Gaussian 09 GINC-KIMIK2030 CBGUSER 000149268 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 238.49829999999992 0 1 AuxInfo=1/0/N:10,6,8,9,11,7,12,1,2,3,5,4/CRV:3.3,4.3,5.3,6.3,7.3,11.1/rA:17ClClClSO1CC3C3C3CC3C3HHHHH/rB:;;;;;s4;s5s6s7;s1s7;s6;s2s9;s3s4s11;s6;s6;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8286.inp" -scrdir="/scratch/" chk=000149268.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149268 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 32 16 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 4 5 6 6 6 6 7 7 9 10 10 10 11 9 11 12 7 12 8 8 10 13 14 8 9 11 15 16 17 12 1.7176 1.7182 1.7176 1.6828 1.7123 1.2289 1.5203 1.5207 1.0957 1.095 1.4926 1.3376 1.4249 1.0949 1.0942 1.095 1.3776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 8 8 10 10 13 4 4 8 5 5 6 1 1 7 6 6 6 15 15 16 2 2 9 3 3 4 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 10 13 14 13 14 14 8 9 9 6 7 7 7 11 11 15 16 17 16 17 17 9 12 12 4 11 11 89.8866 112.2964 108.9805 108.3941 108.7002 110.0197 108.3698 116.4487 116.0778 127.4734 122.0506 119.2521 118.6973 126.1673 123.888 109.9443 110.9107 110.3916 111.0604 108.4092 107.8072 108.1551 123.5726 124.378 112.0493 119.0911 128.867 112.042 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 7 7 10 10 13 13 14 14 8 8 8 13 13 13 14 14 14 4 4 9 9 4 4 8 8 1 1 7 7 2 2 9 9 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 11 7 7 12 12 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 8 9 3 11 5 7 5 7 5 7 15 16 17 15 16 17 15 16 17 5 6 5 6 1 11 1 11 2 12 2 12 3 4 3 4 -179.9631 0.0061 179.9934 -0.0091 29.6058 -150.3627 150.1023 -29.8662 -92.1493 87.8822 57.4104 177.5891 -62.4532 -63.248 56.9308 176.8884 178.2337 -61.5876 58.3701 119.9579 -60.0727 -60.0072 119.9622 179.7724 -0.0014 -0.2624 179.9638 0.1108 -179.7857 179.8908 -0.0057 0.1118 -179.8854 -179.9926 0.0102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 102 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 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 22841 LenC2= 4162 LenP2D= 13087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.29D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00374 0.00530 0.01819 0.01988 0.02163 0.02322 0.02410 0.02833 0.03460 0.04069 0.05366 0.05639 0.05665 0.09437 0.12759 0.14173 0.15977 0.16015 0.16153 0.21986 0.24638 0.24992 0.25064 0.25267 0.25437 0.25831 0.27062 0.28429 0.30337 0.30692 0.33067 0.33688 0.33802 0.34080 0.34184 0.34243 0.34281 0.34343 0.34452 0.35309 0.43236 0.48343 0.58698 0.92093 RFO step: Lambda=-2.65703664D-07. 1 2 3 0.00184426 0.00000235 0.00000000 0.00000209 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 3.37075 3.37636 3.34861 3.45904 3.38634 2.38915 2.89809 2.90605 2.09761 2.09808 2.80555 2.63965 2.72524 2.08459 2.08651 2.08437 2.61617 1.57543 1.96942 1.89644 1.89308 1.92729 1.92645 1.84667 2.09171 1.91424 2.27723 2.12888 2.10512 2.04919 2.17543 2.10600 2.00176 1.93618 1.92786 1.93581 1.89604 1.86964 1.89668 2.15562 2.15464 1.97293 2.10296 2.21981 1.96042 3.14158 0.00029 3.14098 -0.00057 0.01947 -3.12385 2.16295 -0.98036 -2.12055 1.01932 1.04372 -3.13596 -1.03189 -1.08246 1.02105 3.12512 -3.11822 -1.01472 1.08936 3.14137 0.00148 -0.00059 -3.14049 -3.14110 0.00004 0.00084 -3.14121 -0.00143 3.14067 3.14060 -0.00048 0.00125 -3.14039 -3.14085 0.00070 -0.00011 -0.00010 -0.00010 0.00016 -0.00013 0.00008 0.00001 0.00001 0.00000 -0.00003 -0.00005 -0.00018 0.00006 0.00000 0.00001 0.00000 0.00002 -0.00002 -0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00007 0.00000 0.00007 0.00003 -0.00005 0.00002 -0.00006 0.00005 0.00001 -0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00015 -0.00009 -0.00045 0.00094 -0.00004 0.00007 0.00001 0.00004 0.00000 -0.00012 -0.00002 -0.00043 0.00003 0.00000 0.00006 0.00000 -0.00003 -0.00013 -0.00013 -0.00015 0.00025 -0.00016 0.00009 0.00012 -0.00033 -0.00014 0.00047 -0.00004 -0.00017 0.00021 -0.00024 0.00007 0.00017 -0.00011 -0.00003 0.00022 0.00003 0.00001 -0.00012 0.00011 -0.00014 0.00003 -0.00026 