Gaussian 09 GINC-KIMIK2022 CBGUSER 000211692 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA)GFInput nosymm 376.6005699999999 0 1 AuxInfo=1/0/N:11,13,15,12,7,9,14,16,8,10,2,1,6,5,4,3/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:23IClSS1O1NCC3C3C3CC3C3C3C3C3HHHHHHH/rB:;;;;;s3;s5s6s7;s6;s3s4s6;s7;s9;s9;s2s12;s13;s1s14s15;s7;s11;s11;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13006.inp" -scrdir="/scratch/" chk=000211692.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000211692 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 127 35 32 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 126.9004000 34.9688527 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R24 1 2 3 3 4 5 6 6 6 7 7 7 9 9 11 11 11 12 12 13 13 14 15 15 16 14 7 10 10 8 8 9 10 8 11 17 12 13 18 19 20 14 21 15 22 16 16 23 2.1077 1.7177 1.8266 1.7747 1.6069 1.2014 1.4522 1.455 1.3961 1.5191 1.5116 1.1212 1.4003 1.4052 1.0999 1.103 1.1005 1.402 1.0932 1.3952 1.0908 1.3957 1.3996 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A37 A38 A39 A40 7 8 8 9 3 3 3 8 8 11 5 5 6 6 6 12 3 3 4 7 7 7 18 18 19 9 9 14 9 9 15 2 2 12 13 13 16 1 1 14 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 9 10 10 8 11 17 11 17 17 6 7 7 12 13 13 4 6 6 18 19 20 19 20 20 14 21 21 15 22 22 12 16 16 16 23 23 14 15 15 95.4836 120.6972 117.8448 121.4572 106.194 110.1179 108.9075 111.5119 109.1053 110.8651 121.5158 127.0693 111.4104 119.73 119.1622 121.1029 123.7304 109.0084 127.254 111.7888 111.1399 112.8661 106.9276 106.917 106.858 118.6561 121.2264 120.1156 119.1334 120.6221 120.2396 116.6798 122.3905 120.9292 120.5664 119.1843 120.2493 124.4273 115.9653 119.6073 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D53 D54 D55 D56 10 10 10 7 7 9 9 10 10 8 8 10 10 8 8 9 9 3 3 11 11 17 17 3 3 3 8 8 8 17 17 17 6 6 13 13 6 6 12 12 9 9 21 21 9 9 22 22 2 2 12 12 13 13 23 23 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 7 7 7 10 10 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 8 11 17 4 6 5 7 5 7 12 13 12 13 3 4 3 4 5 6 5 6 5 6 18 19 20 18 19 20 18 19 20 14 21 14 21 15 22 15 22 2 16 2 16 16 23 16 23 1 15 1 15 1 14 1 14 -1.5914 119.2749 -118.9617 179.3919 0.3074 -2.9258 177.7911 176.7553 -2.5277 -123.3522 55.8524 56.9782 -123.8171 1.2382 -177.8053 -179.0832 1.8733 -176.7731 2.461 63.2634 -117.5026 -59.5347 119.6993 64.1659 -176.4437 -56.41 -178.2125 -58.8221 61.2116 -56.4271 62.9633 -177.0031 179.9806 -0.5129 0.7917 -179.7018 -179.6642 -0.4676 -0.4708 178.7258 179.7499 -0.5048 0.2378 179.983 -0.1494 179.9164 -179.3491 0.7167 -0.3034 179.6333 179.9662 -0.0971 -179.6283 0.4298 0.3052 -179.6367 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 130 138 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 23 23 23 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= 7381 NPrTT= 35584 LenC2= 6553 LenP2D= 20776. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 199 RedAO= T EigKep= 5.91D-04 NBF= 199 NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 130 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00435 0.00591 0.00926 0.01209 0.01331 0.01876 0.02063 0.02077 0.02087 0.02102 0.02113 0.02121 0.02131 0.02249 0.02852 0.04416 0.04616 0.05705 0.05754 0.05903 0.07867 0.13559 0.14562 0.15407 0.15987 0.16006 0.16025 0.16032 0.16079 0.17083 0.21245 0.22479 0.22804 0.23337 0.24319 0.24850 0.25007 0.25010 0.25204 0.25668 0.26444 0.29163 0.30414 0.30884 0.31572 0.32014 0.33374 0.33676 0.33779 0.34263 0.34562 0.34719 0.36702 0.37950 0.41665 0.42025 0.43436 0.45503 0.45783 0.45946 0.47253 0.47849 0.96290 RFO step: Lambda=-1.87048993D-07. 1 2 0.00118556 0.00000093 0.00000063 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 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 A37 A38 A39 A40 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 D53 D54 D55 D56 4.03864 3.42260 3.59352 3.44527 3.17164 2.36585 2.69963 2.73980 2.67492 2.89357 2.91162 2.08604 2.66394 2.66536 2.08406 2.08698 2.08434 2.66143 2.06420 2.66310 2.06533 2.67321 2.67468 2.06569 1.61800 2.08898 2.06278 2.13137 1.85356 1.96714 1.87013 1.94998 1.88835 1.93030 2.16184 2.15274 1.96851 2.08466 2.09099 2.10731 2.14016 1.92129 2.22165 1.93070 1.90542 1.94015 1.89624 1.89314 1.89738 2.08140 2.10864 2.09313 2.08424 2.10398 2.09494 2.04585 2.12603 2.11130 2.10709 2.08882 2.08727 2.13758 2.07062 2.07499 -0.01198 2.12861 -2.02721 3.12064 -0.00728 -0.01378 3.11380 3.11710 -0.03850 -2.08532 1.03324 1.06742 -2.09721 0.02784 -3.09928 -3.12474 0.03133 -3.12662 0.02890 1.00516 -2.12250 -1.12377 2.03175 1.10578 -3.09163 -0.99861 -3.09184 -1.00606 1.08696 -0.98721 1.09856 -3.09160 3.12709 -0.01896 0.00875 -3.13729 -3.12301 0.01066 -0.00476 3.12891 3.13912 -0.00542 0.00193 3.14058 -0.00265 3.14108 -3.13637 0.00737 -0.00323 3.13670 3.14144 -0.00181 -3.13730 0.00589 0.00215 -3.13785 0.00005 0.00002 0.00010 -0.00001 0.00012 0.00007 0.00001 -0.00006 0.00013 0.00006 0.00000 0.00000 -0.00003 0.00002 0.00001 0.00001 0.00000 0.00006 0.00001 0.00002 0.00001 0.00005 0.00004 -0.00001 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00004 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00001 -0.00007 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00005 -0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00005 0.00001 -0.00006 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00004 0.00004 -0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00011 0.00004 -0.00005 -0.00003 -0.00001 0.00003 0.00002 0.00001 0.00002 0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00007 -0.00001 0.00008 0.00001 -0.00002 -0.00003 0.00004 -0.00003 0.00002 -0.00002 0.00003 -0.00001 0.00003 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 0.00002 -0.00003 0.00000 -0.00003 0.00002 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00004 -0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00017 0.00022 0.00021 -0.00024 -0.00014 0.00016 0.00026 -0.00003 0.00007 0.00022 0.00001 0.00041 0.00021 0.00007 0.00018 -0.00012 -0.00002 -0.00007 -0.00017 -0.00008 -0.00018 -0.00010 -0.00021 0.00011 0.00010 0.00009 0.00014 0.00013 0.00013 0.00015 0.00013 0.00013 -0.00011 -0.00003 0.00010 0.00017 0.00009 0.00010 -0.00012 -0.00010 0.00003 0.00000 -0.00004 -0.00007 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00011 0.00003 -0.00009 -0.00005 0.00007 -0.00004 0.00008 0.00031 0.00011 0.00060 -0.00016 0.00018 0.00012 -0.00017 -0.00013 0.00038 0.00016 -0.00011 0.00002 -0.00006 0.00001 0.00002 0.00002 0.00000 0.00010 0.00001 0.00003 0.00003 0.00009 0.00010 -0.00003 0.00003 0.00006 0.00009 -0.00014 -0.00013 0.00014 -0.00039 0.00036 -0.00024 0.00020 0.00018 -0.00025 0.00007 0.00003 -0.00002 0.00000 0.00036 -0.00002 -0.00034 0.00011 0.00001 0.00006 -0.00011 0.00001 -0.00009 0.00013 -0.00003 -0.00011 -0.00001 -0.00006 0.00007 0.00016 0.00001 -0.00017 -0.00001 0.00006 -0.00005 -0.00006 -0.00001 0.00006 0.00062 0.00107 0.00114 0.00001 -0.00008 0.00044 0.00073 0.00080 0.00109 0.00074 0.00118 0.00036 0.00080 -0.00056 -0.00067 -0.00019 -0.00030 -0.00074 -0.00103 -0.00105 -0.00134 -0.00137 -0.00166 0.00085 0.00080 0.00073 0.00104 0.00098 0.00092 0.00112 0.00106 0.00099 0.00034 0.00016 -0.00010 -0.00028 -0.00031 -0.00017 0.00013 0.00028 -0.00018 -0.00009 0.00000 0.00009 0.00003 0.00006 -0.00011 -0.00008 -0.00013 0.00035 -0.00023 0.00025 0.00024 -0.00022 0.00021 -0.00025 0.00033 0.00008 0.00064 -0.00020 0.00016 0.00010 -0.00017 -0.00012 0.00049 0.00020 -0.00017 0.00000 -0.00007 0.00004 0.00004 0.00004 0.00002 0.00012 0.00001 0.00004 0.00003 0.00011 0.00012 -0.00003 0.00004 -0.00001 0.00008 -0.00007 -0.00012 0.00012 -0.00042 0.00040 -0.00026 0.00022 0.00016 -0.00022 0.00006 0.00006 -0.00005 -0.00001 0.00035 -0.00001 -0.00034 0.00012 0.00004 0.00008 -0.00014 0.00001 -0.00012 0.00015 -0.00001 -0.00014 -0.00001 -0.00006 0.00007 0.00020 0.00000 -0.00020 -0.00002 0.00006 -0.00004 -0.00006 -0.00002 0.00009 0.00080 0.00130 0.00135 -0.00023 -0.00023 0.00059 0.00099 0.00077 0.00116 0.00096 0.00119 0.00077 0.00101 -0.00049 -0.00050 -0.00032 -0.00032 -0.00080 -0.00120 -0.00112 -0.00152 -0.00147 -0.00187 0.00097 0.00089 0.00082 0.00119 0.00111 0.00104 0.00127 0.00120 0.00113 0.00023 0.00013 0.00000 -0.00011 -0.00022 -0.00006 0.00002 0.00018 -0.00015 -0.00008 -0.00005 0.00002 0.00006 0.00008 -0.00010 -0.00007 -0.00012 0.00023 -0.00020 0.00016 0.00020 -0.00015 0.00017 -0.00017 4.03897 3.42267 3.59415 3.44507 3.17180 2.36595 2.69946 2.73968 2.67541 2.89376 2.91145 2.08603 2.66387 2.66540 2.08410 2.08702 2.08437 2.66154 2.06421 2.66314 2.06536 2.67332 2.67480 2.06566 1.61804 2.08897 2.06286 2.13131 1.85344 1.96727 1.86971 1.95038 1.88809 1.93052 2.16200 2.15252 1.96857 2.08472 2.09094 2.10730 2.14051 1.92127 2.22131 1.93083 1.90546 1.94023 1.89610 1.89315 1.89726 2.08155 2.10863 2.09299 2.08423 2.10392 2.09501 2.04605 2.12603 2.11111 2.10707 2.08888 2.08723 2.13752 2.07060 2.07507 -0.01118 2.12990 -2.02586 3.12041 -0.00751 -0.01319 3.11479 3.11787 -0.03734 -2.08436 1.03443 1.06820 -2.09620 0.02735 -3.09978 -3.12506 0.03101 -3.12743 0.02769 1.00404 -2.12402 -1.12524 2.02988 1.10674 -3.09074 -0.99779 -3.09065 -1.00495 1.08800 -0.98594 1.09976 -3.09048 3.12732 -0.01883 0.00875 -3.13740 -3.12324 0.01060 -0.00475 3.12909 3.13896 -0.00551 0.00188 3.14060 -0.00259 3.14117 -3.13646 0.00729 -0.00336 