Gaussian 09 GINC-KIMIK2065 CBGUSER 000298607 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 167.52939999999995 0 1 AuxInfo=1/0/N:10,8,9,6,7,11,1,4,5,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,8.2,10.1,11.1/rA:16ClO1O1N2NC3C3C3C3CC3HHHHH/rB:;;;s2s3;s4;s5;s6s7;s7;s6;s1s4s9;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18381.inp" -scrdir="/scratch/" chk=000298607.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000298607 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 1 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 (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 1 2 3 4 4 5 6 6 7 7 8 9 9 10 10 10 11 5 5 6 11 7 8 10 8 9 12 11 13 14 15 16 1.7158 1.2176 1.2169 1.3623 1.3568 1.497 1.4164 1.4885 1.3935 1.3989 1.0942 1.4045 1.0948 1.1054 1.1009 1.1009 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 6 2 2 3 4 4 8 5 5 8 6 6 7 7 7 11 6 6 6 14 14 15 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 3 7 7 8 10 10 8 9 9 7 12 12 11 13 13 14 15 16 15 16 16 4 9 9 118.4671 125.6123 117.1394 117.2483 121.5496 117.3807 121.0697 119.3868 119.1369 121.4763 118.1441 120.9443 120.9116 116.3237 121.574 122.1023 112.0701 111.5648 111.5745 106.8492 106.8531 107.6412 117.0094 118.9514 124.0392 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 11 11 6 6 2 2 3 3 4 4 10 10 4 4 4 8 8 8 5 5 9 9 5 5 8 8 7 7 13 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 6 6 11 11 7 7 7 7 8 8 8 8 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 8 10 1 9 8 9 8 9 7 12 7 12 14 15 16 14 15 16 6 12 6 12 11 13 11 13 1 4 1 4 0.0012 179.9947 179.9788 0.0154 0.0293 -179.9709 -179.9819 0.0179 -0.0125 179.9898 179.9942 -0.0035 -0.082 119.6904 -119.8661 179.9116 -60.316 60.1275 -179.9922 0.0055 0.0081 -179.9943 -179.9929 0.0066 0.0068 -179.9936 -179.982 -0.0193 0.0185 179.9812 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 81 100 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 16 16 16 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= 3240 NPrTT= 16535 LenC2= 2990 LenP2D= 10556. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.59D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00408 0.00919 0.01497 0.01621 0.01981 0.02034 0.02065 0.02111 0.02131 0.02189 0.07261 0.07433 0.09738 0.14819 0.15392 0.15942 0.16000 0.16019 0.16754 0.22497 0.24191 0.24972 0.24995 0.25000 0.25141 0.25984 0.31035 0.33030 0.33167 0.33497 0.33583 0.34048 0.34305 0.36824 0.40638 0.43498 0.45164 0.46507 0.50247 0.52518 0.75048 0.96605 RFO step: Lambda=-1.00936464D-06. 1 2 0.00038275 0.00000020 0.00000020 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.44142 2.43442 2.43339 2.59358 2.53416 2.82455 2.68293 2.85500 2.65907 2.66150 2.06341 2.66488 2.06091 2.07839 2.08892 2.08889 2.07547 2.17649 2.05247 2.05423 2.11147 2.04748 2.12423 2.08125 2.07221 2.12972 2.05712 2.12253 2.10354 2.00724 2.12354 2.15241 1.91527 1.93858 1.93862 1.89959 1.89973 1.87089 2.04239 2.05544 2.18535 -0.00002 -3.14121 -3.14101 -0.00040 -0.00051 3.14107 -3.14119 0.00040 0.00028 -3.14144 3.14146 -0.00026 -0.00169 2.09951 -2.10310 3.14030 -1.04169 1.03890 3.14142 -0.00005 -0.00017 3.14155 3.14141 -0.00015 -0.00019 3.14144 3.14110 0.00049 -0.00053 -3.14113 -0.00011 -0.00023 -0.00021 0.00018 0.00003 -0.00012 -0.00019 -0.00014 0.00013 -0.00017 0.00009 0.00010 0.00009 0.00005 0.00005 0.00005 0.00000 0.00040 -0.00021 -0.00019 -0.00002 0.00002 -0.00001 0.00002 0.00003 -0.00005 0.00007 -0.00003 -0.00004 0.00009 0.00001 -0.00010 -0.00001 0.00005 0.00006 -0.00003 -0.00003 -0.00004 0.00008 0.00000 -0.00008 0.00000 -0.00001 -0.00002 0.00002 0.00005 0.00004 -0.00004 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 0.00002 -0.00002 -0.00032 -0.00008 -0.00007 -0.00011 0.00018 0.00008 0.00006 0.00012 -0.00018 -0.00011 0.00001 -0.00012 0.00004 -0.00001 -0.00004 -0.00004 0.00002 0.00052 -0.00028 -0.00024 0.00007 -0.00001 -0.00006 -0.00014 -0.00019 0.00033 -0.00024 0.00005 0.00019 -0.00012 0.00006 0.00005 0.00003 -0.00006 -0.00005 0.00007 0.00007 -0.00004 -0.00007 0.00013 -0.00006 0.00001 -0.00007 -0.00013 0.00008 0.00004 0.00004 -0.00002 -0.00002 -0.00007 -0.00004 0.00001 0.00004 0.00004 0.00010 -0.00003 -0.00004 0.00003 -0.00011 0.00004 0.00001 0.00004 0.00001 0.00004 0.00003 0.00004 0.00003 0.00011 -0.00011 0.00012 -0.00010 -0.00037 -0.00036 -0.00034 0.00039 -0.00006 -0.00019 -0.00046 -0.00063 0.00045 -0.00024 0.00023 0.00039 0.00022 0.00017 0.00018 0.00019 -0.00004 0.00063 -0.00034 -0.00028 -0.00009 0.00009 0.00000 0.00033 0.00045 -0.00077 0.00057 -0.00019 -0.00038 0.00061 0.00002 -0.00062 -0.00011 0.00042 0.00048 -0.00038 -0.00038 -0.00007 0.00033 -0.00006 -0.00027 0.00004 -0.00041 -0.00080 0.00054 0.00059 0.00058 -0.00039 -0.00039 -0.00040 -0.00023 0.00006 0.00024 0.00021 -0.00007 0.00044 -0.00024 -0.00051 0.00000 0.00023 0.00006 0.00024 0.00007 0.00026 0.00020 0.00026 0.00019 0.00067 -0.00067 0.00074 -0.00061 -0.00070 -0.00043 -0.00041 0.00029 0.00012 -0.00010 -0.00041 -0.00051 0.00026 -0.00035 0.00024 0.00026 0.00025 0.00016 0.00014 0.00015 -0.00002 0.00115 -0.00062 -0.00053 -0.00002 0.00008 -0.00006 0.00019 0.00026 -0.00044 0.00033 -0.00014 -0.00019 0.00049 0.00008 -0.00057 -0.00008 0.00035 0.00043 -0.00031 -0.00031 -0.00011 0.00026 0.00007 -0.00034 0.00004 -0.00047 -0.00093 0.00062 0.00063 0.00062 -0.00040 -0.00041 -0.00047 -0.00027 0.00007 0.00027 0.00024 0.00003 0.00041 -0.00028 -0.00049 -0.00011 0.00028 0.00007 0.00028 0.00008 0.00030 0.00023 0.00029 0.00022 0.00079 -0.00078 0.00086 -0.00071 3.44073 2.43398 2.43297 2.59387 2.53428 2.82445 2.68253 2.85449 2.65933 2.66115 2.06365 2.66514 2.06116 2.07854 2.08907 2.08904 2.07546 2.17764 2.05184 2.05371 2.11145 2.04756 2.12417 2.08144 2.07247 2.12928 2.05744 2.12239 2.10335 2.00773 2.12362 2.15184 1.91519 1.93893 1.93905 1.89928 1.89942 1.87078 2.04265 2.05552 2.18501 0.00003 3.14150 3.14124 0.00023 0.00011 -3.14149 -3.14159 -0.00001 -0.00019 3.14148 3.14153 0.00002 -0.00145 2.09954 -2.10269 3.14003 -1.04217 1.03878 -3.14149 0.00002 0.00011 -3.14156 -3.14147 0.00008 0.00011 -3.14152 -3.14130 -0.00029 0.00033 3.14134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000399 0.000091 0.001327 0.000383 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.384569e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 2 3 4 4 5 6 6 7 7 8 9 9 10 10 10 11 5 5 6 11 7 8 10 8 9 12 11 13 14 15 16 1.8211 1.2882 1.2877 1.3725 1.341 1.4947 1.4197 1.5108 1.4071 1.4084 1.0919 1.4102 1.0906 1.0998 1.1054 1.1054 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 6 2 2 3 4 4 8 5 5 8 6 6 7 7 7 11 6 6 6 14 14 15 1 1 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 3 7 7 8 10 10 8 9 9 7 12 12 11 13 13 14 15 16 15 16 16 4 9 9 118.9159 124.7035 117.5977 117.6988 120.9785 117.3118 121.7097 119.2468 118.7291 122.0241 117.8641 121.6119 120.5241 115.0062 121.67 123.3238 109.7367 111.0725 111.0747 108.8383 108.8468 