Gaussian 09 GINC-KIMIK2031 CBGUSER 000027942 EM64L-G09RevD.01 29-Apr-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 195.53949999999992 0 1 AuxInfo=1/0/N:10,12,9,7,11,8,13,1,6,5,2,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:18ClO1O1O1NNC3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;;;s5;s7s8;s7;s1s8;s10s11;s2s6s7;s9;s10;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19335.inp" -scrdir="/scratch/" chk=000027942.chk nprocshared=4 mem=7GB #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 000027942 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 3 0 0 0 2 2 0 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 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 3 4 5 6 6 6 7 7 7 8 8 9 10 10 11 12 11 13 5 5 8 13 17 18 9 10 13 9 11 14 12 15 12 16 1.7286 1.2436 1.2531 1.253 1.4236 1.3918 1.0117 1.0153 1.395 1.3948 1.4544 1.395 1.3949 1.0875 1.3948 1.0833 1.395 1.0873 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 13 13 17 9 9 10 5 5 9 7 7 8 7 7 12 1 1 8 10 10 11 2 2 6 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 4 8 8 17 18 18 10 13 13 9 11 11 8 14 14 12 15 15 8 12 12 11 16 16 6 7 7 122.3256 118.8354 118.839 126.0304 119.242 114.7275 120.0056 120.029 119.9654 118.3571 121.6474 119.9955 119.9983 118.997 121.0047 119.9953 124.0066 115.998 121.7905 118.2149 119.9946 120.0106 119.1208 120.8685 120.8597 121.4065 117.7276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 17 17 18 18 10 10 13 13 9 9 13 13 9 9 10 10 5 5 11 11 5 5 9 9 7 7 15 15 1 1 8 8 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 8 8 8 8 13 13 13 13 9 9 9 9 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 9 11 9 11 2 7 2 7 8 14 8 14 12 15 12 15 2 6 2 6 7 14 7 14 1 12 1 12 11 16 11 16 10 16 10 16 -0.0002 179.9921 179.9781 -0.0296 179.7131 0.6024 -0.4325 -179.5432 0.0047 -179.9874 -179.9967 0.0111 0.0047 -179.9708 -179.9938 0.0307 0.8982 -179.9962 -179.1033 0.0023 179.9877 -0.0203 -0.0047 179.9873 0.0021 -179.9969 179.9942 -0.0047 -0.0142 -179.9924 179.9632 -0.0149 -179.9848 -0.0071 0.0142 179.992 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91 108 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 18 18 18 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= 4278 NPrTT= 22023 LenC2= 3893 LenP2D= 13513. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 4.36D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 91 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01366 0.01380 0.01797 0.01801 0.01902 0.01921 0.02150 0.02153 0.02155 0.02156 0.02156 0.02156 0.02157 0.04754 0.09707 0.13615 0.15848 0.16000 0.16006 0.16035 0.19442 0.23353 0.24203 0.24681 0.24995 0.25002 0.25041 0.25500 0.28271 0.32558 0.35051 0.35174 0.35597 0.37918 0.38884 0.41121 0.43713 0.44284 0.45120 0.45982 0.46369 0.46527 0.46869 0.47850 0.57264 0.74527 0.81981 0.85182 RFO step: Lambda=-1.95059971D-07. 1 2 0.00030878 0.00000007 0.00000128 0.00000128 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 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 3.40848 2.39554 2.43958 2.42931 2.82842 2.61499 1.92133 1.92678 2.66382 2.68069 2.85987 2.66713 2.68601 2.06761 2.65805 2.06969 2.67051 2.06663 2.16254 2.04320 2.07744 2.16576 2.04571 2.07171 2.06976 2.03390 2.17952 2.02490 2.16686 2.09143 2.11740 2.08042 2.08537 2.10278 2.12649 2.05391 2.19030 2.01748 2.07541 2.10960 2.10192 2.07167 2.11907 2.11370 2.05042 -0.00004 3.14147 3.14143 -0.00025 -3.13750 0.00378 0.00063 -3.14129 -0.00062 3.14072 -3.14148 -0.00014 0.00045 -3.13983 