Gaussian 09 GINC-KIMIK2035 CBGUSER 000230291 EM64L-G09RevD.01 4-Jan-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 234.4466999999999 0 1 AuxInfo=1/0/N:12,11,10,9,7,8,13,3,2,1,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.2/rA:16ClClClON2NC3C3C3C3C3C3C3HHH/rB:;;;;;s5;s4s7;s1s7;s2s8;s3s9;s10s11;s4s5s6;s12;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18793.inp" -scrdir="/scratch/" chk=000230291.chk nprocshared=4 mem=7GB #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 000230291 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 16 14 14 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 0 0 0 0 0 0 0 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 R17 1 2 3 4 4 5 5 6 6 6 7 7 8 9 10 11 12 9 10 11 8 13 7 13 13 15 16 8 9 10 11 12 12 14 1.6969 1.7032 1.714 1.3958 1.4399 1.413 1.3386 1.376 1.0131 1.0157 1.4368 1.399 1.3887 1.4038 1.3982 1.405 1.0935 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 8 7 13 13 15 5 5 8 4 4 7 1 1 7 2 2 8 3 3 9 10 10 11 4 4 5 4 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 15 16 16 8 9 9 7 10 10 7 11 11 8 12 12 9 12 12 11 14 14 5 6 6 102.9567 105.081 117.503 117.0353 115.6387 108.5142 132.5313 118.9541 108.9063 128.1604 122.9332 121.3341 121.1023 117.5635 120.9102 121.5784 117.5114 118.7125 118.343 122.9445 120.0932 119.9521 119.9546 114.5341 113.6229 131.6826 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 13 13 8 8 13 13 7 7 15 15 16 16 5 5 9 9 5 5 8 8 4 4 7 7 1 1 7 7 2 2 8 8 3 3 9 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 8 8 13 13 7 7 13 13 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 7 10 5 6 8 9 4 6 4 5 4 5 4 10 4 10 1 11 1 11 2 12 2 12 3 12 3 12 11 14 11 14 10 14 10 14 -0.4505 179.6689 0.8722 -175.0715 0.5647 -179.6718 -0.9056 174.1161 -20.2297 164.7133 -164.6543 20.2887 -0.047 179.8412 -179.8478 0.0404 0.2947 -179.7766 -179.9616 -0.0329 -0.1371 179.8454 179.9975 -0.0201 -0.0206 179.9372 -179.9494 0.0084 179.9765 -0.0786 -0.0058 179.9391 179.9697 0.0248 0.0117 -179.9331 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 89 100 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= 4656 NPrTT= 22857 LenC2= 4055 LenP2D= 13370. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 2.62D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 89 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00800 0.01742 0.01836 0.01912 0.01993 0.02030 0.02050 0.02068 0.02076 0.02092 0.02146 0.02180 0.03387 0.15639 0.16009 0.16016 0.20868 0.24675 0.24888 0.25000 0.25000 0.25002 0.25019 0.25393 0.26200 0.28641 0.34461 0.34739 0.35451 0.35940 0.38931 0.41933 0.42634 0.43967 0.45054 0.45150 0.45508 0.45769 0.46560 0.49362 0.50286 0.56596 RFO step: Lambda=-2.59654777D-06. 1 2 3 0.00150077 0.00000411 0.00000000 0.00017951 0.00017947 0.00017947 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 3.39484 3.41593 3.42458 2.67425 2.71384 2.67323 2.51305 2.57026 1.91980 1.92005 2.69779 2.66531 2.63252 2.67186 2.66670 2.67708 2.06389 1.79098 1.82026 2.10248 2.07358 2.10712 1.91510 2.28550 2.08259 1.88290 2.25443 2.14585 2.09049 2.13960 2.05309 2.11956 2.10676 2.05686 2.09710 2.04853 2.13756 2.09042 2.09947 2.09329 2.01553 2.01372 2.25393 -0.00105 -3.14128 0.00322 -3.14133 0.00300 -3.14034 -0.00390 3.14113 -0.00778 3.13038 3.12938 -0.01565 -0.00115 3.13919 -3.14124 -0.00090 0.00196 -3.13962 -3.14152 0.00009 -0.00069 3.14126 -3.14075 0.00120 0.00005 -3.14122 -3.14156 0.00036 3.14123 -0.00039 -0.00072 3.14084 -3.14132 0.00030 -0.00004 3.14158 -0.00035 -0.00041 -0.00038 -0.00009 -0.00007 0.00000 -0.00022 0.00008 0.00010 0.00002 -0.00014 0.00003 0.00020 0.00035 0.00008 -0.00002 0.00007 0.00005 0.00003 -0.00003 0.00006 -0.00003 -0.00001 -0.00012 0.00013 -0.00004 -0.00005 0.00009 0.00007 0.00003 -0.00010 0.00011 0.00012 -0.00024 0.00005 0.00007 -0.00012 0.00024 -0.00010 -0.00014 -0.00003 0.00002 0.00001 0.00006 0.00003 -0.00012 -0.00001 -0.00007 -0.00005 0.00012 0.00000 