Gaussian 09 GINC-KIMIK2123 CBGUSER 000083647 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 185.56609999999995 0 1 AuxInfo=1/0/N:13,9,10,8,11,6,4,7,5,12,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:21ClON2C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3s4;s4;s2s6;s5;s4;s7s8;s9;s1s3s11;s2;s6;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8506.inp" -scrdir="/scratch/" chk=000083647.chk nprocshared=8 mem=31GB #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 000083647 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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 R19 R20 R21 R22 1 2 2 3 3 4 4 4 5 6 6 7 8 8 9 9 10 11 11 13 13 13 12 7 13 5 12 5 6 9 8 7 14 10 10 15 11 16 17 12 18 19 20 21 1.716 1.3599 1.4273 1.3465 1.3528 1.4107 1.4052 1.4013 1.3921 1.392 1.0883 1.3893 1.3972 1.0885 1.3875 1.0877 1.0847 1.3802 1.0846 1.0948 1.0954 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 7 5 5 5 6 3 3 4 4 4 7 2 2 6 5 5 10 4 4 11 7 7 8 9 9 12 1 1 3 2 2 2 19 19 20 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 12 6 9 9 4 8 8 7 14 14 6 10 10 10 15 15 11 16 16 8 17 17 12 18 18 3 11 11 19 20 21 20 21 21 117.114 118.2221 120.3315 118.087 121.5815 121.8422 120.0932 118.0646 120.3973 120.2784 119.3244 120.2112 120.2151 119.5737 121.6135 119.7307 118.6558 120.2036 120.7148 119.0816 120.0195 123.8646 116.1158 117.535 120.447 122.018 114.7418 121.148 124.1101 107.1759 111.5281 111.5244 107.0073 107.0128 112.2461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 13 13 7 7 7 12 12 5 5 6 6 9 9 5 5 9 9 5 5 6 6 3 3 4 4 4 4 14 14 2 2 6 6 5 5 15 15 4 4 16 16 9 9 18 18 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 7 7 13 13 13 5 5 12 12 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 6 10 19 20 21 4 8 1 11 3 8 3 8 7 14 7 14 11 16 11 16 10 15 10 15 2 10 2 10 8 17 8 17 7 17 7 17 12 18 12 18 1 3 1 3 -179.928 0.0036 179.9868 63.1766 -63.1985 0.0048 179.9953 179.9332 -0.0003 179.9954 0.0047 -0.0092 -179.9999 -0.0048 179.9864 180.0 -0.0088 0.0091 -179.9992 -179.9956 -0.0039 -179.9956 0.0142 -0.0048 -179.9949 179.9368 0.0048 -0.0545 -179.9866 -179.9368 0.0597 -0.0047 179.9917 0.0048 -179.9919 179.9951 -0.0016 -0.0048 -179.9897 -179.9967 0.0185 -179.9291 0.0003 0.0555 179.9849 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 112 126 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 21 21 21 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= 4851 NPrTT= 24606 LenC2= 4412 LenP2D= 15301. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 3.98D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 112 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01330 0.02039 0.02048 0.02101 0.02122 0.02149 0.02156 0.02166 0.02182 0.02196 0.02216 0.02223 0.02251 0.02297 0.02338 0.02343 0.10143 0.10701 0.12902 0.16000 0.16000 0.16000 0.16000 0.16031 0.16140 0.16294 0.18759 0.22391 0.22930 0.23606 0.24696 0.24776 0.25064 0.25389 0.27499 0.32574 0.34206 0.34244 0.34328 0.34985 0.35026 0.35104 0.35451 0.35808 0.39450 0.41650 0.41983 0.43618 0.44983 0.45818 0.46838 0.47161 0.47418 0.48605 0.50968 0.54793 0.57226 RFO step: Lambda=-3.38669298D-05 EMin= 1.33005069D-02 1 2 3 0.00221043 0.00000513 0.00000000 0.00000339 0.00000131 0.00000131 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 3.45834 2.64656 2.76964 2.62623 2.49569 2.74755 2.68936 2.71824 2.69955 2.65092 2.06929 2.71510 2.63866 2.06750 2.63372 2.07054 2.06827 2.70829 2.06534 2.07811 2.09333 2.09334 2.06298 2.05525 2.08685 2.04267 2.15367 2.13149 2.07586 2.07583 2.09775 2.10848 2.07695 2.02084 2.15942 2.10293 2.10801 2.05695 2.11823 2.09547 2.09186 2.09585 2.09500 2.09992 2.08826 2.05277 2.12976 2.10065 2.05282 2.04163 2.18873 1.83285 1.94534 1.94531 1.91380 1.91380 1.91125 -3.14135 0.00015 3.14145 1.07048 -1.07078 -0.00002 3.14154 3.14142 0.00007 3.14158 0.00002 -0.00001 -3.14157 -0.00001 3.14157 3.14158 -0.00003 -0.00001 -3.14159 3.14159 0.00001 -3.14159 0.00001 -0.00003 3.14157 3.14151 0.00000 -0.00007 -3.14157 -3.14151 0.00010 -0.00001 -3.14159 0.00003 -3.14158 -3.14158 0.00000 0.00005 -3.14155 -3.14155 0.00003 -3.14144 -0.00009 0.00016 3.14151 0.00177 -0.00003 0.00016 0.00052 -0.00080 -0.00180 -0.00040 -0.00022 -0.00157 -0.00009 -0.00007 -0.00135 0.00053 -0.00010 -0.00013 -0.00008 -0.00037 -0.00064 -0.00043 -0.00013 -0.00038 -0.00038 -0.00001 0.00029 -0.00004 0.00060 -0.00056 -0.00069 0.00026 0.00043 -0.00004 0.00010 -0.00006 -0.00004 0.00014 -0.00010 -0.00005 0.00000 0.00005 