Gaussian 09 GINC-KIMIK2070 CBGUSER 000063079 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 356.84639999999985 0 1 AuxInfo=1/0/N:12,17,11,15,8,18,16,13,14,7,10,9,6,5,3,4,2,1/E:(8,9)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s2s7;s8;s8;s3s10;s4s9;s13s14;s5s11;s12;s6s16s17;s11;s12;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8762.inp" -scrdir="/scratch/" chk=000063079.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000063079 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 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 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R23 1 2 3 4 5 6 7 7 7 8 8 9 10 11 11 12 12 13 14 15 16 17 17 9 10 13 14 16 18 8 9 10 11 12 14 13 16 19 17 20 15 15 21 18 18 22 1.7415 1.7412 1.7305 1.7308 1.729 1.7286 1.4468 1.4 1.4001 1.3949 1.3949 1.3949 1.395 1.3948 1.0886 1.3949 1.0875 1.3949 1.3948 1.0883 1.3948 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A36 8 8 9 7 7 11 1 1 7 2 2 7 8 8 16 8 8 17 3 3 10 4 4 9 13 13 14 5 5 11 12 12 18 6 6 16 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 10 10 11 12 12 7 14 14 7 13 13 16 19 19 17 20 20 10 15 15 9 15 15 14 21 21 11 18 18 18 22 22 16 17 17 120.3553 120.3817 119.263 120.0391 119.9643 119.9966 119.7903 119.8419 120.3678 119.7673 119.8629 120.3693 120.0006 119.9538 120.0456 120.0025 120.9378 119.0597 122.6306 117.3732 119.996 122.6243 117.3696 120.0058 119.9982 119.9994 120.0023 117.8522 122.1432 120.0046 119.9952 119.0204 120.9844 122.1948 117.8047 120.0005 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D46 D47 D48 D49 D50 D51 D52 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 11 11 1 1 7 7 2 2 7 7 8 8 19 19 8 8 20 20 3 3 10 10 4 4 9 9 5 5 11 11 12 12 22 22 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 11 12 11 12 1 14 1 14 2 13 2 13 16 19 16 19 17 20 17 20 4 15 4 15 3 15 3 15 5 18 5 18 18 22 18 22 14 21 14 21 13 21 13 21 6 17 6 17 6 16 6 16 90.0914 -89.9086 -90.0029 89.9971 -0.1289 179.9059 179.9643 -0.0008 -0.1653 -179.915 179.7414 -0.0083 -180.0 0.0015 0.0 -179.9985 179.9952 0.0018 -0.0047 -179.9982 -0.142 -179.9554 179.8231 0.0097 0.0871 -179.7409 179.8366 0.0086 -179.9808 -0.0047 0.0177 179.9938 0.0142 -179.9981 -179.9922 -0.0046 -179.8365 0.1579 0.0004 179.9948 -179.8325 0.1731 -0.0095 179.9961 -0.0269 179.9892 179.9981 0.0142 179.9965 -0.019 0.0091 179.9936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 132 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 22 22 22 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= 9870 NPrTT= 46744 LenC2= 7916 LenP2D= 24046. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.07D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 3 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01470 0.01896 0.01943 0.02097 0.02120 0.02125 0.02143 0.02156 0.02156 0.02156 0.02156 0.02156 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02158 0.15714 0.16000 0.16000 0.16029 0.18890 0.22480 0.23512 0.24568 0.24806 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25027 0.25128 0.26705 0.31338 0.31647 0.32438 0.32529 0.32639 0.34990 0.35053 0.35124 0.35220 0.39219 0.42291 0.42351 0.42532 0.42654 0.45790 0.46254 0.46456 0.46478 0.46479 0.46486 0.47013 0.52010 RFO step: Lambda=-4.79148977D-05 EMin= 1.47014771D-02 1 2 3 0.00181863 0.00000354 0.00000000 0.00000266 0.00000085 0.00000085 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 A36 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 D46 D47 D48 D49 D50 D51 D52 3.40679 3.40675 3.40278 3.40285 3.40998 3.40905 2.83785 2.68590 2.68590 2.67287 2.67868 2.67377 2.67379 2.66367 2.06852 2.66344 2.06856 2.65898 2.65897 2.06616 2.67205 2.66659 2.06798 2.11022 2.11023 2.06274 2.09457 2.10515 2.08346 2.08063 2.09419 2.10837 2.08060 2.09421 2.10837 2.09988 2.10424 2.07906 2.09876 2.09860 2.08583 2.12025 2.06430 2.09863 2.12025 2.06429 2.09865 2.08961 2.09678 2.09680 2.07057 2.11586 2.09676 2.09790 2.10356 2.08172 2.11757 2.07601 2.08961 1.57362 -1.56796 -1.57096 1.57065 -0.00301 3.13811 3.14150 -0.00057 0.00422 -3.13805 -3.14028 0.00063 -3.14155 0.00000 0.00003 3.14158 3.14157 -0.00004 -0.00001 3.14156 0.00049 3.14147 -3.14063 0.00036 -0.00043 3.14042 -3.14134 -0.00049 3.14152 0.00001 -0.00003 -3.14154 -0.00006 3.14159 3.14156 0.00002 3.14113 -0.00049 0.00026 -3.14137 3.14081 -0.00075 -0.00019 3.14143 0.00006 -3.14158 3.14157 -0.00007 -3.14155 0.00010 -0.00001 -3.14155 0.00084 0.00085 0.00140 0.00138 0.00164 0.00141 -0.00092 -0.00054 -0.00053 -0.00028 -0.00109 -0.00146 -0.00147 -0.00053 -0.00043 0.00000 -0.00027 -0.00038 -0.00038 -0.00042 -0.00162 -0.00059 -0.00033 0.00034 0.00035 -0.00069 -0.00029 -0.00029 0.00058 -0.00034 0.00006 0.00028 -0.00033 0.00005 0.00028 -0.00081 0.00035 0.00046 -0.00011 -0.00013 0.00024 -0.00015 -0.00048 0.00063 -0.00015 -0.00048 0.00063 -0.00114 0.00057 0.00057 -0.00046 0.00002 0.00044 -0.00053 0.00038 0.00015 0.00005 -0.00049 0.00044 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00635 0.00639 0.00721 0.00718 0.00806 0.00770 0.00215 -0.00074 -0.00075 0.00007 0.00059 -0.00070 -0.00070 -0.00147 0.00044 -0.00050 0.00032 -0.00086 -0.00085 0.00038 -0.00043 -0.00076 0.00044 0.00096 0.00093 -0.00188 -0.00135 -0.00007 0.00141 -0.00110 0.00037 0.00072 -0.00109 0.00037 0.00072 -0.00202 0.00237 -0.00035 -0.00020 -0.00035 0.00055 -0.00183 0.00026 0.00157 -0.00185 0.00028 0.00157 -0.00270 0.00135 0.00135 -0.00042 -0.00062 0.00104 -0.00124 0.00277 -0.00152 -0.00094 -0.00007 0.00101 0.00017 0.00017 -0.00002 -0.00002 -0.00017 -0.00028 0.00001 -0.00009 0.00095 0.00030 0.00076 0.00011 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00045 -0.00007 0.00055 0.00004 -0.00031 -0.00074 0.00034 -0.00009 -0.00005 0.00001 -0.00004 0.00002 -0.00004 -0.00001 -0.00002 0.00001 -0.00038 -0.00038 0.00003 0.00003 -0.00050 -0.00050 -0.00001 -0.00001 0.00007 0.00003 0.00000 -0.00004 0.00001 0.00005 -0.00002 0.00002 -0.00080 -0.00080 0.00059 0.00057 0.00086 0.00030 -0.00344 -0.00032 -0.00031 -0.00029 -0.00276 -0.00271 -0.00273 0.00024 -0.00173 0.00082 -0.00104 0.00012 0.00012 -0.00165 -0.00345 -0.00052 -0.00134 0.00101 0.00106 -0.00208 -0.00040 -0.00135 0.00175 -0.00083 0.00000 0.00083 -0.00078 -0.00005 0.00083 -0.00242 -0.00016 0.00258 0.00003 -0.00115 0.00112 0.00046 -0.00244 0.00198 0.00048 -0.00245 0.00197 -0.00354 0.00177 0.00176 -0.00162 0.00045 0.00117 -0.00162 0.00025 0.00138 0.00088 -0.00197 0.00109 -0.00049 -0.00046 0.00012 0.00015 -0.00013 0.00040 -0.00073 -0.00020 -0.00233 -0.00045 -0.00173 0.00015 0.00000 0.00004 -0.00003 0.00001 0.00000 0.00002 0.00003 0.00006 -0.00005 0.00064 -0.00058 0.00011 0.00018 0.00189 -0.00171 0.00000 0.00010 -0.00004 0.00006 -0.00009 0.00006 -0.00002 0.00003 -0.00004 0.00156 0.00140 -0.00010 -0.00025 0.00071 0.00087 0.00004 0.00020 -0.00012 -0.00002 0.00002 0.00013 -0.00003 -0.00014 0.00004 -0.00006 0.00555 0.00559 0.00781 0.00776 0.00892 0.00800 -0.00130 -0.00107 -0.00106 -0.00022 -0.00217 -0.00341 -0.00342 -0.00124 -0.00128 0.00031 -0.00071 -0.00073 -0.00073 -0.00128 -0.00388 -0.00128 -0.00091 0.00197 0.00199 -0.00396 -0.00175 -0.00142 0.00316 -0.00192 0.00037 0.00155 -0.00187 0.00033 0.00154 -0.00444 0.00221 0.00223 -0.00017 -0.00150 0.00167 -0.00137 -0.00219 0.00356 -0.00137 -0.00217 0.00354 -0.00623 0.00312 0.00311 -0.00204 -0.00017 0.00221 -0.00287 0.00301 -0.00015 -0.00006 -0.00204 0.00210 -0.00032 -0.00029 0.00009 0.00012 -0.00030 0.00012 -0.00071 -0.00029 -0.00138 -0.00015 -0.00097 0.00026 0.00000 0.00004 -0.00003 0.00001 0.00001 0.00002 0.00004 0.00005 0.00040 0.00057 -0.00003 0.00014 -0.00013 0.00115 -0.00137 -0.00009 0.00005 -0.00003 0.00001 -0.00007 0.00001 -0.00002 0.00001 -0.00003 0.00117 0.00102 -0.00006 -0.00022 0.00021 0.00037 0.00004 0.00020 -0.00006 0.00001 0.00003 0.00009 -0.00002 -0.00008 0.00002 -0.00004 3.41234 3.41234 3.41059 3.41061 3.41890 3.41706 2.83656 2.68483 2.68484 2.67265 2.67651 2.67036 2.67036 2.66243 2.06724 2.66376 2.06785 2.65824 2.65824 2.06488 2.66818 2.66531 2.06707 2.11219 2.11222 2.05877 2.09282 2.10374 2.08663 2.07870 2.09456 2.10992 2.07873 2.09454 2.10992 2.09544 2.10645 2.08129 2.09859 2.09710 2.08750 2.11888 2.06212 2.10219 2.11888 2.06211 2.10219 2.08338 2.09990 2.09990 2.06853 2.11569 2.09897 2.09503 2.10658 2.08158 2.11751 2.07397 2.09171 1.57331 -1.56824 -1.57086 1.57077 -0.00331 3.13823 3.14078 -0.00086 0.00285 -3.13820 -3.14125 0.00089 -3.14155 0.00003 0.00000 3.14158 3.14158 -0.00002 0.00003 -3.14157 0.00088 -3.14114 -3.14066 0.00050 -0.00056 3.14157 3.14048 -0.00058 3.14157 -0.00003 -0.00002 3.14157 -0.00004 3.14157 3.14157 -0.00001 -3.14088 0.00052 0.00019 -3.14159 3.14102 -0.00038 -0.00016 -3.14156 0.00001 -3.14158 -3.14158 0.00002 -3.14157 0.00001 0.00001 3.14159 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001641 0.000505 0.005994 0.001819 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.871105e-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 R23 1 2 3 4 5 6 7 7 7 8 8 9 10 11 11 12 12 13 14 15 16 17 17 9 10 13 14 16 18 8 9 10 11 12 14 13 16 19 17 20 15 15 21 18 18 22 1.8028 1.8028 1.8007 1.8007 1.8045 1.804 1.5017 1.4213 1.4213 1.4144 1.4175 1.4149 1.4149 1.4096 1.0946 1.4094 1.0946 1.4071 1.4071 1.0934 1.414 1.4111 1.0943 -DE/DX = 0.0008|-DE/DX = 0.0009|-DE/DX = 