Gaussian 09 GINC-KIMIK2124 CBGUSER 000091674 EM64L-G09RevD.01 18-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 285.94039999999984 0 1 AuxInfo=1/0/N:15,10,16,9,11,12,6,14,13,7,8,5,4,3,1,2/E:(5,6)(10,11)(15,16)/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:22ClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s5;s6;s6;s7;s8;s3s11s12;s4s9;s10;s14s15;s9;s10;s11;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-452.inp" -scrdir="/scratch/" chk=000091674.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 000091674 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 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 5 5 6 6 7 8 9 9 10 10 11 11 12 12 14 15 15 16 7 8 13 14 6 7 8 9 10 11 12 14 17 15 18 13 19 13 20 16 16 21 22 1.7309 1.731 1.7211 1.7211 1.4468 1.3991 1.3991 1.3949 1.395 1.395 1.3949 1.3949 1.0884 1.395 1.0874 1.395 1.088 1.395 1.088 1.3949 1.395 1.086 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 6 6 7 5 5 9 1 1 5 2 2 5 6 6 14 6 6 15 7 7 13 8 8 13 3 3 11 4 4 9 10 10 16 14 14 15 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 14 14 14 15 15 15 16 16 16 7 8 8 9 10 10 5 11 11 5 12 12 14 17 17 15 18 18 13 19 19 13 20 20 11 12 12 9 16 16 16 21 21 15 22 22 120.2975 120.2982 119.4043 120.0231 119.9647 120.0122 121.9535 117.7352 120.3111 121.9425 117.7643 120.2928 119.9928 120.1383 119.8689 119.9864 120.9572 119.0564 119.9841 120.1873 119.8286 120.0038 120.1794 119.8167 120.0088 119.9872 120.0038 120.0345 119.9597 120.0058 120.0047 119.9957 119.9997 119.9981 120.8167 119.1852 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 9 9 1 1 5 5 2 2 5 5 6 6 17 17 6 6 18 18 7 7 19 19 8 8 20 20 4 4 9 9 10 10 21 21 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 16 9 10 9 10 1 11 1 11 2 12 2 12 14 17 14 17 15 18 15 18 13 19 13 19 13 20 13 20 4 16 4 16 16 21 16 21 3 12 3 12 3 11 3 11 15 22 15 22 14 22 14 22 -89.9696 89.9984 90.0535 -89.9785 0.1952 -179.968 -179.8278 0.0091 0.2011 179.9921 -179.776 0.015 179.987 -0.0154 0.019 -179.9834 179.9987 0.0149 -0.0332 179.9829 179.8197 -0.1544 -0.0239 -179.998 179.7752 -0.1416 -0.0243 -179.9412 179.9916 0.0095 -0.006 -179.9881 0.019 -179.9826 -179.9968 0.0016 179.8786 0.0146 -0.1472 179.9888 -179.8546 0.0094 0.0626 179.9266 179.9942 0.003 -0.0238 179.9851 0.0095 -179.9992 -179.9889 0.0024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 7750 NPrTT= 37478 LenC2= 6612 LenP2D= 20918. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 4.44D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01469 0.01894 0.01943 0.02108 0.02126 0.02130 0.02144 0.02155 0.02155 0.02155 0.02155 0.02155 0.02155 0.02155 0.02155 0.02156 0.02156 0.02156 0.02156 0.14729 0.16000 0.16000 0.16000 0.16003 0.16019 0.16055 0.22012 0.23508 0.23516 0.23576 0.24764 0.25000 0.25000 0.25000 0.25000 0.25011 0.25034 0.27855 0.32411 0.32894 0.33472 0.35006 0.35041 0.35077 0.35131 0.35211 0.35289 0.39032 0.42269 0.42281 0.42451 0.42501 0.45917 0.46213 0.46381 0.46460 0.46464 0.46472 0.46494 0.49987 RFO step: Lambda=-4.39131866D-06. 1 2 0.00086613 0.00000031 0.00000024 0.00000015 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 3.43489 3.43488 3.43147 3.44692 2.83696 2.68343 2.68345 2.67794 2.67818 2.66305 2.66305 2.65867 2.06711 2.66872 2.06885 2.65876 2.06396 2.65876 2.06395 2.66135 2.67146 2.06946 2.06715 2.13408 2.13412 2.01498 2.08893 2.10287 2.09138 2.08093 2.04654 2.15571 2.08096 2.04651 2.15572 2.07506 2.10596 2.10216 2.09547 2.08912 2.09859 2.05456 2.11018 2.11844 2.05455 2.11019 2.11845 2.07617 2.07617 2.13084 2.07259 2.07692 2.13367 2.10630 2.09485 2.08204 2.06448 2.10390 2.11480 -1.57030 1.57127 1.57085 -1.57076 0.00040 -3.14143 -3.14078 0.00058 -0.00054 3.14101 3.14063 -0.00100 3.14153 -0.00007 -0.00004 3.14154 -3.14157 0.00004 0.00000 -3.14158 3.14137 0.00023 0.00001 -3.14113 -3.14082 -0.00020 0.00081 3.14143 -3.14155 0.00005 0.00005 -3.14154 0.00003 -3.14157 -3.14157 0.00000 3.14159 -0.00023 -0.00046 3.14090 3.14121 -0.00015 0.00059 -3.14077 3.14159 0.00001 -0.00001 -3.14159 -0.00003 3.14155 3.14158 -0.00003 -0.00011 -0.00011 -0.00012 0.00016 -0.00120 -0.00031 -0.00031 -0.00005 -0.00034 -0.00013 -0.00013 -0.00028 -0.00014 -0.00015 -0.00007 -0.00016 -0.00011 -0.00016 -0.00011 -0.00041 -0.00007 -0.00011 -0.00012 -0.00001 -0.00002 0.00003 0.00007 -0.00004 -0.00003 0.00015 -0.00020 0.00004 0.00015 -0.00019 0.00004 -0.00015 0.00006 0.00009 0.00013 0.00003 -0.00016 -0.00010 0.00010 0.00000 -0.00010 0.00010 0.00000 -0.00004 -0.00005 0.00009 -0.00007 -0.00016 0.00024 -0.00013 0.00002 0.00011 -0.00006 0.00013 -0.00006 