Gaussian 09 GINC-KIMIK2063 CBGUSER 000090359 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 193.54349999999994 0 1 AuxInfo=1/0/N:12,10,8,11,6,7,9,13,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:17ClOO1O1NC3C3C3C3C3C3C3C3HHHH/rB:;;;;;s2s6;s6;s3s5s6;s7;s1s8;s10s11;s2s4s5;s8;s10;s5;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15661.inp" -scrdir="/scratch/" chk=000090359.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=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=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000090359 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 5 5 5 6 6 6 7 8 8 10 10 11 12 11 7 13 9 13 9 13 16 7 8 9 10 11 14 12 15 12 17 1.722 1.4032 1.3987 1.2259 1.2295 1.386 1.3905 1.0163 1.3894 1.3968 1.4685 1.3942 1.3967 1.0872 1.394 1.0861 1.3965 1.0871 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 7 9 9 13 7 7 8 2 2 6 6 6 11 3 3 5 7 7 12 1 1 8 10 10 11 2 2 4 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 16 16 8 9 9 6 10 10 11 14 14 5 6 6 12 15 15 8 12 12 11 17 17 4 5 5 120.5493 127.1218 116.4678 116.4103 119.7773 119.2044 121.0183 121.994 117.0892 120.9168 119.6124 120.5576 119.83 123.9146 121.2659 114.8194 119.3341 120.7384 119.9275 119.8889 119.83 120.2811 120.0783 119.1725 120.7492 120.6263 116.311 123.0627 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 13 13 7 7 13 13 16 16 9 9 16 16 8 8 9 9 7 7 9 9 7 7 8 8 2 2 6 6 6 6 14 14 7 7 15 15 1 1 8 8 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 7 7 13 13 9 9 9 9 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 6 10 4 5 3 6 3 6 2 4 2 4 2 10 2 10 11 14 11 14 3 5 3 5 12 15 12 15 1 12 1 12 11 17 11 17 10 17 10 17 0.0334 -179.9885 -179.9979 -0.0312 -179.8855 0.1121 0.039 -179.9634 -0.0469 179.9189 -179.9714 -0.0056 -179.985 0.0377 0.0368 -179.9405 -0.0373 179.9936 179.9405 -0.0286 179.8955 -0.1022 -0.0824 179.9199 -179.9877 0.0088 -0.0094 179.9871 -179.9834 0.0091 -0.0141 179.9784 -0.0192 179.9907 179.9844 -0.0057 -179.9882 0.0017 0.0192 -179.9908 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 3.00e-01 1.00e-07 1.00e-06 96 102 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21194 LenC2= 3731 LenP2D= 13207. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.11D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01455 0.01585 0.01777 0.01795 0.01848 0.01862 0.01999 0.02107 0.02132 0.02134 0.02136 0.02152 0.02158 0.02167 0.13248 0.16000 0.16002 0.16156 0.17975 0.22536 0.23523 0.24509 0.24723 0.25000 0.25032 0.25151 0.25212 0.27793 0.35146 0.35178 0.35270 0.35942 0.40449 0.42250 0.42561 0.43909 0.44937 0.45822 0.46187 0.46585 0.46819 0.47363 0.48999 0.91071 0.92591 RFO step: Lambda=-6.09234168D-06. 1 2 3 0.00099513 0.00000270 0.00000000 0.00000359 0.00000222 0.00000222 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 3.43147 2.67070 2.68273 2.37786 2.34052 2.68679 2.65417 1.93862 2.67695 2.67623 2.79666 2.66200 2.64824 2.06740 2.66174 2.06535 2.67592 2.06678 2.11541 2.24444 2.03016 2.00859 2.08772 2.09002 2.10545 2.12787 2.03741 2.11791 2.07263 2.07224 2.13831 2.10575 2.19803 1.97941 2.07573 2.08865 2.11881 2.08488 2.07414 2.12417 2.08822 2.09900 2.09597 2.09883 2.00922 2.17514 -0.00030 3.14122 3.14028 0.00092 -3.14139 0.00038 0.00017 -3.14124 -0.00101 -3.14026 3.14062 0.00136 3.14148 -0.00004 -0.00037 3.14130 -0.00002 3.14157 -3.14136 0.00023 -3.14107 0.00033 