Gaussian 09 GINC-KIMIK2124 CBGUSER 000051126 EM64L-G09RevD.01 16-May-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 337.39279999999985 0 1 AuxInfo=1/0/N:17,14,11,18,7,12,15,10,8,16,13,9,5,1,3,4,2,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:21ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s7;s1s8;s2s9;s10;s3s11;s4s13s15;s12;s5s14s17;s11;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16915.inp" -scrdir="/scratch/" chk=000051126.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051126 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 6 7 7 7 8 8 9 10 11 11 12 13 14 14 15 17 17 12 13 15 16 18 9 10 8 9 11 10 12 13 14 15 19 17 16 18 20 16 18 21 1.7028 1.7222 1.7339 1.7417 1.724 1.362 1.3622 1.4256 1.3914 1.4071 1.3914 1.4072 1.394 1.3937 1.4015 1.085 1.4013 1.3978 1.3979 1.0844 1.3967 1.3966 1.0888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 8 9 7 7 10 6 6 7 6 6 8 7 7 15 1 1 8 2 2 9 10 10 18 3 3 11 4 4 13 12 12 18 5 5 14 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 9 11 11 10 12 12 7 13 13 8 14 14 15 19 19 8 17 17 9 16 16 18 20 20 11 16 16 13 15 15 18 21 21 14 17 17 107.1664 105.9928 135.6259 118.3814 105.9897 135.6328 118.3775 110.4275 125.4537 124.1188 110.4236 125.4562 124.1201 118.7948 121.0873 120.1179 119.4398 121.7676 118.7925 119.6533 123.8787 116.468 116.4753 121.1991 122.3257 116.7161 122.2656 121.0182 119.0899 119.6913 121.2188 121.027 119.2767 119.6963 119.2603 119.5321 121.2075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 6 6 7 7 6 6 8 8 7 7 19 19 1 1 8 8 2 2 9 9 10 10 20 20 3 3 11 11 12 12 21 21 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 9 9 10 10 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 18 7 13 8 14 10 12 10 12 6 13 6 13 15 19 15 19 6 14 6 14 1 17 1 17 2 16 2 16 18 20 18 20 3 16 3 16 18 21 18 21 4 15 4 15 5 17 5 17 4 13 4 13 5 14 5 14 -0.0073 179.9979 0.0101 -179.9889 0.0043 -179.9957 180.0 0.0 0.0018 179.9966 -179.9948 0.0 179.986 -0.0123 -0.0187 179.983 -0.009 179.9901 179.991 -0.0099 0.0657 179.9907 -179.9343 -0.0093 0.0546 179.9985 -179.9394 0.0044 -179.9914 -0.019 0.0097 179.9821 179.934 0.0333 -0.0677 -179.9684 179.9517 -0.0287 0.0286 -179.9518 -0.0217 179.9513 -179.9629 0.0101 179.8803 0.01 -0.0917 -179.9621 0.0484 -179.9245 179.9435 -0.0293 -179.8993 -0.0294 0.081 179.951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 126 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 43747 LenC2= 7306 LenP2D= 22852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.35D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01921 0.01995 0.02025 0.02030 0.02039 0.02064 0.02075 0.02100 0.02100 0.02124 0.02125 0.02125 0.02126 0.02145 0.02147 0.02170 0.02172 0.02188 0.15206 0.16001 0.16018 0.16340 0.23568 0.23592 0.24486 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25011 0.25088 0.25135 0.28247 0.31518 0.32294 0.33316 0.34207 0.34983 0.35411 0.35491 0.38500 0.39773 0.41725 0.41817 0.42094 0.44309 0.45283 0.45330 0.45840 0.45929 0.46366 0.46489 0.48729 0.49889 0.51423 RFO step: Lambda=-9.35396720D-06. 