0.00000 0.00012 0.00006 0.00018 0.00000 0.00003 -0.00002 0.00001 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00191 -0.00185 -0.00188 -0.00066 -0.00001 -0.00021 -0.00014 0.00080 0.00047 0.00041 0.00018 0.00017 0.00008 0.00033 0.00025 0.00021 0.00004 0.00013 0.00018 -0.00101 -0.00018 -0.00155 -0.00022 -0.00006 0.00028 0.00011 -0.00040 0.00029 0.00048 -0.00023 -0.00025 0.00011 0.00068 -0.00080 -0.00018 0.00054 -0.00036 0.00084 -0.00044 -0.00039 -0.00019 -0.00015 0.00032 0.00141 0.00106 -0.00251 -0.00221 -0.00139 -0.00113 0.00246 0.00210 -0.00189 -0.00154 0.00461 0.00496 -0.00009 0.00023 -0.00031 0.00001 -0.00019 -0.00051 0.00009 -0.00023 0.00017 0.00061 -0.00022 0.00022 -0.00011 -0.00010 0.00022 0.00023 0.00022 0.00014 -0.00022 -0.00031 0.00001 0.00009 0.00000 0.00008 -0.00033 -0.00058 -0.00050 0.00013 -0.00021 0.00013 -0.00031 -0.00035 -0.00013 -0.00026 -0.00045 -0.00012 0.00040 0.00065 -0.00009 -0.00028 0.00022 0.00018 0.00002 -0.00009 0.00002 0.00006 0.00012 -0.00040 0.00028 -0.00020 0.00001 0.00019 -0.00001 0.00026 -0.00026 0.00041 0.00013 -0.00054 0.00032 -0.00007 -0.00025 0.00057 -0.00014 -0.00043 -0.00010 0.00015 -0.00003 0.00010 -0.00064 -0.00089 0.00317 -0.00113 -0.00026 0.00127 -0.00346 0.00387 0.00860 0.00018 0.00491 0.00063 0.00132 -0.00012 0.00057 -0.00100 -0.00038 -0.00006 0.00056 0.00049 -0.00052 -0.00036 -0.00137 0.00023 -0.00024 -0.00040 -0.00088 0.00002 0.00000 0.00103 0.00101 -0.00038 -0.00036 0.00008 0.00010 -0.00224 -0.00244 -0.00239 -0.00053 -0.00023 -0.00007 -0.00045 0.00045 0.00035 0.00014 -0.00027 0.00005 0.00048 0.00098 0.00016 -0.00007 0.00026 0.00031 0.00019 -0.00018 0.00075 -0.00057 -0.00010 -0.00046 0.00056 -0.00010 -0.00039 0.00049 0.00047 0.00004 -0.00051 0.00052 0.00082 -0.00134 0.00014 0.00047 -0.00061 0.00141 -0.00059 -0.00082 -0.00029 0.00000 0.00029 0.00151 0.00042 -0.00340 0.00096 -0.00252 -0.00139 0.00372 -0.00136 0.00199 0.00706 0.00479 0.00987 0.00054 0.00155 -0.00043 0.00058 -0.00119 -0.00089 0.00003 0.00033 0.00066 0.00010 -0.00058 -0.00114 0.00012 -0.00034 -0.00019 -0.00065 0.00025 0.00014 0.00080 0.00070 -0.00037 -0.00027 0.00008 0.00018 3.39259 3.41350 3.42220 2.67373 2.71362 2.67315 2.51260 2.57071 1.92015 1.92019 2.69752 2.66537 2.63300 2.67284 2.66686 2.67701 2.06416 1.79129 1.82045 2.10230 2.07433 2.10655 1.91499 2.28504 2.08315 1.88280 2.25404 2.14634 2.09096 2.13964 2.05258 2.12009 2.10758 2.05552 2.09724 2.04900 2.13695 2.09183 2.09889 2.09247 2.01524 2.01373 2.25422 0.00046 -3.14087 -0.00018 -3.14036 0.00048 3.14145 -0.00018 3.13977 -0.00579 3.13744 3.13417 -0.00578 -0.00061 3.14074 3.14152 -0.00032 0.00077 -3.14051 -3.14149 0.00042 -0.00003 3.14135 -3.14133 0.00006 0.00017 -3.14156 3.14144 -0.00029 3.14147 -0.00025 0.00008 3.14154 3.14149 0.00003 0.00004 -3.14143 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000411 0.000116 0.009152 0.001501 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.021702e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 4 5 5 6 6 6 7 7 8 9 10 11 12 9 10 11 8 13 7 13 13 15 16 8 9 10 11 12 12 14 1.7965 1.8076 1.8122 1.4152 1.4361 1.4146 1.3298 1.3601 1.0159 1.016 1.4276 1.4104 1.3931 1.4139 1.4112 1.4166 1.0922 -DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-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 8 7 13 13 15 5 5 8 4 4 7 1 1 7 2 2 8 3 3 9 10 10 11 4 4 5 4 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 15 16 16 8 9 9 7 10 10 7 11 11 8 12 12 9 12 12 11 14 14 5 6 6 102.6158 104.2934 120.4633 118.8074 120.7288 109.7269 130.9496 119.3234 107.8824 129.1692 122.9483 119.7762 122.5903 117.6335 121.442 120.7084 117.8496 120.155 117.372 122.4729 119.7722 120.291 119.9368 115.4811 115.3779 129.1408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-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 13 13 8 8 13 13 7 7 15 15 16 16 5 5 9 9 5 5 8 8 4 4 7 7 1 1 7 7 2 2 8 8 3 3 9 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 