2.03981 1.96958 1.89329 2.03666 1.94167 1.55955 2.04807 1.95512 1.88486 2.05926 1.52931 1.98770 2.03236 1.98270 2.02625 1.88932 2.04870 2.06322 2.01226 -0.00188 -3.14126 -3.08002 -0.05262 0.05932 3.08672 -3.13859 -1.04853 1.05440 -1.37193 2.92662 0.85746 1.85654 -0.12810 -2.19725 -2.92997 1.34913 -0.86869 0.12930 -1.87479 2.19058 -1.85793 0.12214 2.24275 2.42443 -1.87869 0.24192 0.21414 2.19421 -1.96837 -0.12215 1.88666 -2.18904 1.84540 -2.42898 -0.22149 -2.23308 -0.22428 1.98321 1.48795 -1.05116 -0.72260 3.02148 -2.96091 0.78317 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 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 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -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 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00004 0.00009 0.00000 -0.00000 0.00000 0.00000 -0.00008 -0.00002 -0.00000 0.00013 -0.00001 -0.00001 0.00008 0.00005 -0.00002 -0.00000 -0.00002 -0.00010 -0.00001 -0.00006 0.00006 0.00000 0.00001 0.00002 -0.00002 0.00000 -0.00001 -0.00000 0.00003 -0.00023 0.00015 0.00003 -0.00006 -0.00002 0.00005 0.00006 -0.00009 0.00009 0.00003 -0.00008 0.00005 0.00003 -0.00012 -0.00006 0.00016 -0.00016 0.00011 -0.00016 0.00009 0.00007 0.00005 0.00006 0.00010 0.00010 0.00003 -0.00046 0.00003 -0.00046 0.00001 0.00003 0.00003 -0.00010 -0.00014 -0.00000 0.00029 0.00025 0.00039 0.00010 -0.00001 -0.00014 -0.00025 -0.00037 -0.00050 -0.00033 -0.00024 -0.00039 -0.00034 -0.00026 -0.00041 -0.00040 -0.00032 -0.00046 0.00025 0.00041 0.00050 0.00037 0.00053 0.00062 0.00035 0.00052 0.00060 -0.00006 -0.00038 -0.00015 -0.00047 -0.00015 -0.00047 0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00003 -0.00005 -0.00001 0.00001 -0.00001 0.00001 0.00004 -0.00001 -0.00003 0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00002 0.00006 -0.00000 -0.00005 0.00005 -0.00000 -0.00005 -0.00002 0.00001 -0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00006 -0.00004 0.00001 -0.00002 -0.00000 -0.00000 0.00003 -0.00001 -0.00011 -0.00010 0.00002 -0.00021 0.00001 -0.00022 -0.00002 -0.00003 -0.00002 -0.00003 -0.00008 -0.00002 0.00015 0.00009 0.00016 0.00007 0.00005 0.00004 -0.00010 -0.00011 -0.00013 -0.00011 -0.00009 -0.00010 -0.00018 -0.00016 -0.00017 -0.00018 -0.00016 -0.00017 0.00009 0.00016 0.00015 0.00007 0.00014 0.00013 0.00009 0.00016 0.00015 0.00008 0.00006 0.00011 0.00008 0.00008 0.00006 -0.00001 -0.00003 0.00007 0.00001 -0.00000 0.00000 -0.00000 -0.00007 -0.00002 -0.00002 0.00013 -0.00000 -0.00000 0.00011 -0.00000 -0.00003 0.00001 -0.00003 -0.00009 0.00003 -0.00007 0.00004 0.00003 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00023 0.00017 0.00009 -0.00006 -0.00007 0.00010 0.00006 -0.00014 0.00007 0.00004 -0.00008 0.00007 0.00004 -0.00014 -0.00007 0.00022 -0.00020 0.00012 -0.00017 0.00008 0.00007 0.00008 0.00004 -0.00001 0.00000 0.00005 -0.00067 0.00004 -0.00068 -0.00001 0.00000 0.00001 -0.00013 -0.00022 -0.00002 0.00044 0.00034 0.00055 0.00017 0.00004 -0.00011 -0.00035 -0.00048 -0.00063 -0.00044 -0.00034 -0.00049 -0.00052 -0.00042 -0.00057 -0.00058 -0.00047 -0.00063 0.00034 0.00057 0.00064 0.00044 0.00067 0.00074 0.00045 0.00068 0.00075 0.00002 -0.00032 -0.00004 -0.00039 -0.00007 -0.00041 2.28973 2.54155 2.73052 2.67920 2.06939 2.07710 2.07722 2.81970 2.81810 2.08617 2.97243 2.07940 2.07418 2.94359 2.80503 2.08404 2.07958 3.25722 3.26288 2.15303 2.17225 1.95790 2.01641 1.85804 1.93468 1.93491 1.92189 1.92188 1.89265 2.33945 2.28039 1.65974 1.98652 1.51895 2.03975 1.96968 1.89335 2.03653 1.94174 1.55960 2.04799 1.95519 1.88490 2.05913 1.52924 1.98792 2.03216 1.98282 2.02608 1.88941 2.04877 2.06330 2.01230 -0.00189 -3.14125 -3.07997 -0.05329 0.05937 3.08604 -3.13860 -1.04853 1.05440 -1.37206 2.92640 0.85744 1.85698 -0.12775 -2.19671 -2.92980 1.34917 -0.86879 0.12895 -1.87527 2.18995 -1.85837 0.12180 2.24226 2.42391 -1.87911 0.24135 0.21356 2.19373 -1.96900 -0.12181 1.88723 -2.18840 1.84584 -2.42830 -0.22075 -2.23264 -0.22360 1.98396 1.48797 -1.05148 -0.72264 3.02109 -2.96098 0.78276 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.001275 0.000379 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.709950e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 4 4 4 8 8 9 9 9 11 11 11 13 13 17 17 2 3 8 4 5 6 7 9 13 10 11 16 12 13 17 14 15 18 19 1.2117 1.3449 1.4449 1.4178 1.0951 1.0992 1.0992 1.4922 1.4913 1.104 1.5729 1.1004 1.0976 1.5576 1.4844 1.1028 1.1005 1.7237 1.7267 -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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 3 1 3 3 3 5 5 6 1 1 9 8 8 8 10 10 11 9 9 