107.1942 117.0204 117.7683 125.2113 -DE/DX = 0.0|-DE/DX = 0.0004|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 11 11 6 6 2 2 3 3 4 4 10 10 4 4 4 8 8 8 5 5 9 9 5 5 8 8 7 7 13 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 6 6 11 11 7 7 7 7 8 8 8 8 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 8 10 1 9 8 9 8 9 7 12 7 12 14 15 16 14 15 16 6 12 6 12 11 13 11 13 1 4 1 -0.0009 180.0219 180.0333 -0.0227 -0.0293 -180.0298 -179.9767 0.0229 0.0162 180.009 179.9924 -0.0148 -0.0969 120.2929 -120.4985 179.9261 -59.6842 59.5244 -180.0102 -0.003 -0.0097 -180.0026 -180.0103 -0.0085 -0.0108 -180.0089 -180.0282 0.0281 -0.0301 -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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.52939999999995 AuxInfo=1/0/N:10,8,9,6,7,11,1,4,5,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,8.2,10.1,11.1/rA:16ClO1O1N2NC3C3C3C3CC3HHHHH/rB:;;;s2s3;s4;s5;s6s7;s7;s6;s1s4s9;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 6.249191 0.000000 5.268324 2.165421 0.000000 2.626682 4.957949 4.962478 0.000000 5.189291 1.217608 1.216912 4.284317 0.000000 3.897535 4.153473 4.731541 1.362302 3.786540 0.000000 3.967884 2.320903 2.321660 2.787300 1.497021 2.410360 0.000000 4.465757 2.739338 3.573266 2.425123 2.496016 1.416382 1.393470 0.000000 2.692464 3.575942 2.738882 2.438626 2.497457 2.792552 1.398899 2.436050 0.000000 5.053993 5.130848 6.075572 2.436494 5.025381 1.488463 3.787379 2.529366 4.280546 0.000000 1.715787 4.702242 4.138671 1.356845 3.761934 2.336454 2.381565 2.750187 1.404452 3.684855 0.000000 5.559746 2.445938 3.919352 3.413741 2.714915 2.190288 2.169264 1.094232 3.429225 2.767732 3.844322 0.000000 2.874702 3.931978 2.457115 3.427683 2.726921 3.887170 2.181587 3.433350 1.094804 5.374889 2.192108 4.341367 0.000000 4.957714 6.146379 6.893295 2.537099 5.922210 2.161898 4.572258 3.456689 4.787721 1.105378 3.892648 3.842458 5.854783 0.000000 5.743577 5.205837 6.351634 3.176010 5.253076 2.152232 4.161765 2.859301 4.804824 1.100905 4.341987 2.836010 5.881807 1.771809 0.000000 5.745139 5.204346 6.350755 3.177139 5.251996 2.152341 4.161169 2.858202 4.805051 1.100891 4.342836 2.833853 5.882114 1.771843 1.777229 0.000000 1.2898120 0.7070633 0.4580205 -10.02002 -9.99963 -9.98825 -9.95948 -9.95296 -9.91308 -9.21030 -7.03579 -7.02250 -7.02112 -1.19668 -1.02788 -0.92461 -0.83008 -0.80944 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0.84277 0.65258 -0.41143 0.17976 -1.75886 0.58612 -0.49704 -0.26704 -0.35370 -0.45531 -0.22231 -0.05823 -0.17570 0.05227 0.09460 -0.53454 -0.17975 0.20107 -0.30448 0.13796 -0.27926 0.07498 0.19694 0.33741 -0.33152 -0.21010 0.23748 -0.16905 -0.23663 -0.21424 0.03911 0.29571 0.16583 -0.15098 0.04775 -0.25032 0.01503 0.12962 -0.33569 -0.05728 0.02927 0.24812 -0.32811 -0.04889 -0.87886 -0.95780 -0.10866 0.56323 0.51554 0.24569 -0.55825 1.96392 -0.83286 -0.56935 -0.49858 0.59290 0.16229 -0.09030 -0.19518 -0.02797 0.14030 0.02239 0.00600 0.00313 -0.07065 -0.08746 0.01419 0.05223 -0.11077 0.04043 -0.01543 -0.01160 0.00174 -0.00326 -0.01348 -0.01444 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 N 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 N 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74383 1.22402 0.97469 1.00945 1.09575 0.91132 1.79734 1.78955 1.80170 0.22703 0.22763 0.22742 0.86289 0.76367 0.90980 0.80129 0.63333 0.94196 1.13261 0.85891 0.98407 0.90911 1.27152 1.03611 1.03867 