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00109 0.00109 0.00112 0.00133 -0.00045 -0.00022 -0.00022 -0.00004 -0.00020 -0.00015 -0.00015 -0.00030 -0.00021 -0.00017 -0.00012 -0.00020 -0.00022 -0.00020 -0.00022 -0.00032 -0.00001 -0.00005 -0.00019 0.00028 0.00028 -0.00055 -0.00013 -0.00010 0.00023 -0.00027 -0.00031 0.00058 -0.00027 -0.00032 0.00058 -0.00059 0.00030 0.00029 0.00003 -0.00008 0.00005 -0.00062 0.00030 0.00032 -0.00062 0.00030 0.00032 -0.00031 -0.00031 0.00063 -0.00035 -0.00037 0.00072 -0.00001 -0.00002 0.00003 -0.00037 0.00012 0.00026 0.00007 0.00006 -0.00002 -0.00003 -0.00008 -0.00013 0.00000 -0.00005 0.00019 0.00007 0.00011 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00007 0.00003 -0.00007 -0.00004 0.00005 0.00008 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00010 -0.00003 -0.00006 0.00001 0.00004 -0.00003 0.00001 -0.00006 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00100 -0.00100 -0.00101 -0.00029 -0.00265 -0.00044 -0.00045 0.00002 -0.00051 -0.00008 -0.00008 -0.00030 -0.00022 -0.00011 -0.00009 -0.00011 -0.00011 -0.00012 -0.00011 -0.00060 -0.00007 -0.00024 -0.00018 -0.00020 -0.00022 0.00043 0.00042 -0.00007 -0.00035 0.00080 -0.00057 -0.00024 0.00078 -0.00054 -0.00024 -0.00020 0.00002 0.00019 0.00067 0.00029 -0.00096 0.00005 0.00031 -0.00036 0.00005 0.00030 -0.00036 0.00003 0.00002 -0.00005 -0.00003 -0.00040 0.00043 -0.00054 0.00000 0.00053 0.00000 0.00064 -0.00063 0.00036 0.00034 -0.00013 -0.00015 -0.00052 -0.00021 -0.00006 0.00025 0.00038 0.00079 -0.00009 0.00032 0.00000 0.00000 0.00002 0.00002 0.00003 0.00001 0.00001 -0.00001 -0.00024 0.00017 -0.00055 -0.00014 -0.00016 0.00008 -0.00057 -0.00032 0.00003 -0.00003 0.00003 -0.00004 -0.00003 -0.00001 -0.00001 0.00001 0.00041 0.00028 0.00001 -0.00012 0.00011 0.00024 -0.00013 0.00000 -0.00005 -0.00005 0.00002 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00009 0.00009 0.00011 0.00104 -0.00310 -0.00065 -0.00067 -0.00001 -0.00071 -0.00023 -0.00023 -0.00060 -0.00043 -0.00027 -0.00020 -0.00032 -0.00033 -0.00032 -0.00033 -0.00092 -0.00008 -0.00029 -0.00037 0.00007 0.00005 -0.00013 0.00030 -0.00017 -0.00012 0.00053 -0.00088 0.00034 0.00052 -0.00086 0.00034 -0.00079 0.00032 0.00048 0.00070 0.00021 -0.00091 -0.00057 0.00061 -0.00004 -0.00056 0.00060 -0.00004 -0.00028 -0.00029 0.00057 -0.00038 -0.00077 0.00115 -0.00055 -0.00001 0.00056 -0.00038 0.00075 -0.00038 0.00043 0.00040 -0.00016 -0.00018 -0.00060 -0.00034 -0.00006 0.00020 0.00057 0.00086 0.00002 0.00031 0.00000 0.00000 0.00002 0.00003 0.00003 0.00001 0.00000 -0.00001 -0.00022 0.00014 -0.00048 -0.00011 -0.00023 0.00005 -0.00051 -0.00024 0.00002 -0.00003 0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00032 0.00025 -0.00005 -0.00011 0.00015 0.00022 -0.00012 -0.00006 -0.00004 -0.00004 0.00001 0.00001 0.00002 0.00002 0.00000 0.00000 3.43498 3.43498 3.43158 3.44796 2.83385 2.68278 2.68278 2.67792 2.67747 2.66282 2.66282 2.65807 2.06668 2.66845 2.06865 2.65844 2.06362 2.65844 2.06362 2.66043 2.67138 2.06917 2.06678 2.13416 2.13417 2.01485 2.08923 2.10270 2.09126 2.08147 2.04566 2.15606 2.08147 2.04565 2.15607 2.07426 2.10628 2.10264 2.09617 2.08933 2.09768 2.05399 2.11079 2.11840 2.05398 2.11079 2.11841 2.07589 2.07588 2.13142 2.07221 2.07615 2.13482 2.10575 2.09483 2.08260 2.06411 2.10466 2.11442 -1.56987 1.57168 1.57070 -1.57095 -0.00021 3.14141 -3.14084 0.00078 0.00002 -3.14132 3.14065 -0.00069 3.14153 -0.00007 -0.00002 3.14157 -3.14154 0.00005 0.00001 -3.14159 3.14115 0.00037 -0.00047 -3.14125 -3.14105 -0.00015 0.00029 3.14119 -3.14153 0.00002 0.00006 -3.14157 0.00001 -3.14158 -3.14158 0.00002 -3.14128 0.00002 -0.00051 3.14079 3.14136 0.00006 0.00047 -3.14083 3.14155 -0.00003 0.00000 -3.14158 -0.00001 3.14157 3.14158 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001197 0.000155 0.002821 0.000866 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.763703e-06 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 5 5 6 6 7 8 9 9 10 10 11 11 12 12 14 15 15 16 7 8 13 14 6 7 8 9 10 11 12 14 17 15 18 13 19 13 20 16 16 21 22 1.8177 1.8177 1.8159 1.824 1.5013 1.42 1.42 1.4171 1.4172 1.4092 1.4092 1.4069 1.0939 1.4122 1.0948 1.407 1.0922 1.407 1.0922 1.4083 1.4137 1.0951 1.0939 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0012|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 6 6 7 5 5 9 1 1 5 2 2 5 6 6 14 6 6 15 7 7 13 8 8 13 3 3 11 4 4 9 10 10 16 14 14 15 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 14 14 14 15 15 15 16 16 16 7 8 8 9 10 10 5 11 11 5 12 12 14 17 17 15 18 18 13 19 19 13 20 20 11 12 12 9 16 16 16 21 21 15 22 22 122.2739 