9 12 12 13 8 8 8 11 11 14 11 11 18 1 1 1 3 4 4 4 4 4 4 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 3 8 8 4 5 6 7 6 7 7 9 13 13 10 11 16 11 16 16 12 13 17 13 17 17 11 14 15 14 15 15 18 19 19 123.3579 124.4646 112.1774 115.53 106.4582 110.8483 110.8623 110.1161 110.1156 108.4405 134.0399 130.6697 95.0862 113.8142 87.0327 116.8727 112.8486 108.4774 116.6922 111.2496 89.3557 117.3459 112.0201 107.9947 117.9871 87.6232 113.8868 116.4456 113.6004 116.0956 108.2503 117.3818 118.2139 115.2938 -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|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 2 8 2 2 3 3 1 1 1 1 1 1 13 13 13 1 1 1 9 9 9 8 8 8 10 10 10 16 16 16 9 9 9 12 12 12 17 17 17 9 9 12 12 13 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 8 8 8 8 4 4 4 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 4 4 9 13 9 13 5 6 7 10 11 16 10 11 16 11 14 15 11 14 15 12 13 17 12 13 17 12 13 17 8 14 15 8 14 15 8 14 15 18 19 18 19 18 -0.1077 -179.9807 -176.4724 -3.0152 3.399 176.8562 -179.8282 -60.0762 60.4125 -78.6059 167.6829 49.129 106.3717 -7.3395 -125.8934 -167.8749 77.2996 -49.772 7.4081 -107.4174 125.511 -106.4513 6.9979 128.5 138.9098 -107.641 13.8611 12.2696 125.7188 -112.7791 -6.9986 108.0975 -125.4228 105.7338 -139.1701 -12.6904 -127.9462 -12.8501 113.6296 85.2532 -60.2268 -41.4018 173.1182 -169.6476 -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|-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|-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 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Pentane 1.837100 1.842806 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.9797 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;19;2;3;5;6;7;10;12;14;15;16/rA:19nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0Cl0Cl0/rB:;;;;;;;;;;;;;;;;;;/rC:2.6615,-.4415,.0025;3.2962,-1.2082,-.6874;3.1997,.6435,.5872;4.5759,.8618,.325;4.857,1.7704,.8684;5.1795,.0117,.6744;4.7524,.9953,-.7517;1.2425,-.5592,.2757;.2847,.4972,.7088;-.2538,.2434,1.634;-.5634,.0384,-.5399;-.2856,.6579,-1.4034;.2351,-1.2921,-.5546;-.2957,-2.0788,.0008;.5727,-1.6839,-1.522;.6432,1.5344,.7496;-2.043,.0594,-.4287;-2.7648,1.6302,-.4232;-2.8376,-1.1268,.5342; 0.000000 1.211002 0.000000 1.344919 2.250023 0.000000 2.338302 2.635777 1.417917 0.000000 3.234597 3.705204 2.023774 1.095409 0.000000 2.645260 2.624808 2.080003 1.099524 1.798486 0.000000 2.646775 2.642024 2.080295 1.099199 1.799003 1.784268 0.000000 1.449779 2.359259 2.318149 3.623942 4.340783 3.998064 3.973850 0.000000 2.651226 3.731811 2.921156 4.323734 4.748905 4.918920 4.726700 1.490285 0.000000 3.410223 4.483084 3.630696 5.041993 5.388632 5.522214 5.596331 2.174419 1.100172 0.000000 3.305213 4.058602 3.974587 5.276240 5.862054 5.869955 5.405451 2.069758 1.577632 2.205364 0.000000 3.445347 4.101692 4.013732 5.163648 5.731049 5.882358 5.091198 2.576064 2.193757 3.065758 1.098491 0.000000 2.630768 3.065067 3.720043 4.924961 5.724094 5.259010 5.067276 1.497138 2.190911 2.717859 1.551853 2.189570 0.000000 3.380206 3.759434 4.469072 5.699568 6.489957 5.899353 5.958231 2.179697 2.733840 2.839360 2.201495 3.075926 1.099587 0.000000 2.868914 2.887980 4.094714 5.090951 6.000122 5.377954 5.024147 2.223842 3.133101 3.789178 2.285074 2.496875 1.096969 1.796925 0.000000 2.921603 4.077352 2.712125 4.012357 4.222050 4.785616 4.407981 2.228649 1.098157 1.803675 2.314418 2.503295 3.139493 3.807542 3.939832 0.000000 4.750646 5.493660 5.372003 6.709797 7.226264 7.306376 6.867151 3.416658 2.627446 2.736725 1.483871 2.096839 2.651864 2.794530 3.328082 3.283161 0.000000 5.823894 6.697899 6.129388 7.418641 7.731681 8.181441 7.551137 4.619635 3.444507 3.529941 2.719121 2.837775 4.190130 4.475847 4.830068 3.605395 1.728734 0.000000 5.567019 6.254724 6.291646 7.678398 8.228681 8.098713 7.985297 4.127500 3.523684 3.124589 2.771833 3.667713 3.264079 2.766179 4.020938 4.386782 1.722112 2.919470 0.000000 1.8443998 0.3537258 0.3175262 -10.66612 -10.60350 -10.59352 -10.58433 -10.57540 -10.57271 -9.83168 -9.82741 -7.55814 -7.55385 -7.55334 -7.55159 -7.54900 -7.54729 -1.21460 -1.11466 -1.02937 -0.96887 -0.93901 -0.83549 -0.78552 -0.76648 -0.70393 -0.64170 -0.62573 -0.59161 -0.57044 -0.55687 -0.55152 -0.53079 -0.50929 -0.49966 -0.47048 -0.45994 -0.44514 -0.43727 -0.42915 -0.42007 -0.40688 -0.40390 -0.39406 -0.38006 -0.36031 -0.34796 -0.26461 -0.05804 0.07245 0.08940 0.11645 0.11837 0.12607 0.14008 0.14829 0.16432 0.17087 0.18843 0.19071 0.19733 0.20227 0.22448 0.25861 0.27357 0.30166 0.33362 0.36705 0.39536 0.39831 0.45813 0.47744 0.48204 0.48778 0.49701 