0.0014|-DE/DX = 0.0014|-DE/DX = 0.0016|-DE/DX = 0.0014|-DE/DX = -0.0009|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0003|-DE/DX = -0.0011|-DE/DX = -0.0015|-DE/DX = -0.0015|-DE/DX = -0.0005|-DE/DX = -0.0004|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = -0.0016|-DE/DX = -0.0006|-DE/DX = -0.0003 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 A36 8 8 9 7 7 11 1 1 7 2 2 7 8 8 16 8 8 17 3 3 10 4 4 9 13 13 14 5 5 11 12 12 18 6 6 16 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 9 10 10 11 12 12 7 14 14 7 13 13 16 19 19 17 20 20 10 15 15 9 15 15 14 21 21 11 18 18 18 22 22 16 17 17 120.9065 120.9073 118.186 120.0099 120.6164 119.3737 119.2111 119.9882 120.8007 119.2094 119.9896 120.8009 120.3143 120.5641 119.1216 120.25 120.2409 119.5091 121.4813 118.2759 120.2429 121.4816 118.2748 120.2435 119.726 120.1364 120.1376 118.6347 121.2297 120.1356 120.2008 120.5253 119.2739 121.3278 118.9466 119.7257 -DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0007|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0006|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0008|-DE/DX = 0.0004|-DE/DX = 0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = -0.0002|-DE/DX = -0.0005|-DE/DX = 0.0006|-DE/DX = -0.0011|-DE/DX = 0.0006|-DE/DX = 0.0006|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = 0.0004|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0004 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 9 9 10 10 8 8 10 10 8 8 9 9 7 7 12 12 7 7 11 11 1 1 7 7 2 2 7 7 8 8 19 19 8 8 20 20 3 3 10 10 4 4 9 9 5 5 11 11 12 12 22 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 11 12 11 12 1 14 1 14 2 13 2 13 16 19 16 19 17 20 17 20 4 15 4 15 3 15 3 15 5 18 5 18 18 22 18 22 14 21 14 21 13 21 13 21 6 17 6 17 6 16 6 90.1621 -89.8373 -90.0092 89.9915 -0.1722 179.8007 179.9945 -0.0326 0.242 -179.7971 -179.9247 0.0363 -179.9976 -0.0001 0.0017 179.9992 179.9989 -0.0023 -0.0004 -180.0017 0.0278 -180.0068 -179.9448 0.0205 -0.0249 179.9328 180.0145 -0.0279 179.996 0.0006 -0.0016 180.003 -0.0032 179.9999 179.998 0.0011 -180.0262 -0.0281 0.0147 -179.9872 179.9553 -0.0427 -0.0111 -180.0092 0.0036 -179.9994 -180.0011 -0.0042 -179.9975 0.0055 -0.0006 -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|-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 0 0 0 0 356.84639999999985 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1.409552 2.821231 6.019145 6.019756 6.587895 0.000000 4.605096 4.607578 7.361856 7.360336 4.118504 2.776638 3.829523 2.451274 4.688444 4.689316 2.821351 1.409434 6.026735 6.026065 6.595047 2.443212 0.000000 5.010566 5.010652 7.916548 7.916491 2.810925 1.803994 4.335080 2.833363 5.209840 5.209899 2.446929 2.445121 6.593330 6.593275 7.186482 1.413990 1.411100 0.000000 3.841988 3.836664 5.914696 5.918073 2.876304 4.976678 2.745550 2.184800 3.466057 3.464020 1.094615 3.442682 4.561723 4.563222 5.023461 2.164899 3.915872 3.432561 0.000000 3.844725 3.849962 5.926069 5.922746 5.720063 4.945495 2.755505 2.184136 3.473665 3.475701 3.440072 1.094635 4.572442 4.570926 5.032802 3.915837 2.169008 3.433040 4.354203 0.000000 4.965764 4.965762 2.881053 2.881072 8.883218 10.083586 3.944764 5.446487 3.438247 3.438243 6.276794 6.285697 2.172571 2.172580 1.093362 7.664968 7.672172 8.279844 6.027785 6.036805 0.000000 5.344739 5.348529 8.075457 8.073003 4.978495 2.887572 4.713753 3.446082 5.509044 5.510347 3.915638 2.179649 6.802765 6.801728 7.364631 3.430987 1.094328 2.167705 5.010111 2.504459 8.415944 0.000000 0.3511418 0.1345478 0.1098464 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= 214 214 215 219 219 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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= 9870 NPrTT= 46744 LenC2= 7826 LenP2D= 23730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.71D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 215 215 215 215 215 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -3218.59464481231 -3218.60925408162 -0.014609269308 -3218.77449354505 -0.165239463431 -3218.76650308778 0.007990457274 -3218.84986969217 -0.083366604393 -3218.87086001490 -0.020990322734 -3218.87184855549 -0.000988540590 -3218.87191564386 -0.000067088364 -3218.87192537840 -0.000009734538 -3218.87238107960 -0.000455701207 -3218.87238139483 -0.000000315231 -3218.87238109985 0.000000294980 -3218.87238178599 -0.000000686132 -3218.87238179915 -0.000000013164 -3218.87238179972 -0.000000000575 -3218.87238180005 -0.000000000322 -3218.87238180003 0.000000000015 -3218.87238180005 -0.000000000015 -3218.87238180 18 3.210231324364e+03 -1.164532641477e+04 