3.13693 3.14124 -0.00165 -3.13711 0.00574 0.00232 -3.13802 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000131 0.000028 0.006070 0.001185 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.627540e-07 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 R24 1 2 3 3 4 5 6 6 6 7 7 7 9 9 11 11 11 12 12 13 13 14 15 15 16 14 7 10 10 8 8 9 10 8 11 17 12 13 18 19 20 14 21 15 22 16 16 23 2.1372 1.8112 1.9016 1.8232 1.6784 1.252 1.4286 1.4498 1.4155 1.5312 1.5408 1.1039 1.4097 1.4104 1.1028 1.1044 1.103 1.4084 1.0923 1.4093 1.0929 1.4146 1.4154 1.0931 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A37 A38 A39 A40 7 8 8 9 3 3 3 8 8 11 5 5 6 6 6 12 3 3 4 7 7 7 18 18 19 9 9 14 9 9 15 2 2 12 13 13 16 1 1 14 3 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 10 9 10 10 8 11 17 11 17 17 6 7 7 12 13 13 4 6 6 18 19 20 19 20 20 14 21 21 15 22 22 12 16 16 16 23 23 14 15 15 92.7047 119.6896 118.1888 122.1187 106.2012 112.7089 107.1508 111.7254 108.1945 110.5981 123.8644 123.3428 112.7876 119.442 119.8046 120.74 122.6221 110.0817 127.2909 110.6212 109.1726 111.1623 108.6465 108.4691 108.7119 119.2555 120.8163 119.9277 119.4183 120.5492 120.031 117.2186 121.8125 120.9687 120.7276 119.6805 119.5918 122.4742 118.6378 118.8879 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-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 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 D53 D54 D55 10 10 10 7 7 9 9 10 10 8 8 10 10 8 8 9 9 3 3 11 11 17 17 3 3 3 8 8 8 17 17 17 6 6 13 13 6 6 12 12 9 9 21 21 9 9 22 22 2 2 12 12 13 13 23 3 3 3 3 3 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 7 7 7 10 10 8 8 8 8 9 9 9 9 10 10 10 10 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 8 11 17 4 6 5 7 5 7 12 13 12 13 3 4 3 4 5 6 5 6 5 6 18 19 20 18 19 20 18 19 20 14 21 14 21 15 22 15 22 2 16 2 16 16 23 16 23 1 15 1 15 1 14 1 -0.6861 121.9602 -116.1508 178.7995 -0.4172 -0.7895 178.4077 178.5967 -2.2061 -119.4799 59.2002 61.1589 -120.161 1.5952 -177.5756 -179.0344 1.7948 -179.1424 1.6556 57.5916 -121.6104 -64.3873 116.4107 63.3564 -177.1375 -57.2161 -177.1492 -57.6431 62.2783 -56.5632 62.9429 -177.1358 179.1688 -1.0861 0.5013 -179.7536 -178.9354 0.6107 -0.2728 179.2733 179.8581 -0.3107 0.1107 179.9419 -0.1521 179.9707 -179.7005 0.4222 -0.1853 179.7195 179.9914 -0.1037 -179.7542 0.3373 0.1232 -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|-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 0 376.6005699999999 AuxInfo=1/0/N:11,13,15,12,7,9,14,16,8,10,2,1,6,5,4,3/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:23IClSS1O1NCC3C3C3CC3C3C3C3C3HHHHHHH/rB:;;;;;s3;s5s6s7;s6;s3s4s6;s7;s9;s9;s2s12;s13;s1s14s15;s7;s11;s11;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.519313 0.000000 8.858146 7.203304 0.000000 7.071906 5.197419 2.983055 0.000000 6.889799 6.354882 3.863972 4.998574 0.000000 6.349751 5.125861 2.590864 2.692109 2.318668 0.000000 8.635035 7.385604 1.826553 4.245624 2.439471 2.455034 0.000000 7.180152 6.210369 2.681712 3.981505 1.201366 1.452226 1.519084 0.000000 4.895613 3.966121 3.998989 3.128662 2.832685 1.454976 3.829017 2.526509 0.000000 7.196269 5.570804 1.774664 1.606906 3.544427 1.396126 2.665569 2.439697 2.487220 0.000000 9.427211 7.887385 2.742369 5.234586 3.083809 3.512825 1.511608 2.505320 4.769707 3.730701 0.000000 4.426363 2.660564 4.718662 3.239690 3.931304 2.469534 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0.000000 3.526714 0.000000 8.992185 7.362968 0.000000 7.167875 5.392031 3.072454 0.000000 6.943884 6.384114 3.976150 5.131297 0.000000 6.411438 5.219221 2.664544 2.774758 2.366738 0.000000 8.692439 7.455198 1.901607 4.349101 2.453433 2.465748 0.000000 7.211229 6.238288 2.754184 4.047533 1.251952 1.428580 1.531209 0.000000 4.961779 4.077754 4.068641 3.205253 2.852845 1.449838 3.826245 2.488899 0.000000 7.278029 5.709329 1.823161 1.678359 3.611331 1.415508 2.695779 2.440278 2.507581 0.000000 9.499227 7.979150 2.872674 5.427211 3.052895 3.578793 1.540764 2.542663 4.815147 3.840048 0.000000 4.457190 2.756298 4.799197 3.362366 3.902275 2.469521 4.787162 3.559669 1.409696 3.147623 5.527222 0.000000 4.417473 4.629192 5.019865 4.223970 3.062830 2.474715 4.532377 3.107000 1.410446 3.583261 5.627952 2.451369 0.000000 3.132889 1.811161 6.181403 4.457659 4.855337 3.755796 6.095854 4.756844 2.431307 4.480774 6.820686 1.408366 2.818978 0.000000 3.077371 4.128027 6.355464 5.139068 4.214146 3.761457 5.900037 4.431153 2.434740 4.798012 6.902134 2.823250 1.409251 2.436989 0.000000 2.137156 2.825341 6.863312 5.249131 5.000591 4.274988 6.582211 5.126822 2.825261 5.176194 7.436346 2.456609 2.455122 1.414602 1.415380 