1 2 0.00090593 0.00000076 0.00000052 0.00000034 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 3.42637 3.39457 3.42054 3.40092 3.42812 2.66901 2.67509 2.75910 2.69490 2.66718 2.70031 2.66516 2.64532 2.64328 2.65880 2.06255 2.65911 2.67716 2.66346 2.06252 2.69193 2.67835 2.06456 1.83524 1.84151 2.36039 2.08128 1.85775 2.38209 2.04334 1.95251 2.18309 2.14759 1.93776 2.16875 2.17667 2.06223 2.12322 2.09773 2.09822 2.07508 2.10989 2.09409 2.13842 2.05067 2.01118 2.13289 2.13911 2.05826 2.09224 2.13269 2.08568 2.10560 2.09191 2.07427 2.10679 2.10212 2.07177 2.06040 2.15101 -0.00009 3.14157 0.00007 -3.14155 -0.00003 3.14158 3.14156 -0.00002 0.00007 -3.14158 -3.14152 0.00001 -3.14157 -0.00006 0.00002 3.14152 -0.00003 3.14159 3.14155 -0.00002 0.00001 3.14150 -3.14157 -0.00008 -0.00006 3.14149 -3.14158 -0.00003 -3.14151 -0.00001 0.00006 3.14156 3.14150 -0.00002 -0.00001 -3.14153 -3.14157 0.00000 0.00012 -3.14149 0.00008 3.14157 -3.14146 0.00003 3.14157 -0.00002 0.00007 -3.14152 -0.00004 -3.14152 3.14149 0.00000 3.14153 -0.00007 -0.00004 3.14154 0.00071 -0.00040 -0.00033 -0.00117 0.00013 -0.00047 0.00002 -0.00066 -0.00068 0.00017 -0.00044 -0.00016 -0.00004 0.00004 -0.00008 -0.00010 -0.00016 -0.00016 -0.00021 -0.00012 -0.00058 -0.00025 -0.00016 -0.00012 0.00019 -0.00020 0.00001 -0.00003 0.00026 -0.00023 0.00003 0.00003 -0.00006 -0.00007 -0.00005 0.00013 -0.00011 -0.00005 0.00015 -0.00029 -0.00006 0.00035 -0.00026 0.00010 0.00017 -0.00011 0.00008 0.00003 -0.00028 0.00014 0.00014 0.00015 -0.00001 -0.00014 -0.00031 0.00007 0.00023 -0.00022 0.00004 0.00018 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00327 0.00120 0.00133 -0.00028 0.00224 0.00074 0.00133 -0.00046 -0.00069 0.00006 -0.00055 -0.00077 -0.00045 -0.00004 -0.00028 -0.00027 -0.00013 -0.00034 -0.00033 -0.00033 -0.00058 -0.00046 -0.00052 -0.00048 0.00042 -0.00057 0.00015 0.00022 0.00071 -0.00092 -0.00003 0.00036 -0.00033 -0.00012 -0.00029 0.00042 -0.00036 -0.00005 0.00041 -0.00080 -0.00093 0.00173 -0.00044 -0.00026 0.00070 -0.00060 0.00051 0.00009 -0.00055 -0.00002 0.00057 0.00015 0.00058 -0.00073 -0.00181 0.00102 0.00079 -0.00069 -0.00050 0.00119 -0.00003 0.00000 0.00003 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00004 0.00001 0.00001 -0.00002 -0.00001 -0.00004 -0.00002 0.00000 -0.00004 -0.00002 0.00005 -0.00006 0.00008 -0.00003 0.00001 -0.00005 0.00005 -0.00002 0.00005 -0.00002 0.00003 -0.00004 -0.00010 0.00003 -0.00007 0.00006 -0.00004 -0.00001 0.00007 0.00010 0.00003 -0.00004 0.00010 0.00003 -0.00013 0.00001 -0.00006 0.00008 0.00003 0.00009 -0.00011 -0.00004 0.00008 -0.00006 0.00005 -0.00009 0.00051 -0.00181 -0.00170 -0.00368 -0.00068 -0.00132 -0.00060 -0.00128 -0.00098 0.00044 -0.00035 0.00022 0.00026 0.00016 0.00009 -0.00006 -0.00026 -0.00001 -0.00018 -0.00009 -0.00081 -0.00011 -0.00007 -0.00013 0.00024 -0.00035 0.00011 -0.00028 0.00069 -0.00041 0.00016 -0.00005 -0.00011 0.00001 -0.00023 0.00022 -0.00027 -0.00038 0.00065 -0.00065 0.00024 0.00041 -0.00078 0.00059 0.00019 -0.00010 0.00009 0.00001 -0.00078 0.00048 0.00030 0.00064 -0.00042 -0.00022 -0.00025 -0.00052 0.00076 -0.00057 0.00044 0.00013 0.00017 0.00004 -0.00013 -0.00009 0.00005 0.00001 0.00006 0.00002 -0.00014 -0.00002 -0.00014 -0.00002 -0.00002 0.00013 -0.00001 0.00014 0.00005 0.00001 0.00008 0.00004 -0.00010 0.00020 -0.00014 0.00016 0.00001 0.00019 -0.00013 0.00006 -0.00017 0.00003 -0.00013 0.00008 0.00026 0.00000 0.00012 -0.00014 0.00004 0.00005 -0.00026 -0.00025 -0.00011 0.00012 -0.00029 -0.00006 0.00023 0.00002 0.00002 -0.00018 0.00000 -0.00023 0.00027 0.00004 -0.00004 0.00016 -0.00005 0.00015 0.00377 -0.00062 -0.00036 -0.00395 0.00156 -0.00057 0.00073 -0.00174 -0.00167 0.00050 -0.00090 -0.00056 -0.00018 0.00012 -0.00019 -0.00033 -0.00039 -0.00035 -0.00051 -0.00042 -0.00139 -0.00057 -0.00059 -0.00062 0.00066 -0.00093 0.00026 -0.00006 0.00140 -0.00134 0.00013 0.00031 -0.00044 -0.00012 -0.00052 0.00064 -0.00063 -0.00042 0.00106 -0.00145 -0.00069 0.00214 -0.00123 0.00034 0.00089 -0.00071 0.00061 0.00010 -0.00133 0.00046 0.00087 0.00079 0.00016 -0.00095 -0.00205 0.00050 0.00155 -0.00126 -0.00006 0.00132 0.00013 0.00004 -0.00010 -0.00008 0.00005 0.00004 0.00004 0.00003 -0.00011 -0.00002 -0.00011 -0.00001 -0.00001 0.00011 -0.00002 0.00010 0.00004 0.00001 0.00004 0.00002 -0.00006 0.00014 -0.00006 0.00013 0.00003 0.00014 -0.00008 0.00004 -0.00013 0.00001 -0.00009 0.00004 0.00016 0.00003 0.00005 -0.00009 0.00001 0.00004 -0.00018 -0.00015 -0.00008 0.00009 -0.00020 -0.00003 0.00010 0.00003 -0.00004 -0.00010 0.00003 -0.00014 0.00016 0.00000 0.00004 0.00010 0.00000 0.00007 3.43014 3.39395 3.42017 3.39697 3.42968 2.66844 2.67582 2.75736 2.69323 2.66768 2.69941 2.66460 2.64514 2.64339 2.65861 2.06222 2.65872 2.67680 2.66294 2.06210 2.69054 2.67778 2.06397 1.83462 1.84218 2.35946 2.08155 1.85769 2.38349 2.04201 1.95264 2.18340 2.14715 1.93764 2.16823 2.17731 2.06160 2.12279 2.09879 2.09678 2.07439 2.11202 2.09287 2.13876 2.05156 2.01048 2.13350 2.13921 2.05692 2.09271 2.13355 2.08647 2.10576 2.09096 2.07222 2.10730 2.10367 2.07050 2.06035 2.15233 0.00005 -3.14157 -0.00003 3.14156 0.00002 -3.14157 -3.14159 0.00001 -0.00004 3.14158 3.14156 0.00000 -3.14158 0.00004 -0.00001 -3.14157 0.00001 -3.14159 -3.14159 0.00000 -0.00005 -3.14155 3.14155 0.00005 -0.00003 -3.14156 3.14153 0.00001 3.14155 0.00000 -0.00003 -3.14158 -3.14152 0.00001 0.00004 3.14157 -3.14157 0.00004 -0.00007 3.14154 0.00001 -3.14152 3.14153 0.00000 -3.14152 0.00002 0.00003 3.14157 -0.00001 3.14152 -3.14153 0.00000 3.14157 0.00003 -0.00004 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001169 0.000209 0.003658 0.000906 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.019935e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 4 5 6 6 7 7 7 8 8 9 10 11 11 12 13 14 14 15 17 17 12 13 15 16 18 9 10 8 9 11 10 12 13 14 15 19 17 16 18 20 16 18 21 1.8132 1.7963 1.8101 1.7997 1.8141 1.4124 1.4156 1.4601 1.4261 1.4114 1.4289 1.4103 1.3998 1.3988 1.407 1.0915 1.4071 1.4167 1.4094 1.0914 1.4245 1.4173 1.0925 -DE/DX = 0.0007|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = -0.0012|-DE/DX = 0.0001|-DE/DX = -0.0005|-DE/DX = 0.0|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = -0.0002 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 9 8 8 9 7 7 10 6 6 7 6 6 8 7 7 15 1 1 8 2 2 9 10 10 18 3 3 11 4 4 13 12 12 18 5 5 14 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 10 9 11 11 10 12 12 7 13 13 8 14 14 15 19 19 8 17 17 9 16 16 18 20 20 11 16 16 13 15 15 18 21 21 14 17 17 105.1515 105.511 135.2401 119.2488 106.4413 136.4839 117.0748 111.8707 125.0817 123.0476 111.0256 124.2603 124.7142 118.1573 121.6514 120.1913 120.2192 118.8932 120.8876 119.9826 122.5226 117.4948 115.2323 122.2059 122.5619 117.9293 119.8768 122.1939 119.5007 120.6418 119.8575 118.8472 120.7104 120.4424 118.7035 118.0525 123.244 -DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002 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 9 9 9 9 11 11 8 8 11 11 8 8 9 9 7 7 12 12 7 7 10 10 6 6 7 7 6 6 8 8 7 7 19 19 1 1 8 8 2 2 9 9 10 10 20 20 3 3 11 11 12 12 21 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 9 9 10 10 8 8 8 8 9 9 9 9 11 11 11 11 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 16 16 16 16 18 18 18 