0.36309 0.22724 0.34797 1.13261 0.85891 0.98410 0.91000 1.30557 1.00305 1.03753 0.38206 0.20701 0.34681 1.15975 0.83030 0.89016 0.73799 1.17302 0.92082 0.83677 0.29201 -0.16216 0.27085 1.15950 0.83052 0.90154 0.56138 1.03054 0.96778 0.98373 0.19301 0.03482 0.28973 1.17446 0.81404 0.77603 0.34184 0.91045 0.89718 0.74092 0.04864 -0.10181 0.20990 1.17442 0.81394 0.77597 0.31428 0.78624 0.96719 0.82033 -0.04601 -0.21304 0.22207 1.17431 0.81400 0.75042 0.57200 0.93018 0.94453 0.76650 0.08090 0.15142 0.21281 1.17432 0.81404 0.75056 0.55318 0.90740 0.95752 0.77320 -0.03888 0.14574 0.20279 1.17415 0.81432 0.72526 0.72025 0.93416 0.88907 0.93127 0.23372 0.15368 0.20353 1.17435 0.81408 0.76339 0.56738 0.90777 0.85305 0.82211 0.17167 0.00311 0.23812 0.50445 0.20401 0.50058 0.19686 0.50399 0.23172 0.50690 0.25221 0.50692 0.25225 1.5167 1.9956 -0.0002 2.5065 -86.3615 -64.3939 -68.6932 3.8715 0.0016 0.0017 -13.2120 8.7557 4.4563 3.8715 0.0016 0.0017 -28.9373 53.2395 0.0056 -4.0117 22.7996 0.0008 -22.2646 14.6498 -0.0007 -0.0082 -1795.1961 -1072.0705 -73.8822 100.3524 0.1873 97.9039 -0.0134 0.1367 -0.0479 -462.8687 -274.9943 -196.9931 0.0055 0.0382 31.0138 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.52939999999995 AuxInfo=1/0/N:10,8,9,6,7,11,1,4,5,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,8.2,10.1,11.1/rA:16ClO1O1N2NC3C3C3C3CC3HHHHH/rB:;;;s2s3;s4;s5;s6s7;s7;s6;s1s4s9;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 6.404401 0.000000 5.359643 2.281793 0.000000 2.708099 5.007969 5.009372 0.000000 5.271902 1.288238 1.287693 4.279331 0.000000 3.999178 4.198611 4.804808 1.372464 3.794103 0.000000 4.060126 2.382789 2.383599 2.784641 1.494689 2.421376 0.000000 4.572947 2.780291 3.652289 2.430069 2.503840 1.419747 1.407118 0.000000 2.774545 3.648704 2.771842 2.442900 2.498288 2.818177 1.408405 2.462799 0.000000 5.156637 5.193096 6.181042 2.463529 5.063660 1.510801 3.826566 2.559892 4.327963 0.000000 1.821122 4.760049 4.177434 1.341020 3.757115 2.337060 2.377262 2.751989 1.410192 3.701028 0.000000 5.664795 2.455471 3.992745 3.423400 2.716403 2.198429 2.175538 1.091908 3.448623 2.808758 3.843888 0.000000 2.942297 4.003386 2.463298 3.430794 2.726409 3.908670 2.187659 3.454958 1.090587 5.418122 2.206313 4.354457 0.000000 4.995877 6.185377 6.952719 2.518694 5.922329 2.148119 4.569139 3.455426 4.784276 1.099834 3.858819 3.864186 5.846809 0.000000 5.849942 5.255121 6.455103 3.203342 5.287541 2.169190 4.197013 2.882946 4.850193 1.105411 4.358194 2.870924 5.923145 1.793519 0.000000 5.851381 5.253172 6.454172 3.204566 5.286443 2.169203 4.196453 2.881933 4.850477 1.105391 4.359314 2.868914 5.923406 1.793597 1.779395 0.000000 1.2453736 0.6853455 0.4433065 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 3240 NPrTT= 16535 LenC2= 2982 LenP2D= 10500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.66D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -950.540393599762 -950.521958431447 0.018435168316 -950.820684385899 -0.298725954452 -950.810945309036 0.009739076863 -950.813737362165 -0.002792053130 -950.849046534055 -0.035309171889 -950.851654084838 -0.002607550783 -950.851871429362 -0.000217344524 -950.851889944030 -0.000018514668 -950.851890736451 -0.000000792421 -950.852051160290 -0.000160423839 -950.852051119253 0.000000041037 -950.852051135967 -0.000000016714 -950.852051232325 -0.000000096358 -950.852051293330 -0.000000061005 -950.852051294673 -0.000000001342 -950.852051294772 -0.000000000099 -950.852051294766 0.000000000005 -950.852051294779 -0.000000000013 -950.852051295 19 9.481734299765e+02 -3.551043465394e+03 9.964361457976e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 402653184 MDV= 368499019 LenX= 368499019 LenY= 368482194 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.96703172e-01 7.85123232e-01 -9.22158820e-05 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 8 7 7 6 6 6 6 6 6 1 1 1 1 1 0.025122652 -0.036680114 -0.000000708 -0.045986684 0.084507894 -0.000017620 -0.038319211 -0.089047461 0.000036552 0.000512072 -0.006897621 0.000014078 0.071895382 0.003534666 -0.000026375 -0.002293849 -0.004545170 0.000037285 0.005612404 -0.001040413 0.000010883 -0.001329471 0.010128399 -0.000005436 -0.004589722 -0.009026827 0.000016833 0.013357952 0.011254069 -0.000001225 -0.015575098 0.036111582 -0.000050054 0.000244517 -0.001306211 -0.000005116 0.000248183 0.002218185 0.000005711 -0.003438189 -0.003917248 -0.000004611 -0.002724080 0.002354944 -0.001810561 -0.002736857 0.002351326 0.001800365 0.089047461 0.024171082 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -950.868723427375 -950.868736193285 -0.000012765910 -950.868734565436 0.000001627849 -950.868736960187 -0.000002394751 -950.868736964885 -0.000000004698 -950.868737109870 -0.000000144985 -950.868737124514 -0.000000014644 -950.868737125036 -0.000000000522 -950.868737125172 -0.000000000135 -950.868737125157 0.000000000015 -950.868737125 10 9.474636897956e+02 -3.527727975750e+03 9.852971009875e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=35227446. IVT= 69270 IEndB= 69270 NGot= 402653184 MDV= 368499019 LenX= 368499019 LenY= 368482194 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= 8256 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 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 -100.722806 -18.827328 -18.827287 -14.237325 -14.045362 -10.028502 -10.011869 -9.997338 -9.968162 -9.961226 -9.919285 -9.201734 -7.027672 -7.014051 -7.013005 -1.137196 -0.982634 -0.927219 -0.812792 -0.804289 -0.737683 -0.696649 -0.672135 -0.598577 -0.558607 -0.517891 -0.503929 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16.520602 16.575812 34.860939 57.407429 57.406396 57.408315 57.392840 57.393440 57.386849 80.067243 80.069379 105.851714 105.838906 561.927900 9.474636897956D+02 PT484.700S 2018-04-18T23:29:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O N N C C C C C C H H H H H 0.057337 -0.169307 -0.167635 0.050485 0.047457 0.188346 0.384597 -0.397093 -0.239865 -0.779404 -0.315022 0.291544 0.302564 0.264286 0.240882 0.240830 0.00000 -10.02850 -10.01187 -9.99734 -9.96816 -9.96123 -9.91928 -9.20173 -7.02767 -7.01405 -7.01300 -1.13720 -0.98263 -0.92722 -0.81279 -0.80429 -0.73768 -0.69665 -0.67214 -0.59858 -0.55861 -0.51789 -0.50393 -0.49495 -0.46548 -0.45873 -0.43157 -0.42503 -0.41913 -0.38413 -0.36977 -0.36873 -0.32312 -0.29863 -0.29357 -0.28998 -0.27991 -0.26405 -0.25941 -0.25325 -0.16613 -0.09290 -0.08122 -0.03782 0.03701 0.04274 0.07950 0.09880 0.11781 0.12045 0.12875 0.13661 0.16497 0.16764 0.17530 0.19833 0.21998 0.22185 0.24075 0.24705 0.27064 0.28444 0.29957 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1.02857 0.40225 0.22232 0.36175 1.15972 0.83033 0.88849 0.73484 1.17490 0.92369 0.83865 0.28659 -0.16700 0.27215 1.15967 0.83047 0.89570 0.64615 1.00291 0.94291 0.96151 0.17948 0.03737 0.30893 1.17449 0.81405 0.77481 