122.2761 115.4499 119.687 120.4856 119.8275 119.2287 117.2579 123.5134 119.23 117.2561 123.5139 118.8921 120.6628 120.4451 120.0617 119.698 120.2403 117.7176 120.9046 121.3778 117.7168 120.9048 121.3784 118.956 118.9557 122.0884 118.7506 118.999 122.2504 120.6821 120.026 119.292 118.2862 120.5448 121.169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 9 9 1 1 5 5 2 2 5 5 6 6 17 17 6 6 18 18 7 7 19 19 8 8 20 20 4 4 9 9 10 10 21 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 13 13 13 13 16 16 16 16 16 16 16 9 10 9 10 1 11 1 11 2 12 2 12 14 17 14 17 15 18 15 18 13 19 13 19 13 20 13 20 4 16 4 16 16 21 16 21 3 12 3 12 3 11 3 11 15 22 15 22 14 22 14 -89.9713 90.0273 90.0032 -89.9982 0.0227 180.0092 -179.9535 0.033 -0.0311 -180.0333 179.9451 -0.0571 179.9963 -0.0041 -0.0023 179.9973 -179.9985 0.0023 0.0001 -179.9991 179.9871 0.013 0.0004 -179.9737 -179.9559 -0.0115 0.0462 179.9907 -179.9978 0.0026 0.0026 -179.9969 0.0019 -179.999 -179.999 0.0002 -180.0002 -0.0134 -0.0263 179.9605 179.9781 -0.0087 0.0339 -179.9529 179.9998 0.0005 -0.0007 -180.0 -0.0016 179.9977 179.9993 -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 0 285.94039999999984 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4.717504 2.462154 0.000000 4.071192 4.071168 1.815854 7.871986 2.848317 4.349569 2.410356 2.410346 5.199353 5.213534 1.406955 1.406957 0.000000 4.641954 4.642526 8.362362 1.824033 3.807760 2.431907 4.689147 4.689403 1.406909 2.801786 6.029595 6.029900 6.570917 0.000000 4.659878 4.659737 8.384404 4.104062 3.828936 2.451146 4.710307 4.710209 2.829523 1.412228 6.051255 6.051079 6.592825 2.422550 0.000000 5.076459 5.076716 9.008955 2.793060 4.344791 2.843545 5.242341 5.242435 2.465236 2.455669 6.627253 6.627331 7.193103 1.408325 1.413674 0.000000 3.871987 3.872719 6.691978 2.913385 2.742636 2.187648 3.472222 3.472625 1.093867 3.448539 4.575563 4.576115 5.010407 2.176136 3.923333 3.451532 0.000000 3.873888 3.873247 6.701309 5.720600 2.742736 2.178186 3.476069 3.475690 3.442878 1.094790 4.582607 4.582081 5.018040 3.896576 2.179510 3.446948 4.352935 0.000000 2.883678 5.719778 2.929251 8.041234 3.476306 4.740077 2.181712 3.902527 5.511915 5.525616 1.092199 3.453758 2.184639 6.791832 6.813186 7.381743 5.348018 5.356181 0.000000 5.719794 2.883634 2.929257 8.042043 3.476317 4.740110 3.902541 2.181709 5.512392 5.525243 3.453760 1.092196 2.184645 6.792280 6.812923 7.381858 5.348796 5.355427 4.360228 0.000000 5.395805 5.395472 9.109970 4.963804 4.709372 3.443719 5.526950 5.526760 3.924633 2.177480 6.822123 6.821810 7.358232 3.415694 1.095112 2.170858 5.018433 2.511582 7.546185 7.545711 0.000000 6.019361 6.019667 10.102736 2.922478 5.438597 3.937372 6.312032 6.312144 3.452022 3.452121 7.704677 7.704774 8.286891 2.178489 2.189927 1.093886 4.347738 4.357991 8.432913 8.433060 2.515698 0.000000 0.5721677 0.1850168 0.1627907 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= 189 189 189 189 189 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 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= 7750 NPrTT= 37478 LenC2= 6535 LenP2D= 20617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.63D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 189 190 190 190 190 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2299.82103097164 -2299.88037614058 -0.059345168940 -2300.09402706613 -0.213650925549 -2300.08420940719 0.009817658937 -2300.11634799752 -0.032138590324 -2300.12744671358 -0.011098716061 -2300.12761922573 -0.000172512156 -2300.12765098348 -0.000031757745 -2300.12765311409 -0.000002130613 -2300.12786532142 -0.000212207329 -2300.12786568534 -0.000000363915 -2300.12786542582 0.000000259512 -2300.12786593632 -0.000000510496 -2300.12786594177 -0.000000005448 -2300.12786594198 -0.000000000212 -2300.12786594219 -0.000000000213 -2300.12786594222 -0.000000000027 -2300.12786594 17 2.293822491208e+03 -8.340767023995e+03 2.297127491783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078263. IVT= 146298 IEndB= 146298 NGot= 4160749568 MDV= 3941978766 LenX= 3941978766 LenY= 3941936709 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.59144537e-01 -2.24603357e-03 -5.62669844e-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 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.019201478 0.031215787 -0.002179942 -0.019130520 -0.031201664 -0.001926548 0.042263472 0.000035080 0.004603553 -0.026689594 0.000157808 0.036613097 -0.001002360 0.000025082 0.000807104 -0.015325084 0.000039332 -0.002891661 0.023597629 -0.023738167 0.002841625 0.023602713 0.023802044 0.002363510 0.000203350 0.000042044 