8 8 13 13 7 7 13 13 13 13 13 13 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 7 10 5 6 8 9 4 6 4 5 4 5 4 10 4 10 1 11 1 11 2 12 2 12 3 12 3 12 11 14 11 14 10 14 10 -0.06 -179.9823 0.1843 -179.9848 0.1716 180.0718 -0.2236 179.9734 -0.4457 179.3574 179.3002 -0.8967 -0.066 179.8621 180.0205 -0.0514 0.1121 -179.8871 -179.9957 0.0051 -0.0398 179.9808 -179.9516 0.069 0.003 -179.9786 180.0021 0.0206 179.979 -0.0225 -0.0414 179.9571 180.0156 0.0171 -0.0024 -DE/DX = 0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 0 234.4466999999999 AuxInfo=1/0/N:12,11,10,9,7,8,13,3,2,1,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.2/rA:16ClClClON2NC3C3C3C3C3C3C3HHH/rB:;;;;;s5;s4s7;s1s7;s2s8;s3s9;s10s11;s4s5s6;s12;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 6.269393 0.000000 3.104183 5.384844 0.000000 5.000091 3.147056 5.838141 0.000000 3.262213 4.983707 5.257043 2.337863 0.000000 5.733655 5.463676 7.514806 2.356753 2.476829 0.000000 2.702853 4.047737 3.973586 2.304842 1.413028 3.546507 0.000000 4.023445 2.694248 4.457808 1.395773 2.313119 3.487937 1.436829 0.000000 1.696874 4.572669 2.687046 3.613989 2.574160 4.911205 1.398960 2.442898 0.000000 4.566273 1.703151 3.989195 2.504339 3.639944 4.793441 2.482409 1.388660 2.869637 0.000000 2.703901 4.009704 1.713972 4.124951 3.774531 5.884283 2.396926 2.744158 1.403808 2.428750 0.000000 4.024407 2.711032 2.682929 3.722404 4.201950 5.856312 2.815874 2.382660 2.467753 1.398191 1.404970 0.000000 4.541633 4.535200 6.145906 1.439867 1.338570 1.375962 2.184643 2.218697 3.567326 3.586693 4.511555 4.539950 0.000000 4.872402 2.880371 2.821029 4.647517 5.294375 6.868067 3.908991 3.381369 3.447552 2.162713 2.168836 1.093483 5.580653 0.000000 6.570931 5.346343 8.100860 2.486628 3.318800 1.013082 4.196698 3.818208 5.592617 4.985759 6.420139 6.190088 2.051112 7.131798 0.000000 5.867577 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0.74420 0.62717 0.80662 0.94174 0.86473 -0.08311 -0.01693 0.25042 1.17431 0.81407 0.74653 0.50614 0.91547 0.91410 0.80955 0.08042 0.06205 0.21710 1.17452 0.81413 0.79558 0.23851 0.88620 0.75669 0.84064 -0.01832 0.19790 0.18203 0.50690 0.21736 0.49083 0.17032 0.48934 0.17087 -3.9663 -0.8856 -0.8130 4.1445 -73.9019 -98.9518 -95.8905 -6.1743 3.6564 -0.5944 15.6795 -9.3704 -6.3091 -6.1743 3.6564 -0.5944 -217.1583 -0.6513 -3.0677 -31.8309 12.2913 -16.4553 -32.0499 0.8631 -1.6158 2.6260 -2075.7467 -1829.2528 -100.4574 -222.2854 79.0447 -126.4517 -2.0783 15.3278 -1.4388 -683.6200 -472.0120 -330.4124 -11.1303 7.4818 -34.5652 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.4466999999999 AuxInfo=1/0/N:12,11,10,9,7,8,13,3,2,1,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.2/rA:16ClClClON2NC3C3C3C3C3C3C3HHH/rB:;;;;;s5;s4s7;s1s7;s2s8;s3s9;s10s11;s4s5s6;s12;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 6.480594 0.000000 3.292295 5.553295 0.000000 5.062423 3.260344 5.974216 0.000000 3.266792 5.098669 5.370297 2.339687 0.000000 5.683525 5.590749 7.608691 2.363602 2.429383 0.000000 2.780867 4.146816 4.099221 2.298139 1.414611 3.510526 0.000000 4.107635 2.799161 4.576656 1.415153 2.324331 3.497355 1.427610 0.000000 1.796470 4.684274 2.803113 3.627059 2.570157 4.876515 1.410423 2.449403 0.000000 4.673029 1.807634 4.091272 2.536460 3.652846 4.819227 2.478309 1.393069 2.876655 0.000000 2.821809 4.120348 1.812212 4.162411 3.787779 5.883037 2.416241 2.765371 1.413885 2.446134 0.000000 4.148520 2.804315 2.766168 3.765366 4.222389 5.879249 2.829182 2.401810 2.481282 1.411155 1.416647 0.000000 4.550072 4.643478 6.258000 1.436103 1.329849 1.360121 2.167607 2.225491 3.557484 3.600405 4.523429 4.560587 0.000000 4.999792 2.949147 2.872413 4.692382 5.313640 6.896713 3.921100 3.399475 3.461100 2.176909 2.178066 1.092165 5.602068 0.000000 6.583066 5.503322 8.254566 2.526156 3.317537 1.015916 4.208240 3.872411 5.612818 5.061073 6.476773 6.268222 2.069562 7.217340 0.000000 5.760650 6.551673 