0.000000 9.205524 8.300933 2.464284 4.978918 2.796347 3.156611 1.103884 2.149121 4.443513 3.387191 2.188435 5.576498 4.874307 6.820538 6.264004 7.129719 0.000000 10.555762 8.955125 3.100280 5.969181 4.068773 4.460868 2.187941 3.500194 5.784592 4.465866 1.102838 6.500969 6.601503 7.831400 7.914780 8.472721 2.515685 0.000000 9.498112 8.242715 3.844114 6.240580 2.790329 4.033596 2.170547 2.761409 5.089476 4.600983 1.104382 5.852467 5.713396 7.032879 6.917623 7.516335 2.535286 1.792970 0.000000 9.242777 7.377664 3.053929 5.216716 3.382272 3.567263 2.194896 2.828232 4.691669 3.769443 1.102987 5.130030 5.700570 6.421449 6.883102 7.209386 3.108895 1.789843 1.793825 0.000000 5.302786 2.859873 4.545662 3.126886 4.308858 2.701577 4.760176 3.781718 2.181310 3.026196 5.317939 1.092327 3.444037 2.170647 3.915557 3.442826 5.683787 6.223644 5.773057 4.743219 0.000000 5.247164 5.722007 4.946407 4.624524 2.851745 2.705232 4.287518 2.982744 2.179650 3.787300 5.494163 3.442660 1.092925 3.911880 2.173044 3.443443 4.383867 6.401005 5.511251 5.777252 4.349751 0.000000 3.119794 4.998435 7.168503 6.045475 4.795995 4.641184 6.609108 5.157382 3.425195 5.690179 7.649443 3.916363 2.169438 3.428449 1.093116 2.173993 6.830304 8.648183 7.574483 7.732427 5.008669 2.497508 0.000000 0.6225818 0.1096255 0.1024660 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 192 192 192 192 192 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 7381 NPrTT= 35584 LenC2= 6525 LenP2D= 20620. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 199 RedAO= T EigKep= 6.57D-04 NBF= 199 NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1781.64651079930 -1781.45483236486 0.191678434446 -1781.80734207158 -0.352509706725 -1781.84903327365 -0.041691202070 -1781.91818733245 -0.069154058799 -1781.92384856556 -0.005661233106 -1781.92453019353 -0.000681627975 -1781.92475541797 -0.000225224442 -1781.92476793432 -0.000012516349 -1781.92476946813 -0.000001533809 -1781.92476965742 -0.000000189286 -1781.92476969583 -0.000000038415 -1781.92476970005 -0.000000004216 -1781.92476970081 -0.000000000759 -1781.92476970085 -0.000000000042 -1781.92476970088 -0.000000000030 -1781.92476970 16 1.769046194442e+03 -6.921548655742e+03 2.012109673428e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=202154637. IVT= 139787 IEndB= 139787 NGot= 939524096 MDV= 741369360 LenX= 741369360 LenY= 741329318 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= 19900 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 1.10681808e+00 -9.01806554e-01 -1.21887593e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 53 17 16 16 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.011478997 0.001261660 -0.003074852 -0.024741213 0.026759496 -0.027104258 0.025691761 0.025754964 0.012559422 -0.025789250 0.050676581 0.015942342 -0.016568059 -0.069660237 -0.019798589 -0.005827906 -0.009908558 -0.005782580 0.003892798 -0.016706321 0.008707581 0.001362566 0.062270787 0.021331357 0.014902240 -0.002819881 0.001536960 0.011219283 -0.034872339 -0.010678156 0.010549778 -0.009132844 -0.018627777 0.005659006 -0.000297469 0.000531914 0.007695179 -0.002028531 0.002863732 0.017203415 -0.009921049 0.011268626 0.000245996 -0.010179286 0.008320273 -0.006297504 -0.007146585 0.004976983 -0.006006670 0.004633724 -0.007476580 0.002102941 0.001195663 0.002264235 -0.000764236 -0.002550454 0.001357535 -0.002984531 0.002650543 0.000601583 -0.000692920 -0.000921558 0.000303726 0.000656818 -0.000238353 0.000893522 -0.000030495 0.001180047 -0.000917000 0.069660237 0.017388040 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1781.94281682920 -1781.94283110965 -0.000014280446 -1781.94282927442 0.000001835222 -1781.94283145812 -0.000002183697 -1781.94283150614 -0.000000048018 -1781.94283152655 -0.000000020412 -1781.94283152717 -0.000000000615 -1781.94283152734 -0.000000000176 -1781.94283152734 0.000000000005 -1781.94283152738 -0.000000000041 -1781.94283153 10 1.768092384481e+03 -6.874015414458e+03 1.988921373817e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=202154637. IVT= 139787 IEndB= 139787 NGot= 939524096 MDV= 741369360 LenX= 741369360 LenY= 741329318 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= 19900 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 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 -100.721217 -88.133633 -88.074757 -18.791130 -14.102494 -10.053152 -10.032396 -9.995250 -9.987197 -9.982801 -9.982375 -9.948727 -9.945497 -9.943502 -9.924878 -9.200205 -7.734875 -7.676653 -7.026294 -7.012167 -7.011572 -5.757589 -5.753084 -5.744743 -5.699847 -5.694119 -5.686768 -1.007725 -0.932354 -0.838972 -0.799780 -0.776597 -0.746566 -0.726053 -0.698984 -0.679545 -0.654358 -0.622108 -0.597779 -0.583379 -0.576079 -0.529913 -0.480830 -0.470369 -0.452158 -0.447877 -0.427527 -0.423249 -0.412160 -0.406506 -0.390807 -0.381527 -0.373863 -0.362797 -0.354835 -0.352355 -0.345935 -0.344810 -0.330852 -0.311401 -0.290276 -0.289322 -0.259076 -0.257670 -0.245938 -0.244250 -0.231538 -0.228318 -0.208910 -0.114320 -0.088882 -0.085509 -0.070566 -0.053751 -0.040972 -0.019084 -0.003610 0.040301 0.043118 0.046054 0.058517 0.062597 0.072407 0.091441 0.097199 0.120724 0.124555 0.130454 0.140214 0.142981 0.154684 0.155826 0.166483 0.177268 0.204150 0.215645 0.224370 0.240189 0.240684 0.252737 0.266147 0.275931 0.285297 0.293857 0.296944 0.306271 0.322305 0.325723 0.334199 0.346414 0.353096 0.353915 0.361368 0.372417 0.376476 0.386548 0.391047 0.402400 0.409050 0.422784 0.432798 0.443261 0.451887 0.466380 0.476812 0.487289 0.500518 0.522536 0.525179 0.541912 0.569735 0.579498 0.584116 0.598785 0.604891 0.621941 0.631895 0.644944 0.662688 0.682676 0.698794 0.707351 0.731902 0.751372 0.756179 0.788929 0.798961 0.808107 0.833573 0.879497 0.888626 0.906510 0.920440 0.933616 0.941651 0.965680 0.977030 0.992693 1.025654 1.036662 1.075323 1.089554 1.121455 1.143186 1.154755 1.206840 1.243753 1.312469 1.408463 1.426926 1.668115 5.086336 5.090226 5.110433 5.152843 5.176737 5.202198 5.862492 5.893438 5.902740 7.317424 7.465292 8.820541 13.004130 22.251624 22.383835 22.391980 22.486622 22.535330 22.545550 22.600366 22.612733 22.650765 22.746568 31.468562 41.517596 191.551023 191.725802 217.735456 137.016818 121.095856 121.096003 29.116625 22.044554 15.956338 15.958069 15.956123 15.956211 15.957272 15.956530 15.953603 15.954913 15.954324 15.956921 21.398167 18.392336 18.391334 20.478670 20.497729 20.497968 17.453581 17.459709 17.472109 17.450284 17.462094 17.470620 2.448212 2.118408 1.791190 2.026173 2.051540 1.934290 1.565692 1.985142 1.803542 1.222254 1.892501 1.628794 1.537621 1.672963 1.582111 1.362871 1.467436 1.303401 1.419520 1.452225 1.696873 1.639713 2.053425 1.631678 1.200946 1.296379 1.359029 1.699058 1.751299 1.575612 1.338452 1.692259 1.719887 1.759200 1.584523 1.874793 2.063661 1.711964 0.817550 1.690194 1.336832 1.932219 2.014802 1.418521 1.631519 1.531302 2.112417 2.115348 2.568953 2.546794 0.364946 0.376181 0.374281 1.774843 2.125104 1.507306 1.342074 1.478418 1.591124 1.487224 1.282201 1.618412 1.279039 1.120962 1.655129 1.389194 1.255423 1.476308 1.375907 1.237125 1.738707 1.429394 2.020991 1.408203 1.716034 1.929298 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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 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 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|23 H 1S|2S 1.03654 0.96031 0.69553 1.05942 1.06997 0.29025 0.81630 0.83603 0.00777 0.02932 0.02967 0.74384 1.22400 0.97493 1.00970 1.09373 0.92686 1.79828 1.79504 1.79395 0.22739 0.22798 0.22813 0.86952 0.82468 0.80999 0.85017 0.81163 0.79737 0.74112 1.22722 0.97927 1.00652 1.09528 0.86410 1.79202 1.79393 1.80784 0.21151 0.21145 0.20923 0.62098 0.64443 0.82156 0.38783 0.43529 0.82745 0.74107 1.22732 0.97799 1.00840 1.08243 0.85842 1.80489 1.79442 1.79608 0.21005 0.21226 0.21228 0.78067 0.63932 0.65277 0.71666 0.44782 0.66454 1.13255 0.85910 0.98033 0.85937 1.29497 1.06161 1.01157 0.39841 0.23710 0.34555 1.15924 0.83094 0.82497 0.73705 0.97189 0.98818 1.11592 0.13844 0.04217 0.39583 1.17437 0.81402 0.71439 0.78260 0.88367 0.80709 0.91770 0.11610 0.14153 0.20882 1.17458 0.81399 0.79518 0.22166 0.89144 0.83931 0.74008 0.06624 0.04376 0.13611 1.17435 0.81409 0.76144 0.32082 0.78571 0.91058 0.88340 -0.15526 0.00343 -0.01875 1.17462 0.81408 0.77777 0.67709 0.87246 0.87023 0.76379 0.22019 0.15754 0.27740 1.17424 0.81437 0.72718 0.67957 0.91264 0.94562 0.85065 0.18717 0.21831 0.11493 1.17437 0.81399 0.75644 0.51875 0.89848 0.87923 0.84285 0.02298 0.21781 0.17699 1.17438 0.81403 0.75761 0.53570 0.91829 0.86037 0.83772 0.08210 0.16352 0.20142 1.17446 0.81395 0.74487 0.67334 0.89454 0.83461 0.81588 -0.08131 0.03713 0.09689 1.17440 0.81408 0.75811 0.51936 0.91010 0.86598 0.83508 -0.06751 0.17264 0.14212 1.17451 0.81398 0.73966 0.71403 0.79868 0.86881 0.86161 0.07015 0.13707 0.18488 0.50516 0.18369 0.50858 0.25131 0.50481 0.24026 0.50718 0.25424 0.50722 0.19645 0.51131 0.22816 0.51187 0.23038 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 23 I Cl S S O N C C C C C C C C C C H H H H H H H 0.168888 -0.007196 0.322940 0.172636 -0.180567 -0.204630 -0.560301 0.277649 0.520193 -0.605171 -0.624675 -0.301889 -0.345150 -0.004370 -0.124355 -0.363387 0.311152 0.240111 0.254924 