3.205881482738e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906983. IVT= 188514 IEndB= 188514 NGot= 402653184 MDV= 11402110 LenX= 11402110 LenY= 11345973 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.66386305e-01 -9.07627937e-04 -4.52349162e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.015559105 0.026124924 -0.001211967 0.015588642 -0.026284906 -0.001113781 -0.017442826 -0.031590201 0.001374468 -0.017393128 0.031498165 0.001268854 0.022687338 0.000022697 0.031163426 0.039077240 -0.000003854 -0.001845300 -0.013389006 0.000047047 0.001845927 0.013296002 -0.000033579 -0.000488492 -0.008261251 -0.008518966 0.000715829 -0.008355420 0.008657823 0.000503522 -0.003579027 -0.000001342 0.005732748 0.001680820 0.000016432 -0.011691582 0.001333520 0.019132914 -0.000282872 0.001214621 -0.018975757 0.000040779 -0.005316192 -0.000057997 0.000455141 -0.014282024 -0.000033970 -0.011241351 -0.004732016 -0.000026802 -0.009289561 -0.015587229 0.000028364 -0.004263156 -0.000306474 0.000001586 0.003855042 -0.003834309 -0.000003132 -0.003052271 -0.003047125 0.000000795 0.000240466 0.005088740 -0.000000240 -0.002715868 0.039077240 0.012215756 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -3218.89105497880 -3218.89144250645 -0.000387527650 -3218.89134408011 0.000098426341 -3218.89153498379 -0.000190903679 -3218.89153807045 -0.000003086654 -3218.89200491036 -0.000466839914 -3218.89200486574 0.000000044623 -3218.89200448900 0.000000376740 -3218.89200552326 -0.000001034266 -3218.89200555230 -0.000000029034 -3218.89200555271 -0.000000000414 -3218.89200555291 -0.000000000204 -3218.89200555296 -0.000000000044 -3218.89200555294 0.000000000016 -3218.89200555 14 3.208867660405e+03 -1.154943501885e+04 3.158720994436e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397906983. IVT= 188514 IEndB= 188514 NGot= 402653184 MDV= 11402110 LenX= 11402110 LenY= 11345973 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= 27966 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.735603 -100.735600 -100.735072 -100.735072 -100.722283 -100.722007 -10.010556 -10.010540 -10.009620 -10.009615 -9.994045 -9.993730 -9.979587 -9.964347 -9.958688 -9.945998 -9.944464 -9.941588 -9.214552 -9.214534 -9.213956 -9.213943 -9.201263 -9.201002 -7.040836 -7.040833 -7.040228 -7.040227 -7.027384 -7.027152 -7.026425 -7.026421 -7.026004 -7.026001 -7.025741 -7.025737 -7.025010 -7.025009 -7.013242 -7.012949 -7.012548 -7.012291 -0.877859 -0.848730 -0.841072 -0.818246 -0.802006 -0.794014 -0.786190 -0.771617 -0.727480 -0.700382 -0.681900 -0.681754 -0.611648 -0.584639 -0.569414 -0.554964 -0.497953 -0.496119 -0.479532 -0.462896 -0.445290 -0.433752 -0.425806 -0.418212 -0.412786 -0.407966 -0.390821 -0.389727 -0.379809 -0.361487 -0.357293 -0.353712 -0.330967 -0.316788 -0.313829 -0.311966 -0.311552 -0.302160 -0.294560 -0.289487 -0.289080 -0.283249 -0.275553 -0.257205 -0.249974 -0.240921 -0.236246 -0.090821 -0.085827 -0.081547 -0.074802 -0.069550 -0.053015 -0.048049 -0.026992 0.005329 0.016363 0.046516 0.063091 0.090914 0.114005 0.121567 0.135077 0.149363 0.151590 0.154084 0.187004 0.193127 0.200820 0.211447 0.231767 0.251905 0.256627 0.267148 0.273041 0.291719 0.291901 0.306062 0.322784 0.324944 0.326512 0.327950 0.335643 0.338293 0.353265 0.353988 0.356990 0.358505 0.366829 0.369775 0.373745 0.382154 0.393354 0.401184 0.406765 0.419073 0.440580 0.451805 0.472337 0.477888 0.480316 0.488600 0.499644 0.509319 0.526083 0.540871 0.545899 0.562538 0.588838 0.603222 0.618776 0.620352 0.637282 0.645384 0.649018 0.657424 0.659993 0.664946 0.678666 0.696377 0.703937 0.705694 0.706311 0.730008 0.742446 0.745764 0.770301 0.789074 0.813203 0.827844 0.859488 0.865100 0.877044 0.911656 0.920475 0.925566 0.933580 0.963672 0.994978 1.012220 1.025873 1.030460 1.122313 1.130171 1.140447 1.173446 1.185366 1.204023 1.216796 1.293708 1.331846 1.432346 5.835434 5.835811 5.838989 5.841015 5.843118 5.845817 5.861483 5.870028 5.875269 5.876961 5.879814 5.881736 5.891899 5.895793 5.904629 5.940787 5.946272 5.953234 8.681512 8.736456 8.788293 8.890367 8.899892 8.913217 22.184651 22.368332 22.488258 22.512747 22.538703 22.579584 22.615464 22.619188 22.639843 22.655119 22.749209 22.754538 217.573910 217.634201 217.693429 217.802133 217.812742 217.835519 137.016828 137.016833 137.016797 137.016817 137.016848 137.016836 15.954177 15.956010 15.955299 15.955676 15.956173 15.955520 15.953776 15.953691 15.954471 15.953737 15.954730 15.954685 21.398242 21.398198 21.398380 21.398344 21.398163 21.398137 20.478480 20.478483 20.478614 20.478625 20.478620 20.478578 20.497880 20.497887 20.497688 20.497737 20.498283 