3.14124 0.00097 0.00802 -3.13326 -3.13280 0.00911 -3.14137 0.00048 0.00030 -3.14104 0.00005 -3.14131 3.14156 0.00020 0.00004 -3.14132 3.14037 -0.00100 3.14144 -0.00038 -0.00036 3.14101 0.00001 -0.00005 -0.00012 -0.00022 0.00013 0.00002 0.00003 0.00000 -0.00003 0.00000 -0.00003 0.00003 0.00000 0.00002 0.00003 0.00001 0.00003 -0.00001 0.00011 -0.00006 -0.00005 0.00005 0.00000 -0.00005 0.00003 0.00001 -0.00003 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00003 -0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00004 -0.00006 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00003 -0.00005 -0.00012 0.00018 0.00011 0.00002 -0.00003 0.00002 0.00002 0.00007 0.00021 0.00006 -0.00006 0.00008 -0.00001 0.00008 -0.00003 0.00010 0.00003 -0.00012 0.00005 0.00011 -0.00016 0.00000 0.00004 -0.00004 0.00008 0.00001 -0.00009 0.00002 -0.00011 0.00009 0.00005 0.00005 -0.00010 -0.00002 -0.00005 0.00008 -0.00006 -0.00004 0.00010 -0.00004 0.00001 0.00005 -0.00004 -0.00005 0.00005 0.00005 -0.00001 0.00004 -0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00010 0.00005 0.00010 0.00005 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00009 -0.00005 -0.00015 -0.00024 0.00032 -0.00005 0.00005 0.00003 -0.00009 -0.00003 -0.00010 -0.00010 -0.00010 0.00009 0.00000 0.00004 0.00000 -0.00001 0.00030 -0.00023 -0.00007 0.00020 -0.00003 -0.00017 0.00010 -0.00003 -0.00007 -0.00014 0.00012 0.00003 -0.00005 0.00000 0.00005 -0.00008 0.00013 -0.00005 -0.00009 0.00006 0.00003 -0.00002 -0.00006 0.00008 0.00012 0.00015 -0.00026 0.00002 0.00002 0.00003 0.00002 0.00014 0.00020 0.00000 0.00005 -0.00005 -0.00005 0.00001 0.00000 0.00004 0.00009 -0.00002 0.00003 0.00042 0.00036 0.00048 0.00042 0.00002 0.00002 0.00002 0.00003 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00006 -0.00005 -0.00002 -0.00002 -0.00002 -0.00003 0.00012 -0.00009 -0.00020 -0.00036 0.00050 0.00006 0.00007 0.00000 -0.00007 -0.00001 -0.00002 0.00011 -0.00003 0.00003 0.00009 0.00002 0.00009 -0.00003 0.00040 -0.00021 -0.00019 0.00025 0.00008 -0.00033 0.00011 0.00000 -0.00011 -0.00006 0.00012 -0.00006 -0.00003 -0.00011 0.00015 -0.00004 0.00019 -0.00015 -0.00011 0.00000 0.00011 -0.00009 -0.00009 0.00018 0.00007 0.00015 -0.00022 -0.00002 -0.00003 0.00008 0.00007 0.00014 0.00024 -0.00002 0.00008 -0.00004 -0.00005 0.00001 0.00000 0.00004 0.00010 -0.00002 0.00004 0.00052 0.00041 0.00057 0.00047 0.00001 0.00002 0.00002 0.00003 0.00002 0.00002 0.00001 0.00002 0.00000 0.00001 -0.00006 -0.00005 -0.00002 -0.00003 -0.00002 -0.00003 3.40860 2.39545 2.43938 2.42895 2.82891 2.61505 1.92139 1.92678 2.66375 2.68068 2.85984 2.66724 2.68597 2.06764 2.65814 2.06971 2.67059 2.06660 2.16295 2.04299 2.07725 2.16601 2.04579 2.07138 2.06987 2.03391 2.17941 2.02484 2.16698 2.09136 2.11736 2.08030 2.08552 2.10275 2.12668 2.05376 2.19019 2.01748 2.07552 2.10951 2.10182 2.07185 2.11914 2.11385 2.05020 -0.00007 3.14144 3.14150 -0.00018 -3.13736 0.00402 0.00060 -3.14121 -0.00066 3.14067 -3.14147 -0.00014 0.00048 -3.13973 3.14122 0.00101 0.00853 -3.13285 -3.13222 0.00958 -3.14136 0.00050 0.00032 -3.14101 0.00007 -3.14129 3.14157 0.00021 0.00004 -3.14132 3.14030 -0.00105 3.14142 -0.00041 -0.00039 3.14097 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000218 0.000039 0.001533 0.000309 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.657855e-07 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 3 4 5 6 6 6 7 7 7 8 8 9 10 10 11 12 11 13 5 5 8 13 17 18 9 10 13 9 11 14 12 15 12 16 1.8037 1.2677 1.291 1.2855 