0.00008 -0.00029 0.00021 -0.00021 0.00043 -0.00022 -0.00059 0.00047 0.00011 0.00014 -0.00046 0.00031 -0.00025 -0.00015 -0.00014 0.00000 0.00000 0.00051 0.00000 0.00000 0.00000 0.00022 -0.00022 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00730 0.00197 0.00328 0.00105 -0.00450 -0.00256 -0.00136 0.00058 -0.00170 -0.00060 -0.00043 -0.00126 -0.00097 -0.00027 -0.00193 -0.00025 -0.00089 -0.00004 -0.00067 -0.00103 -0.00055 -0.00055 -0.00045 -0.00065 -0.00120 0.00065 0.00056 -0.00116 -0.00049 0.00166 0.00023 0.00031 -0.00054 -0.00019 -0.00033 0.00052 -0.00028 -0.00207 0.00235 0.00071 -0.00136 0.00065 -0.00092 -0.00173 0.00265 -0.00274 0.00340 -0.00066 0.00109 -0.00428 0.00319 0.00033 -0.00077 -0.00079 0.00074 0.00074 -0.00016 0.00007 -0.00002 0.00005 -0.00063 0.00071 0.00000 -0.00002 -0.00009 0.00006 -0.00004 -0.00002 -0.00004 -0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00003 0.00002 0.00003 0.00001 0.00001 -0.00006 0.00003 -0.00005 0.00004 0.00005 0.00003 -0.00004 -0.00006 0.00003 0.00005 0.00002 0.00004 0.00003 0.00005 0.00002 0.00004 0.00008 -0.00008 0.00006 -0.00009 0.00367 -0.00103 -0.00128 0.00119 0.00056 -0.00260 0.00012 -0.00031 -0.00225 0.00045 0.00019 -0.00183 0.00206 -0.00003 0.00110 0.00007 -0.00029 -0.00047 -0.00083 0.00038 -0.00068 -0.00069 -0.00088 0.00165 0.00020 0.00230 -0.00251 -0.00257 0.00169 0.00088 -0.00047 0.00063 -0.00015 -0.00080 0.00072 0.00007 -0.00038 0.00114 -0.00076 -0.00008 -0.00135 0.00143 -0.00030 0.00326 -0.00296 -0.00115 0.00084 0.00030 0.00036 -0.00021 -0.00015 -0.00346 -0.00035 -0.00028 -0.00045 -0.00046 0.00462 -0.00027 0.00000 -0.00002 0.00276 -0.00276 0.00001 0.00010 0.00045 -0.00020 0.00009 0.00000 0.00009 0.00000 0.00000 0.00004 0.00001 0.00005 -0.00001 -0.00007 -0.00001 -0.00007 -0.00005 -0.00009 0.00004 0.00000 0.00021 -0.00005 0.00018 -0.00008 -0.00020 -0.00017 0.00009 0.00011 -0.00008 -0.00010 -0.00004 -0.00006 -0.00016 -0.00017 -0.00010 -0.00011 -0.00037 0.00028 -0.00035 0.00029 0.01097 0.00094 0.00200 0.00224 -0.00394 -0.00516 -0.00124 0.00028 -0.00395 -0.00015 -0.00024 -0.00309 0.00109 -0.00030 -0.00082 -0.00018 -0.00118 -0.00051 -0.00151 -0.00064 -0.00123 -0.00124 -0.00134 0.00099 -0.00100 0.00295 -0.00195 -0.00373 0.00119 0.00254 -0.00025 0.00094 -0.00069 -0.00099 0.00040 0.00059 -0.00066 -0.00093 0.00159 0.00064 -0.00271 0.00208 -0.00122 0.00153 -0.00031 -0.00388 0.00424 -0.00036 0.00145 -0.00448 0.00304 -0.00314 -0.00112 -0.00108 0.00028 0.00028 0.00446 -0.00020 -0.00002 0.00003 0.00213 -0.00206 0.00001 0.00008 0.00035 -0.00014 0.00005 -0.00002 0.00005 -0.00002 0.00001 0.00003 0.00001 0.00004 0.00001 -0.00003 0.00001 -0.00004 -0.00002 -0.00005 0.00004 0.00001 0.00016 -0.00002 0.00013 -0.00005 -0.00015 -0.00015 0.00004 0.00005 -0.00006 -0.00006 -0.00003 -0.00003 -0.00013 -0.00012 -0.00008 -0.00008 -0.00029 0.00020 -0.00029 0.00020 3.46931 2.64750 2.77165 2.62847 2.49176 2.74239 2.68811 2.71852 2.69560 2.65078 2.06905 2.71201 2.63975 2.06720 2.63289 2.07036 2.06709 2.70778 2.06383 2.07747 2.09210 2.09210 2.06164 2.05624 2.08585 2.04562 2.15172 2.12776 2.07705 2.07838 2.09751 2.10942 2.07626 2.01985 2.15982 2.10352 2.10734 2.05602 2.11982 2.09610 2.08915 2.09793 2.09378 2.10145 2.08795 2.04888 2.13401 2.10029 2.05427 2.03714 2.19177 1.82971 1.94422 1.94423 1.91408 1.91408 1.91571 -3.14155 0.00013 3.14148 1.07261 -1.07283 0.00000 -3.14156 -3.14142 -0.00008 -3.14155 0.00000 0.00004 -3.14159 0.00000 -3.14159 -3.14159 0.00001 0.00000 3.14157 -3.14159 -0.00003 3.14157 -0.00004 0.00001 3.14158 -3.14152 -0.00002 0.00006 3.14157 3.14153 -0.00005 0.00003 -3.14154 -0.00003 3.14155 3.14158 -0.00002 -0.00007 3.14152 3.14155 -0.00005 3.14146 0.00011 -0.00013 -3.14147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001797 0.000402 0.009292 0.002213 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.435896e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 3 4 4 4 5 6 6 7 8 8 9 9 10 11 11 13 13 13 12 7 13 5 12 5 6 9 8 7 14 10 10 15 11 16 17 12 18 19 20 21 1.8301 1.4005 1.4656 1.3897 1.3207 1.4539 1.4231 1.4384 1.4285 1.4028 1.095 1.4368 1.3963 1.0941 1.3937 1.0957 1.0945 1.4332 1.0929 1.0997 1.1077 1.1077 -DE/DX = 0.0018|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0008|-DE/DX = -0.0018|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = -0.0016|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0014|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 7 5 5 5 6 3 3 4 4 4 7 2 2 6 5 5 10 4 4 11 7 7 8 9 9 12 