0.51922 0.52565 0.53846 0.54694 0.55386 0.57882 0.58350 0.62041 0.63393 0.64725 0.67333 0.67844 0.68658 0.69098 0.69746 0.70177 0.70778 0.71135 0.71786 0.72624 0.73480 0.74361 0.74812 0.75612 0.78368 0.78911 0.79741 0.80220 0.82055 0.82954 0.83287 0.85506 0.86208 0.87321 0.88981 0.89934 0.90133 0.94008 0.95643 0.99355 1.00055 1.07301 1.09420 1.09840 1.10703 1.12290 1.16530 1.16925 1.20064 1.22706 1.26475 1.27995 1.32237 1.34100 1.36129 1.38198 1.41235 1.47820 1.48136 1.51423 1.56754 1.57247 1.61782 1.64547 1.65310 1.68477 1.73713 1.74077 1.77351 1.77780 1.80891 1.81686 1.81866 1.83522 1.84753 1.85619 1.86996 1.87840 1.89930 1.92724 1.93880 1.95061 1.97549 1.98232 2.01167 2.03612 2.05384 2.10171 2.11780 2.15356 2.18697 2.19328 2.25812 2.28585 2.29787 2.34067 2.34641 2.40691 2.43960 2.47316 2.50653 2.54602 2.59238 2.61480 2.65163 2.68678 2.70964 2.75008 2.77219 2.80764 2.82493 2.83697 2.84534 2.93890 2.95874 2.98069 3.00034 3.04135 3.09940 3.14227 3.26034 3.28768 3.49747 3.68351 3.71261 -102.66084 -102.65642 -19.67013 -19.61683 -10.67712 -10.65685 -10.60348 -10.59463 -10.59046 -10.57393 -10.57207 -9.83131 -9.82707 -7.55839 -7.55426 -7.55136 -7.55024 -7.54704 -7.54602 -1.21761 -1.12118 -1.01785 -0.97605 -0.93286 -0.84087 -0.78384 -0.76730 -0.70654 -0.63559 -0.62836 -0.59473 -0.57393 -0.55663 -0.55515 -0.52504 -0.50512 -0.48576 -0.47570 -0.46779 -0.44583 -0.43789 -0.43311 -0.42108 -0.40387 -0.39574 -0.38812 -0.37871 -0.37624 -0.35299 -0.27177 -0.04128 0.07862 0.09106 0.10580 0.12376 0.12986 0.13632 0.15216 0.16174 0.17036 0.18721 0.19288 0.19632 0.20172 0.22862 0.24910 0.27604 0.30340 0.32789 0.36684 0.38850 0.40471 0.45911 0.47534 0.47864 0.48906 0.49650 0.51606 0.52165 0.54266 0.55662 0.56790 0.57829 0.58293 0.61784 0.63369 0.64674 0.67604 0.67964 0.68753 0.69154 0.69662 0.70150 0.70880 0.71211 0.71853 0.72618 0.73459 0.74441 0.74975 0.75407 0.78151 0.78426 0.78982 0.80456 0.82206 0.83127 0.83685 0.85735 0.86036 0.87354 0.89221 0.90075 0.90166 0.93979 0.95816 0.99331 1.00369 1.07072 1.09154 1.09896 1.10792 1.12173 1.16859 1.17076 1.19195 1.22496 1.26509 1.28007 1.31818 1.34170 1.35872 1.38599 1.41364 1.47849 1.48551 1.51282 1.56337 1.56956 1.61390 1.63523 1.64871 1.68038 1.73403 1.73654 1.77043 1.77720 1.80301 1.81157 1.82099 1.84378 1.84549 1.85444 1.87806 1.88267 1.90632 1.93002 1.94100 1.95060 1.97363 1.98261 2.01770 2.05268 2.05679 2.10752 2.11859 2.16440 2.17650 2.18447 2.25004 2.27418 2.30061 2.34415 2.34699 2.40487 2.43871 2.46904 2.50063 2.53794 2.58059 2.61430 2.64957 2.68642 2.70096 2.74314 2.76498 2.79406 2.82265 2.83545 2.84393 2.93770 2.95190 2.97665 3.00398 3.03678 3.09467 3.13243 3.25363 3.27940 3.49391 3.67584 3.70818 0.3926 1.5524 0.6613 1.7324 -79.4956 -78.1820 -77.3669 8.8064 2.5920 -1.9603 -1.1474 0.1661 0.9813 8.8064 2.5920 -1.9603 22.9456 6.1585 0.3759 -15.1727 34.8595 19.3450 -10.4446 0.9091 3.5265 -5.5461 -3038.3264 -566.6908 -218.9432 177.5600 27.7577 42.4822 -0.8417 -42.9713 0.9648 -644.2851 -591.8852 -132.1255 -25.0875 -4.1111 16.2514 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.9797 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;19;2;3;5;6;7;10;12;14;15;16/rA:19nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0Cl0Cl0/rB:;;;;;;;;;;;;;;;;;;/rC:2.683,-.3521,-.1096;3.3122,-1.2767,-.5758;3.2527,.6723,.55;4.6635,.6091,.6753;4.9659,1.5024,1.2319;4.9678,-.2962,1.2194;5.1443,.5988,-.3131;1.2472,-.2145,-.1951;.2789,.8383,.2299;.0453,.8197,1.3087;-.7945,.087,-.6404;-1.0146,.6382,-1.5637;.2284,-1.0637,-.8769;-.0166,-1.991,-.3326;.4304,-1.3235,-1.927;.5121,1.8742,-.0586;-2.0849,-.251,.0106;-3.3098,.9616,.0197;-2.055,-1.2798,1.397; 0.000000 1.211677 0.000000 1.344947 2.251491 0.000000 2.337211 2.635828 1.417766 0.000000 3.232687 3.704828 2.022124 1.095077 0.000000 2.643796 2.631561 2.080244 1.099154 1.798684 0.000000 2.646439 2.634932 2.080463 1.099217 1.798730 1.783473 0.000000 1.444895 2.353161 2.315967 3.620416 4.337358 3.981259 3.982799 0.000000 2.704033 3.784578 2.995639 4.413182 4.838692 4.924632 4.901474 1.492157 0.000000 3.215860 4.314922 3.299235 4.666208 4.968288 5.048159 5.355247 2.185298 1.103964 0.000000 3.545005 4.327607 4.259035 5.638574 6.220154 6.067055 5.969740 2.111270 1.572869 2.245245 0.000000 4.094748 4.833566 4.762232 6.103703 6.657926 6.663890 6.284680 2.777693 2.220375 3.067094 1.097609 0.000000 2.668359 3.105761 3.767778 4.987798 5.785808 5.238832 5.219925 1.491285 2.201139 2.890951 1.557624 2.216518 0.000000 3.165980 3.413222 4.308174 5.447931 6.283034 5.488617 5.774246 2.184518 2.899756 3.255433 2.240070 3.069894 1.102838 0.000000 