0.00027 -3.14152 -3.14145 0.00006 0.00008 3.14158 -3.14158 0.00005 0.00001 -3.14154 -0.00006 3.14158 -3.14156 0.00007 -3.14157 -0.00001 -0.00001 3.14155 -0.00007 -0.00051 0.00092 -0.00101 -0.00044 0.00001 -0.00083 -0.00015 -0.00033 0.00016 -0.00008 0.00014 -0.00025 -0.00009 -0.00024 -0.00001 0.00003 -0.00011 -0.00003 -0.00005 -0.00023 0.00028 -0.00001 -0.00005 0.00006 0.00004 -0.00004 0.00000 -0.00005 0.00015 -0.00010 0.00008 -0.00025 0.00016 0.00005 -0.00002 -0.00003 -0.00004 -0.00006 0.00011 -0.00010 -0.00001 0.00011 -0.00030 -0.00007 0.00036 0.00002 0.00002 0.00008 -0.00005 -0.00001 -0.00002 -0.00001 -0.00002 0.00005 -0.00008 0.00005 -0.00008 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 -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 0.00220 -0.00025 0.00087 0.00004 -0.00021 0.00060 -0.00048 -0.00004 -0.00008 0.00047 -0.00099 0.00014 -0.00064 -0.00016 -0.00011 -0.00004 -0.00037 -0.00016 -0.00020 -0.00003 -0.00039 0.00042 -0.00004 0.00000 0.00004 0.00023 -0.00026 0.00003 -0.00057 -0.00024 0.00081 -0.00059 0.00041 0.00018 0.00016 -0.00044 0.00028 -0.00032 -0.00073 0.00105 -0.00063 0.00060 0.00003 -0.00028 -0.00018 0.00046 -0.00008 -0.00009 -0.00020 0.00015 -0.00004 -0.00003 0.00002 0.00004 -0.00009 0.00027 -0.00016 0.00020 0.00000 0.00000 -0.00005 -0.00004 -0.00002 -0.00001 0.00002 0.00003 0.00012 0.00010 0.00007 0.00005 0.00003 0.00001 0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00066 -0.00104 0.00190 -0.00104 -0.00040 -0.00006 -0.00159 -0.00029 -0.00061 0.00021 0.00011 0.00029 -0.00034 -0.00015 -0.00047 0.00001 0.00028 -0.00021 0.00005 -0.00012 -0.00140 0.00152 0.00001 -0.00024 0.00023 0.00009 -0.00009 0.00001 -0.00008 0.00091 -0.00084 0.00052 -0.00095 0.00044 0.00013 0.00002 -0.00015 -0.00011 -0.00004 0.00015 -0.00023 -0.00034 0.00056 -0.00119 -0.00021 0.00142 0.00125 0.00137 0.00481 -0.00297 -0.00065 -0.00134 -0.00079 -0.00147 0.00317 -0.00500 0.00330 -0.00486 0.00011 -0.00002 0.00072 0.00058 0.00016 0.00014 -0.00045 -0.00047 -0.00144 -0.00071 -0.00083 -0.00010 -0.00028 -0.00011 -0.00015 0.00002 -0.00003 -0.00013 -0.00001 -0.00011 0.00018 0.00007 0.00001 -0.00011 -0.00014 -0.00003 -0.00004 0.00008 0.00154 -0.00130 0.00277 -0.00100 -0.00060 0.00055 -0.00207 -0.00033 -0.00070 0.00068 -0.00088 0.00043 -0.00098 -0.00032 -0.00058 -0.00002 -0.00008 -0.00037 -0.00015 -0.00015 -0.00180 0.00195 -0.00003 -0.00025 0.00028 0.00032 -0.00035 0.00003 -0.00065 0.00067 -0.00002 -0.00007 -0.00055 0.00062 0.00029 -0.00042 0.00013 -0.00043 -0.00077 0.00120 -0.00085 0.00026 0.00059 -0.00149 -0.00039 0.00187 0.00116 0.00128 0.00460 -0.00282 -0.00069 -0.00137 -0.00076 -0.00144 0.00307 -0.00473 0.00314 -0.00466 0.00011 -0.00002 0.00067 0.00054 0.00014 0.00013 -0.00042 -0.00043 -0.00133 -0.00061 -0.00076 -0.00005 -0.00025 -0.00010 -0.00013 0.00002 -0.00001 -0.00011 0.00000 -0.00010 0.00016 0.00006 0.00001 -0.00010 -0.00014 -0.00004 -0.00004 0.00006 3.43302 2.66940 2.68550 2.37686 2.33992 2.68734 2.65211 1.93828 2.67625 2.67691 2.79578 2.66244 2.64726 2.06708 2.66116 2.06532 2.67584 2.06641 2.11526 2.24429 2.02836 2.01053 2.08769 2.08977 2.10572 2.12819 2.03706 2.11794 2.07198 2.07291 2.13829 2.10568 2.19748 1.98003 2.07602 2.08823 2.11894 2.08444 2.07338 2.12537 2.08736 2.09926 2.09656 2.09734 2.00883 2.17700 0.00086 -3.14068 -3.13830 -0.00190 3.14110 -0.00098 -0.00059 3.14051 0.00206 3.13819 -3.13943 -0.00330 