8.055331 3.296012 2.692901 1.016047 3.998606 4.278253 5.260763 5.648027 6.414779 6.593721 2.052830 7.647106 1.766158 0.000000 0.6487460 0.4451327 0.2639947 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= 154 154 154 154 154 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 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= 4656 NPrTT= 22857 LenC2= 4038 LenP2D= 13258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.21D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 151 151 151 151 152 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1832.41589433697 -1832.41059199583 0.005302341145 -1832.53202257474 -0.121430578913 -1832.51351315566 0.018509419081 -1832.58976298888 -0.076249833216 -1832.59718034081 -0.007417351933 -1832.59816938187 -0.000989041065 -1832.59822710089 -0.000057719020 -1832.59823003030 -0.000002929403 -1832.59823067280 -0.000000642500 -1832.59823091463 -0.000000241830 -1832.59823112796 -0.000000213332 -1832.59823099548 0.000000132483 -1832.59823117609 -0.000000180613 -1832.59823118105 -0.000000004966 -1832.59823118136 -0.000000000306 -1832.59823118141 -0.000000000045 -1832.59823118144 -0.000000000030 -1832.59823118 18 1.827425997706e+03 -6.441995340414e+03 1.728840477280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137502. IVT= 97302 IEndB= 97302 NGot= 939524096 MDV= 856473155 LenX= 856473155 LenY= 856447114 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.56047721e+00 -3.48436896e-01 -3.19840463e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 8 7 7 6 6 6 6 6 6 6 1 1 1 0.010189148 0.051773337 -0.000048397 -0.013119712 -0.050499592 0.000038468 0.048779755 0.007749979 -0.000271342 -0.008063576 0.001678248 0.000948164 -0.013006668 0.000347477 0.000999107 0.009089630 0.006635816 -0.010673482 -0.015242625 -0.018231706 -0.000750739 0.011410456 0.011927681 -0.000215564 -0.015399803 -0.030700380 -0.000076407 0.003406086 0.034193177 -0.000359290 -0.027240892 -0.011782050 0.000200204 0.005571549 -0.002980727 -0.000003960 0.005652991 0.001273956 0.003934014 -0.000116824 0.000521531 0.000051225 -0.002175200 -0.007234075 0.002362929 0.000265689 0.005327329 0.003865068 0.051773337 0.016266314 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1832.61561649539 -1832.61569221186 -0.000075716463 -1832.61568967717 0.000002534685 -1832.61569347026 -0.000003793084 -1832.61570718944 -0.000013719186 -1832.61570715334 0.000000036101 -1832.61570697972 0.000000173626 -1832.61570745804 -0.000000478330 -1832.61570748623 -0.000000028186 -1832.61570748713 -0.000000000896 -1832.61570748721 -0.000000000086 -1832.61570748723 -0.000000000015 -1832.61570748723 -0.000000000001 -1832.61570749 13 1.826765763933e+03 -6.400125369176e+03 1.708333145918e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137502. IVT= 97302 IEndB= 97302 NGot= 939524096 MDV= 856473155 LenX= 856473155 LenY= 856447114 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= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 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 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 V V V V V -100.724516 -100.717188 -100.716403 -18.859825 -14.061644 -14.023145 -10.057693 -9.997939 -9.995580 -9.991884 -9.989721 -9.977065 -9.944943 -9.203256 -9.196072 -9.195125 -7.029550 -7.022332 -7.021578 -7.015062 -7.014619 -7.007920 -7.007401 -7.007083 -7.006132 -1.062046 -0.899468 -0.875479 -0.842899 -0.814516 -0.786039 -0.760618 -0.696933 -0.680004 -0.608852 -0.599653 -0.551756 -0.536218 -0.510310 -0.479616 -0.464497 -0.451289 -0.441773 -0.418499 -0.396658 -0.381863 -0.381172 -0.354967 -0.348444 -0.318903 -0.311107 -0.292607 -0.289066 -0.285289 -0.269862 -0.265564 -0.258490 -0.224185 -0.214050 -0.072851 -0.059366 -0.058086 -0.032504 -0.015291 0.009726 0.026205 0.044594 0.082105 0.091043 0.123402 0.137815 0.145065 0.183243 0.198669 0.213546 0.222177 0.235449 0.255307 0.276002 0.280883 0.299339 0.319520 0.324651 0.332126 