3.053044 3.183199 4.252588 5.331700 6.207694 5.616357 5.340506 2.212840 3.057560 3.900212 2.268297 2.463379 1.100460 1.785331 0.000000 3.109964 4.246911 3.053945 4.401614 4.651908 5.118380 4.811363 2.218487 1.100371 1.788729 2.289021 2.474584 3.062886 3.910826 3.704479 0.000000 4.770464 5.524890 5.443701 6.835440 7.367472 7.155679 7.286172 3.338644 2.611929 2.714664 1.484357 2.101119 2.607584 2.724585 3.351311 3.356437 0.000000 6.136455 7.015374 6.590315 8.008044 8.381475 8.458153 8.468443 4.711232 3.596976 3.597051 2.743674 2.807099 4.174292 4.437076 4.795894 3.930103 1.723661 0.000000 5.057560 5.718286 5.718405 7.016239 7.553863 7.093559 7.634365 3.817642 3.360879 2.971043 2.758296 3.677911 3.229778 2.766334 4.150686 4.319341 1.726692 2.914741 0.000000 1.9234917 0.3416512 0.3260083 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= 212 212 212 212 212 MxSgAt= 19 MxSgA2= 19. 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. 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= 212 212 212 212 212 MxSgAt= 19 MxSgA2= 19. 1 0.9998 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C O O C H H H C C H C H C H H H C Cl Cl 13 17 17 13 1 1 1 13 13 1 13 1 13 1 1 1 13 35 35 0.05049 -0.04701 -0.00059 0.00167 -0.00001 -0.00094 -0.00111 -0.21148 0.09159 -0.01948 -0.08346 0.00636 0.04113 -0.01823 -0.00609 -0.00599 0.36523 0.03073 0.03346 28.38093 14.24982 0.17823 0.94061 -0.02843 -2.09463 -2.49059 -118.87439 51.48082 -43.54723 -46.91024 14.22472 23.12104 -40.75005 -13.60285 -13.38489 205.29541 6.73747 7.33463 10.12702 5.08469 0.06360 0.33563 -0.01014 -0.74742 -0.88870 -42.41734 18.36964 -15.53873 -16.73874 5.07573 8.25016 -14.54063 -4.85384 -4.77606 73.25451 2.40410 2.61718 9.46686 4.75323 0.05945 0.31375 -0.00948 -0.69869 -0.83077 -39.65223 17.17215 -14.52579 -15.64757 4.74486 7.71235 -13.59275 -4.53742 -4.46472 68.47918 2.24738 2.44657 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 -0.030877 0.264115 0.038543 -0.001029 -0.000772 -0.003080 -0.001219 0.444953 0.041977 -0.005077 0.013955 0.012241 0.017587 -0.004533 0.006214 0.005238 -0.352088 -0.238095 -0.300765 0.006973 0.027385 0.024300 -0.000060 -0.000505 0.001281 -0.000274 -0.004807 -0.050235 -0.004872 -0.003924 -0.004776 -0.001228 0.001677 0.000117 -0.005761 -0.344780 -0.263831 -0.369461 0.023904 -0.291499 -0.062842 0.001089 0.001277 0.001799 0.001492 -0.440146 0.008257 0.009949 -0.010031 -0.007465 -0.016359 0.002855 -0.006330 0.000523 0.696867 0.501927 0.670225 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 0.010738 0.124038 0.013295 -0.002560 -0.002183 -0.001529 -0.002907 0.051470 0.024632 0.008366 0.013283 0.013398 -0.010174 -0.018756 -0.006524 0.010663 0.148957 0.237570 -0.048500 -0.000235 -0.184235 -0.039399 -0.001080 -0.000491 -0.001273 0.001364 -0.077634 0.064654 0.015229 -0.016699 -0.016478 -0.009071 -0.000568 -0.007611 0.004817 0.441879 0.221746 0.285781 -0.020371 0.412202 0.065645 0.000323 -0.000561 -0.000745 0.000464 0.615758 0.018025 -0.006731 0.004508 0.003981 0.009445 -0.004682 -0.007025 -0.004091 0.405861 0.405092 0.267845 0.9495 -0.2972 -0.1003 0.3001 0.7678 0.5661 -0.0912 -0.5676 0.8182 -0.0342 -0.0038 0.0381 -4.591 -0.517 5.108 -1.638 -0.184 1.823 -1.531 -0.172 1.704 1 C 13 0.2413 -0.5483 0.8008 0.1752 0.8362 0.5197 0.9545 -0.0149 -0.2978 -0.6292 0.3096 0.3197 45.531 -22.401 -23.13 16.247 -7.993 -8.253 15.188 -7.472 -7.715 2 O 17 0.2675 -0.4459 0.8542 0.8567 0.5157 9.0E-4 -0.441 0.7316 0.5199 -0.1094 0.0465 0.0629 7.919 -3.365 -4.554 2.826 -1.201 -1.625 2.642 -1.122 -1.519 3 O 17 0.778 0.6105 0.1483 0.2331 -0.4997 0.8342 -0.5834 0.6145 0.5311 -0.0032 6.0E-4 0.0026 -0.435 0.08 0.356 -0.155 0.028 0.127 -0.145 0.027 0.119 4 C 13 0.7155 0.6769 0.1728 -0.3802 0.1699 0.9092 -0.586 0.7162 -0.3789 -0.003 0.0014 0.0016 -1.577 0.735 0.842 -0.563 0.262 0.301 -0.526 0.245 0.281 5 H 1 0.9203 0.3054 0.2444 -0.3878 0.7941 0.4679 -0.0512 -0.5254 0.8493 -0.0039 0.0016 0.0023 -2.094 0.848 1.247 -0.747 0.302 0.445 -0.699 0.283 0.416 6 H 1 0.7528 0.6137 -0.238 -0.2121 0.5684 0.7949 0.6231 -0.548 0.5581 -0.004 0.0015 0.0026 -2.145 0.779 1.365 -0.765 0.278 0.487 -0.715 0.26 0.455 7 H 1 0.07 -0.5758 0.8146 0.1301 0.8149 0.5649 0.989 -0.0664 -0.1319 -0.8821 0.4303 0.4519 -118.37 57.736 60.634 -42.237 20.602 21.636 -39.484 19.259 20.225 8 C 13 -0.1912 0.9782 -0.0813 -0.6013 -0.0512 0.7974 0.7758 0.2013 0.598 -0.0565 -0.0417 0.0982 -7.588 -5.59 13.178 -2.708 -1.995 4.702 -2.531 -1.865 4.396 9 C 13 0.7043 -0.5423 -0.4582 0.4933 0.838 -0.2334 0.5105 -0.0617 0.8577 -0.0214 0.0019 0.0195 -11.431 1.029 10.403 -4.079 0.367 3.712 -3.813 