3.14159 -0.00006 0.00030 -3.14135 0.00012 -3.14149 3.14140 -0.00020 3.14079 -0.00028 -0.00049 -3.14156 3.14149 -0.00004 -0.00005 -3.14158 -3.14159 -0.00007 0.00002 3.14154 0.00011 -3.14155 -3.14155 -0.00002 3.14148 -0.00005 -0.00005 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001007 0.000213 0.004887 0.000995 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.831390e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 2 2 3 4 5 5 5 6 6 6 7 8 8 10 10 11 12 11 7 13 9 13 9 13 16 7 8 9 10 11 14 12 15 12 17 1.8159 1.4133 1.4196 1.2583 1.2385 1.4218 1.4045 1.0259 1.4166 1.4162 1.4799 1.4087 1.4014 1.094 1.4085 1.0929 1.416 1.0937 -DE/DX = -0.0001|-DE/DX = -0.0005|-DE/DX = 0.0009|-DE/DX = -0.001|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 7 9 9 13 7 7 8 2 2 6 6 6 11 3 3 5 7 7 12 1 1 8 10 10 11 2 2 4 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 16 16 8 9 9 6 10 10 11 14 14 5 6 6 12 15 15 8 12 12 11 17 17 4 5 5 121.204 128.597 116.3193 115.0836 119.6177 119.7492 120.6331 121.918 116.7348 121.3472 118.753 118.7307 122.5163 120.6503 125.9376 113.4121 118.9304 119.6706 121.399 119.4546 118.8397 121.7057 119.646 120.2639 120.0902 120.2541 115.1197 124.6261 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004 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 13 13 7 7 13 13 16 16 9 9 16 16 8 8 9 9 7 7 9 9 7 7 8 8 2 2 6 6 6 6 14 14 7 7 15 15 1 1 8 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 7 7 13 13 9 9 9 9 13 13 13 13 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 6 10 4 5 3 6 3 6 2 4 2 4 2 10 2 10 11 14 11 14 3 5 3 5 12 15 12 15 1 12 1 12 11 17 11 17 10 17 10 -0.0173 -180.0212 -180.0749 0.0528 180.0116 0.022 0.0098 180.0202 -0.0577 180.0764 -180.0559 0.0782 179.9935 -0.0025 -0.0209 -180.0169 -0.0012 -180.0013 180.0134 0.0133 180.0301 0.019 0.0155 -179.9956 180.0085 0.0034 0.0046 -180.0004 -179.9994 0.0026 0.0007 180.0027 -0.0032 -180.0009 -179.998 0.0042 180.0015 -0.0007 -0.0004 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.54349999999994 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-0.00287 0.39000 -0.63524 -0.19941 0.20539 0.39813 0.08419 -1.01911 0.65540 0.00013 -0.16893 0.35336 -0.08444 -0.00094 0.13522 -0.77849 -0.00634 -0.20794 0.54592 0.01420 -2.89641 0.00347 0.42173 -1.00349 -1.00232 0.07223 -0.00355 -0.64938 -0.00128 0.02223 -0.03944 -0.23014 -0.87396 -0.00261 -0.12988 0.55787 -0.00202 1.03062 2.72676 1.89046 0.70161 0.18756 0.02123 0.00159 -0.05902 0.00118 -0.91931 0.46880 -1.10590 -0.00744 0.27986 -0.00144 0.46723 -0.00578 -0.43433 -0.41509 -1.26314 1.07076 -0.13746 0.46352 -1.11631 -0.06949 -2.03074 -0.78538 -0.61100 2.90350 -0.86391 -1.54288 -2.70953 -0.31413 -0.06418 -0.29527 -0.00003 0.06476 0.08047 -0.27805 -0.09705 -0.04291 0.11604 -0.05567 -0.09542 -0.06792 0.01455 -0.05589 -0.01437 -0.04358 0.01846 -0.02244 -0.05695 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74382 1.22404 0.97448 1.00974 1.09041 0.92291 1.78455 1.80186 1.80238 0.22813 0.22684 0.22748 0.69956 0.91833 0.91729 0.54627 0.90370 0.95654 1.13233 0.85929 0.95256 0.88466 0.98492 1.20150 1.26213 0.11407 0.36612 0.45566 1.13247 0.85920 0.97361 0.84822 1.31471 1.07179 1.01124 0.44320 0.19965 0.35472 1.13253 0.85915 0.98079 0.83611 1.06853 1.27445 1.04196 0.21806 0.39928 0.36686 1.15913 0.83110 0.83322 0.70558 1.00901 0.97914 1.16046 0.16281 0.11260 0.46228 1.17421 