20.498286 20.498502 20.498506 20.497703 20.497712 20.498136 20.498115 1.821634 1.929488 2.402026 2.428925 2.914636 2.759614 2.329356 2.481267 2.227148 1.971453 2.502094 2.101831 1.721133 1.534246 2.104039 1.812756 1.650540 1.369813 1.622965 1.346066 1.980630 2.059676 2.180336 1.621631 1.446901 1.317651 1.827749 1.656189 1.709731 1.609162 1.895274 1.509773 1.864447 2.199142 1.824244 1.921249 2.278068 2.283190 2.279574 2.219619 2.554487 2.496432 2.543626 1.817223 1.582773 2.038558 1.889262 1.626516 1.783873 2.682970 1.661206 1.575054 2.648603 2.750404 3.073398 2.960304 2.906355 2.015079 1.872404 1.276801 1.066582 1.525890 1.364801 1.197166 1.108462 1.732080 1.271673 1.153617 1.325930 1.964350 1.314282 1.573160 1.384371 1.273538 1.538632 1.669202 1.497879 1.920939 1.463513 2.465932 1.755922 2.155955 1.830895 2.004597 1.574417 1.739838 2.310865 2.330449 1.550503 1.921965 2.147005 1.549954 1.916954 2.014633 2.366023 2.154023 1.706765 1.803217 2.912276 2.014801 2.497143 2.373200 2.591362 2.810504 2.099578 2.797387 2.045731 2.708001 3.324399 2.742255 2.973584 3.082397 3.082674 3.196248 2.969352 3.062341 3.157654 3.182509 2.731052 2.722222 3.239920 2.847902 3.196441 2.879242 2.783823 2.723438 2.692160 2.985733 2.693624 3.138080 3.125672 3.087710 2.846703 3.109854 2.959392 2.963522 3.066572 3.185315 3.088479 2.981221 3.127122 3.314886 3.900001 3.384056 3.023885 3.343810 3.226711 3.533858 4.147003 2.826696 3.651929 3.125991 16.522757 16.520093 16.516934 16.522506 16.520988 16.519923 16.575507 16.512742 16.579435 16.515062 16.517522 16.572172 16.579639 16.575835 16.578987 16.512205 16.516855 16.502407 34.819802 34.839002 34.869425 34.908325 34.910091 34.942907 57.407953 57.403453 57.406983 57.409475 57.408959 57.407530 57.395404 57.399856 57.390760 57.396371 57.380845 57.389209 561.806099 561.860881 561.938705 562.050537 562.060293 562.093682 3.208867660405D+03 PT809S Fri Jun 2 20:35:38 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H H 0.064723 0.064872 0.046885 0.046745 0.030410 0.036840 0.632045 0.303316 -0.367964 -0.368285 -0.317354 -0.351062 -0.128875 -0.128487 -0.221132 -0.091606 -0.183495 -0.150941 0.274584 0.257249 0.287723 0.263809 0.00000 -100.72201 -10.01056 -10.01054 -10.00962 -10.00962 -9.99404 -9.99373 -9.97959 -9.96435 -9.95869 -9.94600 -9.94446 -9.94159 -9.21455 -9.21453 -9.21396 -9.21394 -9.20126 -9.20100 -7.04084 -7.04083 -7.04023 -7.04023 -7.02738 -7.02715 -7.02643 -7.02642 -7.02600 -7.02600 -7.02574 -7.02574 -7.02501 -7.02501 -7.01324 -7.01295 -7.01255 -7.01229 -0.87786 -0.84873 -0.84107 -0.81825 -0.80201 -0.79401 -0.78619 -0.77162 -0.72748 -0.70038 -0.68190 -0.68175 -0.61165 -0.58464 -0.56941 -0.55496 -0.49795 -0.49612 -0.47953 -0.46290 -0.44529 -0.43375 -0.42581 -0.41821 -0.41279 -0.40797 -0.39082 -0.38973 -0.37981 -0.36149 -0.35729 -0.35371 -0.33097 -0.31679 -0.31383 -0.31197 -0.31155 -0.30216 -0.29456 -0.28949 -0.28908 -0.28325 -0.27555 -0.25721 -0.24997 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10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 6 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 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 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74385 1.22399 0.97511 1.00934 1.09667 0.92304 1.79835 1.78651 1.80223 0.22728 0.22839 0.22743 0.87190 0.71900 0.91564 0.82990 0.63167 0.95105 0.74385 1.22399 0.97511 1.00934 1.09667 0.92304 1.79835 1.78651 1.80224 0.22728 0.22839 0.22743 0.87190 0.71894 0.91570 0.82988 0.63159 0.95112 0.74385 1.22399 0.97495 1.00972 1.09533 0.92250 1.79723 1.78749 1.80249 0.22750 0.22828 0.22761 0.85625 0.73171 0.91705 0.82236 0.65115 0.96253 0.74385 1.22399 0.97495 1.00972 1.09533 0.92250 1.79723 1.78748 1.80250 0.22750 0.22828 0.22761 0.85625 0.73164 0.91711 0.82236 0.65107 0.96263 0.74384 1.22400 0.97486 1.00984 1.09365 0.92263 1.79743 1.80247 1.78742 0.22745 0.22767 0.22842 0.85876 0.91619 0.72967 0.83488 0.96718 0.65656 0.74384 1.22400 0.97483 1.00992 1.09340 0.92097 1.78134 1.80242 1.80356 0.22888 0.22769 0.22697 0.65218 0.91536 0.93705 0.54241 0.96697 0.94351 1.17434 0.81381 0.75080 0.39153 0.91338 0.88547 0.80209 -0.11947 -0.38620 0.22385 1.17434 0.81392 0.74887 0.44335 0.88045 0.80079 0.92130 -0.15617 0.24504 -0.17382 1.17443 0.81381 0.73385 0.74995 0.88651 0.81521 0.84840 0.00797 0.03516 0.25230 1.17443 0.81381 0.73385 0.74994 0.88651 0.81519 0.84843 0.00795 0.03515 0.25233 1.17437 0.81395 0.75279 0.54080 0.89486 0.77377 0.94818 -0.00269 0.21385 0.20308 1.17439 0.81402 0.75437 0.54748 0.91724 0.76205 0.93066 0.07440 0.22729 0.14030 1.17442 0.81393 0.74066 0.65518 0.88623 0.82501 0.84384 -0.08673 -0.00784 0.24347 1.17442 0.81393 0.74066 0.65519 0.88623 0.82496 0.84387 -0.08677 -0.00785 0.24349 1.17435 0.81403 0.75128 0.53587 0.95717 0.88136 0.78694 0.17155 -0.05413 0.20702 1.17445 0.81394 0.74239 0.66438 0.89748 0.84052 0.81139 -0.01278 0.24417 -0.12006 1.17438 0.81408 0.75514 0.51575 0.91657 0.76878 0.92915 -0.01038 0.22538 0.09442 1.17446 0.81394 0.74234 0.68363 0.77291 0.83764 0.93570 -0.03551 0.24495 -0.05602 0.50907 0.21813 0.51271 0.23344 0.50481 0.20580 0.50984 0.22835 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H H 0.038648 0.038667 0.018019 0.018000 -0.002915 0.004695 0.550408 0.301933 -0.317597 -0.317595 -0.312954 -0.342195 -0.088177 -0.088140 -0.225451 -0.055887 -0.183270 -0.114030 0.272800 0.253847 0.289391 0.261805 0.00000 -7.86224436e-01 2.68240702e-04 -5.16549886e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9984 0.0007 -1.3129 2.3911 -148.1610 -150.8399 -138.8935 0.0032 -4.9329 -0.0006 -2.1962 -4.8751 7.0713 0.0032 -4.9329 -0.0006 -82.4799 0.0704 -47.9854 7.4782 0.0423 -24.1605 9.4733 0.0305 -10.7174 -0.0104 -8085.3565 -2581.2563 -814.7074 0.6185 -148.3556 0.6007 1.4529 -113.9292 1.5402 -1820.0946 -1487.0708 -596.5913 0.4899 -28.5203 0.2178 0 -3218.8920056 3.481E-9 0.001151 -1.6328315,-3.6245265,5.257358,0.0023755,-3.6675063,-0.0004224 C01 [X(C12H4Cl6)] -0.7862244 0.0002682 -0.5165499 @ 0.000521165 0.000671828 -0.000031493 0.000517510 -0.000681788 -0.000070137 -0.000811800 -0.001138188 0.000041124 -0.000801856 0.001128425 0.000071967 0.000777868 -0.000002344 0.001451020 0.001384040 0.000000396 -0.000294647 0.001419361 0.000002162 -0.000166780 0.000628736 0.000000195 -0.000951049 -0.002232568 -0.001241340 0.000159544 -0.002229847 0.001250130 0.000240810 -0.000321792 0.000002156 0.001378882 -0.000748412 -0.000004129 0.000734909 0.003000473 0.002206429 -0.000183039 0.002981734 -0.002196859 -0.000260407 -0.001863171 -0.000003110 0.000141752 -0.000677931 0.000008888 -0.003684110 0.000859374 0.000004401 -0.000410724 -0.002910315 -0.000007670 0.001609061 0.000134146 -0.000000763 -0.000411345 0.000004032 0.000000792 0.000320932 0.000417650 0.000000963 -0.000030241 -0.000048395 -0.000000574 0.000343972 356.84639999999985 AuxInfo=1/0/N:12,17,11,15,8,18,16,13,14,7,10,9,6,5,3,4,2,1/E:(8,9)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s2s7;s8;s8;s3s10;s4s9;s13s14;s5s11;s12;s6s16s17;s11;s12;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000063079 EM64L-G09RevD.01 2-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H4Cl6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 356.84639999999985 0 1 AuxInfo=1/0/N:12,17,11,15,8,18,16,13,14,7,10,9,6,5,3,4,2,1/E:(8,9)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s2s7;s8;s8;s3s10;s4s9;s13s14;s5s11;s12;s6s16s17;s11;s12;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9102.inp" -scrdir="/scratch/" chk=000063079-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 000063079 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 35 35 35 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 12.0000000 12.0000000 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 3 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.003671 0.001154 0.016005 0.005645 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -7.049015e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1962.9543093437 236 520 236 89 89 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 22 22 22 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 0 356.84639999999985 AuxInfo=1/0/N:12,17,11,15,8,18,16,13,14,7,10,9,6,5,3,4,2,1/E:(8,9)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s2s7;s8;s8;s3s10;s4s9;s13s14;s5s11;s12;s6s16s17;s11;s12;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.565184 0.000000 6.420405 3.256463 0.000000 3.256455 6.420412 5.501547 0.000000 5.853622 5.849258 8.529364 8.532285 0.000000 6.587193 6.587381 9.628361 9.628230 3.287519 0.000000 2.787688 2.787647 4.135623 4.135653 5.289776 6.138855 0.000000 3.085674 3.085641 5.351047 5.351066 4.098345 4.637134 1.501727 0.000000 1.802795 4.101620 4.617744 2.811687 6.046059 6.976268 1.421317 2.543222 0.000000 4.101656 1.802774 2.811656 4.617773 6.044618 6.976361 1.421317 2.543231 2.438986 0.000000 3.662853 3.659701 6.094189 6.096039 2.771428 4.120549 2.525963 1.414422 3.410958 3.409799 0.000000 3.667206 3.670308 6.104036 6.102213 4.625429 4.096479 2.536280 1.417496 3.419227 3.420408 2.444738 0.000000 4.620200 2.793191 1.800676 4.078228 7.299763 8.372733 2.466096 3.844359 2.817417 1.414908 4.685106 4.694958 0.000000 2.793184 4.620171 4.078203 1.800712 7.300917 8.372646 2.466087 3.844345 