0.343 3.47 10 H 1 0.4869 -0.4817 0.7286 -0.0676 0.8109 0.5813 0.8708 0.3323 -0.3623 -0.0242 -0.0018 0.026 -3.244 -0.242 3.485 -1.157 -0.086 1.244 -1.082 -0.081 1.162 11 C 13 0.5152 -0.5247 0.6777 -0.0188 0.7836 0.621 0.8568 0.3327 -0.3939 -0.0231 -0.0019 0.025 -12.312 -1.036 13.348 -4.393 -0.37 4.763 -4.107 -0.346 4.453 12 H 1 0.117 -0.3731 0.9204 0.4967 0.8245 0.2711 0.86 -0.4255 -0.2818 -0.0213 -0.0043 0.0256 -2.864 -0.571 3.434 -1.022 -0.204 1.225 -0.955 -0.19 1.146 13 C 13 0.7467 0.6491 0.1455 -0.245 0.065 0.9673 -0.6184 0.7579 -0.2075 -0.0209 0.0027 0.0183 -11.177 1.432 9.744 -3.988 0.511 3.477 -3.728 0.478 3.25 14 H 1 0.4185 0.5144 0.7485 0.1635 0.768 -0.6192 0.8934 -0.3815 -0.2374 -0.0154 0.0044 0.011 -8.224 2.343 5.881 -2.935 0.836 2.098 -2.743 0.782 1.962 15 H 1 -0.5069 0.7782 0.3706 0.0246 -0.4168 0.9087 0.8617 0.4697 0.1921 -0.0147 0.0025 0.0121 -7.819 1.35 6.47 -2.79 0.482 2.309 -2.608 0.45 2.158 16 H 1 0.9415 -0.0225 -0.3362 -0.083 0.9516 -0.296 0.3266 0.3066 0.8941 -0.5134 -0.484 0.9975 -68.898 -64.95 133.849 -24.585 -23.176 47.761 -22.982 -21.665 44.647 17 C 13 -0.5267 0.8232 -0.212 0.7999 0.3955 -0.4515 0.2878 0.4074 0.8667 -0.5202 -0.2458 0.7659 -27.224 -12.864 40.088 -9.714 -4.59 14.304 -9.081 -4.291 13.372 18 Cl 35 1.54449253e-01 6.10752482e-01 2.60182212e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 6 8 8 6 1 1 1 6 6 1 6 1 6 1 1 1 6 17 17 -0.000362631 0.000053283 -0.000106554 0.000176179 -0.000366071 0.000215388 0.000595345 0.000116732 0.000218902 0.000474809 -0.000866850 0.000856156 -0.000301008 -0.000148307 -0.000105492 -0.000069207 0.000282196 -0.000188295 -0.000015103 -0.000044431 -0.000053211 0.000586772 -0.000222655 -0.000246642 -0.000088900 0.001417091 -0.002717649 -0.000606793 -0.000431030 0.001521002 -0.000057677 0.001237966 -0.000022245 0.000179063 0.000089787 -0.000093381 0.000317078 0.001662201 -0.000570276 -0.000357233 -0.001289113 0.000898991 0.000049561 -0.000070643 -0.000470817 -0.000071129 -0.000529662 0.000221358 -0.000599054 0.000341117 0.000078734 -0.000426503 -0.001314458 -0.000074573 0.000576431 0.000082847 0.000638604 0.002717649 0.000682286 (Enter /home/kwy/g16/l716.exe) 1.0021 1.0074 1.0089 1.0110 1.0126 1.0133 1.0136 1.0135 1.0134 1.0135 1.0135 open 1 1 1 -1341.48679960862 -1341.48680167427 -0.000002065646 -1341.48680178873 -0.000000114464 -1341.48680179208 -0.000000003347 -1341.48680179487 -0.000000002787 -1341.48680179504 -0.000000000173 -1341.48680179509 -0.000000000051 -1341.48680179510 -0.000000000013 -1341.48680180 8 1.0135 1.336151473366e+03 -4.704517023449e+03 1.259306338859e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763853677 LenY= 14763807867 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. Fock matrices will be formed incrementally for 20 cycles. 1.0135 (Enter /home/kwy/g16/l716.exe) 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 C O O C H H H C C H C H C H H H C Cl Cl 13 17 17 13 1 1 1 13 13 1 13 1 13 1 1 1 13 35 35 0.05362 -0.04833 -0.00025 0.00170 -0.00000 -0.00100 -0.00106 -0.17732 0.10139 -0.02142 -0.02813 0.00360 0.05922 -0.02048 -0.01504 -0.01455 0.37854 0.03270 0.03177 30.13774 14.64901 0.07575 0.95478 -0.00963 -2.23107 -2.37349 -99.67127 56.99341 -47.88219 -15.81302 8.03743 33.28927 -45.77789 -33.61008 -32.50750 212.77705 7.16942 6.96583 10.75389 5.22713 0.02703 0.34069 -0.00344 -0.79610 -0.84692 -35.56519 20.33667 -17.08556 -5.64248 2.86795 11.87844 -16.33469 -11.99291 -11.59948 75.92414 2.55823 2.48558 10.05287 4.88638 0.02527 0.31848 -0.00321 -0.74420 -0.79171 -33.24676 19.01096 -15.97178 -5.27465 2.68100 11.10410 -15.26986 -11.21111 -10.84333 70.97478 2.39146 2.32355 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 -0.022517 0.316505 0.046600 -0.001218 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-0.004030 -0.003112 -0.006808 0.010584 -0.001203 -0.006883 -0.005221 0.601983 0.483505 0.524248 0.9039 -0.4033 -0.1427 0.4176 0.7596 0.4985 -0.0926 -0.5102 0.855 -0.0271 -0.0038 0.0309 -3.632 -0.515 4.147 -1.296 -0.184 1.48 -1.211 -0.172 1.383 1 C 13 -0.1072 -0.5047 0.8566 0.2117 0.8302 0.5157 0.9714 -0.2366 -0.0179 -0.646 0.3179 0.3282 46.747 -23.003 -23.745 16.681 -8.208 -8.473 15.593 -7.673 -7.92 2 O 17 -0.116 -0.4982 0.8593 0.8848 0.3413 0.3173 -0.4514 0.7971 0.4012 -0.107 0.0453 0.0617 7.745 -3.278 -4.467 2.763 -1.17 -1.594 2.583 -1.093 -1.49 3 O 17 0.8114 0.4694 0.3482 -0.1034 -0.471 0.876 -0.5752 0.7469 0.3336 -0.0032 5.0E-4 0.0027 -0.429 0.071 0.358 -0.153 0.025 0.128 -0.143 0.024 0.12 4 C 13 0.7583 0.5142 0.4008 -0.505 0.8521 -0.1378 -0.4124 -0.098 0.9057 -0.0029 0.0015 0.0015 -1.569 0.774 0.795 -0.56 0.276 0.284 -0.523 0.258 0.265 5 H 1 0.8429 0.1218 0.524 -0.286 0.9264 0.2448 -0.4557 -0.3562 0.8158 -0.004 0.0016 0.0024 -2.132 0.829 1.303 -0.761 0.296 0.465 -0.711 0.277 0.434 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2.35581 2.40011 2.40629 2.44159 2.48094 2.52779 2.56114 2.60279 2.66532 2.68838 2.70784 2.75871 2.78345 2.81971 2.82346 2.84365 2.88320 2.92400 2.95836 2.96329 2.97085 3.03131 3.11056 3.14058 3.25893 3.27790 3.49535 3.68295 3.71413 1.15127313e-01 7.65076032e-01 2.80960462e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2926 1.9446 0.0714 1.9678 -79.3462 -79.2512 -75.7049 6.8012 5.2569 -1.6507 -1.2454 -1.1504 2.3959 6.8012 5.2569 -1.6507 18.7113 29.3289 -37.6853 -20.5790 42.8657 8.7959 -8.9410 7.6499 -9.2381 -4.7601 -3043.6658 -457.2391 -325.5673 122.0107 144.2571 19.5343 7.9684 42.1186 10.1505 -653.3308 -601.1681 -128.0331 -10.9872 24.2098 7.0299 0 -1341.4868018 1.013511 0. 0.112919 9.264E-9 1.462E-5 -0.9259569,-0.8553047,1.7812615,5.0565482,3.9083554,-1.2272792 C01 [X(C7H8Cl2O2)] 0.1151273 0.765076 0.028096 0.000021270 0.000003842 -0.000001109 -0.000004745 0.000002033 0.000007200 -0.000001623 -0.000003038 -0.000006869 0.000002061 0.000003388 0.000003588 -0.000002279 0.000003533 0.000000799 -0.000000397 0.000002933 0.000004430 -0.000000563 0.000001332 0.000003551 -0.000059644 0.000012897 0.000008675 0.000030580 0.000013373 0.000035087 0.000003043 0.000002526 -0.000005575 -0.000014473 0.000011952 -0.000031601 0.000003551 -0.000003282 -0.000003629 0.000020890 -0.000049675 0.000001899 -0.000002992 0.000001285 0.000000174 0.000004507 0.000006086 -0.000002970 -0.000002602 -0.000002692 -0.000012498 0.000008175 -0.000000086 0.000019346 -0.000002022 -0.000008013 -0.000006674 -0.000002738 0.000001605 -0.000013827 186.9797 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;19;2;3;5;6;7;10;12;14;15;16/rA:19nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0Cl0Cl0/rB:;;;;;;;;;;;;;;;;;;/rC:2.683,-.3521,-.1096;3.3122,-1.2767,-.5758;3.2527,.6723,.55;4.6635,.6091,.6753;4.9659,1.5024,1.2319;4.9678,-.2962,1.2194;5.1443,.5988,-.3131;1.2472,-.2145,-.1951;.2789,.8383,.2299;.0453,.8197,1.3087;-.7945,.087,-.6404;-1.0146,.6382,-1.5637;.2284,-1.0637,-.8769;-.0166,-1.991,-.3326;.4304,-1.3235,-1.927;.5121,1.8742,-.0586;-2.0849,-.251,.0106;-3.3098,.9616,.0197;-2.055,-1.2798,1.397; Gaussian 16 GINC-LOCALHOST KWY Title Card Required ES64L-G16RevC.01 UM062X def2SVP Freq #PGeom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/def2SVP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 186.9797 AuxInfo=1/0/N:1;4;8;9;11;13;17;18;19;2;3;5;6;7;10;12;14;15;16/rA:19nC0O0O0C0H0H0H0C0C0H0C0H0C0H0H0H0C0Cl0Cl0/rB:;;;;;;;;;;;;;;;;;;/rC:2.683,-.3521,-.1096;3.3122,-1.2767,-.5758;3.2527,.6723,.55;4.6635,.6091,.6753;4.9659,1.5024,1.2319;4.9678,-.2962,1.2194;5.1443,.5988,-.3131;1.2472,-.2145,-.1951;.2789,.8383,.2299;.0453,.8197,1.3087;-.7945,.087,-.6404;-1.0146,.6382,-1.5637;.2284,-1.0637,-.8769;-.0166,-1.991,-.3326;.4304,-1.3235,-1.927;.5121,1.8742,-.0586;-2.0849,-.251,.0106;-3.3098,.9616,.0197;-2.055,-1.2798,1.397; Title Card Required Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 12 16 16 12 1 1 1 12 12 1 12 1 12 1 1 1 12 35 35 12.0000000 15.9949146 15.9949146 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 34.9688527 34.9688527 0 0 0 0 1 1 1 0 0 1 0 1 0 1 1 1 0 3 3 3.6000000 5.6000000 5.6000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 3.6000000 14.2400000 14.2400000 (Enter /home/kwy/g16/l101.exe) Structure from the checkpoint file: "Diradical.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 1 3 4 4 4 8 8 9 9 9 11 11 11 13 13 17 17 2 3 8 4 5 6 7 9 13 10 11 16 12 13 17 14 15 18 19 1.2117 1.3449 1.4449 1.4178 1.0951 1.0992 1.0992 1.4922 1.4913 1.104 1.5729 1.1004 1.0976 1.5576 1.4844 1.1028 1.1005 1.7237 1.7267 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 2 2 3 1 3 3 3 5 5 6 1 1 9 8 8 8 10 10 11 9 9 9 12 12 13 8 8 8 11 11 14 11 11 18 1 1 1 3 4 4 4 4 4 4 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 13 13 13 13 13 13 17 17 17 3 8 8 4 5 6 7 6 7 7 9 13 13 10 11 16 11 16 16 12 13 17 13 17 17 11 14 15 14 15 15 18 19 19 123.3579 124.4646 112.1774 115.53 106.4582 110.8483 110.8623 110.1161 110.1156 108.4405 134.0399 130.6697 95.0862 113.8142 87.0327 116.8727 112.8486 108.4774 116.6922 111.2496 89.3557 117.3459 112.0201 107.9947 117.9871 87.6232 113.8868 116.4456 113.6004 116.0956 108.2503 117.3818 118.2139 115.2938 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|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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2 