1.4967 1.3838 1.0167 1.0196 1.4096 1.4186 1.5134 1.4114 1.4214 1.0941 1.4066 1.0952 1.4132 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-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 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 3 3 4 13 13 17 9 9 10 5 5 9 7 7 8 7 7 12 1 1 8 10 10 11 2 2 6 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 4 8 8 17 18 18 10 13 13 9 11 11 8 14 14 12 15 15 8 12 12 11 16 16 6 7 7 123.9046 117.0667 119.0287 124.0887 117.2107 118.7003 118.5884 116.5341 124.8775 116.0182 124.1519 119.8299 121.3179 119.1991 119.4831 120.4807 121.8389 117.6804 125.495 115.5928 118.9122 120.8711 120.4309 118.698 121.4136 121.1059 117.4805 -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 = -0.0001 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 D30 D31 D32 D33 D34 D35 3 3 4 4 17 17 18 18 10 10 13 13 9 9 13 13 9 9 10 10 5 5 11 11 5 5 9 9 7 7 15 15 1 1 8 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 8 8 8 8 13 13 13 13 9 9 9 9 10 10 10 10 13 13 13 13 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 9 11 9 11 2 7 2 7 8 14 8 14 12 15 12 15 2 6 2 6 7 14 7 14 1 12 1 12 11 16 11 16 10 16 10 -0.0025 179.9928 179.9905 -0.0142 -179.7654 0.2163 0.0359 -179.9824 -0.0355 179.95 -179.9937 -0.0082 0.0256 -179.8987 179.98 0.0557 0.4592 -179.5225 -179.496 0.5222 -179.9872 0.0274 0.0172 -179.9682 0.0029 -179.9839 179.9981 0.0112 0.0024 -179.9846 179.9298 -0.0572 179.991 -0.0218 -0.0209 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.53949999999992 AuxInfo=1/0/N:10,12,9,7,11,8,13,1,6,5,2,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:18ClO1O1O1NNC3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;;;s5;s7s8;s7;s1s8;s10s11;s2s6s7;s9;s10;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.713706 0.000000 4.315833 4.858068 0.000000 2.573771 6.285125 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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 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 17 H 1S 2S 18 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 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 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|17 H 1S|2S|18 H 1S|2S 0.74385 1.22399 0.97510 1.00871 1.10110 0.91505 1.78617 1.80088 1.80105 0.22799 0.22697 0.22747 0.72034 0.90598 0.90141 0.56773 0.83494 0.92946 1.13248 0.85922 0.97150 0.85423 1.31942 1.05344 1.02001 0.45415 0.21354 0.37059 1.13268 0.85887 0.98647 0.92108 1.36434 0.91266 1.04277 0.42770 0.18119 0.35880 1.13270 0.85883 0.98771 0.92414 0.95894 1.32848 1.03018 0.20826 0.38719 0.36173 1.15951 0.83051 0.89573 0.58620 0.99835 0.98913 0.98935 0.12319 0.10996 0.30549 1.15911 0.83130 0.82407 0.73264 0.97797 0.98203 1.18657 0.22784 0.17966 0.54881 1.17427 0.81388 0.76158 0.39328 0.92734 0.92875 0.79652 -0.10100 -0.33655 0.22679 1.17422 0.81389 0.76537 0.26214 0.87940 0.88837 0.87015 -0.16082 -0.26321 0.20979 1.17434 0.81390 0.75606 0.60290 0.91057 0.99906 0.72002 0.15127 0.21433 0.17499 1.17436 0.81396 0.75698 0.54745 0.94280 0.94184 0.74320 0.14715 0.04348 0.22982 1.17436 0.81388 0.75016 0.67625 0.85142 0.93480 0.81415 0.03679 0.09608 0.24310 1.17434 0.81403 0.75361 0.51242 0.90991 0.95438 0.77173 -0.02832 0.14323 0.21597 1.17448 0.81400 0.79465 0.18236 0.90431 0.86710 0.74835 0.12289 0.07020 0.16164 0.50008 0.15849 0.52311 0.26355 0.51299 0.21881 0.49932 0.18389 0.48919 0.16670 4.6692 -6.6208 -0.0270 8.1017 -81.1582 -83.2894 -80.9705 -8.3097 -0.0835 -0.0276 0.6478 -1.4834 0.8355 -8.3097 -0.0835 -0.0276 151.1088 -1.2873 -0.0440 23.1323 -44.2425 -0.2124 6.9061 20.0019 -0.1009 -0.0729 -2293.9614 -1005.7021 -79.4340 -181.1100 -0.1327 -113.0223 0.0263 0.3278 0.1331 -638.4844 -451.9198 -185.9981 -0.0651 -0.3379 -30.5448 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.53949999999992 AuxInfo=1/0/N:10,12,9,7,11,8,13,1,6,5,2,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:18ClO1O1O1NNC3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;;;s5;s7s8;s7;s1s8;s10s11;s2s6s7;s9;s10;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.875048 0.000000 4.606479 4.706472 0.000000 2.878967 6.301891 2.273914 0.000000 3.316879 5.037996 1.290969 1.285537 0.000000 6.943448 2.313107 6.296365 7.313339 6.195780 0.000000 4.650603 2.424770 4.114419 4.850778 3.787148 2.477481 0.000000 2.872412 4.214714 2.380179 2.400032 1.496734 4.932962 2.459132 0.000000 4.159938 2.803534 2.705882 3.637202 2.466885 3.732509 1.409631 1.411387 0.000000 4.064891 3.733049 4.985082 5.114236 4.316061 2.963799 1.418560 2.822330 2.431684 0.000000 1.803689 5.087908 3.703520 2.918948 2.578592 5.198011 2.851267 1.421375 2.451143 2.452625 0.000000 2.729923 4.877093 4.819187 4.326430 3.847211 4.368920 2.452553 2.441228 2.806688 1.406580 1.413172 0.000000 6.163111 1.267665 4.941993 6.122030 4.943343 1.383793 1.513376 3.807978 2.486641 2.599581 4.361981 3.873676 0.000000 5.040315 2.434631 2.320057 3.917313 2.635837 4.025204 2.165413 2.170066 1.094132 3.423309 3.440285 3.900818 2.649663 0.000000 4.873454 4.132888 6.058008 6.185592 5.411186 2.699923 2.202508 3.916844 3.440143 1.095230 3.425911 2.146921 2.878575 4.350458 0.000000 2.798229 5.856636 5.800405 5.005675 4.734744 5.042660 3.445574 3.427635 3.900276 2.175480 2.162705 1.093615 4.769986 4.994401 2.469419 0.000000 6.721798 3.245950 6.768222 7.494887 6.480540 1.016722 2.698820 5.096477 4.089344 2.657756 5.077989 4.025188 2.127371 4.605061 2.046812 4.509243 0.000000 7.943675 2.516844 6.966402 8.168689 7.002477 1.019606 3.399103 5.821431 4.540885 3.983137 6.183197 5.387722 2.060294 4.650308 3.673922 6.053986 1.751851 0.000000 1.1813584 0.4477543 0.3246923 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= 144 144 144 144 144 MxSgAt= 18 MxSgA2= 18. 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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 18 18 18 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= 4278 NPrTT= 22023 LenC2= 3873 LenP2D= 13354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.14D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 143 143 143 143 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1063.68196264552 -1062.94934625848 0.732616387040 -1061.94402813703 1.005318121451 -1063.82564555938 -1.881617422347 -1063.92895286695 -0.103307307575 -1063.91414107303 0.014811793920 -1064.02223929036 -0.108098217329 -1064.06467440322 -0.042435112861 -1064.06542141808 -0.000747014854 -1064.06594099869 -0.000519580613 -1064.06596024563 -0.000019246942 -1064.06596385790 -0.000003612265 -1064.06596635691 -0.000002499011 -1064.06596859723 -0.000002240320 -1064.06607055672 -0.000101959493 -1064.06607050482 0.000000051900 -1064.06607043423 0.000000070589 -1064.06607052454 -0.000000090307 -1064.06607083420 -0.000000309662 -1064.06607084732 -0.000000013116 -1064.06607084785 -0.000000000531 -1064.06607084792 -0.000000000067 -1064.06607084794 -0.000000000029 -1064.06607085 23 1.061172194891e+03 -4.218219717823e+03 1.237175895489e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.83700481e+00 -2.60481848e+00 -1.06180906e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 17 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 -0.026331299 -0.035690259 0.000068733 0.007674399 0.035567206 -0.000403071 0.017676571 0.050461845 -0.000054156 -0.046328724 -0.007673651 0.000045162 -0.003517926 0.004163280 -0.000049551 0.004217048 -0.001930301 -0.000472700 -0.004342385 -0.010394519 -0.000684498 0.022004608 -0.006230612 0.000042066 0.006276191 0.007828021 -0.000052727 -0.013027503 -0.015159040 -0.000042843 0.006075109 -0.003758125 -0.000016267 0.005898831 -0.008575657 0.000071950 0.025613674 -0.011176974 0.001635611 -0.000565531 0.004150907 0.000028006 0.006361497 -0.002031415 0.000009505 -0.004350415 -0.003670441 0.000011903 -0.004445735 -0.003611391 -0.000170871 0.001111592 0.007731126 0.000033749 0.050461845 0.014069121 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1064.08690025574 -1064.08696187845 -0.000061622715 -1064.08695559191 0.000006286543 -1064.08696236928 -0.000006777373 -1064.08696316105 -0.000000791771 -1064.08696348564 -0.000000324586 -1064.08696351966 -0.000000034020 -1064.08696352324 -0.000000003582 -1064.08696352343 -0.000000000189 -1064.08696352345 -0.000000000025 -1064.08696352342 0.000000000030 -1064.08696352 11 1.060159437696e+03 -4.172788857893e+03 1.215167356935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531825. IVT= 86074 IEndB= 86074 NGot= 939524096 MDV= 878646172 LenX= 878646172 LenY= 878623827 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= 11026 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 -100.735430 -18.811017 -18.808767 -18.755994 -14.223926 -14.047837 -10.033581 -10.017612 -10.003882 -9.967000 -9.964797 -9.961710 -9.955256 -9.214245 -7.040675 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1.743021 1.495193 2.408024 2.490654 1.808011 1.592425 2.291298 2.825848 2.113648 1.562741 2.737594 2.057332 2.646945 2.541761 2.781880 2.049670 2.912431 2.846161 2.557294 2.113854 2.560601 2.745561 2.364300 3.005864 2.801553 2.618633 2.318448 2.484269 2.659824 2.878183 2.254379 2.644066 2.742134 2.807675 3.055436 2.981763 2.995385 2.839239 2.898842 2.932829 3.000222 3.012103 3.297905 3.041362 2.841261 3.350200 3.819355 3.126105 4.864484 5.120508 5.364077 16.516039 16.579037 16.506465 34.878411 57.412388 57.407634 57.405040 57.403418 57.392866 57.398359 57.384018 80.066768 80.073893 105.851607 105.844471 105.838778 561.969798 1.060159437696D+03 PT793.700S 2017-04-29T23:51:49.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O O N N C C C C C C C H H H H H 0.101795 -0.248577 -0.186561 -0.178155 0.012570 -0.650015 0.415139 0.560706 -0.517443 -0.341053 -0.390971 -0.221316 0.160006 0.341433 0.213345 0.268197 0.316786 0.344114 0.00000 -14.04784 -10.03358 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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 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 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|17 H 1S|2S|18 H 1S|2S 0.74386 1.22398 0.97517 1.00935 1.10111 0.91591 1.78607 1.79906 1.80176 0.22835 0.22722 0.22761 0.71400 0.88114 0.90808 0.61314 0.83937 0.94821 1.13253 0.85918 0.97453 0.86126 1.31521 1.03130 1.02620 0.46245 0.21614 0.37996 1.13277 0.85880 0.99293 0.93133 1.33205 0.91176 1.03968 0.42164 0.20246 0.36791 1.13279 0.85877 0.99483 0.93065 0.91797 1.33614 1.02579 0.20034 0.41615 0.36318 1.15967 0.83047 0.89472 0.64461 0.97100 0.96946 0.96702 0.11404 0.12024 0.31119 1.15912 0.83129 0.82437 0.73416 