0.335881 0.342640 0.359291 0.366199 0.373444 0.386394 0.386404 0.394933 0.408783 0.412937 0.442183 0.474156 0.495591 0.499904 0.505062 0.511932 0.514236 0.558202 0.594587 0.606681 0.607232 0.625232 0.646443 0.659661 0.683276 0.692078 0.695966 0.716840 0.739218 0.745677 0.751804 0.764116 0.803993 0.841570 0.853687 0.864011 0.900119 0.918503 0.947573 0.969154 0.999080 1.026431 1.063642 1.117535 1.133382 1.172239 1.199815 1.334179 1.348894 1.431798 1.709282 5.848073 5.849632 5.859943 5.883172 5.883853 5.891574 5.893429 5.911297 5.952685 8.729561 8.837837 8.907906 22.220589 22.402792 22.497870 22.549533 22.615404 22.650125 22.756594 31.416175 31.518209 41.487430 217.622590 217.745453 217.823513 137.016897 137.016876 137.016874 29.115563 22.046194 22.046488 15.956779 15.952934 15.955775 15.956313 15.955465 15.952946 15.954536 21.398509 21.398285 21.398561 20.478812 20.478650 20.478581 20.498200 20.498392 20.497965 20.498171 20.498044 20.498908 2.357578 2.162223 1.970023 1.972200 2.499549 2.807802 2.531761 2.081963 2.393285 1.838215 1.776418 2.061909 1.576094 1.638370 1.750236 1.915520 1.356046 1.831828 2.228078 2.019871 1.243009 1.896998 2.280857 1.584785 1.755696 2.043504 2.342969 2.152425 2.368966 2.489974 2.052964 2.115978 2.006067 1.715004 1.791373 2.694088 1.851384 2.815526 2.121110 2.764865 2.105268 1.914764 2.116419 1.840126 2.605042 1.574758 1.816778 1.446094 1.358236 1.423103 2.109575 1.225840 1.191491 1.301673 1.743633 1.893539 1.957150 1.449301 2.047321 1.815009 1.440057 2.501072 1.945496 2.339413 1.517665 2.354907 2.058359 2.354238 1.725817 2.795015 2.452508 2.592518 2.905644 1.918011 1.700000 2.771010 2.572866 2.209108 3.113201 2.222730 3.201143 3.087669 3.042782 3.104513 2.826129 2.851800 3.163013 2.745842 2.714318 2.783376 2.799662 2.697944 2.761605 2.721266 3.052768 3.190753 2.926940 2.771728 2.816264 2.974208 3.024554 2.699035 3.472206 3.159168 3.518282 3.915022 3.399437 3.476401 4.139027 5.455481 16.518673 16.523003 16.516339 16.544618 16.514260 16.560555 16.568710 16.579393 16.506889 34.824315 34.883513 34.918799 57.407375 57.399455 57.404965 57.409590 57.395480 57.398045 57.385527 80.073359 80.068465 105.842913 561.842047 561.981390 562.060177 1.826765763933D+03 PT576.800S Thu Jan 4 14:19:01 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl O N N C C C C C C C H H H 0.093157 0.047547 0.038036 -0.248101 -0.072183 -0.551660 0.261315 0.421641 -0.335399 -0.378065 -0.123071 -0.239740 0.132146 0.275741 0.338849 0.339787 0.00000 -14.02314 -10.05769 -9.99794 -9.99558 -9.99188 -9.98972 -9.97706 -9.94494 -9.20326 -9.19607 -9.19512 -7.02955 -7.02233 -7.02158 -7.01506 -7.01462 -7.00792 -7.00740 -7.00708 -7.00613 -1.06205 -0.89947 -0.87548 -0.84290 -0.81452 -0.78604 -0.76062 -0.69693 -0.68000 -0.60885 -0.59965 -0.55176 -0.53622 -0.51031 -0.47962 -0.46450 -0.45129 -0.44177 -0.41850 -0.39666 -0.38186 -0.38117 -0.35497 -0.34844 -0.31890 -0.31111 -0.29261 -0.28907 -0.28529 -0.26986 -0.26556 -0.25849 -0.22419 -0.21405 -0.07285 -0.05937 -0.05809 -0.03250 -0.01529 0.00973 0.02621 0.04459 0.08211 0.09104 0.12340 0.13782 0.14507 0.18324 0.19867 0.21355 0.22218 0.23545 0.25531 0.27600 0.28088 0.29934 0.31952 0.32465 0.33213 0.33588 0.34264 0.35929 0.36620 0.37344 0.38639 0.38640 0.39493 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6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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 0.74385 1.22400 0.97498 1.00951 1.09707 0.91434 1.80291 1.78177 1.80246 0.22687 0.22892 0.22760 0.93061 0.65697 0.91687 0.90965 0.55479 0.95952 0.74384 1.22400 0.97488 1.00984 1.09324 0.92359 1.80234 1.78212 1.80274 0.22708 0.22892 0.22767 0.92112 0.66095 0.91939 0.93136 0.56232 0.97016 0.74384 1.22400 0.97482 1.00998 1.09304 0.92452 1.78183 1.80278 1.80266 0.22894 0.22703 0.22773 0.65746 0.92689 0.91782 0.55853 0.93215 0.97275 1.13243 0.85921 0.96013 0.90056 1.03756 1.10653 1.26520 0.24120 0.28391 0.46496 