0.00020 0.00006 0.00026 0.00008 0.00019 -0.00012 -0.00013 0.00015 -0.00053 -0.00025 -0.00035 -0.00006 -0.00119 -0.00124 -0.00127 -0.00078 -0.00084 -0.00086 -0.00088 -0.00094 -0.00097 -0.00202 -0.00230 -0.00180 -0.00208 0.00007 -0.00002 -0.00013 -0.00023 -0.00005 -0.00016 0.00004 -0.00007 -0.00031 0.00002 -0.00021 0.00013 -0.00019 -0.00019 0.00000 0.00007 -0.00028 0.00006 0.00001 0.00000 0.00003 -0.00002 -0.00019 0.00000 0.00010 -0.00001 -0.00002 0.00001 0.00007 0.00001 -0.00004 -0.00011 0.00016 0.00000 0.00004 -0.00005 -0.00012 0.00000 0.00011 0.00013 -0.00007 -0.00007 -0.00005 0.00010 -0.00004 -0.00002 -0.00009 0.00007 0.00005 0.00001 -0.00001 -0.00002 0.00008 -0.00006 0.00010 -0.00018 0.00009 -0.00028 -0.00021 0.00020 0.00017 -0.00183 -0.00158 -0.00194 -0.00169 -0.00198 -0.00172 -0.00068 -0.00069 -0.00072 -0.00051 -0.00052 -0.00055 -0.00047 -0.00048 -0.00051 0.00090 0.00065 0.00082 0.00057 -0.00001 0.00022 0.00007 0.00029 -0.00001 0.00012 -0.00023 -0.00010 0.00002 0.00006 -0.00011 -0.00008 -0.00034 -0.00028 -0.00045 0.00100 -0.00032 0.00013 0.00002 0.00004 0.00003 -0.00014 -0.00021 -0.00044 0.00013 -0.00002 0.00004 0.00002 0.00004 -0.00012 -0.00016 -0.00027 0.00041 -0.00017 0.00013 0.00007 -0.00044 -0.00014 0.00059 0.00010 -0.00024 0.00014 -0.00029 0.00016 0.00013 -0.00012 -0.00011 0.00029 0.00007 0.00001 -0.00014 0.00009 -0.00006 -0.00002 -0.00017 0.00002 0.00015 -0.00002 -0.00014 0.00039 0.00005 -0.00196 -0.00143 -0.00248 -0.00195 -0.00232 -0.00179 -0.00187 -0.00193 -0.00199 -0.00129 -0.00135 -0.00141 -0.00135 -0.00142 -0.00147 -0.00112 -0.00165 -0.00098 -0.00151 0.00006 0.00020 -0.00007 0.00007 -0.00007 -0.00004 -0.00019 -0.00016 -0.00029 0.00008 -0.00032 0.00005 3.37041 3.37608 3.34817 3.46004 3.38602 2.38928 2.89811 2.90609 2.09764 2.09794 2.80534 2.63921 2.72537 2.08458 2.08655 2.08439 2.61621 1.57531 1.96925 1.89617 1.89350 1.92712 1.92659 1.84674 2.09127 1.91409 2.27782 2.12897 2.10488 2.04933 2.17513 2.10616 2.00189 1.93605 1.92775 1.93609 1.89611 1.86965 1.89655 2.15570 2.15458 1.97290 2.10279 2.21982 1.96057 3.14156 0.00015 3.14137 -0.00052 0.01751 -3.12528 2.16048 -0.98231 -2.12287 1.01753 1.04185 -3.13789 -1.03388 -1.08375 1.01970 3.12371 -3.11957 -1.01613 1.08788 3.14025 -0.00017 -0.00158 3.14119 -3.14103 0.00023 0.00078 -3.14114 -0.00149 3.14064 3.14041 -0.00064 0.00097 -3.14031 -3.14117 0.00075 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000180 0.000043 0.006787 0.001844 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.813294e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 2 3 4 4 5 6 6 6 6 7 7 9 10 10 10 11 9 11 12 7 12 8 8 10 13 14 8 9 11 15 16 17 12 1.7837 1.7867 1.772 1.8304 1.792 1.2643 1.5336 1.5378 1.11 1.1103 1.4846 1.3968 1.4421 1.1031 1.1041 1.103 1.3844 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 7 8 8 8 10 10 13 4 4 8 5 5 6 1 1 7 6 6 6 15 15 16 2 2 9 3 3 4 4 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 10 13 14 13 14 14 8 9 9 6 7 7 7 11 11 15 16 17 16 17 17 9 12 12 4 11 11 90.2653 112.8392 108.6579 108.4657 110.4254 110.3775 105.8064 119.8464 109.6777 130.4759 121.9758 120.6142 117.41 124.6428 120.6646 114.6925 110.9348 110.4584 110.9135 108.6349 107.1223 108.6719 123.5079 123.4517 113.0404 120.4905 127.1855 112.324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-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 = 0.0|-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 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 12 12 7 7 10 10 13 13 14 14 8 8 8 13 13 13 14 14 14 4 4 9 9 4 4 8 8 1 1 7 7 2 2 9 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 11 11 11 7 7 12 12 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 8 9 3 11 5 7 5 7 5 7 15 16 17 15 16 17 15 16 17 5 6 5 6 1 11 1 11 2 12 2 12 3 4 3 179.9993 0.0167 179.965 -0.0325 1.1155 -178.9832 123.9282 -56.1705 -121.4985 58.4028 59.8007 -179.6773 -59.1228 -62.0202 58.5018 179.0563 -178.6609 -58.1389 62.4156 179.9875 0.0847 -0.034 180.0633 -179.9715 0.0022 0.0482 -179.978 -0.0818 179.9474 