0.36086 0.90503 0.88775 0.73882 0.04545 -0.09259 0.21119 1.17445 0.81398 0.77612 0.32090 0.77539 0.96345 0.81996 -0.07277 -0.20745 0.22342 1.17433 0.81401 0.75195 0.57390 0.92886 0.94025 0.76232 0.08029 0.14773 0.21165 1.17434 0.81404 0.75376 0.55552 0.90399 0.95762 0.76589 -0.04669 0.14452 0.20024 1.17417 0.81432 0.72555 0.72419 0.93146 0.88101 0.92969 0.22481 0.15222 0.20320 1.17443 0.81410 0.75646 0.60830 0.88627 0.83512 0.81051 0.16153 0.01142 0.23186 0.50445 0.20080 0.50068 0.18915 0.50576 0.23043 0.50498 0.25456 0.50500 0.25461 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O N N C C C C C C H H H H H -0.001341 -0.188457 -0.185817 0.057607 0.034903 0.180138 0.412552 -0.385296 -0.223220 -0.760640 -0.290002 0.294751 0.310177 0.263803 0.240454 0.240388 0.00000 6.21103261e-01 9.62962889e-01 -6.21353459e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5787 2.4476 -0.0016 2.9126 -87.5845 -64.9843 -69.1202 4.8026 0.0060 -0.0021 -13.6882 8.9120 4.7761 4.8026 0.0060 -0.0021 -26.9784 59.0647 -0.0077 -6.6951 25.8975 -0.0159 -22.2734 15.8184 -0.0037 -0.0047 -1851.0486 -1118.9278 -74.5228 113.4304 0.2265 111.9208 -0.0180 0.1218 -0.0226 -482.4269 -284.2313 -205.3273 -0.0152 0.0463 34.7834 0 -950.8687371 7.288E-9 1.634E-4 -10.1768232,6.6258747,3.5509485,3.5706389,0.0044277,-0.001582 C01 [X(C6H5Cl1N2O2)] 0.6211033 0.9629629 -0.0006214 @ -0.000089699 0.000073542 -0.000021688 0.000333015 -0.000058800 -0.000041953 0.000300351 0.000096564 -0.000040990 0.000040998 -0.000110240 -0.000016628 -0.000519958 -0.000007995 0.000119408 -0.000167846 0.000291725 -0.000047311 -0.000202351 -0.000264006 -0.000038063 0.000365286 -0.000019648 0.000013656 -0.000156937 0.000374316 -0.000027448 -0.000190147 -0.000218307 0.000014763 0.000228227 -0.000225356 0.000087319 -0.000049471 0.000075796 0.000002227 -0.000004281 -0.000103779 -0.000004599 0.000052515 -0.000007046 0.000000264 0.000028838 0.000047756 -0.000026685 0.000031460 0.000055477 0.000027727 167.52939999999995 AuxInfo=1/0/N:10,8,9,6,7,11,1,4,5,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,8.2,10.1,11.1/rA:16ClO1O1N2NC3C3C3C3CC3HHHHH/rB:;;;s2s3;s4;s5;s6s7;s7;s6;s1s4s9;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2078 CBGUSER 000298607 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C6H5ClN2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 167.52939999999995 0 1 AuxInfo=1/0/N:10,8,9,6,7,11,1,4,5,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,8.2,10.1,11.1/rA:16ClO1O1N2NC3C3C3C3CC3HHHHH/rB:;;;s2s3;s4;s5;s6s7;s7;s6;s1s4s9;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14709.inp" -scrdir="/scratch/" chk=000298607-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 000298607 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 16 16 14 14 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 2 2 0 0 0 0 0 0 1 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 (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| 0.000516 0.000165 0.002742 0.000914 0.000450 0.000300 0.001800 0.001200 NO YES NO YES -1.244265e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 644.0984173554 128 296 128 44 44 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.52939999999995 AuxInfo=1/0/N:10,8,9,6,7,11,1,4,5,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,8.2,10.1,11.1/rA:16ClO1O1N2NC3C3C3C3CC3HHHHH/rB:;;;s2s3;s4;s5;s6s7;s7;s6;s1s4s9;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 0.000000 6.404401 