0.81390 0.75327 0.42026 0.93078 0.90988 0.83181 -0.06366 -0.16815 0.24848 1.17435 0.81385 0.77268 0.30526 0.77949 0.95837 0.83298 -0.03025 -0.04192 0.19471 1.17433 0.81396 0.75195 0.55420 0.90691 0.97026 0.75600 0.00838 0.15486 0.18912 1.17442 0.81398 0.79385 0.15453 0.88329 0.90136 0.75631 0.11674 0.07630 0.15577 1.17431 0.81407 0.75299 0.53079 0.91345 0.95586 0.77758 0.01673 0.17631 0.22718 1.17434 0.81399 0.75039 0.62642 0.82184 0.94926 0.83785 -0.04932 0.00832 0.25437 1.17437 0.81406 0.75755 0.50657 0.94417 0.92440 0.75602 0.08386 -0.01507 0.21467 1.17442 0.81434 0.79672 0.13413 0.85568 0.84127 0.80263 0.07543 0.18517 0.14551 0.50753 0.19200 0.51171 0.21092 0.48265 0.14123 0.51351 0.21764 2.0478 0.9851 0.0031 2.2724 -88.1793 -84.1151 -80.2047 11.5867 -0.0078 -0.0155 -4.0130 0.0513 3.9617 11.5867 -0.0078 -0.0155 -56.0903 46.8863 -0.0137 -8.3018 -26.4365 -0.0026 -35.6719 1.2753 0.0223 -0.0022 -3051.0269 -855.6488 -79.4527 187.7690 -0.1035 47.2704 -0.1039 -0.0407 0.0415 -580.9537 -490.5281 -151.8911 -0.0414 -0.0655 6.3611 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.54349999999994 AuxInfo=1/0/N:12,10,8,11,6,7,9,13,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:17ClOO1O1NC3C3C3C3C3C3C3C3HHHH/rB:;;;;;s2s6;s6;s3s5s6;s7;s1s8;s10s11;s2s4s5;s8;s10;s5;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.018374 0.000000 5.553143 4.154985 0.000000 8.110171 2.306765 4.670950 0.000000 6.507993 2.383477 2.330006 2.341714 0.000000 4.101426 2.474062 2.441188 4.136109 2.425653 0.000000 4.606164 1.413274 3.686574 3.591345 2.748795 1.416578 0.000000 2.786373 3.756228 2.946820 5.551365 3.744381 1.416198 2.448516 0.000000 5.299852 2.899384 1.258310 3.675608 1.421788 1.479927 2.505474 2.516278 0.000000 4.105498 2.402687 4.896846 4.709422 4.156052 2.463180 1.408672 2.849440 3.808648 0.000000 1.815858 4.202959 4.343398 6.311351 4.847872 2.424637 2.790402 1.401388 3.788215 2.441777 0.000000 2.789823 3.695254 5.158153 5.978791 5.028919 2.827076 2.426518 2.460669 4.306814 1.408534 1.416037 0.000000 6.897825 1.419640 3.659766 1.238550 1.404528 2.897745 2.468124 4.313325 2.546707 3.722184 5.111325 4.892660 0.000000 2.956676 4.635613 2.641702 6.179450 4.108908 2.166108 3.432317 1.094021 2.714398 3.943207 2.192949 3.463823 4.953524 0.000000 4.976704 2.604292 5.834374 4.793146 4.761684 3.446901 2.168662 3.942226 4.673542 1.092935 3.443063 2.186903 4.023110 5.035843 0.000000 7.368812 3.296634 2.523384 2.544798 1.025872 3.355907 3.774460 4.583030 2.089803 5.181192 5.775024 6.037745 2.060775 4.777289 5.761872 0.000000 2.912441 4.575902 6.232873 6.882259 6.093362 3.920678 3.423068 3.445016 5.400475 2.175524 2.180424 1.093692 5.858561 4.363515 2.529176 7.108723 0.000000 1.5939811 0.4090447 0.3255123 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 141 141 141 141 141 MxSgAt= 17 MxSgA2= 17. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21194 LenC2= 3717 LenP2D= 13106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.84D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 141 141 141 141 141 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1046.65449527807 -1046.31188250715 0.342612770928 -1046.74072138936 -0.428838882217 -1046.94549412310 -0.204772733736 -1046.94988924386 -0.004395120758 -1046.95745685967 -0.007567615816 -1046.95781631207 -0.000359452394 -1046.95795217698 -0.000135864915 -1046.95797370691 -0.000021529927 -1046.95797578159 -0.000002074677 -1046.95789728842 0.000078493168 -1046.95789723205 0.000000056369 -1046.95789739365 -0.000000161599 -1046.95789750083 -0.000000107180 -1046.95789752041 -0.000000019580 -1046.95789752175 -0.000000001345 -1046.95789752179 -0.000000000041 -1046.95789752179 0.000000000004 -1046.95789752181 -0.000000000022 -1046.95789752 19 1.043865822616e+03 -4.119943729770e+03 1.201666652357e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255018. IVT= 84284 IEndB= 84284 NGot= 402653184 MDV= 344986355 LenX= 344986355 LenY= 344964598 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. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.05652361e-01 3.87585055e-01 1.22991596e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 0.040753821 -0.012838208 0.000010137 0.000523814 0.006042990 0.000013627 -0.003914838 -0.052797007 -0.000032105 -0.015785678 0.008252948 0.000027851 -0.004997324 0.000067991 0.000002842 -0.005658266 -0.002620127 0.000020304 -0.000815725 0.013528573 -0.000015259 0.010258085 -0.006188612 -0.000036547 0.020579450 0.024223992 0.000052233 -0.000905694 0.011151460 -0.000003464 -0.028684222 0.001310465 0.000005210 0.003075136 0.011764995 0.000010651 -0.005026487 -0.000285339 -0.000045793 -0.003058404 -0.005378618 0.000001472 -0.003202073 0.004241996 -0.000005124 -0.007530543 -0.002777243 -0.000004750 0.004388951 0.002299744 -0.000001283 0.052797007 0.012257398 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1046.96782154131 -1046.96789463426 -0.000073092953 -1046.96786920344 0.000025430825 -1046.96790301859 -0.000033815152 -1046.96790447454 -0.000001455948 -1046.96790450340 -0.000000028868 -1046.96790454334 -0.000000039932 -1046.96790454450 -0.000000001165 -1046.96790454490 -0.000000000398 -1046.96790454494 -0.000000000037 -1046.96790454492 0.000000000015 -1046.96790454 11 1.043095510830e+03 -4.091259670447e+03 1.187807051963e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255018. IVT= 84284 IEndB= 84284 NGot= 402653184 MDV= 344986355 LenX= 344986355 LenY= 344964598 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. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.727423 -18.860189 -18.791331 -18.784870 -14.088677 -10.097007 -10.056433 -10.022393 -10.000247 -9.970929 -9.962187 -9.959147 -9.957093 -9.206377 -7.032376 -7.018310 -7.017886 -1.066419 -0.997871 -0.990684 -0.894589 -0.847227 -0.799261 -0.745519 -0.717155 -0.657004 -0.636846 -0.598505 -0.566866 -0.553884 -0.488649 -0.470775 -0.468023 -0.452235 -0.432753 -0.414296 -0.401403 -0.401004 -0.393786 -0.384682 -0.379397 -0.351520 -0.344547 -0.298993 -0.292464 -0.282347 -0.280012 -0.276867 -0.251913 -0.243597 -0.121278 -0.084011 -0.065041 -0.038416 -0.013864 0.015670 0.051833 0.076625 0.084196 0.103615 0.118813 0.126139 0.134895 0.147579 0.173053 0.185341 0.199427 0.211861 0.224273 0.240137 0.251555 0.254754 0.262300 0.278984 0.281942 0.294292 0.321197 0.325186 0.328725 0.339908 0.354978 0.358031 0.370453 0.375121 0.381790 0.405222 0.413927 0.416553 0.425070 0.468436 0.479349 0.501951 0.506651 0.528440 0.543588 0.578159 0.582574 0.599560 0.614307 0.648269 0.667456 0.676507 0.695562 0.698940 0.735758 0.761188 0.762603 0.799007 0.805854 0.810296 0.826733 0.853056 0.886997 0.923863 0.939006 0.954052 0.987842 1.012574 1.039819 1.090012 1.105923 1.129741 