0.013708153 0.000613902 -0.000080571 -0.014319548 0.010696027 0.013114358 0.001057612 0.010736822 -0.013188222 0.001146623 -0.033921131 -0.000053243 -0.003739723 0.018871766 -0.000137536 -0.025868588 -0.001390862 -0.000018544 -0.006163617 -0.015326698 -0.000004766 -0.004319036 0.001898086 0.000014343 0.004044281 0.005132527 -0.000011920 -0.002783782 0.001735140 0.003783791 0.000182588 0.001736884 -0.003781550 0.000224310 -0.003246793 -0.000020353 -0.005025464 -0.005853797 0.000006868 0.001625454 0.042263472 0.013855459 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2300.14815204073 -2300.14823663099 -0.000084590260 -2300.14822002749 0.000016603494 -2300.14825920768 -0.000039180186 -2300.14826034898 -0.000001141296 -2300.14826050437 -0.000000155391 -2300.14826051709 -0.000000012726 -2300.14826051828 -0.000000001183 -2300.14826051843 -0.000000000151 -2300.14826051848 -0.000000000048 -2300.14826052 10 2.292609571552e+03 -8.269615356800e+03 2.262260521873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=223078263. IVT= 146298 IEndB= 146298 NGot= 4160749568 MDV= 3941978766 LenX= 3941978766 LenY= 3941936709 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 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 -100.726384 -100.724935 -100.724934 -100.708575 -10.000754 -10.000744 -9.999712 -9.977696 -9.965080 -9.951413 -9.951400 -9.947788 -9.932460 -9.931465 -9.929959 -9.927536 -9.205327 -9.203844 -9.203829 -9.187599 -7.031337 -7.029858 -7.029858 -7.017265 -7.016832 -7.015937 -7.015935 -7.015181 -7.015180 -7.013386 -6.999633 -6.999259 -0.858878 -0.822296 -0.812571 -0.812295 -0.772998 -0.759444 -0.725910 -0.697412 -0.687210 -0.673323 -0.590041 -0.575612 -0.564533 -0.548525 -0.496193 -0.476129 -0.471581 -0.439899 -0.436419 -0.425856 -0.417080 -0.404971 -0.396198 -0.391010 -0.374886 -0.370218 -0.355893 -0.337782 -0.334897 -0.334566 -0.328799 -0.299964 -0.292392 -0.291674 -0.282585 -0.281623 -0.274573 -0.247465 -0.245192 -0.244439 -0.230564 -0.079080 -0.077741 -0.069307 -0.063372 -0.056230 -0.021117 -0.012012 -0.010135 0.055596 0.072094 0.091851 0.115092 0.120320 0.122341 0.135963 0.140009 0.143948 0.155877 0.173770 0.198860 0.201779 0.225449 0.233762 0.251328 0.252382 0.262621 0.275302 0.282076 0.283025 0.298955 0.302478 0.319583 0.321261 0.326515 0.335221 0.339589 0.354991 0.358496 0.360351 0.367065 0.381945 0.384054 0.390303 0.392839 0.398959 0.406038 0.421979 0.424186 0.433620 0.446498 0.468014 0.468241 0.485743 0.486575 0.521360 0.528135 0.542539 0.555966 0.564118 0.583696 0.599267 0.605398 0.617147 0.618400 0.645790 0.660283 0.669212 0.684530 0.692080 0.707148 0.723405 0.728952 0.739584 0.749556 0.762965 0.777523 0.822555 0.851569 0.856562 0.876046 0.885746 0.919143 0.920622 0.928034 0.981242 0.984050 1.026327 1.032100 1.051542 1.107948 1.131340 1.158397 1.161270 1.194662 1.233214 1.249714 1.292668 1.356660 1.459324 5.851775 5.864373 5.870246 5.880144 5.881889 5.884406 5.886432 5.898621 5.901345 5.902057 5.916837 5.919574 8.725555 8.802097 8.848298 8.848649 22.207216 22.387151 22.487171 22.517341 22.533517 22.579349 22.629264 22.633976 22.652997 22.659535 22.749602 22.761711 217.616041 217.704461 217.760151 217.762281 137.016876 137.016827 137.016862 137.016883 15.954911 15.956092 15.956492 15.956441 15.953576 15.953035 15.954391 15.954680 15.953746 15.954977 15.955889 15.954807 21.398182 21.398312 21.398270 21.398076 20.478850 20.478913 20.478931 20.497773 20.497897 20.497562 20.497605 20.498121 20.498123 20.479030 20.497519 20.497593 1.774674 1.938815 2.537028 2.415582 2.358740 2.699136 1.892922 2.111026 1.913498 2.002829 1.777956 1.862345 1.569972 1.694993 1.345666 1.367366 1.346418 1.350913 2.045999 1.670004 1.649008 1.525932 1.571985 1.202663 1.854831 1.617717 1.328020 1.584485 1.631764 1.733486 1.736209 1.891711 2.298898 2.407299 2.331196 2.275288 2.386625 1.354498 1.721958 1.806774 1.701309 1.576463 1.700905 2.791214 1.484471 1.526747 2.664142 2.794463 2.756825 1.885730 1.737464 1.332379 1.431480 1.162151 1.144348 1.522263 1.309713 1.423104 1.067450 1.049996 1.108566 1.770813 1.366846 1.334727 1.190655 1.410805 1.494181 1.272878 1.252366 1.171042 1.459771 1.583650 1.383892 1.577261 2.431856 2.238266 2.314529 1.628429 1.558968 2.048074 1.838144 2.283991 1.739444 2.047795 1.966602 1.991349 1.707659 2.045711 2.319938 2.087178 1.528664 2.121444 1.769443 2.505769 1.732738 2.733409 2.378930 3.317703 2.171115 2.194239 2.148926 3.285789 2.632892 2.307297 3.171188 2.887982 3.078837 3.159170 3.230414 3.238191 2.918245 3.054090 2.946764 2.760548 2.717616 2.794060 2.842940 2.670816 2.781613 