1.414900 2.817409 4.685919 4.694111 2.433742 0.000000 4.106149 4.106147 2.760937 2.760951 7.853519 8.990230 2.851401 4.353125 2.446890 2.446893 5.208557 5.217704 1.407070 1.407066 0.000000 4.601649 4.599190 7.353782 7.355283 1.804483 2.811812 3.822749 2.449498 4.682469 4.681651 1.409552 2.821231 6.019145 6.019755 6.587894 0.000000 4.605096 4.607578 7.361856 7.360336 4.118504 2.776638 3.829523 2.451274 4.688444 4.689316 2.821351 1.409434 6.026735 6.026065 6.595047 2.443212 0.000000 5.010566 5.010652 7.916548 7.916492 2.810926 1.803994 4.335080 2.833364 5.209841 5.209899 2.446929 2.445122 6.593330 6.593275 7.186482 1.413990 1.411100 0.000000 3.841988 3.836664 5.914697 5.918073 2.876304 4.976677 2.745550 2.184800 3.466057 3.464020 1.094616 3.442683 4.561723 4.563222 5.023461 2.164899 3.915873 3.432561 0.000000 3.844725 3.849963 5.926070 5.922746 5.720063 4.945495 2.755505 2.184136 3.473665 3.475701 3.440072 1.094634 4.572442 4.570926 5.032802 3.915837 2.169007 3.433040 4.354203 0.000000 4.965764 4.965762 2.881054 2.881072 8.883218 10.083586 3.944764 5.446487 3.438246 3.438243 6.276794 6.285697 2.172571 2.172581 1.093363 7.664968 7.672172 8.279844 6.027786 6.036806 0.000000 5.344739 5.348529 8.075457 8.073002 4.978495 2.887572 4.713753 3.446082 5.509045 5.510347 3.915638 2.179649 6.802764 6.801728 7.364630 3.430986 1.094328 2.167705 5.010111 2.504459 8.415944 0.000000 C12H4Cl6 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 0 356.84639999999985 AuxInfo=1/0/N:12,17,11,15,8,18,16,13,14,7,10,9,6,5,3,4,2,1/E:(8,9)(11,12)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:22ClClClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHH/rB:;;;;;;s7;s1s7;s2s7;s8;s8;s3s10;s4s9;s13s14;s5s11;s12;s6s16s17;s11;s12;s15;s17;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.3511417 0.1345478 0.1098464 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= 9870 NPrTT= 46744 LenC2= 7826 LenP2D= 23730. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 3.71D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 215 215 215 215 215 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -3218.65424347299 -3218.65916208498 -0.004918611989 -3218.79312347359 -0.133961388612 -3218.80175661585 -0.008633142258 -3218.88815909577 -0.086402479928 -3218.89056315834 -0.002404062569 -3218.89150050744 -0.000937349093 -3218.89153938198 -0.000038874546 -3218.89154583938 -0.000006457399 -3218.89200547147 -0.000459632087 -3218.89200582826 -0.000000356796 -3218.89200553513 0.000000293137 -3218.89200609342 -0.000000558296 -3218.89200610539 -0.000000011970 -3218.89200610562 -0.000000000226 -3218.89200610573 -0.000000000110 -3218.89200610569 0.000000000043 -3218.89200610573 -0.000000000045 -3218.89200611 18 3.208867607056e+03 -1.154943472048e+04 3.158720797976e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907359. IVT= 188890 IEndB= 188890 NGot= 402653184 MDV= 11401734 LenX= 11401734 LenY= 11345597 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= 27966 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 402652724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397725541. 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= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.90D-14 1.45D-09 XBig12= 4.74D+02 1.06D+01. AX will form 66 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 66 vectors produced by pass 1 Test12= 1.90D-14 1.45D-09 XBig12= 6.77D+01 1.57D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 66 vectors produced by pass 2 Test12= 1.90D-14 1.45D-09 XBig12= 7.26D-01 1.91D-01. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 66 vectors produced by pass 3 Test12= 1.90D-14 1.45D-09 XBig12= 2.27D-03 6.16D-03. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 66 vectors produced by pass 4 Test12= 1.90D-14 1.45D-09 XBig12= 1.04D-06 2.11D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 29 vectors produced by pass 5 Test12= 1.90D-14 1.45D-09 XBig12= 1.77D-10 2.04D-06. 3 vectors produced by pass 6 Test12= 1.90D-14 1.45D-09 XBig12= 2.90D-14 2.19D-08. 