0.97706 0.98335 1.18253 0.21955 0.18483 0.54003 1.17436 0.81393 0.75684 0.45305 0.90727 0.91501 0.78446 -0.08532 -0.30443 0.23144 1.17436 0.81392 0.76158 0.36320 0.86331 0.85689 0.85541 -0.15775 -0.25659 0.21843 1.17438 0.81390 0.75615 0.62182 0.90092 0.99673 0.71473 0.12691 0.20128 0.18565 1.17440 0.81401 0.75531 0.56026 0.93243 0.92954 0.74396 0.14480 0.04470 0.23282 1.17448 0.81393 0.74528 0.71084 0.81703 0.91289 0.80594 0.03830 0.04425 0.24156 1.17438 0.81406 0.75529 0.52090 0.89982 0.94801 0.76917 -0.04872 0.14317 0.22291 1.17454 0.81405 0.79255 0.21993 0.88580 0.86130 0.73733 0.12339 0.05802 0.16699 0.49579 0.16603 0.51674 0.26833 0.50948 0.22279 0.49490 0.18385 0.48560 0.16621 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O O N N C C C C C C C H H H H H 0.056608 -0.258781 -0.191329 -0.176615 0.017583 -0.636288 0.353388 0.507236 -0.492464 -0.332230 -0.304502 -0.198976 0.166104 0.338176 0.214921 0.267729 0.321246 0.348195 0.00000 1.99008360e+00 -2.62412553e+00 -1.03614848e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0583 -6.6699 -0.0263 8.3710 -78.9497 -83.8325 -81.7219 -8.0923 -0.1383 -0.0128 2.5517 -2.3311 -0.2205 -8.0923 -0.1383 -0.0128 165.9879 -1.4300 -0.0193 22.5469 -39.7877 -0.4307 8.3785 21.4082 -0.0721 -0.0312 -2315.1147 -1106.6563 -80.8340 -186.4795 -2.6771 -133.8140 -0.1097 -0.4831 0.0180 -664.2643 -466.6363 -203.8808 0.2231 -0.6662 -39.0715 0 -1064.0869635 5.213E-9 7.493E-5 1.8971196,-1.7331522,-0.1639673,-6.0163934,-0.1028281,-0.0095519 C01 [X(C7H5Cl1N2O3)] 1.9900836 -2.6241255 -0.0103615 @ -0.000016316 0.000011396 0.000000048 0.000007053 -0.000049301 0.000009749 0.000036985 -0.000132318 0.000003653 0.000229796 0.000005214 0.000004498 -0.000347193 0.000239082 -0.000013833 -0.000076245 0.000007805 0.000004301 -0.000024888 0.000015784 0.000001607 0.000037943 -0.000112707 0.000002550 0.000034658 -0.000014910 -0.000002452 0.000076679 0.000030752 0.000003778 0.000018072 0.000018094 0.000001033 -0.000036342 -0.000044137 0.000000123 -0.000029701 0.000097800 -0.000016986 0.000022401 0.000016771 0.000000303 -0.000011722 -0.000025197 0.000003376 0.000016625 0.000005640 0.000000714 0.000045827 -0.000040708 -0.000002901 0.000016370 -0.000029058 0.000000438 195.53949999999992 AuxInfo=1/0/N:10,12,9,7,11,8,13,1,6,5,2,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:18ClO1O1O1NNC3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;;;s5;s7s8;s7;s1s8;s10s11;s2s6s7;s9;s10;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2132 CBGUSER 000027942 EM64L-G09RevD.01 29-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 48 C1[X(C7H5ClN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 195.53949999999992 0 1 AuxInfo=1/0/N:10,12,9,7,11,8,13,1,6,5,2,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:18ClO1O1O1NNC3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;;;s5;s7s8;s7;s1s8;s10s11;s2s6s7;s9;s10;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2263.inp" -scrdir="/scratch/" chk=000027942-Freq.chk nprocshared=8 mem=31GB #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 000027942 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 35 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 1.0078250 1.0078250 3 0 0 0 2 2 0 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 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| 0.000295 0.000076 0.027714 0.005760 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.255989e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 833.3751085903 148 344 