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Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74384 1.22401 0.97476 1.01011 1.09142 0.92749 1.78314 1.80167 1.80255 0.22875 0.22720 0.22775 0.67485 0.91165 0.91619 0.57984 0.92622 0.97362 1.13236 0.85927 0.95363 0.89152 0.97585 1.19839 1.25863 0.12436 0.37186 0.45950 1.13255 0.85913 0.97771 0.86173 1.31626 1.03941 1.01215 0.45381 0.20569 0.36340 1.13256 0.85912 0.98302 0.84135 1.06497 1.26355 1.04494 0.22372 0.39507 0.36975 1.15919 0.83109 0.83193 0.72648 0.99706 0.96793 1.15309 0.17539 0.12102 0.46907 1.17426 0.81395 0.75055 0.44602 0.91955 0.89543 0.82957 -0.06867 -0.19073 0.25480 1.17442 0.81388 0.77229 0.34279 0.77407 0.94501 0.82201 -0.03102 -0.04411 0.19633 1.17436 0.81398 0.75329 0.56573 0.89803 0.96890 0.75056 0.01618 0.14640 0.19355 1.17453 0.81399 0.79297 0.20774 0.86328 0.88530 0.74346 0.12040 0.06314 0.16260 1.17434 0.81410 0.75313 0.54401 0.90389 0.94975 0.77499 0.01912 0.16769 0.23054 1.17447 0.81400 0.74681 0.66649 0.78127 0.93352 0.82939 -0.03971 -0.02854 0.25229 1.17441 0.81409 0.75848 0.52508 0.93876 0.91641 0.74834 0.08563 -0.01199 0.21781 1.17449 0.81435 0.79774 0.14999 0.84552 0.83400 0.79464 0.07028 0.18163 0.14850 0.50355 0.19673 0.50759 0.21558 0.47917 0.14575 0.50933 0.22124 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O O N C C C C C C C C H H H H -0.025054 -0.225378 -0.221839 -0.178046 -0.432241 0.175271 0.234336 -0.280976 0.172592 -0.331559 -0.130002 -0.167028 0.188860 0.299720 0.276830 0.375081 0.269431 0.00000 7.52945552e-01 4.70433692e-01 -9.79694473e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9138 1.1957 -0.0025 2.2566 -89.7351 -84.3109 -80.8132 11.5121 0.0020 0.0019 -4.7821 0.6422 4.1399 11.5121 0.0020 0.0019 -66.1732 50.2775 0.0060 -7.0738 -24.6438 -0.0024 -37.0526 1.5878 -0.0179 -0.0001 -3178.3307 -890.0906 -80.5978 193.4053 0.0416 43.2195 0.1667 0.0451 0.1281 -605.3018 -510.8520 -157.7059 0.0072 0.0110 5.8815 0 -1046.9679045 5.515E-9 4.264E-4 -3.5553411,0.4774463,3.0778948,8.5589917,0.0014881,0.0014152 C01 [X(C8H4Cl1N1O3)] 0.7529456 0.4704337 -0.0009797 @ -0.000065020 0.000036436 -0.000001052 0.001142363 0.000511564 -0.000063354 0.000045713 0.001013956 -0.000001560 0.000513493 0.000093331 -0.000119886 -0.000430662 0.000950898 -0.000072572 -0.000117330 0.000231327 0.000007278 -0.000561327 -0.000286995 -0.000023626 0.000255447 -0.000057628 -0.000001629 -0.000106829 -0.000867002 -0.000007758 0.000310870 -0.000031178 -0.000006575 -0.000274393 -0.000222376 0.000000166 0.000036026 0.000226797 0.000007544 -0.001011050 -0.001572116 0.000288744 0.000102091 0.000118520 0.000002183 -0.000001661 -0.000008508 0.000000204 0.000285422 -0.000114805 -0.000007245 -0.000123154 -0.000022221 -0.000000863 193.54349999999994 AuxInfo=1/0/N:12,10,8,11,6,7,9,13,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:17ClOO1O1NC3C3C3C3C3C3C3C3HHHH/rB:;;;;;s2s6;s6;s3s5s6;s7;s1s8;s10s11;s2s4s5;s8;s10;s5;s12;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000090359 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C8H4ClNO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 193.54349999999994 0 1 AuxInfo=1/0/N:12,10,8,11,6,7,9,13,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:17ClOO1O1NC3C3C3C3C3C3C3C3HHHH/rB:;;;;;s2s6;s6;s3s5s6;s7;s1s8;s10s11;s2s4s5;s8;s10;s5;s12;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26264.inp" -scrdir="/scratch/" chk=000090359-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000090359 