1 vectors produced by pass 7 Test12= 1.90D-14 1.45D-09 XBig12= 1.14D-16 1.57D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 363 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.503 -0.005 181.450 2.553 0.054 124.355 443.548 -0.024 349.279 2.910 0.153 238.869 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1490.900S Fri Jun 2 20:42:40 2017 -100.73560 -100.73560 -100.73507 -100.73507 -100.72228 -100.72201 -10.01056 -10.01054 -10.00962 -10.00962 -9.99404 -9.99373 -9.97959 -9.96435 -9.95869 -9.94600 -9.94446 -9.94159 -9.21455 -9.21453 -9.21396 -9.21394 -9.20126 -9.20100 -7.04084 -7.04083 -7.04023 -7.04023 -7.02738 -7.02715 -7.02643 -7.02642 -7.02601 -7.02600 -7.02574 -7.02574 -7.02501 -7.02501 -7.01324 -7.01295 -7.01255 -7.01229 -0.87786 -0.84873 -0.84107 -0.81825 -0.80201 -0.79401 -0.78619 -0.77162 -0.72748 -0.70038 -0.68190 -0.68175 -0.61165 -0.58464 -0.56942 -0.55496 -0.49795 -0.49612 -0.47953 -0.46290 -0.44529 -0.43375 -0.42581 -0.41821 -0.41279 -0.40797 -0.39082 -0.38973 -0.37981 -0.36149 -0.35729 -0.35371 -0.33097 -0.31679 -0.31383 -0.31197 -0.31155 -0.30216 -0.29456 -0.28949 -0.28908 -0.28325 -0.27555 -0.25721 -0.24998 -0.24092 -0.23625 -0.09082 -0.08583 -0.08155 -0.07480 -0.06955 -0.05301 -0.04805 -0.02699 0.00533 0.01636 0.04652 0.06309 0.09091 0.11401 0.12157 0.13508 0.14936 0.15159 0.15409 0.18701 0.19312 0.20082 0.21145 0.23174 0.25191 0.25661 0.26715 0.27304 0.29172 0.29190 0.30606 0.32278 0.32494 0.32652 0.32795 0.33565 0.33829 0.35327 0.35399 0.35699 0.35851 0.36684 0.36979 0.37375 0.38215 0.39335 0.40119 0.40677 0.41908 0.44058 0.45181 0.47234 0.47789 0.48031 0.48859 0.49965 0.50931 0.52609 0.54087 0.54591 0.56254 0.58884 0.60323 0.61877 0.62035 0.63729 0.64538 0.64902 0.65743 0.65999 0.66495 0.67867 0.69637 0.70394 0.70569 0.70631 0.73000 0.74244 0.74576 0.77030 0.78907 0.81320 0.82784 0.85949 0.86511 0.87703 0.91166 0.92047 0.92557 0.93358 0.96367 0.99497 1.01222 1.02588 1.03045 1.12233 1.13017 1.14045 1.17344 1.18535 1.20402 1.21681 1.29371 1.33185 1.43235 5.83543 5.83582 5.83900 5.84102 5.84312 5.84581 5.86148 5.87004 5.87527 5.87696 5.87982 5.88174 5.89190 5.89579 5.90463 5.94078 5.94627 5.95323 8.68151 8.73645 8.78829 8.89037 8.89989 8.91322 22.18465 22.36833 22.48826 22.51275 22.53870 22.57958 22.61546 22.61919 22.63984 22.65512 22.74921 22.75454 217.57391 217.63420 217.69343 217.80213 217.81274 217.83552 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 22 Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C H H H H 0.038662 0.038682 0.018025 0.018005 -0.002908 0.004684 0.550473 0.301970 -0.317627 -0.317622 -0.313003 -0.342169 -0.088191 -0.088156 -0.225454 -0.055901 -0.183287 -0.114025 0.272804 0.253839 0.289390 0.261808 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl Cl C C C C C C C C C C C C 0.038662 0.038682 0.018025 0.018005 -0.002908 0.004684 0.550473 0.301970 -0.317627 -0.317622 -0.040198 -0.088330 -0.088191 -0.088156 0.063936 -0.055901 0.078521 -0.114025 0.00000 8.00800092e-01 -9.29568377e-04 -4.93776103e-01 2.60502933e+02 -5.24601672e-03 1.81450072e+02 2.55311268e+00 5.38648392e-02 1.24355475e+02 -6.1494 0.0009 0.0019 0.0023 2.4619 4.8452 5.1375 34.3968 38.7413 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 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|A|A|A -3.4701 34.3826 38.7400 64.3080 98.9580 115.9472 144.9457 161.2079 183.6802 185.2466 188.0420 199.4739 247.3989 281.3556 303.0257 325.0950 329.1743 329.5743 369.0838 423.5246 436.7192 461.6898 507.7008 524.8277 572.9165 573.4090 593.6471 653.7036 656.4880 702.3319 716.1034 753.4526 814.7572 824.3534 841.2642 865.7536 892.5981 957.0218 1001.6789 1022.8167 1115.2739 1123.0719 1147.9012 1158.7427 1229.3713 1253.4528 1330.2771 1342.2784 1364.9612 1373.1051 1378.6191 1463.0843 1543.7505 1553.3891 1556.5907 1595.9967 3150.4366 3159.6601 3170.7539 3176.4302 12.3252 23.6008 18.8539 34.2530 15.0552 6.9402 18.5046 10.6258 31.1232 7.3170 28.5988 31.5320 19.3277 7.9451 21.0349 7.2747 28.4873 12.7439 7.0362 7.5706 3.2276 13.3427 6.6443 9.9026 7.1330 4.7203 12.0679 7.8167 7.2581 8.9092 3.6223 8.1321 9.9022 1.4219 8.5124 1.4246 1.4539 1.3513 7.0949 6.1508 2.6495 4.3284 1.4527 1.5577 3.7678 1.5324 11.8681 4.8542 4.7089 3.2532 4.7295 3.2057 7.9201 11.1821 8.0715 6.8217 1.0887 1.0928 1.0977 1.0932 0.0001 0.0164 0.0167 0.0835 0.0869 0.0550 0.2291 0.1627 0.6187 0.1479 0.5958 0.7392 0.6970 0.3706 1.1380 0.4530 1.8187 0.8156 0.5647 0.8001 0.3627 1.6757 1.0091 1.6071 1.3795 0.9144 2.5057 1.9681 1.8430 2.5893 1.0944 2.7200 3.8729 0.5693 3.5495 0.6291 0.6825 0.7292 4.1943 3.7912 1.9416 3.2166 1.1278 1.2323 3.3551 1.4185 12.3742 5.1530 5.1691 3.6138 5.2961 4.0431 11.1208 15.8976 11.5227 10.2379 6.3665 6.4278 6.5021 6.4990 0.1554 0.0019 0.0314 0.0000 0.2698 0.5983 0.1629 0.1869 0.0381 0.0004 0.0155 0.0205 0.4185 1.4786 0.0463 1.7759 0.0102 0.0496 5.6407 0.3309 6.4610 34.0940 2.0505 0.3391 14.4675 4.7770 0.0027 53.7930 8.1108 12.2567 28.0814 4.4940 2.9543 15.2696 37.9472 19.6266 5.2951 0.7480 23.6185 101.9860 16.8965 39.9016 0.3335 46.0635 11.3591 10.5267 1.1549 5.7175 44.8543 150.2558 32.3128 61.2553 12.5006 6.2470 16.6124 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