3.081513 2.802260 2.896638 2.964639 3.058802 3.014858 3.149184 3.129369 3.120160 3.072855 3.267795 3.620108 2.824467 3.429677 3.315262 3.306742 2.770090 3.141075 2.754249 3.202338 3.029543 16.517765 16.515685 16.519326 16.513727 16.521378 16.581573 16.569725 16.571277 16.565061 16.526020 16.507877 16.521310 34.820158 34.861840 34.904864 34.898389 57.408141 57.403411 57.405999 57.405470 57.407766 57.408053 57.399848 57.396015 57.395624 57.393765 57.381732 57.387233 561.842530 561.921575 562.000134 562.002982 2.292609571552D+03 PT757S 2017-06-18T23:17:13.000+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 22 Cl Cl Cl Cl C C C C C C C C C C C C H H H H H H 0.030485 0.030492 0.019066 -0.005723 0.559139 0.309901 -0.342571 -0.342594 -0.324984 -0.368426 -0.210841 -0.210568 -0.158333 -0.139630 -0.196828 -0.225997 0.268271 0.252511 0.280042 0.279994 0.239523 0.257072 0.00000 -10.00074 -9.99971 -9.97770 -9.96508 -9.95141 -9.95140 -9.94779 -9.93246 -9.93146 -9.92996 -9.92754 -9.20533 -9.20384 -9.20383 -9.18760 -7.03134 -7.02986 -7.02986 -7.01727 -7.01683 -7.01594 -7.01594 -7.01518 -7.01518 -7.01339 -6.99963 -6.99926 -0.85888 -0.82230 -0.81257 -0.81230 -0.77300 -0.75944 -0.72591 -0.69741 -0.68721 -0.67332 -0.59004 -0.57561 -0.56453 -0.54853 -0.49619 -0.47613 -0.47158 -0.43990 -0.43642 -0.42586 -0.41708 -0.40497 -0.39620 -0.39101 -0.37489 -0.37022 -0.35589 -0.33778 -0.33490 -0.33457 -0.32880 -0.29996 -0.29239 -0.29167 -0.28258 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-0.00150 2.18529 0.70411 -0.00075 0.09801 0.30493 -0.89758 -0.92256 0.00027 0.51946 0.73883 -0.35655 0.00003 -0.01374 0.36927 -0.39947 0.00313 0.41222 -0.00047 -0.85437 -0.24072 -1.75765 0.00292 -0.42759 2.99741 -0.31005 -0.00203 -1.30896 0.33223 -0.32237 -0.00013 0.00096 -0.46313 0.15204 -0.00025 -0.25338 -0.56153 -0.00026 -0.39300 -0.32634 -0.44513 -0.00012 -0.31600 -0.48816 -1.29439 -0.00478 0.53211 -0.15914 0.99136 0.77600 0.00141 1.25837 -0.37292 1.09419 0.00085 -0.13435 -1.58965 3.57040 0.00255 -0.52968 0.21543 -2.35368 0.00240 0.00004 -0.00001 0.01230 0.00000 -0.00908 0.03717 0.00000 -0.05131 -0.07758 -0.00008 -0.11575 0.00642 -0.28621 0.00174 -0.00003 -0.07585 -0.11704 -0.05509 0.01305 -0.00001 0.13966 0.01554 0.00001 -0.07266 -0.00422 0.01412 -0.06277 0.00103 -0.05839 -0.00001 -0.00023 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 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 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 H 1S 2S 18 H 1S 2S 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 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 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 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 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74384 1.22400 0.97492 1.00977 1.09290 0.93021 1.79898 1.78601 1.80224 0.22734 0.22854 0.22758 0.87806 0.71121 0.91405 0.86755 0.63543 0.96132 0.74384 1.22400 0.97492 1.00977 1.09290 0.93021 1.79898 1.78599 1.80225 0.22734 0.22854 0.22758 0.87815 0.71094 0.91423 0.86767 0.63507 0.96156 0.74384 1.22401 0.97475 1.01016 1.09169 0.92695 1.78150 1.80356 1.80228 0.22888 0.22704 0.22776 0.65383 0.93584 0.91278 0.54889 0.96343 0.96810 0.74383 1.22402 0.97462 1.01033 1.08854 0.92940 1.79587 1.80246 1.78917 0.22780 0.22786 0.22833 0.83621 0.91392 0.75084 0.82915 0.98028 0.70530 1.17432 0.81382 0.74963 0.40417 0.91517 0.88402 0.80811 -0.11995 -0.32092 0.22017 1.17435 0.81391 0.75043 0.43965 0.88117 0.79301 0.92310 -0.15206 0.23512 -0.17518 1.17450 0.81380 0.74291 0.73355 0.90427 0.79993 0.82662 0.04055 -0.02237 0.25781 1.17450 0.81380 0.74291 0.73355 0.90432 0.79976 0.82673 0.04056 -0.02234 0.25780 1.17437 0.81396 0.75221 0.54373 0.89888 0.77471 0.94521 -0.01234 0.21963 0.21370 1.17439 0.81402 0.75359 0.54964 0.92356 0.76180 0.92439 0.08082 0.23340 0.14071 1.17434 0.81404 0.75061 0.51342 0.89755 0.93951 0.79318 0.02497 0.10775 0.21172 1.17434 0.81404 0.75061 0.51342 0.89758 0.93944 0.79322 0.02503 0.10752 0.21188 1.17449 0.81400 0.74976 0.66232 0.76257 0.95126 0.82293 -0.04815 -0.04530 0.24534 1.17451 0.81397 0.75205 0.63492 0.88544 0.82383 0.82178 -0.02662 0.24899 -0.05659 1.17442 0.81415 0.75769 0.51665 0.91619 0.75204 0.93509 -0.02356 0.23951 0.11128 1.17439 0.81410 0.75421 0.53773 0.95166 0.76751 0.89393 0.15919 0.22927 -0.04773 0.51018 0.21982 0.51384 0.23765 0.50580 0.20649 0.50580 0.20648 0.51433 0.24941 0.51097 0.22913 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 C C C C C C C C C C C C H H H H H H -0.013949 -0.013953 -0.025302 -0.057926 0.471475 0.316488 -0.271560 -0.271580 -0.324046 -0.356334 -0.227088 -0.227094 -0.089223 -0.072280 -0.193474 -0.234262 0.269999 0.248515 0.287715 0.287718 0.236263 0.259898 0.00000 2.13574413e-01 -2.37507598e-03 -6.85505280e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5429 -0.0060 -1.7424 1.8250 -119.7375 -121.7587 -116.8014 0.0268 7.6843 0.0199 -0.3050 -2.3261 2.6311 0.0268 7.6843 0.0199 -69.7573 -0.0972 -59.1400 6.2457 -0.1760 -48.8576 -21.4719 -0.1195 -11.7619 -0.0936 -5984.7846 -1492.0567 -741.9833 0.6583 262.3530 0.2359 0.8823 160.9165 1.4369 -1217.6418 -1135.5917 -399.5725 0.2816 43.7779 0.1886 0 -2300.1482605 9.433E-9 2.372E-4 -0.2267615,-1.7294275,1.956189,0.0199495,5.7130856,0.0148163 C01 [X(C12H6Cl4)] 0.2135744 -0.0023751 -0.6855053 @ 0.000141260 -0.000047041 0.000013432 0.000139320 0.000048055 0.000009344 -0.000118037 -0.000000372 -0.000009343 -0.000115396 0.000000774 0.000109809 -0.000754986 -0.000004386 -0.000161963 0.001013766 -0.000003755 -0.000113517 -0.000220665 -0.000345426 0.000003270 -0.000218986 0.000347104 -0.000039007 -0.000197002 0.000003115 0.000285273 0.000057395 -0.000000233 0.000469418 0.000034930 0.000184606 -0.000013951 0.000031969 -0.000178272 0.000033316 -0.000195290 -0.000001283 -0.000021547 0.000443070 -0.000005091 -0.000750468 -0.000031083 0.000000936 -0.000225760 -0.000044493 0.000002328 0.000540500 -0.000045712 -0.000000208 -0.000133703 -0.000114488 0.000000214 0.000003893 -0.000011884 -0.000116670 0.000002988 -0.000011596 0.000116615 -0.000000092 0.000086062 0.000000125 0.000079429 0.000131845 -0.000001136 -0.000081322 285.94039999999984 AuxInfo=1/0/N:15,10,16,9,11,12,6,14,13,7,8,5,4,3,1,2/E:(5,6)(10,11)(15,16)/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:22ClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s5;s6;s6;s7;s8;s3s11s12;s4s9;s10;s14s15;s9;s10;s11;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000091674 EM64L-G09RevD.01 18-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H6Cl4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 285.94039999999984 0 1 AuxInfo=1/0/N:15,10,16,9,11,12,6,14,13,7,8,5,4,3,1,2/E:(5,6)(10,11)(15,16)/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:22ClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s5;s6;s6;s7;s8;s3s11s12;s4s9;s10;s14s15;s9;s10;s11;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31127.inp" -scrdir="/scratch/" chk=000091674-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000091674 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 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 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 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.001085 0.000248 0.005204 0.001676 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.989864e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1414.5969989281 204 456 204 73 73 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 0 285.94039999999984 AuxInfo=1/0/N:15,10,16,9,11,12,6,14,13,7,8,5,4,3,1,2/E:(5,6)(10,11)(15,16)/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:22ClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s5;s6;s6;s7;s8;s3s11s12;s4s9;s10;s14s15;s9;s10;s11;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.596148 0.000000 5.532798 5.532765 0.000000 5.917007 5.917892 9.591020 0.000000 2.800181 2.800207 4.664170 5.307083 0.000000 3.125299 3.125394 6.165422 4.108485 1.501252 0.000000 1.817663 4.091647 4.086271 6.084090 1.420010 2.558672 0.000000 4.091638 1.817662 4.086262 6.084493 1.420020 2.558708 2.401231 0.000000 3.704719 3.705269 6.976850 2.788405 2.523729 1.417103 3.424192 3.424470 0.000000 3.712528 3.712245 6.991793 4.625812 2.533984 1.417231 3.435965 3.435786 2.452469 0.000000 2.763355 4.627586 2.783993 7.342962 2.492409 3.869456 1.409226 2.810351 4.704151 4.717764 0.000000 4.627603 2.763326 2.783991 7.343493 2.492422 3.869484 2.810366 1.409223 4.704490 4.717503 2.462154 0.000000 4.071193 4.071168 1.815853 7.871986 2.848317 4.349569 2.410356 2.410347 5.199353 5.213535 1.406955 1.406957 0.000000 4.641953 4.642526 8.362362 1.824033 3.807759 2.431906 4.689146 4.689402 1.406908 2.801785 6.029595 6.029899 6.570917 0.000000 4.659877 4.659738 8.384404 4.104063 3.828935 2.451145 4.710307 4.710209 2.829522 1.412227 6.051254 6.051078 6.592825 2.422550 0.000000 5.076459 5.076717 9.008956 2.793061 4.344791 2.843545 5.242341 5.242436 2.465236 2.455669 6.627254 6.627332 7.193104 1.408326 1.413674 0.000000 3.871986 3.872719 6.691978 2.913385 2.742636 2.187647 3.472222 3.472625 1.093867 3.448539 4.575563 4.576115 5.010407 2.176136 3.923332 3.451533 0.000000 3.873888 3.873247 6.701309 