1.15977 0.83031 0.88647 0.75975 0.87598 1.10205 0.94657 -0.06546 0.27107 0.31012 1.15899 0.83146 0.81908 0.71095 0.94856 1.00990 1.21593 0.16469 0.19665 0.52478 1.17431 0.81397 0.76326 0.34669 0.90074 0.86870 0.84008 -0.18234 0.01001 0.22325 1.17430 0.81392 0.76516 0.28116 0.75028 0.94223 0.88707 -0.07714 -0.17574 0.20004 1.17436 0.81396 0.72860 0.74532 0.91653 0.78785 0.86641 0.05144 -0.05267 0.24570 1.17438 0.81399 0.73244 0.74123 0.93243 0.77571 0.86114 0.08976 -0.06672 0.25523 1.17444 0.81396 0.73984 0.67452 0.77067 0.92394 0.85246 -0.07151 -0.04185 0.25034 1.17433 0.81410 0.74868 0.51837 0.91329 0.90921 0.80542 0.08339 0.06755 0.22374 1.17449 0.81413 0.79563 0.21781 0.89131 0.76578 0.83879 -0.01655 0.19842 0.17531 0.50564 0.21194 0.48446 0.16270 0.48343 0.16046 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl O N N C C C C C C C H H H 0.037327 -0.005563 -0.006773 -0.251693 -0.076632 -0.580992 0.241335 0.438700 -0.277510 -0.309585 -0.086806 -0.258082 0.144893 0.282426 0.352841 0.356113 0.00000 -1.81335984e+00 -3.01537944e-01 5.05359311e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.6091 -0.7664 0.0128 4.6724 -72.9520 -99.8943 -96.3098 -7.4212 -0.0284 0.0576 16.7667 -10.1756 -6.5911 -7.4212 -0.0284 0.0576 -230.5110 4.8500 0.1290 -34.7988 13.6843 0.1405 -33.7090 1.6419 0.1434 -0.2082 -2085.6702 -1946.5805 -100.2002 -235.4095 -0.1790 -134.6243 0.9340 0.0368 0.8361 -708.4330 -480.5990 -352.5144 0.9956 -0.3089 -35.5973 0 -1832.6157075 4.064E-9 2.799E-4 12.4656102,-7.5652992,-4.900311,-5.5174762,-0.0211131,0.0428573 C01 [X(C7H3Cl3N2O1)] -1.8133598 -0.3015379 0.0050536 @ -0.000076421 -0.000343094 -0.000004061 0.000105919 0.000398442 0.000004211 -0.000370490 -0.000077932 0.000008076 0.000105769 0.000091673 0.000164009 -0.000127609 -0.000145055 0.000374728 0.000047854 0.000117630 0.000173658 -0.000034226 -0.000315622 -0.000073959 -0.000063503 0.000389332 -0.000110854 -0.000192597 0.000747905 0.000011040 -0.000101789 -0.000948701 0.000032844 0.000820446 -0.000231905 -0.000016796 -0.000265157 0.000386102 -0.000005426 0.000206453 0.000045685 -0.000483760 0.000067278 -0.000034276 -0.000002981 -0.000066520 -0.000081317 0.000072811 -0.000055407 0.000001132 -0.000143542 234.4466999999999 AuxInfo=1/0/N:12,11,10,9,7,8,13,3,2,1,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.2/rA:16ClClClON2NC3C3C3C3C3C3C3HHH/rB:;;;;;s5;s4s7;s1s7;s2s8;s3s9;s10s11;s4s5s6;s12;s6;s6;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000230291 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C7H3Cl3N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 234.4466999999999 0 1 AuxInfo=1/0/N:12,11,10,9,7,8,13,3,2,1,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.2/rA:16ClClClON2NC3C3C3C3C3C3C3HHH/rB:;;;;;s5;s4s7;s1s7;s2s8;s3s9;s10s11;s4s5s6;s12;s6;s6;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19193.inp" -scrdir="/scratch/" chk=000230291-Freq.chk nprocshared=4 mem=7GB #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 000230291 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 35 35 35 16 14 14 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 0 0 0 0 0 0 0 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| 0.000946 0.000286 0.019801 0.003773 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -6.070011e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1032.4106892692 160 360 160 59 59 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 0 234.4466999999999 AuxInfo=1/0/N:12,11,10,9,7,8,13,3,2,1,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.2/rA:16ClClClON2NC3C3C3C3C3C3C3HHH/rB:;;;;;s5;s4s7;s1s7;s2s8;s3s9;s10s11;s4s5s6;s12;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.000000 6.480594 0.000000 3.292295 5.553295 0.000000 5.062423 3.260344 5.974217 0.000000 3.266792 5.098669 5.370297 2.339687 0.000000 5.683525 5.590750 7.608691 2.363603 2.429383 0.000000 2.780867 4.146816 4.099221 2.298140 1.414611 3.510526 0.000000 