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 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 /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001607 0.000425 0.004901 0.001411 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.017571e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 813.3891975158 146 340 146 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.54349999999994 AuxInfo=1/0/N:12,10,8,11,6,7,9,13,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:17ClOO1O1NC3C3C3C3C3C3C3C3HHHH/rB:;;;;;s2s6;s6;s3s5s6;s7;s1s8;s10s11;s2s4s5;s8;s10;s5;s12;/rC:;;;;;;;;;;;;;;;;; 0.000000 6.018374 0.000000 5.553143 4.154984 0.000000 8.110171 2.306765 4.670950 0.000000 6.507992 2.383477 2.330006 2.341714 0.000000 4.101426 2.474062 2.441189 4.136109 2.425653 0.000000 4.606164 1.413273 3.686575 3.591345 2.748795 1.416578 0.000000 2.786373 3.756227 2.946820 5.551365 3.744380 1.416197 2.448517 0.000000 5.299852 2.899384 1.258310 3.675609 1.421788 1.479928 2.505474 2.516278 0.000000 4.105499 2.402687 4.896846 4.709422 4.156052 2.463180 1.408672 2.849440 3.808649 0.000000 1.815859 4.202958 4.343398 6.311351 4.847872 2.424637 2.790402 1.401388 3.788215 2.441777 0.000000 2.789823 3.695254 5.158153 5.978791 5.028918 2.827076 2.426518 2.460669 4.306813 1.408534 1.416036 0.000000 6.897825 1.419641 3.659766 1.238550 1.404528 2.897745 2.468124 4.313325 2.546708 3.722184 5.111325 4.892660 0.000000 2.956676 4.635613 2.641703 6.179450 4.108908 2.166108 3.432318 1.094021 2.714398 3.943208 2.192949 3.463823 4.953524 0.000000 4.976705 2.604292 5.834375 4.793146 4.761684 3.446901 2.168662 3.942227 4.673543 1.092935 3.443063 2.186904 4.023110 5.035844 0.000000 7.368813 3.296634 2.523385 2.544798 1.025872 3.355908 3.774461 4.583030 2.089804 5.181192 5.775024 6.037745 2.060775 4.777290 5.761873 0.000000 2.912442 4.575901 6.232873 6.882259 6.093361 3.920677 3.423068 3.445017 5.400475 2.175523 2.180424 1.093692 5.858561 4.363515 2.529176 7.108723 0.000000 C8H4ClNO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 193.54349999999994 AuxInfo=1/0/N:12,10,8,11,6,7,9,13,1,5,3,4,2/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.1,12.1/rA:17ClOO1O1NC3C3C3C3C3C3C3C3HHHH/rB:;;;;;s2s6;s6;s3s5s6;s7;s1s8;s10s11;s2s4s5;s8;s10;s5;s12;/rC:;;;;;;;;;;;;;;;;; 1.5939809 0.4090447 0.3255123 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21194 LenC2= 3717 LenP2D= 13106. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 5.84D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 141 141 141 141 141 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -1046.67204594315 -1046.24416085038 0.427885092772 -1046.70317862260 -0.459017772228 -1046.95635943452 -0.253180811920 -1046.95780098522 -0.001441550699 -1046.96740436879 -0.009603383568 -1046.96776902984 -0.000364661049 -1046.96797364727 -0.000204617435 -1046.96799721089 -0.000023563615 -1046.96799970826 -0.000002497367 -1046.96792306631 0.000076641944 -1046.96792301833 0.000000047984 -1046.96792322438 -0.000000206054 -1046.96792335773 -0.000000133348 -1046.96792337835 -0.000000020616 -1046.96792338011 -0.000000001766 -1046.96792338019 -0.000000000078 -1046.96792338021 -0.000000000022 -1046.96792338022 -0.000000000005 -1046.96792338 19 1.043095346365e+03 -4.091259260235e+03 1.187806792974e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255254. IVT= 84520 IEndB= 84520 NGot= 402653184 MDV= 344986119 LenX= 344986119 LenY= 344964362 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. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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. MDV= 402652864 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59176094. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 8.89D-15 1.85D-09 XBig12= 3.81D+02 1.26D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 8.89D-15 1.85D-09 XBig12= 1.09D+02 1.71D+00. 51 vectors produced by pass 2 Test12= 8.89D-15 1.85D-09 XBig12= 8.94D-01 2.10D-01. 51 vectors produced by pass 3 Test12= 8.89D-15 1.85D-09 XBig12= 2.38D-03 8.39D-03. 48 vectors produced by pass 4 Test12= 8.89D-15 1.85D-09 XBig12= 1.21D-06 1.08D-04. 15 vectors produced by pass 5 Test12= 8.89D-15 1.85D-09 XBig12= 2.01D-10 2.16D-06. 2 vectors produced by pass 6 Test12= 8.89D-15 1.85D-09 XBig12= 4.04D-14 2.98D-08. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 269 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.16 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.672 -2.204 117.875 0.002 -0.003 41.941 335.830 -21.610 278.556 0.018 -0.009 60.558 (Enter /mnt/data/applications/G09/g09/l716.exe) PT550.100S 2017-06-16T21:06:31.000+02:00 -100.72743 -18.86019 -18.79133 -18.78487 -14.08868 -10.09701 -10.05644 -10.02240 -10.00025 -9.97094 -9.96219 -9.95915 -9.95710 -9.20638 -7.03238 -7.01832 -7.01789 -1.06642 -0.99787 -0.99069 -0.89459 -0.84723 -0.79926 -0.74552 -0.71716 -0.65700 -0.63685 -0.59851 -0.56687 -0.55389 -0.48865 -0.47078 -0.46802 -0.45224 -0.43275 -0.41430 -0.40140 -0.40101 -0.39379 -0.38468 -0.37940 -0.35152 -0.34455 -0.29900 -0.29246 -0.28235 -0.28002 -0.27687 -0.25192 -0.24360 -0.12128 -0.08401 -0.06504 -0.03842 -0.01387 0.01566 0.05183 0.07662 0.08419 0.10361 0.11881 0.12614 0.13489 0.14757 0.17303 0.18534 0.19938 0.21185 0.22426 0.24012 0.25153 0.25475 0.26230 0.27898 0.28193 0.29429 0.32119 0.32519 0.32871 0.33991 0.35498 0.35802 0.37040 0.37510 0.38179 0.40522 0.41393 0.41655 0.42506 0.46844 0.47936 0.50195 0.50664 0.52844 0.54358 0.57816 0.58258 0.59956 0.61429 0.64828 0.66744 0.67651 0.69556 0.69893 0.73574 0.76119 0.76260 0.79901 0.80584 0.81029 0.82673 0.85304 0.88700 0.92386 0.93901 0.95404 0.98782 1.01257 1.03982 1.09001 1.10592 1.12975 1.16111 1.25616 1.32211 1.39967 1.58152 1.65786 1.70311 5.85198 5.88399 5.88631 8.79165 22.20258 22.33463 22.43766 22.50610 22.54203 22.61906 22.64402 22.73203 31.40785 41.46382 41.49797 41.52069 217.69492 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl O O O N C C C C C C C C H H H H -0.025080 -0.225358 -0.221836 -0.178046 -0.432248 0.175322 0.234215 -0.280922 0.172593 -0.331565 -0.129963 -0.167050 0.188866 0.299713 0.276831 0.375089 0.269439 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl O O O N C C C C C C C C -0.025080 -0.225358 -0.221836 -0.178046 -0.057159 0.175322 0.234215 0.018791 0.172593 -0.054734 -0.129963 0.102389 0.188866 0.00000 -7.36418742e-01 -4.95827149e-01 -7.86386280e-04 1.76672115e+02 -2.20392762e+00 1.17874832e+02 2.45519257e-03 -2.51032812e-03 4.19414768e+01 0.0006 0.0015 0.0022 2.6043 9.9213 16.0159 63.3787 146.6879 157.7834 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 63.3738 146.6876 157.7814 161.0376 166.7991 298.5323 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