8 2 2 3 3 1 1 1 1 1 1 13 13 13 1 1 1 9 9 9 8 8 8 10 10 10 16 16 16 9 9 9 12 12 12 17 17 17 9 9 12 12 13 13 1 1 1 1 1 1 3 3 3 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 3 3 8 8 8 8 4 4 4 9 9 9 9 9 9 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 17 17 17 17 17 17 4 4 9 13 9 13 5 6 7 10 11 16 10 11 16 11 14 15 11 14 15 12 13 17 12 13 17 12 13 17 8 14 15 8 14 15 8 14 15 18 19 18 19 18 19 -0.1077 -179.9807 -176.4724 -3.0152 3.399 176.8562 -179.8282 -60.0762 60.4125 -78.6059 167.6829 49.129 106.3717 -7.3395 -125.8934 -167.8749 77.2996 -49.772 7.4081 -107.4174 125.511 -106.4513 6.9979 128.5 138.9098 -107.641 13.8611 12.2696 125.7188 -112.7791 -6.9986 108.0975 -125.4228 105.7338 -139.1701 -12.6904 -127.9462 -12.8501 113.6296 85.2532 -60.2268 -41.4018 173.1182 -169.6476 44.8724 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|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|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. 0.00064 0.00187 0.00210 0.00398 0.00866 0.01325 0.02062 0.02857 0.03113 0.03362 0.03998 0.04169 0.04728 0.04760 0.05151 0.05243 0.05562 0.06497 0.08106 0.08229 0.08443 0.09332 0.09722 0.13278 0.15174 0.18967 0.18999 0.19059 0.19913 0.20675 0.21239 0.21763 0.26182 0.26929 0.28316 0.28614 0.29378 0.29793 0.33467 0.33681 0.34485 0.34533 0.34668 0.34672 0.34803 0.35783 0.36136 0.39677 0.39962 0.50564 0.89615 Angle between quadratic step and forces= 74.99 degrees. 1 2 0.00050327 0.00000020 0.00000015 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 2.28974 2.54158 2.73046 2.67919 2.06940 2.07710 2.07722 2.81977 2.81812 2.08619 2.97229 2.07940 2.07418 2.94348 2.80503 2.08406 2.07957 3.25725 3.26297 2.15300 2.17232 1.95786 2.01638 1.85805 1.93467 1.93491 1.92189 1.92188 1.89264 2.33944 2.28062 1.65957 1.98643 1.51901 2.03981 1.96958 1.89329 2.03666 1.94167 1.55955 2.04807 1.95512 1.88486 2.05926 1.52931 1.98770 2.03236 1.98270 2.02625 1.88932 2.04870 2.06322 2.01226 -0.00188 -3.14126 -3.08002 -0.05262 0.05932 3.08672 -3.13859 -1.04853 1.05440 -1.37193 2.92662 0.85746 1.85654 -0.12810 -2.19725 -2.92997 1.34913 -0.86869 0.12930 -1.87479 2.19058 -1.85793 0.12214 2.24275 2.42443 -1.87869 0.24192 0.21414 2.19421 -1.96837 -0.12215 1.88666 -2.18904 1.84540 -2.42898 -0.22149 -2.23308 -0.22428 1.98321 1.48795 -1.05116 -0.72260 3.02148 -2.96091 0.78317 -0.00001 -0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 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 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -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 -0.00001 0.00000 -0.00001 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 0.00000 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 -0.00001 -0.00003 0.00007 0.00001 -0.00000 0.00000 -0.00000 -0.00007 -0.00002 -0.00003 0.00016 0.00001 -0.00001 0.00014 -0.00002 -0.00003 0.00001 -0.00004 -0.00007 0.00001 -0.00004 0.00003 0.00003 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00007 -0.00020 0.00018 0.00020 -0.00004 -0.00019 0.00019 0.00007 -0.00023 0.00010 0.00004 -0.00010 0.00012 0.00007 -0.00022 -0.00005 0.00028 -0.00026 0.00013 -0.00021 0.00008 0.00014 0.00005 0.00004 -0.00007 -0.00007 0.00034 -0.00102 0.00035 -0.00102 -0.00001 -0.00001 -0.00000 -0.00030 -0.00052 -0.00019 0.00076 0.00054 0.00086 0.00045 0.00029 0.00013 -0.00054 -0.00071 -0.00086 -0.00069 -0.00052 -0.00079 -0.00091 -0.00074 -0.00102 -0.00098 -0.00081 -0.00108 0.00052 0.00083 0.00088 0.00067 0.00098 0.00103 0.00069 0.00100 0.00105 0.00036 -0.00004 0.00024 -0.00016 0.00019 -0.00022 -0.00001 -0.00003 0.00007 0.00001 -0.00000 0.00000 -0.00000 -0.00007 -0.00002 -0.00003 0.00016 0.00001 -0.00001 0.00014 -0.00002 -0.00003 0.00001 -0.00004 -0.00007 0.00001 -0.00004 0.00003 0.00003 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00007 -0.00020 0.00018 0.00020 -0.00004 -0.00019 0.00019 0.00007 -0.00023 0.00010 0.00004 -0.00010 0.00012 0.00007 -0.00022 -0.00005 0.00028 -0.00026 0.00013 -0.00021 0.00008 0.00014 0.00005 0.00004 -0.00007 -0.00007 0.00034 -0.00102 0.00035 -0.00102 -0.00001 -0.00001 -0.00000 -0.00030 -0.00052 -0.00019 0.00076 0.00054 0.00086 0.00045 0.00029 0.00013 -0.00054 -0.00071 -0.00086 -0.00069 -0.00052 -0.00079 -0.00091 -0.00074 -0.00102 -0.00098 -0.00081 -0.00108 0.00052 0.00083 0.00088 0.00067 0.00098 0.00103 0.00069 0.00100 0.00105 0.00036 -0.00004 0.00024 -0.00016 0.00019 -0.00022 2.28973 2.54155 2.73053 2.67920 2.06939 2.07710 2.07722 2.81970 2.81810 2.08616 2.97245 2.07941 2.07417 2.94362 2.80501 2.08403 2.07958 3.25721 3.26290 2.15301 2.17228 1.95789 