179.9434 -0.0275 0.0718 -179.9309 -179.9573 -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 0 238.49829999999992 AuxInfo=1/0/N:10,6,8,9,11,7,12,1,2,3,5,4/CRV:3.3,4.3,5.3,6.3,7.3,11.1/rA:17ClClClSO1CC3C3C3CC3C3HHHHH/rB:;;;;;s4;s5s6s7;s1s7;s6;s2s9;s3s4s11;s6;s6;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.332733 0.000000 5.557364 3.426527 0.000000 4.237037 4.239520 2.956684 0.000000 3.386745 5.799818 6.281094 3.621242 0.000000 4.385285 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0.01115 -0.01182 0.01978 -0.01954 -0.03448 -0.04368 -0.02992 0.00832 -0.01058 -0.00096 0.05633 -0.01080 0.09607 0.05063 0.10171 0.01729 0.01319 0.03383 -0.01882 -0.01713 -0.07716 -0.01470 0.01225 0.01360 -0.01919 -0.00660 -0.09040 -0.16466 -0.18076 0.09390 0.02902 0.11476 -0.01304 0.03815 -0.55696 0.88040 0.55750 -0.00865 0.09232 -0.65484 -0.12814 -0.19098 0.54526 0.01199 -0.00676 -0.00812 -0.01708 0.00264 -0.00087 -0.00029 0.00202 -0.00104 -0.00147 -0.00231 0.00110 -0.00054 0.01820 0.01152 0.00147 0.00000 0.01199 -0.00272 -0.00706 0.01790 0.00303 -0.00548 -0.00282 -0.00006 0.00335 0.00232 0.00030 -0.00003 0.00001 0.00002 0.00002 0.00010 -0.00014 -0.00042 0.00031 0.00042 0.00001 0.00062 -0.00009 0.00368 0.00039 0.00035 0.00072 0.00132 -0.00003 0.00000 -0.00003 -0.00002 0.00003 0.00006 -0.00012 0.00001 -0.00043 -0.00032 -0.00017 -0.00024 0.00229 -0.00546 -0.00047 0.00105 0.00241 0.00027 0.00027 -0.00379 0.01774 -0.01577 -0.00801 -0.00388 0.00954 0.03413 -0.00735 0.00627 -0.00955 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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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74383 1.22401 0.97494 1.00867 1.10012 0.90460 1.80223 1.78320 1.80275 0.22666 0.22832 0.22705 0.92489 0.68156 0.92644 0.89143 0.53513 0.93658 0.74383 1.22402 0.97484 1.00896 1.09798 0.90952 1.79076 1.79523 1.80227 0.22767 0.22730 0.22730 0.77817 0.83517 0.91812 0.67282 0.76714 0.93739 0.74384 1.22401 0.97495 1.00889 1.10023 0.90691 1.78876 1.79627 1.80296 0.22781 0.22712 0.22726 0.75240 0.84964 0.92688 0.63037 0.77258 0.94195 0.74104 1.22734 0.97781 1.00614 1.10431 0.79706 1.79189 1.79946 1.80694 0.21100 0.20931 0.20862 0.62727 0.73238 0.82127 0.25873 0.42550 0.78808 1.13252 0.85913 0.98039 0.85881 1.31297 1.00779 1.05633 0.38529 0.29928 0.25664 1.17422 0.81420 0.72977 0.61221 0.89082 0.90970 0.90222 0.08725 0.16535 0.17177 1.17413 0.81385 0.74325 0.59197 0.94098 0.87374 0.89021 -0.04496 -0.10845 0.30781 1.17459 0.81377 0.79054 0.34902 0.90807 0.75339 0.81748 0.01268 0.13816 0.05330 1.17422 0.81392 0.73378 0.61033 0.91988 0.83803 0.88798 0.02441 -0.07935 0.20736 1.17420 0.81437 0.72636 0.67727 0.86718 0.92117 0.94002 0.13858 0.19381 0.22143 1.17427 0.81403 0.74175 0.49706 0.85655 0.87845 0.89128 -0.06466 -0.13616 0.22718 1.17417 0.81403 0.73234 0.76725 0.82491 0.90094 0.93248 0.08095 0.08202 0.29265 0.51382 0.24416 0.51064 0.24346 0.51296 0.25795 0.51406 0.26217 0.51127 0.24501 -0.6856 -2.3401 -1.9587 3.1277 -97.0131 -95.5918 -99.6733 3.3253 5.8327 -1.7421 0.4130 1.8343 -2.2472 3.3253 5.8327 -1.7421 -125.5995 -4.3797 8.6283 -40.3901 -14.6555 -9.8369 -35.2322 -3.9416 3.8744 3.3513 -3170.3751 -1304.3259 -246.9665 56.0030 29.7296 24.3183 17.5612 8.3582 21.6208 -732.2370 -590.6507 -267.6877 -0.7305 0.4176 18.4787 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.49829999999992 AuxInfo=1/0/N:10,6,8,9,11,7,12,1,2,3,5,4/CRV:3.3,4.3,5.3,6.3,7.3,11.1/rA:17ClClClSO1CC3C3C3CC3C3HHHHH/rB:;;;;;s4;s5s6s7;s1s7;s6;s2s9;s3s4s11;s6;s6;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.338501 0.000000 5.637060 3.441209 0.000000 4.398468 4.383461 3.094115 0.000000 3.086425 5.825504 6.691577 4.049408 0.000000 4.916366 6.657383 6.199826 3.109842 2.450286 0.000000 2.822331 4.084560 4.308093 1.830443 2.390459 2.579220 0.000000 3.391432 5.451809 5.714539 2.873945 1.264285 1.533604 1.484633 0.000000 1.783724 2.849021 4.076835 2.650208 3.035312 3.933108 1.396840 2.616795 0.000000 5.797458 7.987702 7.736314 4.647480 2.821267 