148 51 51 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 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.53949999999992 AuxInfo=1/0/N:10,12,9,7,11,8,13,1,6,5,2,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:18ClO1O1O1NNC3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;;;s5;s7s8;s7;s1s8;s10s11;s2s6s7;s9;s10;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 0.000000 6.875049 0.000000 4.606479 4.706472 0.000000 2.878968 6.301890 2.273913 0.000000 3.316880 5.037995 1.290969 1.285537 0.000000 6.943449 2.313108 6.296365 7.313339 6.195779 0.000000 4.650604 2.424770 4.114419 4.850778 3.787147 2.477481 0.000000 2.872413 4.214713 2.380179 2.400032 1.496733 4.932962 2.459132 0.000000 4.159938 2.803534 2.705882 3.637201 2.466885 3.732509 1.409631 1.411386 0.000000 4.064892 3.733048 4.985082 5.114236 4.316061 2.963798 1.418559 2.822330 2.431683 0.000000 1.803689 5.087908 3.703519 2.918948 2.578592 5.198012 2.851267 1.421375 2.451142 2.452626 0.000000 2.729923 4.877093 4.819186 4.326430 3.847210 4.368920 2.452553 2.441228 2.806687 1.406580 1.413172 0.000000 6.163112 1.267665 4.941994 6.122030 4.943342 1.383793 1.513376 3.807978 2.486642 2.599581 4.361981 3.873676 0.000000 5.040316 2.434630 2.320057 3.917313 2.635837 4.025204 2.165413 2.170066 1.094133 3.423309 3.440285 3.900819 2.649663 0.000000 4.873455 4.132888 6.058008 6.185592 5.411186 2.699923 2.202508 3.916844 3.440143 1.095230 3.425912 2.146921 2.878575 4.350458 0.000000 2.798229 5.856636 5.800405 5.005675 4.734744 5.042660 3.445574 3.427635 3.900275 2.175480 2.162705 1.093615 4.769986 4.994402 2.469420 0.000000 6.721798 3.245950 6.768223 7.494887 6.480540 1.016722 2.698820 5.096477 4.089344 2.657756 5.077989 4.025188 2.127371 4.605061 2.046812 4.509243 0.000000 7.943676 2.516844 6.966402 8.168689 7.002477 1.019607 3.399104 5.821432 4.540886 3.983137 6.183198 5.387722 2.060294 4.650308 3.673922 6.053987 1.751852 0.000000 C7H5ClN2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 195.53949999999992 AuxInfo=1/0/N:10,12,9,7,11,8,13,1,6,5,2,3,4/E:(12,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,11.1,12.1,13.1/rA:18ClO1O1O1NNC3C3C3C3C3C3C3HHHHH/rB:;;;s3s4;;;s5;s7s8;s7;s1s8;s10s11;s2s6s7;s9;s10;s12;s6;s6;/rC:;;;;;;;;;;;;;;;;;; 1.1813584 0.4477543 0.3246923 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= 4278 NPrTT= 22023 LenC2= 3873 LenP2D= 13354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.14D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 143 143 143 143 143 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 0 1 -1063.68673840563 -1062.86481464840 0.821923757235 -1061.79410595046 1.070708697944 -1063.75546880457 -1.961362854111 -1063.75824902376 -0.002780219190 -1064.01227980235 -0.254030778599 -1064.05588420123 -0.043604398873 -1064.08117939495 -0.025295193725 -1064.08621411086 -0.005034715909 -1064.08689565552 -0.000681544659 -1064.08694895387 -0.000053298350 -1064.08696655840 -0.000017604527 -1064.08697196744 -0.000005409046 -1064.08697341907 -0.000001451624 -1064.08697133256 0.000002086508 -1064.08697093500 0.000000397565 -1064.08697121045 -0.000000275458 -1064.08697102321 0.000000187240 -1064.08697155923 -0.000000536015 -1064.08697158823 -0.000000029001 -1064.08697158896 -0.000000000730 -1064.08697158904 -0.000000000083 -1064.08697158904 0.000000000001 -1064.08697158904 -0.000000000001 -1064.08697159 24 1.060159562385e+03 -4.172789490484e+03 1.215167847920e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532361. IVT= 86610 IEndB= 86610 NGot= 4160749568 MDV= 4099871108 LenX= 4099871108 LenY= 4099848763 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= 11026 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= 18. Will process 19 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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= 4160749236 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62451371. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 8.68D-15 1.75D-09 XBig12= 4.73D+02 1.23D+01. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 8.68D-15 1.75D-09 XBig12= 6.42D+02 8.71D+00. 54 vectors produced by pass 2 Test12= 8.68D-15 1.75D-09 XBig12= 2.07D+00 3.20D-01. 54 vectors produced by pass 3 Test12= 8.68D-15 1.75D-09 XBig12= 4.51D-03 8.76D-03. 52 vectors produced by pass 4 Test12= 8.68D-15 1.75D-09 XBig12= 1.32D-06 1.33D-04. 15 vectors produced by pass 5 Test12= 8.68D-15 1.75D-09 XBig12= 1.34D-10 1.55D-06. 2 vectors produced by pass 6 Test12= 8.68D-15 1.75D-09 XBig12= 4.86D-14 3.97D-08. 1 vectors produced by pass 7 Test12= 8.68D-15 1.75D-09 XBig12= 1.55D-16 1.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 286 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 170.385 -2.690 128.298 -0.026 -0.055 41.740 362.990 -42.770 317.010 -0.001 -0.259 59.678 (Enter /mnt/data/applications/G09/g09/l716.exe) PT460.200S 2017-04-29T23:52:56.000+02:00 -100.73540 -18.81102 -18.80877 -18.75599 -14.22392 -14.04784 -10.03357 -10.01760 -10.00388 -9.96700 -9.96479 -9.96171 -9.95526 -9.21422 -7.04065 -7.02657 -7.02484 -1.12211 -0.97035 -0.96586 -0.85832 -0.85221 -0.80355 -0.76448 -0.72138 -0.66390 -0.61746 -0.58697 -0.55429 -0.53067 -0.49999 -0.48101 -0.48074 -0.47237 -0.44931 -0.43518 -0.42756 -0.40450 -0.38777 -0.38083 -0.37651 -0.35420 -0.32124 -0.30165 -0.28500 -0.27584 -0.26340 -0.26022 -0.25190 -0.24161 -0.22888 -0.14950 -0.10811 -0.07533 -0.05056 -0.01499 0.02160 0.05247 0.07241 0.07398 0.09840 0.12299 0.13138 0.14323 0.15140 0.18586 0.18967 0.19614 0.21488 0.22667 0.22958 0.25133 0.26874 0.27531 0.29082 0.29296 0.30353 0.32311 0.34597 0.34702 0.35161 0.35567 0.36737 0.37183 0.38644 0.40212 0.40417 0.42863 0.45278 0.46949 0.48369 0.48473 0.50687 0.51505 0.52673 0.53758 0.56957 0.57995 0.61273 0.62385 0.63493 0.65588 0.67523 0.68429 0.69564 0.72554 0.72718 0.76582 0.76816 0.78298 0.81625 0.83688 0.86781 0.88431 0.90776 0.95008 0.96601 0.99387 1.01804 1.02778 1.08047 1.10148 1.13428 1.20376 1.27733 1.31707 1.35413 1.40645 1.54810 1.67357 1.73903 5.84762 5.88100 5.90769 8.81721 22.19881 22.46533 22.51786 22.54966 22.61883 22.65756 22.73463 31.32729 31.43060 41.44145 41.53613 41.54684 217.72235 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl O O O N N C C C C C C C H H H H H 0.056698 -0.258814 -0.191331 -0.176599 0.017583 -0.636304 0.353515 0.507104 -0.492676 -0.332253 -0.304401 -0.198943 0.166093 0.338231 0.214926 0.267725 0.321252 0.348194 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 N C C C C C C C 0.056698 -0.258814 -0.191331 -0.176599 0.017583 0.033142 0.353515 0.507104 -0.154445 -0.117327 -0.304401 0.068782 0.166093 0.00000 -1.63251122e+00 -2.86027737e+00 1.14459391e-02 1.70385036e+02 -2.69034616e+00 1.28297545e+02 -2.60945497e-02 -5.51004252e-02 4.17403175e+01 -41.7264 -25.6542 -0.0032 -0.0020 -0.0015 2.5792 5.6735 8.8628 74.5963 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 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|A|A|A -41.7126 -25.6274 74.5815 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