2.01640 1.85804 1.93467 1.93491 1.92189 1.92188 1.89265 2.33936 2.28042 1.65975 1.98663 1.51897 2.03962 1.96977 1.89336 2.03643 1.94177 1.55959 2.04797 1.95524 1.88493 2.05904 1.52927 1.98798 2.03210 1.98283 2.02604 1.88941 2.04884 2.06327 2.01230 -0.00195 -3.14133 -3.07968 -0.05365 0.05967 3.08570 -3.13861 -1.04854 1.05439 -1.37223 2.92610 0.85727 1.85729 -0.12756 -2.19639 -2.92952 1.34942 -0.86855 0.12875 -1.87549 2.18972 -1.85861 0.12161 2.24195 2.42353 -1.87943 0.24091 0.21317 2.19339 -1.96945 -0.12163 1.88749 -2.18816 1.84607 -2.42800 -0.22046 -2.23239 -0.22328 1.98426 1.48831 -1.05120 -0.72236 3.02132 -2.96072 0.78295 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000007 0.001845 0.000503 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.891601e-08 def2SVP (5D, 7F) 0.10000e-02 0.10000e-05 F 19 19 19 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 PCM SMD-Coulomb. Total charges None Matrix inversion n-Pentane 1.837100 1.842806 0.000000 1.211677 0.000000 1.344947 2.251491 0.000000 2.337211 2.635828 1.417766 0.000000 3.232687 3.704828 2.022124 1.095077 0.000000 2.643796 2.631561 2.080244 1.099154 1.798684 0.000000 2.646439 2.634932 2.080463 1.099217 1.798730 1.783473 0.000000 1.444895 2.353161 2.315967 3.620416 4.337358 3.981259 3.982799 0.000000 2.704033 3.784578 2.995639 4.413182 4.838692 4.924632 4.901474 1.492157 0.000000 3.215860 4.314922 3.299235 4.666208 4.968288 5.048159 5.355247 2.185298 1.103964 0.000000 3.545005 4.327607 4.259035 5.638574 6.220154 6.067055 5.969740 2.111270 1.572869 2.245245 0.000000 4.094748 4.833566 4.762232 6.103703 6.657926 6.663890 6.284680 2.777693 2.220375 3.067094 1.097609 0.000000 2.668359 3.105761 3.767778 4.987798 5.785808 5.238832 5.219925 1.491285 2.201139 2.890951 1.557624 2.216518 0.000000 3.165980 3.413222 4.308174 5.447931 6.283034 5.488617 5.774246 2.184518 2.899756 3.255433 2.240070 3.069894 1.102838 0.000000 3.053044 3.183199 4.252588 5.331700 6.207694 5.616357 5.340506 2.212840 3.057560 3.900212 2.268297 2.463379 1.100460 1.785331 0.000000 3.109964 4.246911 3.053945 4.401614 4.651908 5.118380 4.811363 2.218487 1.100371 1.788729 2.289021 2.474584 3.062886 3.910826 3.704479 0.000000 4.770464 5.524890 5.443701 6.835440 7.367472 7.155679 7.286172 3.338644 2.611929 2.714664 1.484357 2.101119 2.607584 2.724585 3.351311 3.356437 0.000000 6.136455 7.015374 6.590315 8.008044 8.381475 8.458153 8.468443 4.711232 3.596976 3.597051 2.743674 2.807099 4.174292 4.437076 4.795894 3.930103 1.723661 0.000000 5.057560 5.718286 5.718405 7.016239 7.553863 7.093559 7.634365 3.817642 3.360879 2.971043 2.758296 3.677911 3.229778 2.766334 4.150686 4.319341 1.726692 2.914741 0.000000 1.9234917 0.3416512 0.3260083 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. 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= 212 212 212 212 212 MxSgAt= 19 MxSgA2= 19. 1 open 1 1 1 -1341.48680179510 -1341.48680180 1 1.0135 1.336151472820e+03 -4.704517026495e+03 1.259306342451e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 14763950080 LenX= 14763853677 LenY= 14763807867 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. Fock matrices will be formed incrementally for 20 cycles. 1.0135 Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 1.8371, EpsInf= 1.8428) 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. 5684 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=437061781. 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= 20503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 14763950080 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 2.53D-14 1.67D-09 XBig12= 9.87D+01 3.23D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 2.53D-14 1.67D-09 XBig12= 9.26D+00 4.03D-01. 57 vectors produced by pass 2 Test12= 2.53D-14 1.67D-09 XBig12= 2.94D-01 1.62D-01. 57 vectors produced by pass 3 Test12= 2.53D-14 1.67D-09 XBig12= 7.03D-03 1.80D-02. 57 vectors produced by pass 4 Test12= 2.53D-14 1.67D-09 XBig12= 8.07D-05 1.29D-03. 57 vectors produced by pass 5 Test12= 2.53D-14 1.67D-09 XBig12= 7.93D-07 9.95D-05. 56 vectors produced by pass 6 Test12= 2.53D-14 1.67D-09 XBig12= 4.59D-09 5.52D-06. 27 vectors produced by pass 7 Test12= 2.53D-14 1.67D-09 XBig12= 2.50D-11 3.90D-07. 4 vectors produced by pass 8 Test12= 2.53D-14 1.67D-09 XBig12= 1.51D-13 4.22D-08. 2 vectors produced by pass 9 Test12= 2.53D-14 1.67D-09 XBig12= 9.56D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 4.11D-15 Solved reduced A of dimension 431 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.37 Bohr**3. 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