1.537813 3.924172 2.558832 5.170635 0.000000 2.808079 1.786695 2.832321 2.648101 4.442654 4.923842 2.390391 3.838106 1.442135 6.313515 0.000000 4.032355 2.799264 1.772010 1.791972 4.934396 4.706286 2.567502 4.016020 2.357787 6.215925 1.384417 0.000000 5.327363 6.717948 5.915117 2.902490 3.171712 1.110005 2.813501 2.161769 4.163099 2.188244 4.965581 4.563864 0.000000 5.325554 6.733784 5.945924 2.935577 3.156934 1.110255 2.826650 2.159449 4.172926 2.187821 4.983524 4.590527 1.770918 0.000000 5.774374 8.168031 8.167200 5.134407 2.790178 2.189521 4.223109 2.825074 5.351271 1.103120 6.566607 6.595331 2.552897 3.108775 0.000000 6.839719 8.835313 8.221604 5.143044 3.914657 2.184249 4.751439 3.512454 6.073360 1.104133 7.107934 6.834889 2.523692 2.520786 1.792867 0.000000 5.767189 8.177263 8.188333 5.152261 2.767321 2.189164 4.228725 2.819440 5.354885 1.103003 6.576931 6.611849 3.108742 2.554495 1.774807 1.793187 0.000000 0.7811717 0.3736291 0.2535486 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= 155 155 155 155 155 MxSgAt= 17 MxSgA2= 17. 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 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 17 17 17 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 22841 LenC2= 4123 LenP2D= 12857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.45D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 154 154 154 154 154 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -2122.10811470121 -2121.47936774941 0.628746951805 -2122.06429735188 -0.584929602471 -2122.30797574263 -0.243678390752 -2122.34222290511 -0.034247162477 -2122.35196514855 -0.009742243443 -2122.35312950400 -0.001164355454 -2122.35357021332 -0.000440709317 -2122.35359320484 -0.000022991516 -2122.35360933590 -0.000016131062 -2122.35361019145 -0.000000855557 -2122.35368416074 -0.000073969281 -2122.35368440025 -0.000000239512 -2122.35368436409 0.000000036153 -2122.35368441140 -0.000000047306 -2122.35368441499 -0.000000003584 -2122.35368441519 -0.000000000200 -2122.35368441517 0.000000000017 -2122.35368441518 -0.000000000015 -2122.35368442 19 2.117050379818e+03 -7.223981900995e+03 1.886423988052e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430758. IVT= 99260 IEndB= 99260 NGot= 939524096 MDV= 852258631 LenX= 852258631 LenY= 852231946 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.69737018e-01 -9.20660075e-01 -7.70622281e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 17 17 17 16 8 6 6 6 6 6 6 6 1 1 1 1 1 -0.009546413 0.031694294 -0.002870571 0.027149038 0.020142421 -0.005373355 0.029111872 -0.013672810 -0.001027552 -0.004159742 -0.064615577 0.004874234 -0.020742524 0.025771357 0.031720037 0.005614330 0.005088570 -0.005877206 -0.075517541 0.008953850 0.001211812 0.008762086 -0.012393250 -0.018322039 0.030462740 0.002810958 0.000003537 -0.007862587 0.000718903 0.003860800 -0.000868016 -0.009879249 0.001162556 0.017543963 0.016395239 -0.004136142 0.005685512 -0.004665193 -0.004405583 0.000737022 -0.009958347 0.001300399 -0.000210173 0.005449333 -0.001756296 -0.003349836 -0.003146109 -0.004599438 -0.002809731 0.001305609 0.004234805 0.075517541 0.018815146 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2122.38749134403 -2122.38757527813 -0.000083934096 -2122.38757454211 0.000000736020 -2122.38757546725 -0.000000925144 -2122.38784692235 -0.000271455098 -2122.38784700725 -0.000000084896 -2122.38784657510 0.000000432148 -2122.38784712894 -0.000000553844 -2122.38784715184 -0.000000022897 -2122.38784715203 -0.000000000192 -2122.38784715209 -0.000000000056 -2122.38784715211 -0.000000000016 -2122.38784715209 0.000000000022 -2122.38784715 13 2.115873590603e+03 -7.163046634803e+03 1.856705555657e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89430758. IVT= 99260 IEndB= 99260 NGot= 939524096 MDV= 852258631 LenX= 852258631 LenY= 852231946 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= 13203 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 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 -100.755724 -100.738981 -100.732947 -88.167791 -18.770992 -10.025040 -10.013462 -10.011126 -10.008606 -9.979377 -9.924377 -9.894423 -9.234275 -9.217678 -9.211626 -7.768851 -7.060845 -7.045867 -7.045450 -7.044292 -7.038249 -7.029267 -7.028814 -7.023772 -7.022191 -5.791168 -5.786406 -5.779583 -0.967387 -0.885836 -0.832812 -0.811283 -0.795981 -0.727896 -0.696062 -0.688621 -0.614926 -0.567903 -0.524005 -0.501639 -0.468048 -0.437547 -0.433709 -0.426807 -0.415213 -0.410877 -0.382402 -0.362678 -0.358556 -0.343459 -0.341038 -0.327159 -0.319162 -0.313136 -0.312954 -0.306290 -0.302008 -0.287140 -0.249765 -0.238171 -0.218676 -0.124905 -0.075307 -0.065073 -0.049797 -0.049039 0.007012 0.015763 0.060200 0.077378 0.112196 0.139216 0.157075 0.160122 0.173980 0.182432 0.183361 0.201362 0.215908 0.229998 0.247855 0.257927 0.264110 0.280145 0.282727 0.314226 0.317938 0.320000 0.344423 0.351642 0.358470 0.367443 0.396496 0.413032 0.416815 0.437698 0.441233 0.447648 0.491014 0.504357 0.512490 0.527238 0.551305 0.558950 0.581061 0.622521 0.636304 0.646806 0.661763 0.676970 0.694923 0.697503 0.735315 0.745740 0.761668 0.785208 0.804680 0.854786 0.873112 0.886323 0.895130 0.932809 0.964307 1.014177 1.060096 1.077988 1.079777 1.091841 1.105098 1.155354 1.174549 1.215517 1.353030 1.647508 5.049839 5.087996 5.244840 5.812663 5.819871 5.845487 5.847345 5.863924 5.866686 5.877618 5.892096 5.939819 7.456643 8.742293 8.866985 8.893523 22.247650 22.444405 22.523882 22.562997 22.620339 22.642615 22.706954 41.524812 191.729816 217.640488 217.785273 217.811004 137.016862 137.016843 137.016806 121.095771 29.116874 15.955125 15.956468 15.955615 15.955467 15.952972 15.956327 15.957329 21.398783 21.398614 21.398637 18.392782 20.478586 20.498847 20.498971 20.478424 20.478364 20.498576 20.498791 20.497886 20.499546 17.453927 17.460349 17.471949 2.613027 1.930870 2.640396 2.612774 2.837512 1.639188 2.377833 2.108209 1.748451 1.710684 1.941945 1.895714 1.877282 1.602062 0.991169 2.091236 2.195958 1.169985 2.240314 1.966335 1.529803 1.373585 1.814803 1.383696 1.982835 1.801611 2.087701 2.096862 2.360966 2.525893 2.110604 1.884845 2.437156 1.988310 2.830689 2.439526 1.969966 2.967673 1.931592 2.803763 2.552658 1.126558 1.421005 1.379585 1.262115 1.227926 1.343326 1.011829 1.221695 1.428134 1.699529 1.698168 1.326476 1.400235 1.397106 1.907886 1.328595 1.665029 1.316801 1.981389 1.763593 2.143010 1.493437 2.540985 2.993800 2.357186 1.647645 3.144720 1.531663 2.356341 3.009714 2.383943 2.831112 2.854721 2.611279 2.766069 2.511019 2.844944 3.190293 2.813717 2.770325 3.175387 2.919221 3.212322 2.795927 2.676614 2.655667 2.964120 2.618155 2.782080 3.000196 3.121587 2.914517 3.075674 3.193099 3.168794 2.475801 2.666452 2.922624 3.313742 3.125700 3.834236 3.074834 4.004820 2.718920 5.166771 13.833663 13.886258 13.873228 16.523016 16.515255 16.513237 16.582148 16.533164 16.512216 16.560658 16.580456 16.503178 29.828895 34.845195 34.924468 34.924252 57.407211 57.408789 57.410855 57.404401 57.393877 57.375772 57.390628 105.844987 495.370466 561.891005 562.051538 562.066637 2.115873590603D+03 PT1107.300S 2017-07-30T21:07:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl S O C C C C C C C H H H H H 0.077576 0.061512 0.097177 0.465869 -0.149148 -0.457516 -0.182524 0.188998 -0.130558 -0.674392 0.120266 -0.601743 0.242021 0.245891 0.229085 0.223766 0.243720 0.00000 -10.02504 -10.01346 -10.01113 -10.00861 -9.97938 -9.92438 -9.89442 -9.23427 -9.21768 -9.21163 -7.76885 -7.06085 -7.04587 -7.04545 -7.04429 -7.03825 -7.02927 -7.02881 -7.02377 -7.02219 -5.79117 -5.78641 -5.77958 -0.96739 -0.88584 -0.83281 -0.81128 -0.79598 -0.72790 -0.69606 -0.68862 -0.61493 -0.56790 -0.52400 -0.50164 -0.46805 -0.43755 -0.43371 -0.42681 -0.41521 -0.41088 -0.38240 -0.36268 -0.35856 -0.34346 -0.34104 -0.32716 -0.31916 -0.31314 -0.31295 -0.30629 -0.30201 -0.28714 -0.24977 -0.23817 -0.21868 -0.12491 -0.07531 -0.06507 -0.04980 -0.04904 0.00701 0.01576 0.06020 0.07738 0.11220 0.13922 0.15708 0.16012 0.17398 0.18243 