0.000000 5.359643 2.281793 0.000000 2.708100 5.007969 5.009372 0.000000 5.271902 1.288239 1.287692 4.279331 0.000000 3.999179 4.198611 4.804808 1.372463 3.794103 0.000000 4.060127 2.382789 2.383599 2.784642 1.494689 2.421376 0.000000 4.572948 2.780291 3.652288 2.430070 2.503840 1.419747 1.407118 0.000000 2.774545 3.648704 2.771842 2.442900 2.498287 2.818177 1.408405 2.462799 0.000000 5.156638 5.193096 6.181042 2.463529 5.063661 1.510802 3.826566 2.559892 4.327963 0.000000 1.821123 4.760049 4.177434 1.341020 3.757115 2.337060 2.377263 2.751989 1.410192 3.701028 0.000000 5.664796 2.455471 3.992745 3.423400 2.716402 2.198429 2.175537 1.091907 3.448623 2.808758 3.843888 0.000000 2.942297 4.003386 2.463298 3.430795 2.726409 3.908671 2.187659 3.454959 1.090588 5.418123 2.206313 4.354457 0.000000 4.995877 6.185377 6.952718 2.518693 5.922329 2.148119 4.569139 3.455427 4.784276 1.099834 3.858818 3.864187 5.846810 0.000000 5.849942 5.255121 6.455103 3.203341 5.287542 2.169191 4.197013 2.882946 4.850193 1.105412 4.358193 2.870925 5.923145 1.793519 0.000000 5.851381 5.253171 6.454171 3.204565 5.286442 2.169203 4.196453 2.881933 4.850477 1.105391 4.359314 2.868914 5.923406 1.793597 1.779395 0.000000 C6H5ClN2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 167.52939999999995 AuxInfo=1/0/N:10,8,9,6,7,11,1,4,5,2,3/E:(10,11)/CRV:2.3,3.3,4.3,5.3,6.3,8.2,10.1,11.1/rA:16ClO1O1N2NC3C3C3C3CC3HHHHH/rB:;;;s2s3;s4;s5;s6s7;s7;s6;s1s4s9;s8;s9;s10;s10;s10;/rC:;;;;;;;;;;;;;;;; 1.2453735 0.6853454 0.4433064 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= 3240 NPrTT= 16535 LenC2= 2982 LenP2D= 10500. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 128 RedAO= T EigKep= 1.66D-03 NBF= 128 NBsUse= 128 1.00D-06 EigRej= -1.00D+00 NBFU= 128 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= 126 126 126 126 126 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -950.545019754522 -950.457957376622 0.087062377900 -950.826558275253 -0.368600898631 -950.807882967400 0.018675307853 -950.783861524904 0.024021442496 -950.865583809826 -0.081722284922 -950.868396782327 -0.002812972501 -950.868611207981 -0.000214425654 -950.868648203449 -0.000036995468 -950.868649062405 -0.000000858956 -950.868735075351 -0.000086012947 -950.868735060547 0.000000014804 -950.868734987356 0.000000073192 -950.868735085566 -0.000000098210 -950.868735238138 -0.000000152572 -950.868735241394 -0.000000003256 -950.868735241546 -0.000000000152 -950.868735241565 -0.000000000019 -950.868735241563 0.000000000001 -950.868735242 19 9.474636959172e+02 -3.527727831424e+03 9.852969829100e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=35227654. IVT= 69478 IEndB= 69478 NGot= 402653184 MDV= 368498811 LenX= 368498811 LenY= 368481986 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= 8256 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 402652892 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=35163181. 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= 8256 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.25D-15 1.96D-09 XBig12= 3.67D+02 1.09D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.25D-15 1.96D-09 XBig12= 3.57D+02 4.56D+00. 48 vectors produced by pass 2 Test12= 7.25D-15 1.96D-09 XBig12= 1.04D+00 1.48D-01. 48 vectors produced by pass 3 Test12= 7.25D-15 1.96D-09 XBig12= 1.19D-03 4.17D-03. 42 vectors produced by pass 4 Test12= 7.25D-15 1.96D-09 XBig12= 3.26D-07 9.31D-05. 