1 1 3 2 2 2 19 19 20 2 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 13 12 6 9 9 4 8 8 7 14 14 6 10 10 10 15 15 11 16 16 8 17 17 12 18 18 3 11 11 19 20 21 20 21 21 118.2002 117.7569 119.5674 117.0362 123.3963 122.1254 118.9381 118.9365 120.1925 120.8073 119.0003 115.7854 123.7257 120.4889 120.7799 117.8545 121.3656 120.0615 119.8549 120.0836 120.0348 120.3166 119.6487 117.6148 122.0265 120.3587 117.6181 116.9767 125.4052 105.0146 111.4597 111.4578 109.6529 109.6526 109.5065 -DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0006|-DE/DX = -0.0006|-DE/DX = -0.0007|-DE/DX = 0.0003|-DE/DX = 0.0004|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0004|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 13 13 7 7 7 12 12 5 5 6 6 9 9 5 5 9 9 5 5 6 6 3 3 4 4 4 4 14 14 2 2 6 6 5 5 15 15 4 4 16 16 9 9 18 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 7 7 13 13 13 5 5 12 12 5 5 5 5 6 6 6 6 9 9 9 9 8 8 8 8 7 7 7 7 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 6 10 19 20 21 4 8 1 11 3 8 3 8 7 14 7 14 11 16 11 16 10 15 10 15 2 10 2 10 8 17 8 17 7 17 7 17 12 18 12 18 1 3 1 -179.9863 0.0085 179.992 61.3338 -61.3511 -0.0009 -180.003 -180.01 0.0038 -180.0008 0.0013 -0.0006 -179.9985 -0.0004 -180.0015 -180.0006 -0.0017 -0.0006 180.0003 -180.0004 0.0005 180.0002 0.0007 -0.0018 179.9987 -180.005 0.0001 -0.0039 180.0011 180.0049 0.0056 -0.0006 -179.9998 0.0015 180.0007 180.0009 0.0002 0.0031 180.0026 180.0022 0.0017 180.0087 -0.005 0.0092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 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6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74382 1.22403 0.97452 1.00955 1.09207 0.90899 1.78643 1.80080 1.80172 0.22794 0.22692 0.22759 0.72329 0.90524 0.90826 0.57420 0.88406 0.95314 1.13221 0.85947 0.93947 0.88060 0.98576 1.17902 1.30951 0.13745 0.34090 0.46845 1.15968 0.83034 0.88310 0.73321 0.93885 1.15909 0.85222 -0.15519 0.25625 0.27329 1.17426 0.81382 0.76147 0.34898 0.94048 0.93311 0.78483 -0.18820 -0.24930 0.20759 1.17424 0.81381 0.76908 0.32153 0.89702 0.94103 0.80871 0.05777 0.07616 0.20969 1.17425 0.81401 0.74314 0.57178 0.91397 0.94121 0.80631 0.11707 0.21672 0.24836 1.17437 0.81395 0.77856 0.26024 0.80411 0.95727 0.81613 -0.06111 -0.09265 0.19207 1.17436 0.81395 0.75419 0.54983 0.92433 0.95651 0.74785 0.03142 0.17103 0.21842 1.17436 0.81399 0.75862 0.52154 0.93232 0.95430 0.74130 -0.00369 0.18095 0.22893 1.17428 0.81406 0.74988 0.53143 0.94751 0.92510 0.78720 0.09147 0.08422 0.27884 1.17431 0.81410 0.75383 0.47714 0.95286 0.91972 0.78102 0.08255 -0.04435 0.22822 1.17431 0.81408 0.76178 0.56137 0.83247 0.93078 0.83545 -0.02748 0.22429 0.23972 1.17427 0.81430 0.74873 0.68093 0.84216 0.85230 0.97444 0.15291 0.14188 0.18138 0.51417 0.22780 0.51544 0.22141 0.51842 0.22902 0.51894 0.21882 0.51453 0.22765 0.51585 0.22993 0.51653 0.25747 0.51660 0.25736 3.8893 1.1940 -0.0017 4.0685 -74.9888 -77.1059 -84.5571 -14.7180 -0.0070 -0.0003 3.8951 1.7780 -5.6732 -14.7180 -0.0070 -0.0003 161.0320 29.1316 0.0347 26.5929 -0.2361 -0.0268 25.1032 3.8914 0.0124 0.0014 -3493.9841 -558.5197 -95.7895 -187.7843 -0.2705 -79.4884 -0.0319 -0.1135 -0.0121 -732.4837 -658.1669 -129.0172 -0.0035 -0.0154 -12.5523 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.56609999999995 AuxInfo=1/0/N:13,9,10,8,11,6,4,7,5,12,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:21ClON2C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3s4;s4;s2s6;s5;s4;s7s8;s9;s1s3s11;s2;s6;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 8.167952 0.000000 2.708169 5.635151 0.000000 4.608527 3.694092 2.488842 0.000000 4.007711 4.245438 1.389740 1.453943 0.000000 6.029768 2.374555 3.770066 1.423146 2.486233 0.000000 6.794400 1.400501 4.235965 2.449739 2.846549 1.402808 0.000000 5.129819 3.757804 2.427621 2.482857 1.428543 2.847405 2.454037 0.000000 4.083824 4.893976 2.848725 1.438432 2.466646 2.519522 3.788568 3.773915 0.000000 6.412071 2.502022 3.709935 2.847504 2.456009 2.465237 1.436768 1.396318 4.284288 0.000000 2.789745 6.126309 2.447699 2.453563 2.798885 3.776115 4.902125 4.227426 1.393703 5.086439 0.000000 1.830075 6.364002 1.320664 2.778675 2.320577 4.199698 5.007267 3.622085 2.418276 4.776131 1.433163 0.000000 9.151688 1.465632 6.499986 4.908225 5.145750 3.719527 2.459558 4.288292 6.213806 2.892425 7.361360 7.406992 0.000000 6.695244 2.560937 4.676116 2.195601 3.487137 1.095021 2.157867 3.942159 2.787904 3.451295 4.170916 4.888077 4.023836 