0.238578 0.296330 0.260535 0.257758 0.00000 1.08664188e+00 -8.91028800e-01 9.65624883e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7620 -2.2648 0.2454 3.5802 -116.1912 -138.4274 -128.6471 -1.3363 -5.2821 -8.8411 11.5640 -10.6721 -0.8919 -1.3363 -5.2821 -8.8411 213.2057 -53.8254 -8.8686 38.6045 -60.3023 -4.6552 63.9502 -26.6930 0.8398 -2.6664 -6988.7451 -1613.0426 -819.6717 -246.2489 -364.3913 -252.2162 -90.9533 -337.6228 -69.4591 -1548.3409 -1425.9471 -383.0004 -42.5343 -124.1409 -96.4176 0 -1781.9428315 4.769E-9 5.057E-5 8.5975507,-7.9344555,-0.6630952,-0.9934841,-3.9271076,-6.5731427 C01 [X(C10H7Cl1I1N1O1S2)] 1.0866419 -0.8910288 0.0965625 @ -0.000053827 0.000005850 -0.000008252 -0.000013850 0.000009363 -0.000009526 -0.000012744 0.000051945 0.000042674 -0.000094847 0.000075870 0.000018892 0.000010909 -0.000070549 -0.000027531 -0.000114748 -0.000119309 -0.000017845 0.000074455 -0.000076969 -0.000103043 -0.000078644 0.000045998 0.000029739 0.000078362 0.000044556 -0.000041177 0.000166582 0.000064472 0.000024320 -0.000006931 0.000000254 0.000032937 0.000061494 -0.000076515 0.000078569 -0.000011590 -0.000003471 0.000012170 -0.000058500 0.000095286 -0.000086501 0.000000307 -0.000031787 0.000041787 0.000054760 -0.000023100 0.000002993 -0.000020376 0.000011946 0.000027419 0.000012936 -0.000018608 -0.000000437 0.000000749 -0.000009204 -0.000006337 0.000006296 -0.000003878 -0.000000177 -0.000001088 0.000008988 -0.000006499 0.000006718 0.000004674 0.000006401 -0.000006422 0.000014191 -0.000010578 376.6005699999999 AuxInfo=1/0/N:11,13,15,12,7,9,14,16,8,10,2,1,6,5,4,3/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:23IClSS1O1NCC3C3C3CC3C3C3C3C3HHHHHHH/rB:;;;;;s3;s5s6s7;s6;s3s4s6;s7;s9;s9;s2s12;s13;s1s14s15;s7;s11;s11;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000211692 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C10H7ClINOS2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.6005699999999 0 1 AuxInfo=1/0/N:11,13,15,12,7,9,14,16,8,10,2,1,6,5,4,3/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:23IClSS1O1NCC3C3C3CC3C3C3C3C3HHHHHHH/rB:;;;;;s3;s5s6s7;s6;s3s4s6;s7;s9;s9;s2s12;s13;s1s14s15;s7;s11;s11;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18223.inp" -scrdir="/scratch/" chk=000211692-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 000211692 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 127 35 32 32 16 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 126.9004000 34.9688527 31.9720718 31.9720718 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 3 0 0 0 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000141 0.000060 0.049699 0.016210 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.453226e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1335.0588246491 199 443 199 69 69 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 23 23 23 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 0 376.6005699999999 AuxInfo=1/0/N:11,13,15,12,7,9,14,16,8,10,2,1,6,5,4,3/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:23IClSS1O1NCC3C3C3CC3C3C3C3C3HHHHHHH/rB:;;;;;s3;s5s6s7;s6;s3s4s6;s7;s9;s9;s2s12;s13;s1s14s15;s7;s11;s11;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.526714 0.000000 8.992186 7.362968 0.000000 7.167875 5.392031 3.072454 0.000000 6.943884 6.384114 3.976150 5.131297 0.000000 6.411438 5.219221 2.664544 2.774758 2.366738 0.000000 8.692439 7.455198 1.901607 4.349101 2.453433 2.465748 0.000000 7.211229 6.238288 2.754185 4.047533 1.251952 1.428580 1.531209 0.000000 4.961779 4.077753 4.068641 3.205252 2.852845 1.449838 3.826245 2.488898 0.000000 7.278029 5.709329 1.823161 1.678359 3.611331 1.415508 2.695779 2.440278 2.507580 0.000000 9.499227 7.979150 2.872674 5.427210 3.052895 3.578792 1.540763 2.542663 4.815147 3.840047 0.000000 4.457190 2.756298 4.799198 3.362366 3.902275 2.469521 4.787163 3.559670 1.409696 3.147623 5.527222 0.000000 4.417473 4.629192 5.019865 4.223970 3.062830 2.474715 4.532377 3.106999 1.410446 3.583261 5.627952 2.451369 0.000000 3.132889 1.811160 6.181403 4.457659 4.855338 3.755796 6.095854 4.756844 2.431308 4.480774 6.820686 1.408366 2.818978 0.000000 3.077371 4.128027 6.355464 5.139069 4.214146 3.761458 5.900037 4.431152 2.434740 4.798012 6.902134 2.823250 1.409251 2.436989 0.000000 2.137156 2.825341 6.863312 5.249131 5.000591 4.274988 6.582211 5.126822 2.825261 5.176193 7.436345 2.456609 2.455122 1.414602 1.415380 0.000000 9.205524 8.300932 2.464284 4.978917 2.796347 3.156610 1.103884 2.149120 4.443512 3.387190 2.188434 5.576498 4.874307 6.820538 6.264004 7.129719 0.000000 10.555762 8.955125 3.100281 5.969181 4.068774 4.460868 2.187941 3.500195 