4.107635 2.799161 4.576657 1.415152 2.324331 3.497355 1.427611 0.000000 1.796471 4.684274 2.803113 3.627059 2.570157 4.876515 1.410422 2.449403 0.000000 4.673029 1.807634 4.091272 2.536460 3.652846 4.819228 2.478309 1.393069 2.876655 0.000000 2.821809 4.120348 1.812212 4.162412 3.787780 5.883038 2.416241 2.765371 1.413885 2.446135 0.000000 4.148520 2.804315 2.766168 3.765366 4.222389 5.879250 2.829182 2.401810 2.481282 1.411155 1.416647 0.000000 4.550072 4.643478 6.258000 1.436104 1.329849 1.360121 2.167607 2.225491 3.557484 3.600405 4.523429 4.560587 0.000000 4.999792 2.949146 2.872413 4.692382 5.313640 6.896714 3.921101 3.399475 3.461100 2.176910 2.178066 1.092165 5.602069 0.000000 6.583066 5.503323 8.254566 2.526156 3.317537 1.015916 4.208241 3.872411 5.612818 5.061073 6.476774 6.268222 2.069562 7.217340 0.000000 5.760651 6.551673 8.055332 3.296013 2.692901 1.016047 3.998607 4.278253 5.260763 5.648027 6.414780 6.593721 2.052830 7.647106 1.766157 0.000000 C7H3Cl3N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 234.4466999999999 AuxInfo=1/0/N:12,11,10,9,7,8,13,3,2,1,6,5,4/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,12.2/rA:16ClClClON2NC3C3C3C3C3C3C3HHH/rB:;;;;;s5;s4s7;s1s7;s2s8;s3s9;s10s11;s4s5s6;s12;s6;s6;/rC:;;;;;;;;;;;;;;;; 0.6487459 0.4451326 0.2639946 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= 4656 NPrTT= 22857 LenC2= 4038 LenP2D= 13258. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 3.21D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 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= 152 152 152 152 152 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -1832.44664366859 -1832.43822178035 0.008421888241 -1832.54854377265 -0.110321992299 -1832.54876184571 -0.000218073058 -1832.61198976529 -0.063227919580 -1832.61480499364 -0.002815228348 -1832.61539821844 -0.000593224800 -1832.61542777874 -0.000029560302 -1832.61543025908 -0.000002480344 -1832.61543076199 -0.000000502905 -1832.61566414757 -0.000233385586 -1832.61566436904 -0.000000221465 -1832.61566431754 0.000000051496 -1832.61566439011 -0.000000072567 -1832.61566439309 -0.000000002976 -1832.61566439355 -0.000000000464 -1832.61566439356 -0.000000000009 -1832.61566439359 -0.000000000027 -1832.61566439358 0.000000000003 -1832.61566439 19 1.826765969667e+03 -6.400125840892e+03 1.708333517563e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137758. IVT= 97558 IEndB= 97558 NGot= 939524096 MDV= 856472899 LenX= 856472899 LenY= 856446858 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= 12880 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= 939523772 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85045367. 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= 12880 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= 1.17D-14 1.96D-09 XBig12= 4.17D+02 1.46D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 1.17D-14 1.96D-09 XBig12= 9.51D+01 1.48D+00. 48 vectors produced by pass 2 Test12= 1.17D-14 1.96D-09 XBig12= 7.44D-01 1.57D-01. 48 vectors produced by pass 3 Test12= 1.17D-14 1.96D-09 XBig12= 1.79D-03 5.50D-03. 46 vectors produced by pass 4 Test12= 1.17D-14 1.96D-09 XBig12= 7.46D-07 8.89D-05. 17 vectors produced by pass 5 Test12= 1.17D-14 1.96D-09 XBig12= 8.76D-11 1.63D-06. 2 vectors produced by pass 6 Test12= 1.17D-14 1.96D-09 XBig12= 2.02D-14 2.64D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 257 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 178.585 -6.121 149.715 -0.002 -0.013 44.497 352.005 -0.971 297.771 0.023 0.002 63.604 (Enter /mnt/data/applications/G09/g09/l716.exe) PT572.600S Thu Jan 4 14:21:43 2018 -100.72450 -100.71719 -100.71641 -18.85982 -14.06165 -14.02315 -10.05770 -9.99793 -9.99557 -9.99188 -9.98971 -9.97705 -9.94493 -9.20324 -9.19607 -9.19513 -7.02954 -7.02233 -7.02158 -7.01505 -7.01460 -7.00792 -7.00740 -7.00708 -7.00613 -1.06204 -0.89947 -0.87548 -0.84289 -0.81451 -0.78604 -0.76061 -0.69693 -0.68000 -0.60885 -0.59965 -0.55175 -0.53622 -0.51031 -0.47961 -0.46450 -0.45129 -0.44177 -0.41850 -0.39665 -0.38185 -0.38117 -0.35496 -0.34844 -0.31890 -0.31110 -0.29260 -0.28906 -0.28528 -0.26986 -0.26556 -0.25849 -0.22418 -0.21405 -0.07284 -0.05935 -0.05808 -0.03250 -0.01529 0.00973 0.02620 0.04459 0.08211 0.09105 0.12341 0.13782 0.14506 0.18324 0.19868 0.21352 0.22218 0.23552 0.25528 0.27602 0.28091 0.29935 0.31951 0.32465 0.33212 0.33595 0.34263 0.35934 0.36618 0.37342 0.38641 0.38646 0.39497 0.40877 0.41291 0.44217 0.47414 0.49556 0.49990 0.50507 0.51193 0.51425 0.55820 0.59456 0.60666 0.60723 0.62523 0.64644 0.65968 0.68328 0.69206 0.69595 0.71683 0.73922 0.74567 0.75180 0.76412 0.80397 0.84165 0.85374 0.86400 0.90014 0.91848 0.94757 0.96915 0.99908 1.02640 1.06364 1.11750 1.13338 1.17221 1.19978 1.33416 1.34886 1.43180 1.70927 5.84805 5.84962 5.85991 5.88318 5.88382 5.89157 5.89344 5.91130 5.95266 8.72956 8.83784 8.90789 22.22060 22.40279 22.49788 22.54954 22.61542 22.65014 22.75661 31.41617 31.51820 41.48744 217.62259 217.74546 217.82351 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 Cl Cl Cl O N N C C C C C C C H H H 0.037307 -0.005548 -0.006724 -0.251641 -0.076615 -0.580966 0.241435 0.438662 -0.277536 -0.309671 -0.087048 -0.257865 0.144863 0.282384 0.352844 0.356120 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 Cl Cl O N N C C C C C C C 0.037307 -0.005548 -0.006724 -0.251641 -0.076615 0.127998 0.241435 0.438662 -0.277536 -0.309671 -0.087048 0.024519 0.144863 0.00000 1.80346006e+00 -3.56162578e-01 4.92178430e-03 1.78585080e+02 -6.12076085e+00 1.49714640e+02 -2.18834501e-03 -1.26049246e-02 4.44972066e+01 -4.7530 -1.4642 -0.0027 -0.0023 0.0008 3.3210 66.9352 106.7134 150.1742 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 66.9347 106.7133 150.1742 175.0908 177.3317 186.4436 187.7648 306.4696 311.3330 343.3192 354.5349 366.8416 385.4554 475.9504 506.2706 543.0228 547.7319 592.6568 596.2404 670.9294 713.9547 740.3658 759.5416 826.0447 828.3170 909.2237 932.0528 1050.4352 1130.4647 1173.5819 1223.6286 1299.1810 1324.1265 1414.3257 1421.2030 1561.1308 1587.5783 1617.7150 1683.6517 3187.7244 3572.1648 3719.9968 17.1750 9.3399 10.2047 11.0682 16.4199 6.9351 16.8575 24.3524 5.4964 8.9427 5.4254 8.8835 1.1409 1.2189 9.0153 4.5479 7.5773 5.7659 7.7911 11.9085 9.1228 9.3242 11.6164 1.4186 7.3102 9.7997 8.3300 2.4934 4.4515 2.1013 4.8889 3.6838 7.3825 8.9549 5.1894 6.1747 1.3215 10.6012 6.2304 1.0926 1.0451 1.1059 0.0453 0.0627 0.1356 0.1999 0.3042 0.1420 0.3502 1.3476 0.3139 0.6210 0.4018 0.7044 0.0999 0.1627 1.3614 0.7901 1.3394 1.1932 1.6319 3.1584 2.7398 3.0113 3.9484 0.5703 2.9551 4.7731 4.2636 1.6210 3.3518 1.7051 4.3128 3.6634 7.6262 10.5538 6.1757 8.8664 1.9623 16.3459 10.4056 6.5416 7.8570 9.0166 0.9540 2.8797 2.8833 0.0154 0.4936 5.1966 1.1019 0.0874 0.1566 1.9418 1.7726 0.0007 41.6730 311.3177 10.8702 4.4379 5.7981 11.9903 0.4372 17.6733 27.7064 0.0405 38.8847 22.3403 45.9557 32.3305 74.9008 32.2904 58.9765 20.4771 16.3430 64.0300 56.2530 68.3936 68.4326 159.7875 19.7992 54.2912 728.5897 3.4281 224.4519 72.0932 17 17 17 8 7 7 6 6 6 6 6 6 6 1 1 1 0.00 0.00 0.42 0.00 0.00 0.26 0.00 0.00 -0.39 0.00 0.00 -0.11 0.00 0.00 -0.05 0.00 0.00 -0.37 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.09 0.00 0.00 0.05 0.00 0.00 -0.07 0.00 0.00 -0.05 0.00 0.00 -0.16 0.00 0.00 -0.10 0.00 0.00 -0.45 0.00 0.00 -0.43 0.00 0.00 0.13 0.00 0.00 0.19 0.00 0.00 0.13 0.00 0.00 -0.13 0.00 0.00 -0.15 0.00 0.00 0.33 0.00 0.00 -0.31 0.00 0.00 -0.30 0.00 0.00 -0.21 0.00 0.00 -0.21 0.00 0.00 -0.18 0.00 0.00 -0.21 0.00 0.00 0.00 0.00 0.00 -0.13 0.00 0.00 0.43 0.00 0.00 0.47 0.16 -0.05 0.00 -0.26 0.25 0.00 0.06 0.10 0.00 0.09 -0.15 0.00 -0.09 -0.03 0.00 -0.16 -0.36 0.00 0.03 0.04 0.00 0.11 0.00 0.00 0.04 0.02 0.00 0.08 0.00 0.00 0.04 0.01 0.00 0.07 -0.03 0.00 -0.05 -0.16 0.00 0.09 -0.02 0.00 -0.06 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