0.000000 5.148633 4.670289 2.624001 3.464525 2.167537 3.941265 3.457254 1.094073 4.632311 2.176465 4.835531 3.938796 4.963549 5.036122 0.000000 4.951584 5.040448 3.944343 2.199715 3.469332 2.777412 4.170872 4.673530 1.095681 4.954125 2.161906 3.423032 6.457827 2.597088 5.608004 0.000000 7.288421 2.775550 4.584650 3.941970 3.445034 3.454489 2.202209 2.158604 5.378683 1.094479 6.150887 5.740879 2.569813 4.350092 2.507256 6.034960 0.000000 2.898522 7.064905 3.412422 3.460115 3.890102 4.691672 5.902326 5.318436 2.180016 6.166167 1.092931 2.198125 8.352891 4.917537 5.896549 2.522614 7.236467 0.000000 10.113340 2.047555 7.499776 5.726323 6.125654 4.421690 3.330594 5.355313 6.940683 3.964504 8.168364 8.336667 1.099689 4.484055 6.059848 7.041372 3.663733 9.112460 0.000000 9.162817 2.136141 6.493256 5.143034 5.197815 4.093828 2.789274 4.212305 6.489773 2.880125 7.552816 7.476461 1.107740 4.525627 4.756649 6.825987 2.367401 8.570800 1.804383 0.000000 9.163181 2.136124 6.493535 5.143283 5.198072 4.094012 2.789369 4.212494 6.490047 2.880229 7.553120 7.476755 1.107749 4.525794 4.756818 6.826246 2.367363 8.571122 1.804387 1.809333 0.000000 2.4998835 0.3149056 0.2801870 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= 149 149 149 149 149 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 4851 NPrTT= 24606 LenC2= 4391 LenP2D= 15131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.91D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 147 147 147 147 147 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -974.922412051758 -974.952528484009 -0.030116432251 -975.056642176977 -0.104113692968 -974.714842763755 0.341799413222 -975.073036571958 -0.358193808203 -975.109665535444 -0.036628963486 -975.110402854654 -0.000737319210 -975.110449487080 -0.000046632426 -975.110462300708 -0.000012813628 -975.110460000801 0.000002299907 -975.110460027423 -0.000000026622 -975.110460080815 -0.000000053392 -975.110460196659 -0.000000115844 -975.110460203968 -0.000000007309 -975.110460204828 -0.000000000860 -975.110460204892 -0.000000000064 -975.110460204901 -0.000000000009 -975.110460204899 0.000000000003 -975.110460205 18 9.723811285550e+02 -3.909263566577e+03 1.153778302278e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181836. IVT= 91896 IEndB= 91896 NGot= 4160749568 MDV= 4089429593 LenX= 4089429593 LenY= 4089405436 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.53018368e+00 4.69756240e-01 -6.88138443e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.048181414 -0.013339894 -0.000009957 0.013862929 0.030882249 0.000025396 -0.038221130 -0.003168619 -0.000004458 0.015666729 0.018523033 0.000009734 0.000617743 -0.000998118 0.000047261 0.013148584 0.011365036 0.000019139 -0.007088040 0.009657352 -0.000097142 0.024139029 -0.022771171 0.000003375 -0.013461614 0.016909002 0.000019937 -0.025635565 -0.037431130 0.000028883 0.001916074 0.033151289 -0.000006191 0.043460187 -0.039695863 -0.000036258 0.020678539 -0.001367693 -0.000092743 0.001657520 0.004443776 -0.000004609 -0.004365261 -0.002976498 0.000005211 0.002535199 0.004793925 -0.000004851 0.005907053 -0.000576768 0.000001213 -0.005583492 0.002253606 0.000005430 0.002251180 0.005914395 0.000001395 -0.001662487 -0.007751578 -0.003810124 -0.001641762 -0.007816332 0.003899355 0.048181414 0.015493330 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -975.130577868405 -975.130744093795 -0.000166225390 -975.130695360113 0.000048733682 -975.130775262096 -0.000079901983 -975.130778073793 -0.000002811698 -975.130810400798 -0.000032327004 -975.130810195814 0.000000204984 -975.130810490768 -0.000000294954 -975.130810624673 -0.000000133905 -975.130810647838 -0.000000023166 -975.130810649903 -0.000000002064 -975.130810650012 -0.000000000110 -975.130810650036 -0.000000000023 -975.130810650032 0.000000000003 -975.130810650 14 9.713442380217e+02 -3.871517703429e+03 1.135564180528e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=73181836. IVT= 91896 IEndB= 91896 NGot= 4160749568 MDV= 4089429593 LenX= 4089429593 LenY= 4089405436 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= 11935 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 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 V V V -100.696469 -18.807036 -14.014841 -9.995483 -9.983137 -9.963388 -9.956813 -9.939188 -9.936825 -9.933844 -9.928353 -9.923145 -9.918729 -9.175555 -7.001154 -6.987981 -6.987075 -0.983215 -0.893966 -0.794458 -0.764583 -0.746926 -0.699492 -0.687770 -0.645947 -0.597504 -0.567587 -0.560984 -0.495021 -0.494124 -0.468851 -0.445057 -0.425662 -0.419381 -0.404675 -0.392500 -0.389132 -0.383057 -0.375897 -0.355809 -0.344928 -0.333991 -0.300231 -0.294022 -0.289975 -0.264276 -0.257258 -0.233352 -0.225768 -0.201441 -0.095267 -0.055789 -0.032201 -0.010022 0.030990 0.032025 0.079088 0.090366 0.101923 0.113611 0.122418 0.138997 0.143663 0.156733 0.156896 0.164289 0.180250 0.195018 0.204025 0.214080 0.219235 0.237707 0.251855 0.265422 0.274878 0.280743 0.290678 0.298048 0.307840 0.308472 0.315440 0.346317 0.349352 0.349578 0.360529 0.364163 0.379935 0.383498 0.393930 0.398906 0.406986 0.410905 0.417961 0.436608 0.453785 0.454044 0.457020 0.512768 0.515629 0.530042 0.547325 0.581360 0.605590 0.633258 0.650278 0.660571 0.676267 0.686874 0.697978 0.718139 0.730257 0.738525 0.762217 0.773136 0.804710 0.846943 0.858981 0.896963 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1.376020 1.282369 1.559085 1.972238 1.510955 1.328854 1.812846 1.429188 1.813350 1.926991 2.308979 1.468940 1.362644 1.457938 2.030532 1.948287 2.069120 2.154809 1.502673 2.186657 1.526147 1.859818 2.210880 2.147846 1.532689 2.345656 1.521898 2.417613 2.878635 2.666082 2.335212 3.308875 2.597294 2.772490 2.114651 2.202850 2.455948 3.141733 2.701489 2.239441 2.491814 2.662324 2.773611 2.411312 2.847788 2.688574 2.808259 2.718238 2.907128 2.862803 2.844673 2.815803 2.494832 2.957605 2.758607 2.759151 3.260835 2.988331 2.677054 3.074311 2.692098 2.787292 2.963693 3.380428 3.648634 5.375875 16.519711 16.521969 16.577790 34.863187 57.410939 57.408158 57.390586 57.407614 57.400264 57.404397 57.400622 57.397093 57.394326 57.380290 80.068536 105.841454 561.929313 9.713442380217D+02 PT463.300S 2017-06-15T04:59:59.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O N C C C C C C C C C C H H H H H H H H 0.027413 -0.232834 0.069155 0.472961 -0.069046 -0.546823 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0.00002 -0.00044 0.00001 -0.00005 -0.00006 -0.00005 0.00001 -0.00013 -0.00012 -0.00007 -0.00001 0.00000 0.00000 0.01749 -0.00017 0.00897 -0.00805 0.00744 0.05495 -0.01989 0.09793 0.01618 0.06188 -0.01069 0.01328 -0.09342 -0.03428 0.04069 0.17570 -0.03323 0.00867 -0.02918 -0.04598 -0.06849 -0.01188 0.03353 -0.10611 0.02781 -0.08837 0.07814 -0.00709 -0.00093 0.05985 0.00768 -0.00087 -0.05755 0.00243 -0.02393 -0.00300 0.00317 -0.01579 -0.02315 -0.03943 0.02822 -0.00492 0.01477 0.01358 -0.01382 -0.04988 0.03581 -0.12000 -0.03580 -0.03775 -0.02081 -0.03403 -0.02513 -0.07074 0.01343 0.01746 -0.01854 0.01832 0.00791 -0.00261 -0.01118 0.01868 -0.06917 0.00082 0.01379 0.00254 -0.03283 -0.00838 0.00609 0.02324 -0.06420 -0.05734 -0.06302 0.04487 0.02429 0.02060 -0.07612 0.04508 0.01286 -0.08850 -0.04330 0.02427 -0.04432 -0.04600 0.01077 0.03536 -0.06170 0.01976 -0.01020 -0.13368 -0.02797 -0.01675 0.04138 0.06956 -0.00486 0.00590 0.00166 -0.14610 0.18826 0.12728 0.10164 -0.06382 -0.14572 -0.21723 0.18193 -0.38946 1.05462 0.09777 -0.64606 -0.11793 0.13372 0.02816 -0.18972 -0.04414 -0.32818 -0.26621 0.10438 -0.12615 0.12815 0.15082 0.00061 -0.00050 0.00162 0.00605 0.00643 0.00234 0.02282 0.00124 0.00190 -0.00224 -0.00049 0.00457 0.00448 0.00115 0.00016 0.00744 0.00113 0.00000 -0.00073 -0.00001 0.00001 -0.00030 0.00405 -0.00008 -0.00005 0.00004 0.00007 -0.00047 0.00028 0.00032 0.00006 0.00003 0.00001 0.00000 -0.00276 -0.00045 -0.00089 0.00097 -0.00022 -0.00189 -0.00099 0.00896 0.00492 0.01703 -0.00464 0.00494 -0.04448 -0.01359 0.02624 0.11090 -0.00865 0.00164 -0.02093 -0.03113 -0.04073 0.00295 0.03482 -0.08274 0.03385 -0.08740 0.10242 -0.01233 -0.00099 0.08094 0.02468 -0.00092 -0.10540 0.04226 -0.07485 -0.06326 0.00358 -0.12960 -0.09038 -1.17921 0.25090 -0.27391 0.06983 0.09659 0.00432 -0.54535 0.56149 -1.60992 -0.35178 -0.50912 -0.17449 -0.23345 -0.20613 -0.49858 0.11274 0.10800 0.04928 0.13571 -0.06601 0.03290 -0.05293 0.07122 -0.32090 -0.07177 0.07326 0.07998 -0.09979 0.04764 0.00592 0.10215 -0.20598 -0.14724 -0.15481 0.15342 0.04824 0.01532 -0.09059 0.12480 0.13132 -0.19189 -0.08166 0.15606 -0.00357 -0.04111 0.22230 0.16036 -0.10200 0.17374 0.01450 -0.09832 0.12230 -0.01256 -0.22261 0.35627 0.19799 -0.17517 0.50707 0.70416 -1.24097 -0.64172 -0.46644 -0.17327 -0.04348 0.08675 -0.19284 0.32247 -1.85971 -0.00639 0.89130 0.56750 -0.27064 0.06575 0.17697 0.03371 -0.12041 0.23856 -0.08306 -0.07723 0.16158 0.40378 -0.00152 0.00011 -0.00345 -0.00594 0.00056 -0.01113 -0.18021 -0.00463 0.00050 0.01920 -0.01350 -0.01188 -0.01160 -0.00838 0.00046 0.04809 -0.00104 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74384 1.22401 0.97478 1.01011 1.09095 0.91882 1.78411 1.80146 1.80181 0.22877 0.22733 0.22797 0.68533 0.90782 0.90489 0.60324 0.92963 0.97576 1.13233 0.85937 0.94515 0.90125 0.96072 1.16002 1.30959 0.15637 0.35989 0.47871 1.15969 0.83036 0.88293 0.73671 0.92906 1.16042 0.85503 -0.14255 0.23702 0.27683 1.17435 0.81390 0.75744 0.40784 0.92606 0.91003 0.77479 -0.17078 -0.26819 0.21567 1.17435 0.81390 0.76186 0.41007 0.86405 0.91955 0.80191 0.05701 0.06069 0.22113 1.17429 0.81403 0.74424 0.58296 0.90609 0.93745 0.79859 0.11606 0.20652 0.24945 1.17448 0.81399 0.77639 0.32573 0.78364 0.93948 0.80298 -0.05672 -0.08795 0.20166 1.17440 0.81400 0.75477 0.55823 0.91530 0.94805 0.74521 0.01747 0.15997 0.22290 1.17441 0.81403 0.75893 0.52939 0.92080 0.94492 0.73770 0.00282 0.17647 0.23496 1.17434 0.81411 0.74894 0.54574 0.94009 0.90417 0.78507 0.08011 0.06613 0.27721 1.17438 0.81414 0.75594 0.50193 0.94662 0.89869 0.77052 0.08054 -0.04441 0.23440 1.17443 0.81413 0.75654 0.60358 0.80278 0.90826 0.81804 -0.02253 0.22175 0.23307 1.17435 0.81431 0.74844 0.68905 0.80609 0.86296 0.96574 0.13500 0.15430 0.18633 0.51003 0.23017 0.51118 0.22397 0.51367 0.23578 0.51462 0.23616 0.51008 0.23321 0.51241 0.23825 0.51140 0.26457 0.51140 0.26458 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O N C C C C C C C C C C H H H H H H H H -0.040640 -0.263392 0.074504 0.458880 -0.084529 -0.529687 0.326315 -0.310294 -0.294436 -0.335906 -0.132747 -0.310043 -0.536552 0.259803 0.264852 0.250557 0.249224 0.256702 0.249340 0.224027 0.224021 0.00000 1.81836587e+00 4.68928733e-01 -4.73523951e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.6218 1.1919 -0.0012 4.7730 -77.1347 -76.4570 -85.4536 -14.7724 -0.0015 0.0005 2.5471 3.2248 -5.7719 -14.7724 -0.0015 0.0005 195.0725 28.8341 0.0151 30.0833 4.0196 -0.0212 28.0614 3.9551 0.0019 0.0009 -3726.8590 -571.0830 -97.5430 -191.1965 0.2013 -76.9991 0.0285 0.2826 0.0468 -769.3465 -699.5654 -133.2631 0.0310 0.0984 -11.5244 0 -975.1308107 2.645E-9 7.943E-4 1.8937197,2.3975311,-4.2912508,-10.9829358,-0.0010797,0.0003466 C01 [X(C10H8Cl1N1O1)] 1.8183659 0.4689287 -0.0004735 @ -0.001733962 -0.000374221 0.000005650 -0.000101462 0.000233260 0.000000142 -0.001186229 0.000892645 0.000003212 -0.000962181 -0.001779667 0.000003700 0.002903879 0.000289357 0.000006246 -0.000454915 0.000128735 0.000001763 -0.000463090 -0.001254466 -0.000009820 -0.001706030 0.000723146 -0.000001926 0.000134203 -0.000176736 -0.000001427 0.001444788 0.001425099 0.000001824 -0.000851479 0.000245821 0.000005525 0.002909027 0.000346251 -0.000019225 0.000166993 -0.001263633 0.000008712 0.000057251 -0.000093620 -0.000000048 -0.000005561 0.000100122 -0.000000238 0.000227000 -0.000120618 -0.000000819 -0.000491087 0.000032093 0.000000078 0.000230536 -0.000399064 0.000001414 -0.000172702 0.000016858 0.000000275 0.000026274 0.000513881 0.000089968 0.000028748 0.000514756 -0.000095007 185.56609999999995 AuxInfo=1/0/N:13,9,10,8,11,6,4,7,5,12,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:21ClON2C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3s4;s4;s2s6;s5;s4;s7s8;s9;s1s3s11;s2;s6;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2062 CBGUSER 000083647 EM64L-G09RevD.01 15-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H8ClNO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 185.56609999999995 0 1 AuxInfo=1/0/N:13,9,10,8,11,6,4,7,5,12,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:21ClON2C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3s4;s4;s2s6;s5;s4;s7s8;s9;s1s3s11;s2;s6;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25068.inp" -scrdir="/scratch/" chk=000083647-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 000083647 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 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 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| 0.002953 0.000802 0.012303 0.003429 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -4.232577e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 789.4785088335 154 356 154 50 50 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.56609999999995 AuxInfo=1/0/N:13,9,10,8,11,6,4,7,5,12,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:21ClON2C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3s4;s4;s2s6;s5;s4;s7s8;s9;s1s3s11;s2;s6;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 