12 vectors produced by pass 5 Test12= 7.25D-15 1.96D-09 XBig12= 6.64D-11 1.29D-06. 2 vectors produced by pass 6 Test12= 7.25D-15 1.96D-09 XBig12= 8.51D-15 1.79D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 248 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 124.401 9.093 123.721 -0.014 0.007 41.271 250.298 46.068 301.911 -0.037 0.003 61.121 (Enter /mnt/data/applications/G09/g09/l716.exe) PT388.800S 2018-04-18T23:31:06.000+02:00 -100.72281 -18.82732 -18.82729 -14.23733 -14.04536 -10.02851 -10.01187 -9.99733 -9.96817 -9.96122 -9.91929 -9.20173 -7.02767 -7.01405 -7.01300 -1.13720 -0.98264 -0.92722 -0.81279 -0.80429 -0.73768 -0.69665 -0.67213 -0.59858 -0.55861 -0.51789 -0.50393 -0.49495 -0.46548 -0.45873 -0.43157 -0.42503 -0.41913 -0.38413 -0.36977 -0.36873 -0.32312 -0.29863 -0.29357 -0.28998 -0.27991 -0.26406 -0.25942 -0.25325 -0.16613 -0.09290 -0.08122 -0.03783 0.03701 0.04273 0.07949 0.09879 0.11780 0.12043 0.12874 0.13660 0.16495 0.16763 0.17530 0.19832 0.21997 0.22178 0.24071 0.24699 0.27060 0.28442 0.29953 0.30631 0.31410 0.31785 0.33027 0.35100 0.36481 0.37109 0.38773 0.39874 0.39893 0.44352 0.48055 0.50741 0.50975 0.52035 0.54231 0.55756 0.57685 0.61661 0.61727 0.63477 0.65142 0.68012 0.69623 0.70311 0.71454 0.72685 0.74125 0.80097 0.82583 0.86729 0.89293 0.92656 0.94826 0.99208 1.03237 1.04001 1.07801 1.13241 1.23267 1.23505 1.28262 1.33587 1.41193 1.51681 1.71239 5.85690 5.88014 5.89092 8.79476 22.25199 22.45943 22.48790 22.60026 22.62253 22.68177 31.31172 31.48745 41.42134 41.52330 217.69659 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl O O N N C C C C C C H H H H H -0.001378 -0.188448 -0.185825 0.057630 0.034945 0.180136 0.412434 -0.385301 -0.223243 -0.760685 -0.289953 0.294831 0.310179 0.263806 0.240469 0.240403 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 Cl O O N N C C C C C C -0.001378 -0.188448 -0.185825 0.057630 0.034945 0.180136 0.412434 -0.090471 0.086935 -0.016006 -0.289953 0.00000 -2.95616883e-01 1.10711905e+00 6.22463274e-04 1.24400526e+02 9.09286411e+00 1.23720743e+02 -1.38992901e-02 7.48750546e-03 4.12709376e+01 -52.3283 -2.9665 0.0017 0.0022 0.0026 3.8043 7.2376 50.2613 130.2631 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 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 -52.3039 50.2593 130.2626 164.9445 176.6626 214.3493 227.2221 342.9178 370.8490 408.9034 486.5546 529.6854 550.2009 554.5710 698.7628 705.4525 716.6230 822.1209 887.0970 903.6117 921.3308 948.2125 991.1783 1049.9387 1075.7585 1153.3474 1211.0413 1245.5378 1320.8731 1355.8105 1382.7306 1397.6712 1408.0973 1460.7004 1466.9864 1548.4325 1585.2223 2992.8320 3071.4975 3129.1846 3190.9167 3209.0257 1.0203 13.7784 6.6149 13.1788 4.1436 4.9021 4.0075 10.9483 8.8062 6.5450 7.0059 4.9347 5.6718 3.7076 12.8155 9.7935 3.1755 10.4921 5.7213 1.4111 1.3841 6.8658 1.5647 1.5856 1.4469 1.9294 10.3216 3.2783 8.2875 3.3287 3.9048 1.4712 5.2491 1.1126 1.0451 5.8410 9.2412 1.0386 1.0972 1.0986 1.0934 1.0945 0.0016 0.0205 0.0661 0.2113 0.0762 0.1327 0.1219 0.7585 0.7136 0.6448 0.9772 0.8157 1.0116 0.6718 3.6867 2.8716 0.9608 4.1782 2.6527 0.6788 0.6923 3.6371 0.9057 1.0299 0.9865 1.5122 8.9189 2.9965 8.5191 3.6051 4.3987 1.6933 6.1320 1.3987 1.3252 8.2513 13.6823 5.4813 6.0987 6.3380 6.5596 6.6404 0.4609 0.1310 1.7471 2.6426 0.3160 10.7792 0.7522 6.8663 1.5165 3.5709 0.0035 9.0932 1.3589 0.1164 49.6614 3.8952 13.5916 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