5.784592 4.465866 1.102838 6.500969 6.601504 7.831400 7.914780 8.472721 2.515686 0.000000 9.498112 8.242715 3.844115 6.240580 2.790330 4.033596 2.170547 2.761409 5.089476 4.600983 1.104383 5.852467 5.713397 7.032879 6.917623 7.516335 2.535286 1.792970 0.000000 9.242776 7.377664 3.053929 5.216715 3.382272 3.567262 2.194896 2.828233 4.691668 3.769442 1.102987 5.130030 5.700569 6.421448 6.883101 7.209386 3.108895 1.789844 1.793825 0.000000 5.302786 2.859872 4.545662 3.126886 4.308858 2.701577 4.760176 3.781718 2.181310 3.026195 5.317939 1.092327 3.444037 2.170647 3.915557 3.442825 5.683786 6.223645 5.773058 4.743218 0.000000 5.247163 5.722007 4.946408 4.624524 2.851745 2.705233 4.287519 2.982744 2.179650 3.787300 5.494163 3.442660 1.092924 3.911880 2.173043 3.443443 4.383867 6.401006 5.511252 5.777252 4.349751 0.000000 3.119794 4.998436 7.168503 6.045476 4.795996 4.641184 6.609108 5.157382 3.425196 5.690180 7.649443 3.916364 2.169439 3.428450 1.093117 2.173994 6.830304 8.648184 7.574484 7.732428 5.008670 2.497508 0.000000 C10H7ClINOS2 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 0 376.6005699999999 AuxInfo=1/0/N:11,13,15,12,7,9,14,16,8,10,2,1,6,5,4,3/CRV:2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,14.1,15.1/rA:23IClSS1O1NCC3C3C3CC3C3C3C3C3HHHHHHH/rB:;;;;;s3;s5s6s7;s6;s3s4s6;s7;s9;s9;s2s12;s13;s1s14s15;s7;s11;s11;s11;s12;s13;s15;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.6225819 0.1096255 0.1024660 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= 7381 NPrTT= 35584 LenC2= 6525 LenP2D= 20620. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 199 RedAO= T EigKep= 6.57D-04 NBF= 199 NBsUse= 199 1.00D-06 EigRej= -1.00D+00 NBFU= 199 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 193 193 193 193 193 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -1781.66031276832 -1781.09274764407 0.567565124245 -1781.60342076323 -0.510673119160 -1781.89077531730 -0.287354554067 -1781.90118324145 -0.010407924151 -1781.93906945979 -0.037886218342 -1781.94183344173 -0.002763981943 -1781.94274933328 -0.000915891551 -1781.94280063450 -0.000051301219 -1781.94281621839 -0.000015583886 -1781.94281860631 -0.000002387922 -1781.94281880520 -0.000000198889 -1781.94281886236 -0.000000057166 -1781.94281886908 -0.000000006718 -1781.94281886979 -0.000000000708 -1781.94281886979 -0.000000000002 -1781.94281886991 -0.000000000113 -1781.94281887 17 1.768092269734e+03 -6.874015263866e+03 1.988921350613e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=202154957. IVT= 140107 IEndB= 140107 NGot= 939524096 MDV= 741369040 LenX= 741369040 LenY= 741328998 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= 19900 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523663 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=202022134. 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= 19900 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.25D-14 1.39D-09 XBig12= 5.57D+02 1.07D+01. AX will form 72 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.25D-14 1.39D-09 XBig12= 1.81D+02 2.61D+00. 69 vectors produced by pass 2 Test12= 1.25D-14 1.39D-09 XBig12= 1.98D+00 2.21D-01. 69 vectors produced by pass 3 Test12= 1.25D-14 1.39D-09 XBig12= 2.10D-03 3.60D-03. 65 vectors produced by pass 4 Test12= 1.25D-14 1.39D-09 XBig12= 5.55D-07 7.69D-05. 18 vectors produced by pass 5 Test12= 1.25D-14 1.39D-09 XBig12= 8.86D-11 1.06D-06. 3 vectors produced by pass 6 Test12= 1.25D-14 1.39D-09 XBig12= 1.50D-14 1.95D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 365 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 279.210 13.636 173.644 -3.282 0.918 112.602 479.974 49.144 426.027 -6.772 -10.469 207.691 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1413.600S 2017-11-19T08:37:28.000+01:00 -100.72123 -88.13364 -88.07476 -18.79112 -14.10249 -10.05315 -10.03239 -9.99525 -9.98719 -9.98281 -9.98238 -9.94872 -9.94549 -9.94349 -9.92488 -9.20022 -7.73488 -7.67665 -7.02630 -7.01218 -7.01158 -5.75759 -5.75309 -5.74475 -5.69985 -5.69412 -5.68677 -1.00772 -0.93235 -0.83897 -0.79978 -0.77660 -0.74657 -0.72605 -0.69898 -0.67955 -0.65436 -0.62211 -0.59778 -0.58338 -0.57608 -0.52991 -0.48083 -0.47037 -0.45216 -0.44788 -0.42753 -0.42325 -0.41216 -0.40650 -0.39081 -0.38153 -0.37386 -0.36280 -0.35483 -0.35235 -0.34593 -0.34481 -0.33085 -0.31140 -0.29028 -0.28932 -0.25907 -0.25766 -0.24593 -0.24425 -0.23154 -0.22831 -0.20891 -0.11432 -0.08888 -0.08550 -0.07056 -0.05375 -0.04097 -0.01909 -0.00361 0.04029 0.04305 0.04607 0.05851 0.06259 0.07240 0.09144 0.09720 0.12075 0.12456 0.13047 0.14021 0.14299 0.15468 0.15583 0.16650 0.17730 0.20417 0.21567 0.22438 