8.167951 0.000000 2.708168 5.635151 0.000000 4.608526 3.694091 2.488842 0.000000 4.007710 4.245437 1.389740 1.453943 0.000000 6.029767 2.374555 3.770066 1.423146 2.486232 0.000000 6.794400 1.400500 4.235965 2.449739 2.846549 1.402808 0.000000 5.129819 3.757803 2.427622 2.482857 1.428543 2.847405 2.454037 0.000000 4.083824 4.893976 2.848725 1.438432 2.466646 2.519521 3.788568 3.773915 0.000000 6.412071 2.502021 3.709936 2.847504 2.456009 2.465237 1.436768 1.396318 4.284288 0.000000 2.789745 6.126309 2.447699 2.453562 2.798885 3.776114 4.902125 4.227427 1.393703 5.086439 0.000000 1.830074 6.364002 1.320664 2.778675 2.320578 4.199697 5.007268 3.622085 2.418276 4.776131 1.433163 0.000000 9.151688 1.465632 6.499986 4.908225 5.145750 3.719528 2.459558 4.288291 6.213806 2.892425 7.361359 7.406992 0.000000 6.695244 2.560937 4.676116 2.195601 3.487136 1.095021 2.157866 3.942158 2.787904 3.451294 4.170915 4.888077 4.023836 0.000000 5.148633 4.670288 2.624002 3.464525 2.167537 3.941264 3.457254 1.094073 4.632310 2.176466 4.835531 3.938796 4.963549 5.036121 0.000000 4.951584 5.040449 3.944343 2.199716 3.469333 2.777413 4.170872 4.673531 1.095682 4.954126 2.161905 3.423032 6.457828 2.597089 5.608004 0.000000 7.288421 2.775550 4.584650 3.941970 3.445034 3.454489 2.202209 2.158604 5.378683 1.094479 6.150887 5.740880 2.569812 4.350091 2.507256 6.034960 0.000000 2.898522 7.064904 3.412422 3.460115 3.890101 4.691671 5.902326 5.318436 2.180016 6.166167 1.092930 2.198124 8.352891 4.917537 5.896548 2.522613 7.236467 0.000000 10.113340 2.047555 7.499776 5.726323 6.125653 4.421690 3.330593 5.355313 6.940683 3.964503 8.168364 8.336667 1.099689 4.484055 6.059848 7.041373 3.663732 9.112459 0.000000 9.162817 2.136142 6.493257 5.143034 5.197815 4.093828 2.789274 4.212305 6.489773 2.880125 7.552816 7.476462 1.107740 4.525628 4.756649 6.825987 2.367400 8.570800 1.804383 0.000000 9.163180 2.136124 6.493535 5.143283 5.198071 4.094012 2.789369 4.212493 6.490047 2.880228 7.553120 7.476755 1.107749 4.525793 4.756818 6.826246 2.367362 8.571121 1.804387 1.809333 0.000000 C10H8ClNO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 185.56609999999995 AuxInfo=1/0/N:13,9,10,8,11,6,4,7,5,12,1,3,2/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.2/rA:21ClON2C3C3C3C3C3C3C3C3C3CHHHHHHHH/rB:;;;s3s4;s4;s2s6;s5;s4;s7s8;s9;s1s3s11;s2;s6;s8;s9;s10;s11;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 2.4998838 0.3149057 0.2801870 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= 4851 NPrTT= 24606 LenC2= 4391 LenP2D= 15131. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 154 RedAO= T EigKep= 4.91D-04 NBF= 154 NBsUse= 154 1.00D-06 EigRej= -1.00D+00 NBFU= 154 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= 147 147 147 147 147 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -974.965853131880 -974.975310334102 -0.009457202222 -975.073467141413 -0.098156807310 -974.786514524091 0.286952617321 -975.103013868101 -0.316499344009 -975.129235459004 -0.026221590904 -975.130717161215 -0.001481702211 -975.130802718887 -0.000085557671 -975.130814784915 -0.000012066028 -975.130816035631 -0.000001250717 -975.130824919177 -0.000008883545 -975.130825050261 -0.000000131084 -975.130824933105 0.000000117156 -975.130825105736 -0.000000172631 -975.130825109055 -0.000000003318 -975.130825109123 -0.000000000068 -975.130825109202 -0.000000000079 -975.130825109197 0.000000000005 -975.130825109 18 9.713442194505e+02 -3.871517749358e+03 1.135564195965e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=73181780. IVT= 91840 IEndB= 91840 NGot= 402653184 MDV= 331333265 LenX= 331333265 LenY= 331309108 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= 11935 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652816 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=73096354. 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= 11935 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.88D-15 1.52D-09 XBig12= 6.51D+02 1.55D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.88D-15 1.52D-09 XBig12= 1.37D+02 2.55D+00. 63 vectors produced by pass 2 Test12= 7.88D-15 1.52D-09 XBig12= 9.84D-01 1.77D-01. 63 vectors produced by pass 3 Test12= 7.88D-15 1.52D-09 XBig12= 1.19D-03 6.27D-03. 54 vectors produced by pass 4 Test12= 7.88D-15 1.52D-09 XBig12= 2.38D-07 5.59D-05. 12 vectors produced by pass 5 Test12= 7.88D-15 1.52D-09 XBig12= 1.44D-11 4.86D-07. 