0.18336 0.20136 0.21591 0.23000 0.24786 0.25793 0.26411 0.28014 0.28273 0.31423 0.31794 0.32000 0.34442 0.35164 0.35847 0.36744 0.39650 0.41303 0.41682 0.43770 0.44123 0.44765 0.49101 0.50436 0.51249 0.52724 0.55130 0.55895 0.58106 0.62252 0.63630 0.64681 0.66176 0.67697 0.69492 0.69750 0.73531 0.74574 0.76167 0.78521 0.80468 0.85479 0.87311 0.88632 0.89513 0.93281 0.96431 1.01418 1.06010 1.07799 1.07978 1.09184 1.10510 1.15535 1.17455 1.21552 1.35303 1.64751 5.04984 5.08800 5.24484 5.81266 5.81987 5.84549 5.84735 5.86392 5.86669 5.87762 5.89210 5.93982 7.45664 8.74229 8.86698 8.89352 22.24765 22.44441 22.52388 22.56300 22.62034 22.64261 22.70695 41.52481 191.72982 217.64049 217.78527 217.81100 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 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 -100.75572 -100.73898 -100.73295 -88.16779 -18.77099 -10.02504 -10.01346 -10.01113 -10.00861 -9.97938 -9.92438 -9.89442 -9.23427 -9.21768 -9.21163 -7.76885 -7.06085 -7.04587 -7.04545 -7.04429 -7.03825 -7.02927 -7.02881 -7.02377 -7.02219 -5.79117 -5.78641 -5.77958 -0.96739 -0.88584 -0.83281 -0.81128 -0.79598 -0.72790 -0.69606 -0.68862 -0.61493 -0.56790 -0.52400 -0.50164 -0.46805 -0.43755 -0.43371 -0.42681 -0.41521 -0.41088 -0.38240 -0.36268 -0.35856 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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 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 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 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 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S 0.74386 1.22397 0.97531 1.00882 1.10550 0.90701 1.80437 1.78196 1.80049 0.22646 0.22880 0.22750 0.95238 0.66056 0.89435 0.92122 0.55217 0.90951 0.74385 1.22398 0.97516 1.00917 1.10024 0.91427 1.78758 1.79756 1.80186 0.22824 0.22737 0.22747 0.73340 0.86146 0.91115 0.65008 0.83088 0.93603 0.74386 1.22397 0.97524 1.00910 1.10383 0.91141 1.78861 1.79554 1.80265 0.22805 0.22738 0.22734 0.74735 0.83744 0.92198 0.65697 0.77637 0.93958 0.74111 1.22724 0.97931 1.00538 1.10408 0.86147 1.78993 1.79737 1.80674 0.21154 0.21023 0.20923 0.59759 0.69588 0.80942 0.30500 0.52372 0.81429 1.13257 0.85909 0.98162 0.86714 1.28934 1.09234 0.97306 0.40101 0.24607 0.34591 1.17425 0.81421 0.72461 0.64608 0.88104 0.88452 0.91655 0.08646 0.16281 0.19874 1.17441 0.81379 0.74058 0.68113 0.92093 0.79689 0.86279 -0.03217 -0.06941 0.27674 1.17462 0.81383 0.79106 0.31492 0.89239 0.86910 0.70276 0.00822 0.03825 0.14662 1.17441 0.81392 0.73786 0.66397 0.91449 0.80333 0.83820 -0.00770 -0.05907 0.19515 1.17423 0.81437 0.72427 0.69441 0.84697 0.92757 0.93609 0.12692 0.19589 0.23591 1.17437 0.81406 0.74028 0.52472 0.82743 0.87321 0.87561 -0.07907 -0.12777 0.20160 1.17439 0.81402 0.73089 0.80969 0.79672 0.87898 0.88604 0.08567 0.05982 0.27421 0.50681 0.25027 0.50647 0.24928 0.50852 0.25769 0.51031 0.27471 0.50841 0.25640 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl S O C C C C C C C H H H H H 0.075752 0.040233 0.083331 0.310467 -0.188157 -0.489258 -0.165672 0.248225 -0.074563 -0.676623 0.175551 -0.510414 0.242920 0.244254 0.233784 0.214984 0.235188 0.00000 -2.21851582e-02 -1.22807823e+00 -3.56634437e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0564 -3.1215 -0.9065 3.2509 -97.3125 -99.3159 -96.8224 5.9636 1.7110 0.2269 0.5044 -1.4990 0.9946 5.9636 1.7110 0.2269 -140.7822 -22.2312 14.6925 -36.5179 -28.2764 -0.6459 -50.9029 -5.5048 4.8135 1.4816 -3443.2733 -1395.5194 -252.4631 64.4453 -110.5198 35.5616 -173.2114 -124.4485 -187.0135 -814.9163 -620.8168 -277.8675 -54.4339 -39.6255 9.4394 0 -2122.3878472 4.631E-9 8.135E-5 0.3750206,-1.1144615,0.7394409,4.4337794,1.2721207,0.1687097 C01 [X(C7H5Cl3O1S1)] -0.0221852 -1.2280782 -0.3566344 @ -0.000018787 -0.000114025 -0.000031973 -0.000076101 -0.000054599 -0.000028117 -0.000083195 0.000065481 -0.000003636 0.000164877 -0.000126847 -0.000023045 0.000000972 0.000085818 0.000017989 0.000031476 -0.000065918 0.000020786 0.000023996 0.000387473 0.000098596 