0.24019 0.24068 0.25274 0.26619 0.27597 0.28531 0.29385 0.29693 0.30629 0.32233 0.32572 0.33422 0.34642 0.35309 0.35392 0.36138 0.37240 0.37648 0.38654 0.39105 0.40238 0.40906 0.42280 0.43280 0.44325 0.45186 0.46636 0.47677 0.48727 0.50050 0.52252 0.52520 0.54191 0.56974 0.57951 0.58413 0.59878 0.60490 0.62196 0.63188 0.64493 0.66265 0.68265 0.69879 0.70734 0.73188 0.75136 0.75618 0.78894 0.79899 0.80809 0.83357 0.87951 0.88860 0.90651 0.92043 0.93361 0.94163 0.96566 0.97705 0.99269 1.02566 1.03670 1.07532 1.08955 1.12144 1.14322 1.15479 1.20689 1.24376 1.31251 1.40847 1.42691 1.66812 5.08636 5.09023 5.11044 5.15289 5.17675 5.20220 5.86247 5.89341 5.90274 7.31743 7.46529 8.82054 13.00412 22.25163 22.38383 22.39198 22.48663 22.53534 22.54554 22.60036 22.61273 22.65077 22.74657 31.46857 41.51760 191.55102 191.72580 217.73544 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 23 I Cl S S O N C C C C C C C C C C H H H H H H H 0.168972 -0.007129 0.323069 0.172533 -0.180605 -0.204664 -0.560444 0.277753 0.520294 -0.605160 -0.624670 -0.301781 -0.345153 -0.004530 -0.124293 -0.363601 0.311175 0.240112 0.254936 0.238589 0.296267 0.260563 0.257769 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 I Cl S S O N C C C C C C C C C C 0.168972 -0.007129 0.323069 0.172533 -0.180605 -0.204664 -0.249269 0.277753 0.520294 -0.605160 0.108967 -0.005514 -0.084590 -0.004530 0.133475 -0.363601 0.00000 -9.76087390e-01 -1.01552481e+00 -2.02802965e-02 2.79209986e+02 1.36363589e+01 1.73644374e+02 -3.28242989e+00 9.18275250e-01 1.12601515e+02 -7.0483 -0.0014 0.0004 0.0008 2.3372 6.5800 23.9851 34.4556 47.1323 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 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|A|A|A 23.9371 34.3524 47.1238 60.7910 96.0451 115.3087 139.4344 146.8702 195.2423 222.6392 236.8104 251.8991 271.4044 317.9912 337.0172 367.5622 400.6338 421.3633 440.4889 447.6546 493.2889 502.5776 540.5977 582.8742 645.2709 681.7822 686.2977 700.9057 719.0518 804.2558 823.1690 878.4646 904.1186 954.5492 988.9478 1004.7039 1007.3374 1062.5834 1072.4732 1098.3547 1142.8894 1169.2464 1198.8651 1220.1046 1246.7100 1275.4057 1303.2436 1359.5246 1380.7441 1393.5583 1449.2819 1466.6764 1473.1946 1567.2669 1588.0774 1640.2718 2999.3127 3048.1765 3101.7603 3111.0005 3164.8754 3182.3288 3185.2402 10.9836 7.1462 7.1875 7.6417 10.3130 7.9516 20.5197 17.7754 6.8191 1.0821 4.4890 7.3923 7.3552 4.4034 7.1400 11.3923 15.0164 10.2662 3.1621 6.6344 7.2995 9.7770 9.1079 6.1051 7.2625 5.9166 5.5640 3.5102 5.0606 2.4303 2.0376 1.6723 3.1768 1.3857 5.7399 1.8633 4.3476 2.4488 2.0944 2.2130 1.5193 3.0967 1.5186 4.6630 1.4068 1.3472 5.1331 6.3483 3.6202 1.1814 2.7851 1.0459 1.0483 8.5408 6.5940 12.0659 1.0349 1.0845 1.1004 1.1015 1.0889 1.0943 1.0968 0.0037 0.0050 0.0094 0.0166 0.0561 0.0623 0.2351 0.2259 0.1532 0.0316 0.1483 0.2764 0.3192 0.2623 0.4778 0.9068 1.4201 1.0739 0.3615 0.7833 1.0465 1.4550 1.5683 1.2221 1.7817 1.6204 1.5441 1.0160 1.5416 0.9262 0.8135 0.7603 1.5300 0.7439 3.3075 1.1082 2.5993 1.6290 1.4193 1.5729 1.1692 2.4943 1.2859 4.0899 1.2883 1.2911 5.1367 6.9133 4.0663 1.3518 3.4466 1.3256 1.3404 12.3605 9.7981 19.1267 5.4854 5.9371 6.2376 6.2811 6.4263 6.5297 6.5561 0.3790 0.7388 1.7769 0.2737 1.2031 0.8253 0.8203 0.1662 1.6018 0.3098 0.4603 3.1383 2.8385 3.1969 5.8431 8.3306 3.6174 17.2221 6.1590 6.7856 3.3603 7.6303 3.8998 14.0581 2.9135 9.8795 10.4604 3.5961 24.1895 28.1983 33.5172 21.9836 6.8595 2.2649 42.9926 10.6720 44.2626 28.7284 25.5511 29.4941 0.1808 58.0943 32.8293 456.1719 7.7795 3.3817 129.5138 3.0872 21.4349 16.9467 142.2757 19.1853 8.9032 23.1373 11.3807 188.9125 17.1772 2.1227 7.4352 15.4437 1.5244 0.1324 2.8102 53 17 16 16 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 -0.01 0.06 -0.05 -0.02 -0.24 0.27 0.01 -0.02 -0.09 0.04 -0.10 -0.22 0.00 0.06 0.19 0.00 -0.01 0.00 0.00 0.05 0.11 0.00 0.03 0.11 0.00 -0.01 0.00 0.01 -0.04 -0.10 0.03 0.22 0.16 -0.01 -0.10 0.10 0.00 0.09 -0.10 -0.01 -0.09 0.11 0.00 0.10 -0.11 -0.01 0.01 -0.01 -0.03 -0.04 0.20 0.03 0.23 0.17 0.02 0.25 0.28 0.05 0.30 0.07 -0.02 -0.18 0.18 0.00 0.16 -0.18 0.01 0.18 -0.20 0.00 -0.05 0.07 -0.02 -0.01 0.00 -0.04 -0.03 0.11 -0.14 0.04 -0.08 0.12 0.01 -0.16 0.00 0.04 -0.10 0.06 -0.01 0.11 0.07 0.01 -0.07 0.00 0.09 -0.15 -0.06 0.02 -0.04 0.25 0.02 0.21 -0.01 0.06 -0.11 0.01 0.12 -0.18 -0.01 0.04 -0.07 0.01 0.10 -0.14 0.00 0.05 -0.07 -0.03 -0.04 0.19 0.25 0.01 0.35 0.30 0.02 0.20 0.35 0.04 0.14 -0.02 0.04 -0.09 0.02 0.15 -0.22 0.02 0.12 -0.16 0.00 -0.06 0.00 0.08 0.00 0.03 -0.04 -0.09 -0.07 -0.13 0.06 0.00 0.15 0.16 0.30 0.01 0.08 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