2 vectors produced by pass 6 Test12= 7.88D-15 1.52D-09 XBig12= 1.88D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 320 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 136.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.033 8.986 120.438 0.002 0.001 52.981 464.721 18.857 269.618 0.006 0.003 78.171 (Enter /mnt/data/applications/G09/g09/l716.exe) PT732.700S 2017-06-15T05:03:16.000+02:00 -100.69647 -18.80703 -14.01484 -9.99549 -9.98313 -9.96339 -9.95681 -9.93919 -9.93683 -9.93385 -9.92835 -9.92314 -9.91873 -9.17556 -7.00116 -6.98798 -6.98708 -0.98321 -0.89397 -0.79446 -0.76458 -0.74693 -0.69949 -0.68777 -0.64595 -0.59750 -0.56759 -0.56098 -0.49502 -0.49412 -0.46885 -0.44506 -0.42566 -0.41938 -0.40468 -0.39250 -0.38913 -0.38306 -0.37590 -0.35581 -0.34493 -0.33399 -0.30023 -0.29402 -0.28998 -0.26428 -0.25726 -0.23335 -0.22577 -0.20144 -0.09527 -0.05579 -0.03220 -0.01002 0.03099 0.03202 0.07909 0.09037 0.10192 0.11361 0.12242 0.13900 0.14366 0.15673 0.15690 0.16429 0.18025 0.19502 0.20403 0.21408 0.21924 0.23771 0.25184 0.26543 0.27488 0.28074 0.29067 0.29805 0.30784 0.30847 0.31543 0.34632 0.34935 0.34958 0.36053 0.36415 0.37994 0.38349 0.39394 0.39891 0.40699 0.41091 0.41796 0.43661 0.45379 0.45405 0.45702 0.51278 0.51563 0.53004 0.54733 0.58136 0.60559 0.63326 0.65027 0.66057 0.67627 0.68687 0.69798 0.71812 0.73025 0.73853 0.76221 0.77314 0.80471 0.84694 0.85898 0.89696 0.93178 0.94306 0.97116 0.97906 1.02127 1.03274 1.03544 1.04877 1.08890 1.10794 1.11930 1.15071 1.20380 1.24785 1.33607 1.37221 1.42514 1.46101 1.77633 5.88121 5.90530 5.91663 8.82142 22.24782 22.42844 22.50019 22.50453 22.54613 22.57178 22.64155 22.70237 22.72035 22.76140 31.53375 41.54462 217.72406 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl O N C C C C C C C C C C H H H H H H H H -0.040631 -0.263391 0.074522 0.458965 -0.084609 -0.529701 0.326362 -0.310309 -0.294447 -0.335923 -0.132723 -0.310090 -0.536593 0.259809 0.264852 0.250560 0.249226 0.256705 0.249346 0.224038 0.224032 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 N C C C C C C C C C C -0.040631 -0.263391 0.074522 0.458965 -0.084609 -0.269892 0.326362 -0.045457 -0.043887 -0.086697 0.123981 -0.310090 0.160823 0.00000 -1.83058497e+00 4.18964448e-01 1.47561435e-04 2.36033387e+02 8.98641793e+00 1.20438289e+02 1.96628372e-03 1.10451144e-03 5.29813706e+01 -0.0022 -0.0014 0.0017 5.5587 14.0733 28.2474 56.5750 97.2293 157.7286 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 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|A|A|A|A|A|A|A|A|A 56.3659 97.1869 157.7238 178.5183 188.1930 252.6660 253.5955 290.1132 356.0354 397.6087 413.4493 447.9335 482.7927 518.9532 547.7823 565.7167 634.3696 671.3104 711.0103 764.7383 776.6620 815.1935 829.6545 882.1326 890.2627 925.6883 964.9329 973.9138 999.4639 1084.8163 1112.2389 1127.6806 1139.9913 1160.6627 1176.8909 1245.7880 1262.3517 1289.3783 1358.4107 1397.1753 1408.6479 1438.6757 1455.9150 1470.0924 1475.6920 1500.7324 1546.3505 1580.8030 1634.5415 2959.8444 3047.6504 3127.7975 3141.4965 3150.0561 3152.3577 3172.8452 3180.5232 5.0775 4.3934 5.9630 3.5966 3.9971 1.2735 4.6508 9.0783 5.0701 5.1786 3.6653 6.8629 3.3161 6.8940 4.9391 3.3724 7.6215 3.9375 6.8285 5.7560 2.7526 1.3488 1.7953 6.6687 1.6592 4.3946 1.3366 1.3512 4.0943 2.8364 1.2567 1.9106 1.4291 1.2521 1.6159 1.9424 2.6640 2.4160 3.1840 3.1742 6.0799 1.3732 2.5464 1.0496 1.0850 3.7473 7.8277 6.6962 6.9482 1.0333 1.1040 1.0993 1.0902 1.0875 1.0921 1.0971 1.0971 0.0095 0.0244 0.0874 0.0675 0.0834 0.0479 0.1762 0.4502 0.3787 0.4824 0.3692 0.8113 0.4554 1.0939 0.8732 0.6359 1.8071 1.0455 2.0339 1.9833 0.9783 0.5281 0.7281 3.0574 0.7748 2.2187 0.7333 0.7551 2.4097 1.9667 0.9160 1.4315 1.0943 0.9938 1.3187 1.7761 2.5012 2.3665 3.4617 3.6507 7.1081 1.6746 3.1801 1.3365 1.3921 4.9725 11.0281 9.8590 10.9375 5.3336 6.0414 6.3367 6.3393 6.3580 6.3942 6.5071 6.5385 0.9184 7.6516 2.3517 3.6725 2.5181 1.6580 2.2231 6.6443 0.1045 5.6724 1.6240 4.9324 8.9976 3.5778 40.5501 0.3219 10.9185 3.3457 1.1089 5.6748 0.0408 22.8547 44.3264 37.2453 50.6705 5.1810 0.5665 2.7246 57.0165 139.5356 0.1825 17.1645 19.8789 22.1120 81.0525 17.0835 215.6148 5.8789 43.8826 5.5121 3.8385 2.9895 8.7573 14.1593 74.0899 100.8012 60.4839 99.4327 73.5659 76.5587 46.2473 23.7598 5.1963 4.7410 5.2166 8.0016 4.6823 17 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.18 0.00 0.00 0.08 0.00 0.00 -0.11 0.00 0.00 -0.12 0.00 0.00 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