5.720600 2.742736 2.178187 3.476069 3.475690 3.442879 1.094791 4.582607 4.582081 5.018041 3.896576 2.179510 3.446948 4.352935 0.000000 2.883678 5.719779 2.929252 8.041234 3.476306 4.740077 2.181712 3.902528 5.511915 5.525616 1.092199 3.453758 2.184640 6.791831 6.813185 7.381743 5.348018 5.356181 0.000000 5.719794 2.883633 2.929257 8.042042 3.476316 4.740110 3.902541 2.181709 5.512392 5.525243 3.453760 1.092196 2.184645 6.792279 6.812922 7.381858 5.348796 5.355427 4.360229 0.000000 5.395804 5.395473 9.109970 4.963804 4.709372 3.443719 5.526949 5.526760 3.924633 2.177480 6.822124 6.821810 7.358233 3.415694 1.095112 2.170857 5.018433 2.511582 7.546185 7.545710 0.000000 6.019360 6.019667 10.102736 2.922478 5.438596 3.937371 6.312031 6.312144 3.452021 3.452120 7.704677 7.704773 8.286891 2.178489 2.189928 1.093885 4.347738 4.357991 8.432913 8.433059 2.515697 0.000000 C12H6Cl4 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 0 285.94039999999984 AuxInfo=1/0/N:15,10,16,9,11,12,6,14,13,7,8,5,4,3,1,2/E:(5,6)(10,11)(15,16)/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:22ClClClClC3C3C3C3C3C3C3C3C3C3C3C3HHHHHH/rB:;;;;s5;s1s5;s2s5;s6;s6;s7;s8;s3s11s12;s4s9;s10;s14s15;s9;s10;s11;s12;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.5721677 0.1850168 0.1627906 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= 7750 NPrTT= 37478 LenC2= 6535 LenP2D= 20617. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 204 RedAO= T EigKep= 5.63D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 190 190 190 190 190 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -2299.89501050005 -2299.93973532983 -0.044724829787 -2300.11811805490 -0.178382725067 -2300.11527639814 0.002841656761 -2300.13331536628 -0.018038968137 -2300.14792298562 -0.014607619346 -2300.14807541694 -0.000152431317 -2300.14811266572 -0.000037248780 -2300.14811587381 -0.000003208088 -2300.14825434553 -0.000138471726 -2300.14825441279 -0.000000067258 -2300.14825436327 0.000000049519 -2300.14825479989 -0.000000436618 -2300.14825480830 -0.000000008406 -2300.14825480865 -0.000000000352 -2300.14825480882 -0.000000000177 -2300.14825480888 -0.000000000056 -2300.14825481 17 2.292609452967e+03 -8.269614853573e+03 2.262260146869e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=223078183. IVT= 146218 IEndB= 146218 NGot= 939524096 MDV= 720753374 LenX= 720753374 LenY= 720711317 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= 20910 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= 939523668 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=222938875. 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= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.39D-14 1.45D-09 XBig12= 4.28D+02 9.54D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.39D-14 1.45D-09 XBig12= 5.93D+01 1.10D+00. 66 vectors produced by pass 2 Test12= 1.39D-14 1.45D-09 XBig12= 6.40D-01 1.24D-01. 66 vectors produced by pass 3 Test12= 1.39D-14 1.45D-09 XBig12= 1.21D-03 5.19D-03. 63 vectors produced by pass 4 Test12= 1.39D-14 1.45D-09 XBig12= 4.02D-07 7.58D-05. 17 vectors produced by pass 5 Test12= 1.39D-14 1.45D-09 XBig12= 8.55D-11 1.30D-06. 3 vectors produced by pass 6 Test12= 1.39D-14 1.45D-09 XBig12= 3.14D-14 3.49D-08. 1 vectors produced by pass 7 Test12= 1.39D-14 1.45D-09 XBig12= 1.33D-16 1.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 348 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 165.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 236.552 0.001 140.175 -5.860 0.014 119.125 406.974 0.007 270.845 -10.568 0.038 229.778 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1241.300S 2017-06-18T23:24:49.000+02:00 -100.72639 -100.72494 -100.72494 -100.70858 -10.00076 -10.00075 -9.99971 -9.97770 -9.96508 -9.95141 -9.95140 -9.94779 -9.93247 -9.93147 -9.92996 -9.92754 -9.20533 -9.20385 -9.20383 -9.18761 -7.03134 -7.02986 -7.02986 -7.01727 -7.01683 -7.01594 -7.01594 -7.01518 -7.01518 -7.01339 -6.99964 -6.99927 -0.85888 -0.82230 -0.81257 -0.81230 -0.77300 -0.75945 -0.72591 -0.69741 -0.68721 -0.67332 -0.59004 -0.57561 -0.56453 -0.54853 -0.49619 -0.47613 -0.47158 -0.43990 -0.43642 -0.42586 -0.41708 -0.40498 -0.39620 -0.39101 -0.37489 -0.37022 -0.35590 -0.33778 -0.33490 -0.33457 -0.32880 -0.29997 -0.29239 -0.29168 -0.28259 -0.28162 -0.27457 -0.24747 -0.24519 -0.24444 -0.23057 -0.07908 -0.07774 -0.06931 -0.06338 -0.05623 -0.02112 -0.01201 -0.01014 0.05559 0.07209 0.09185 0.11509 0.12032 0.12234 0.13596 0.14001 0.14395 0.15587 0.17376 0.19885 0.20178 0.22543 0.23375 0.25132 0.25237 0.26258 0.27530 0.28208 0.28299 0.29894 0.30246 