0.000019689 -0.000146096 -0.000021472 -0.000127885 -0.000010799 -0.000020951 0.000005370 0.000038782 0.000013401 0.000144279 0.000055934 0.000016274 -0.000060285 -0.000117513 -0.000020172 -0.000004174 0.000001456 -0.000005935 -0.000005984 0.000020418 -0.000023410 0.000005659 0.000003210 0.000006524 -0.000001036 -0.000015418 0.000002620 -0.000018872 -0.000007358 0.000002523 238.49829999999992 AuxInfo=1/0/N:10,6,8,9,11,7,12,1,2,3,5,4/CRV:3.3,4.3,5.3,6.3,7.3,11.1/rA:17ClClClSO1CC3C3C3CC3C3HHHHH/rB:;;;;;s4;s5s6s7;s1s7;s6;s2s9;s3s4s11;s6;s6;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000149268 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 45 C1[X(C7H5Cl3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.49829999999992 0 1 AuxInfo=1/0/N:10,6,8,9,11,7,12,1,2,3,5,4/CRV:3.3,4.3,5.3,6.3,7.3,11.1/rA:17ClClClSO1CC3C3C3CC3C3HHHHH/rB:;;;;;s4;s5s6s7;s1s7;s6;s2s9;s3s4s11;s6;s6;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8895.inp" -scrdir="/scratch/" chk=000149268-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 000149268 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 35 35 35 32 16 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000364 0.000086 0.041596 0.015836 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.826953e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1068.0796600630 162 356 162 61 61 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 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.49829999999992 AuxInfo=1/0/N:10,6,8,9,11,7,12,1,2,3,5,4/CRV:3.3,4.3,5.3,6.3,7.3,11.1/rA:17ClClClSO1CC3C3C3CC3C3HHHHH/rB:;;;;;s4;s5s6s7;s1s7;s6;s2s9;s3s4s11;s6;s6;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.000000 3.338501 0.000000 5.637059 3.441209 0.000000 4.398468 4.383461 3.094114 0.000000 3.086425 5.825504 6.691576 4.049409 0.000000 4.916365 6.657383 6.199825 3.109842 2.450286 0.000000 2.822331 4.084561 4.308093 1.830443 2.390458 2.579220 0.000000 3.391433 5.451809 5.714538 2.873945 1.264286 1.533603 1.484632 0.000000 1.783724 2.849022 4.076834 2.650208 3.035312 3.933108 1.396841 2.616795 0.000000 5.797458 7.987702 7.736314 4.647480 2.821267 1.537813 3.924171 2.558831 5.170635 0.000000 2.808078 1.786695 2.832321 2.648101 4.442653 4.923842 2.390391 3.838105 1.442134 6.313515 0.000000 4.032355 2.799264 1.772009 1.791972 4.934397 4.706286 2.567503 4.016021 2.357787 6.215925 1.384418 0.000000 5.327363 6.717948 5.915116 2.902490 3.171712 1.110006 2.813500 2.161769 4.163099 2.188244 4.965581 4.563863 0.000000 5.325554 6.733784 5.945923 2.935576 3.156934 1.110255 2.826649 2.159449 4.172926 2.187821 4.983523 4.590526 1.770918 0.000000 5.774374 8.168031 8.167199 5.134407 2.790177 2.189521 4.223108 2.825074 5.351270 1.103119 6.566606 6.595330 2.552897 3.108775 0.000000 6.839719 8.835314 8.221604 5.143044 3.914657 2.184249 4.751439 3.512453 6.073361 1.104134 7.107934 6.834890 2.523693 2.520786 1.792867 0.000000 5.767189 8.177263 8.188332 5.152262 2.767321 2.189164 4.228725 2.819440 5.354885 1.103003 6.576930 6.611849 3.108743 2.554495 1.774807 1.793188 0.000000 C7H5Cl3OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 238.49829999999992 AuxInfo=1/0/N:10,6,8,9,11,7,12,1,2,3,5,4/CRV:3.3,4.3,5.3,6.3,7.3,11.1/rA:17ClClClSO1CC3C3C3CC3C3HHHHH/rB:;;;;;s4;s5s6s7;s1s7;s6;s2s9;s3s4s11;s6;s6;s10;s10;s10;/rC:;;;;;;;;;;;;;;;;; 0.7811717 0.3736291 0.2535486 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4851 NPrTT= 22841 LenC2= 4123 LenP2D= 12857. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 1.45D-03 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 153 154 154 154 154 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 0 1 -2122.13178747063 -2121.22363459591 0.908152874723 -2122.09349537526 -0.869860779355 -2122.33895446650 -0.245459091231 -2122.35788432872 -0.018929862229 -2122.38373837612 -0.025854047391 -2122.38602933486 -0.002290958750 -2122.38752065118 -0.001491316312 -2122.38754553587 -0.000024884688 -2122.38765164510 -0.000106109234 -2122.38765403546 -0.000002390358 -2122.38786669074 -0.000212655280 -2122.38786685740 -0.000000166665 -2122.38786640275 0.000000454654 -2122.38786694763 -0.000000544886 -2122.38786696566 -0.000000018030 -2122.38786696601 -0.000000000347 -2122.38786696608 -0.000000000069 -2122.38786696611 -0.000000000033 -2122.38786696612 -0.000000000011 -2122.38786697 20 2.115873429195e+03 -7.163046260720e+03 1.856705304496e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431018. IVT= 99520 IEndB= 99520 NGot= 939524096 MDV= 852258371 LenX= 852258371 LenY= 852231686 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= 13203 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= 17. Will process 18 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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= 939523760 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89336925. 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.14D-14 1.85D-09 XBig12= 4.69D+02 1.70D+01. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.14D-14 1.85D-09 XBig12= 2.15D+02 3.26D+00. 51 vectors produced by pass 2 Test12= 1.14D-14 1.85D-09 XBig12= 1.41D+00 2.16D-01. 51 vectors produced by pass 3 Test12= 1.14D-14 1.85D-09 XBig12= 3.31D-03 6.74D-03. 44 vectors produced by pass 4 Test12= 1.14D-14 1.85D-09 XBig12= 2.38D-06 1.71D-04. 16 vectors produced by pass 5 Test12= 1.14D-14 1.85D-09 XBig12= 6.71D-10 2.96D-06. 2 vectors produced by pass 6 Test12= 1.14D-14 1.85D-09 XBig12= 1.77D-13 4.68D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 266 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.757 5.153 145.269 -0.089 0.054 54.109 351.706 33.066 331.112 -0.340 0.128 81.907 (Enter /mnt/data/applications/G09/g09/l716.exe) PT564.500S 2017-07-30T21:10:29.000+02:00 -100.75572 -100.73899 -100.73295 -88.16779 -18.77099 -10.02504 -10.01347 -10.01113 -10.00861 -9.97938 -9.92438 -9.89443 -9.23427 -9.21769 -9.21163 -7.76885 -7.06085 -7.04586 -7.04545 -7.04430 -7.03825 -7.02927 -7.02882 -7.02377 -7.02219 -5.79117 -5.78641 -5.77959 -0.96739 -0.88584 -0.83281 -0.81129 -0.79598 -0.72790 -0.69606 -0.68862 -0.61493 -0.56791 -0.52401 -0.50164 -0.46805 -0.43755 -0.43371 -0.42681 -0.41522 -0.41088 -0.38240 -0.36268 -0.35856 -0.34346 -0.34104 -0.32716 -0.31916 -0.31314 -0.31295 -0.30629 -0.30201 -0.28714 -0.24977 -0.23817 -0.21868 -0.12491 -0.07531 -0.06508 -0.04980 -0.04904 0.00701 0.01576 0.06020 0.07738 0.11220 0.13922 0.15708 0.16012 0.17397 0.18243 0.18337 0.20138 0.21591 0.23000 0.24787 0.25793 0.26412 0.28015 0.28274 0.31421 0.31795 0.32002 0.34442 0.35165 0.35848 0.36745 0.39650 0.41303 0.41680 0.43770 0.44125 0.44765 0.49101 0.50435 0.51251 0.52726 0.55129 0.55895 0.58105 0.62249 0.63631 0.64680 0.66177 0.67697 0.69492 0.69751 0.73532 0.74573 0.76166 0.78519 0.80469 0.85478 0.87310 0.88632 0.89512 0.93283 0.96434 1.01420 1.06010 1.07799 1.07976 1.09185 1.10512 1.15536 1.17457 1.21553 1.35304 1.64754 5.04983 5.08801 5.24483 5.81263 5.81983 5.84546 5.84734 5.86390 5.86667 5.87761 5.89208 5.93979 7.45665 8.74228 8.86697 8.89352 22.24765 22.44440 22.52388 22.56299 22.62034 22.64261 22.70695 41.52481 191.72981 217.64048 217.78527 217.81100 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 Cl Cl Cl S O C C C C C C C H H H H H 0.075723 0.040239 0.083338 0.310398 -0.188184 -0.489271 -0.165731 0.248283 -0.074469 -0.676612 0.175533 -0.510391 0.242931 0.244263 0.233782 0.214981 0.235188 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 Cl Cl Cl S O C C C C C C C 0.075723 0.040239 0.083338 0.310398 -0.188184 -0.002077 -0.165731 0.248283 -0.074469 0.007339 0.175533 -0.510391 0.00000 1.13912379e-03 -1.27907751e+00 -2.13787960e-03 1.83756506e+02 5.15307746e+00 1.45269232e+02 -8.87963978e-02 5.40006937e-02 5.41089450e+01 -0.0027 0.0014 0.0018 1.3028 6.7706 7.4464 38.4096 45.2089 74.2910 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 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 38.4086 45.1952 74.2903 91.8070 106.7635 165.4983 178.6571 183.3373 234.7010 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