0.31958 0.32126 0.32652 0.33522 0.33958 0.35499 0.35849 0.36036 0.36704 0.38194 0.38408 0.39029 0.39283 0.39897 0.40603 0.42200 0.42419 0.43361 0.44650 0.46800 0.46825 0.48574 0.48657 0.52135 0.52814 0.54254 0.55599 0.56412 0.58370 0.59927 0.60540 0.61716 0.61840 0.64579 0.66027 0.66920 0.68452 0.69208 0.70715 0.72340 0.72895 0.73958 0.74956 0.76295 0.77751 0.82256 0.85155 0.85656 0.87604 0.88574 0.91912 0.92063 0.92803 0.98123 0.98405 1.02634 1.03211 1.05151 1.10794 1.13132 1.15839 1.16124 1.19465 1.23321 1.24971 1.29268 1.35665 1.45932 5.85176 5.86437 5.87028 5.88014 5.88189 5.88440 5.88643 5.89862 5.90135 5.90207 5.91683 5.91957 8.72555 8.80210 8.84830 8.84864 22.20721 22.38715 22.48717 22.51734 22.53352 22.57935 22.62926 22.63397 22.65299 22.65953 22.74960 22.76171 217.61604 217.70445 217.76015 217.76228 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 C C C C C C C C C C C C H H H H H H -0.013907 -0.013913 -0.025314 -0.057942 0.471571 0.316374 -0.271679 -0.271685 -0.324129 -0.356189 -0.227051 -0.227054 -0.089218 -0.072243 -0.193477 -0.234250 0.270026 0.248500 0.287708 0.287712 0.236267 0.259895 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 Cl Cl Cl Cl C C C C C C C C C C C C -0.013907 -0.013913 -0.025314 -0.057942 0.471571 0.316374 -0.271679 -0.271685 -0.054103 -0.107689 0.060657 0.060657 -0.089218 -0.072243 0.042789 0.025645 0.00000 2.54295565e-01 2.95891561e-04 6.71415281e-01 2.36552141e+02 8.67216575e-04 1.40174989e+02 -5.86033819e+00 1.35070013e-02 1.19125364e+02 -9.1579 0.0012 0.0025 0.0036 4.6668 6.3931 8.9516 35.4756 56.0594 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 -8.2956 35.4606 56.0477 102.5076 145.9338 168.9773 172.7690 176.7072 194.9130 235.8115 236.3226 280.4862 346.6091 381.9768 410.6831 423.4894 423.9801 464.5069 478.5821 514.8591 564.6192 597.6244 649.1836 696.9671 713.5933 739.8016 751.9432 791.3304 802.5644 859.2265 867.1825 892.5469 909.9823 980.0852 982.5034 1002.1367 1071.7765 1082.1741 1096.4468 1113.7919 1175.4985 1178.7814 1259.1991 1287.7777 1334.0191 1363.8337 1364.9209 1404.4971 1426.0779 1473.1799 1545.6373 1570.7289 1580.1600 1606.3170 3140.8793 3159.5745 3166.2681 3176.0143 3186.7807 3188.3878 9.7420 19.7912 7.7164 15.8991 12.2172 12.8453 12.3232 7.3135 4.7930 11.5990 5.1103 7.5371 32.9430 10.8387 8.3223 3.5765 7.7864 5.0141 8.4085 5.1000 3.8441 5.4763 7.0673 2.2504 7.7168 7.7147 10.4275 1.4601 8.0307 1.4373 1.3651 1.4343 1.3663 1.3417 6.5559 5.9663 2.4035 1.6643 1.6121 5.1568 1.5923 1.0846 2.1828 1.4491 4.7747 4.5225 8.0339 2.7630 2.7508 3.1065 9.7603 6.5403 8.6919 6.9484 1.0870 1.0939 1.0933 1.0986 1.0933 1.0941 0.0004 0.0147 0.0143 0.0984 0.1533 0.2161 0.2167 0.1345 0.1073 0.3800 0.1682 0.3494 2.3318 0.9318 0.8270 0.3779 0.8247 0.6374 1.1347 0.7965 0.7220 1.1524 1.7548 0.6441 2.3152 2.4877 3.4738 0.5387 3.0476 0.6252 0.6048 0.6732 0.6666 0.7593 3.7287 3.5303 1.6267 1.1484 1.1418 3.7691 1.2964 0.8880 2.0392 1.4159 5.0063 4.9563 8.8185 3.2113 3.2961 3.9722 13.7382 9.5072 12.7869 10.5632 6.3183 6.4341 6.4579 6.5294 6.5415 6.5533 0.3083 0.0768 0.5090 0.1124 0.0709 0.7153 0.2692 0.1963 0.0025 0.0860 0.0009 1.9808 0.0152 5.4872 5.7869 1.2918 3.3002 6.2559 20.9175 0.0003 10.2131 0.2643 13.0276 27.5817 18.8236 1.4451 89.6695 29.8884 93.9844 41.2924 0.0044 5.8224 1.2011 0.1172 5.9514 5.6481 21.7255 6.6612 1.1886 16.7624 14.5010 0.1129 12.2891 0.0268 36.2658 23.7717 0.5996 20.1685 116.2272 7.7098 92.5233 45.4190 74.8701 40.8450 4.9227 7.1637 0.7380 7.3112 3.0634 0.8184 17 17 17 17 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.08 0.04 -0.18 0.08 0.04 0.18 0.00 -0.05 0.00 0.00 -0.30 0.00 0.00 0.04 0.00 0.00 0.07 0.00 -0.04 0.03 -0.09 0.04 0.03 0.09 0.00 -0.11 0.00 0.00 0.29 0.00 -0.04 0.00 -0.09 0.04 0.00 0.09 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 0.31 0.00 0.00 0.14 0.00 0.00 -0.28 0.00 0.00 0.43 0.00 -0.07 -0.01 -0.15 0.07 -0.01 0.15 0.00 0.48 0.00 0.00 0.16 0.00 -0.01 0.00 -0.29 -0.01 0.00 -0.29 0.11 0.00 0.43 -0.22 0.00 0.23 0.00 0.00 -0.19 0.01 0.00 -0.13 0.01 0.00 -0.15 0.01 0.00 -0.15 -0.09 0.00 -0.04 0.14 0.00 -0.07 0.04 0.00 0.01 0.04 0.00 0.01 0.06 0.00 0.12 -0.07 0.00 0.11 0.17 0.00 0.07 0.06 0.00 0.16 -0.20 0.00 -0.07 0.23 0.00 -0.15 0.05 0.00 0.06 0.05 0.00 0.06 0.27 0.00 0.11 0.08 0.00 0.26 0.14 -0.14 -0.02 -0.14 -0.14 0.02 0.00 0.11 0.00 0.00 0.10 0.00 0.00 -0.13 0.00 0.00 -0.12 0.00 0.06 -0.10 -0.01 -0.06 -0.10 0.01 0.00 -0.15 0.00 0.00 0.09 0.00 0.06 -0.02 -0.01 -0.06 -0.02 0.01 0.00 0.01 0.00 0.00 0.07 0.00 0.00 0.30 0.00 0.00 0.31 0.00 0.00 -0.31 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