7 13 8 14 10 12 10 12 6 13 6 13 15 19 15 19 6 14 6 14 1 17 1 17 2 16 2 16 18 20 18 20 3 16 3 16 18 21 18 21 4 15 4 15 5 17 5 17 4 13 4 13 5 14 5 -0.005 -180.0012 0.0039 180.0027 -0.0016 -180.0006 -180.0019 -0.0009 0.0041 180.0005 180.0044 0.0008 -179.9988 -0.0036 0.0009 -180.0039 -0.0015 -180.0003 -180.0022 -0.001 0.0003 -180.0054 180.0013 -0.0043 -0.0035 -180.0061 180.0007 -0.002 180.0049 -0.0004 0.0035 -180.0018 -180.0051 -0.0013 -0.0003 180.0035 -179.9988 0.0001 0.0068 180.0057 0.0048 -180.0011 180.0075 0.0016 -180.0015 -0.0009 0.0038 180.0044 -0.0021 180.0039 -180.006 0.0 179.9964 -0.0041 -0.0025 -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 0 337.39279999999985 AuxInfo=1/0/N:17,14,11,18,7,12,15,10,8,16,13,9,5,1,3,4,2,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:21ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s7;s1s8;s2s9;s10;s3s11;s4s13s15;s12;s5s14s17;s11;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.309397 0.000000 5.591409 5.499343 0.000000 7.445896 3.205974 3.185436 0.000000 5.406965 8.140283 9.811202 10.145444 0.000000 4.944083 3.060681 5.826736 5.160450 5.146719 0.000000 3.299172 4.021802 3.988991 4.540873 5.907510 2.261415 0.000000 2.689764 4.904953 5.295515 5.924957 4.523096 2.261510 1.425560 0.000000 4.624084 2.699041 4.476775 3.985687 6.161813 1.362010 1.391419 2.249726 0.000000 3.971119 4.405444 6.220579 6.177483 3.970103 1.362178 2.249690 1.391431 2.192208 0.000000 3.420344 4.564400 2.674994 4.031915 7.136270 3.570945 1.407148 2.622972 2.403638 3.648630 0.000000 1.702756 6.312072 6.033666 7.154293 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AuxInfo=1/0/N:17,14,11,18,7,12,15,10,8,16,13,9,5,1,3,4,2,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:21ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s7;s1s8;s2s9;s10;s3s11;s4s13s15;s12;s5s14s17;s11;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.542624 0.000000 5.759990 5.620757 0.000000 7.654104 3.269092 3.243485 0.000000 5.542419 8.343403 10.038221 10.369351 0.000000 5.140923 3.134931 5.985311 5.280431 5.268180 0.000000 3.428008 4.126339 4.076443 4.631830 6.047536 2.351408 0.000000 2.801907 5.029936 5.416749 6.048732 4.628879 2.344634 1.460051 0.000000 4.783191 2.774815 4.582214 4.072230 6.299473 1.412379 1.426079 2.297626 0.000000 4.111096 4.526992 6.371565 6.317616 4.054183 1.415597 2.314008 1.428945 2.245859 0.000000 3.527950 4.675384 2.764350 4.130254 7.273898 3.666334 1.411413 2.655248 2.447999 3.715910 0.000000 1.813155 6.439960 6.174430 7.290381 4.089908 3.645768 2.665962 1.410341 3.701842 2.421877 3.485072 0.000000 5.902396 1.796327 4.125465 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8.516192 8.066567 2.945637 2.788286 4.490926 3.494237 4.117591 2.185195 5.898145 3.960816 5.281704 1.091438 6.750224 6.512918 3.482279 2.198553 6.479485 0.000000 2.914158 8.324495 8.271262 9.452062 2.899882 5.283943 4.820251 3.442690 5.701035 3.876207 5.641366 2.178040 7.080279 3.467601 7.017214 7.652491 1.092520 2.184379 5.429271 4.375929 0.000000 0.4464432 0.1413750 0.1073732 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= 208 208 208 208 208 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 9045 NPrTT= 43747 LenC2= 7254 LenP2D= 22583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.86D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 207 207 207 207 207 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -2833.18824493429 -2833.22366508590 -0.035420151611 -2833.39533658169 -0.171671495789 -2833.39225837844 0.003078203246 -2833.43567387898 -0.043415500539 -2833.45141880162 -0.015744922641 -2833.45187386545 -0.000455063831 -2833.45190957678 -0.000035711328 -2833.45191725861 -0.000007681825 -2833.45199525682 -0.000077998211 -2833.45199559969 -0.000000342876 -2833.45199515027 0.000000449421 -2833.45199577556 -0.000000625284 -2833.45199578343 -0.000000007873 -2833.45199578389 -0.000000000463 -2833.45199578393 -0.000000000032 -2833.45199578392 0.000000000007 -2833.45199578 17 2.825975181494e+03 -1.037969621340e+04 2.883921397252e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023138. IVT= 174984 IEndB= 174984 NGot= 4160749568 MDV= 3831574859 LenX= 3831574859 LenY= 3831523342 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.00666463e-01 2.27941486e-01 4.56467831e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 17 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 -0.007752076 0.052086783 0.000017887 -0.009465836 -0.033960726 0.000006090 -0.026395755 0.023709841 -0.000010518 -0.028833979 -0.007786894 0.000005629 0.039401808 -0.010999133 0.000001280 -0.001208287 -0.051834025 -0.000005206 -0.019880513 0.028548708 -0.000009701 0.011640668 0.024557645 -0.000031252 -0.021995159 -0.003140047 -0.000016231 0.032575564 -0.004032455 -0.000040788 0.004972277 0.002345667 -0.000046192 0.007431893 -0.046253622 0.000024532 0.015857085 0.019723605 0.000019087 -0.004000327 -0.010032620 -0.000007901 0.030567567 0.000386378 0.000079498 0.000003826 -0.005633290 -0.000021611 0.003334587 0.021241307 -0.000037105 -0.030899281 -0.000494705 0.000076110 0.000161514 0.004288427 0.000000228 0.001650442 -0.005203050 -0.000000060 0.002833983 0.002482206 -0.000003777 0.052086783 0.017582733 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2833.47584171041 -2833.47590410700 -0.000062396590 -2833.47589180566 0.000012301338 -2833.47592577605 -0.000033970389 -2833.47592662996 -0.000000853915 -2833.47592668685 -0.000000056885 -2833.47592670800 -0.000000021146 -2833.47592670847 -0.000000000475 -2833.47592670862 -0.000000000146 -2833.47592670859 0.000000000026 -2833.47592670858 0.000000000009 -2833.47592671 11 2.824539689786e+03 -1.029391373688e+04 2.841878954250e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=335023138. IVT= 174984 IEndB= 174984 NGot= 4160749568 MDV= 3831574859 LenX= 3831574859 LenY= 3831523342 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.737033 -100.735646 -100.733133 -100.729388 -100.727477 -18.864534 -10.011736 -10.011555 -10.010523 -10.009998 -10.008561 -10.004559 -10.003623 -9.968802 -9.968451 -9.955568 -9.955527 -9.955304 -9.215963 -9.214288 -9.211882 -9.208347 -9.206359 -7.041860 -7.040911 -7.038406 -7.034371 -7.032675 -7.027922 -7.027548 -7.026105 -7.025260 -7.023796 -7.022849 -7.020287 -7.019817 -7.018196 -7.017625 -1.056327 -0.868650 -0.856836 -0.822639 -0.821101 -0.803650 -0.791166 -0.780905 -0.735162 -0.721245 -0.698421 -0.682902 -0.619116 -0.604017 -0.574019 -0.563139 -0.513615 -0.502551 -0.499055 -0.458552 -0.450220 -0.449841 -0.440003 -0.435099 -0.428224 -0.403133 -0.397957 -0.392792 -0.384322 -0.377095 -0.370852 -0.347133 -0.346667 -0.338811 -0.317765 -0.307110 -0.304424 -0.302275 -0.297681 -0.296419 -0.292645 -0.276564 -0.265190 -0.259568 -0.235824 -0.230992 -0.106470 -0.084323 -0.079275 -0.068000 -0.061919 -0.046705 -0.021607 -0.018936 -0.002058 0.047305 0.054996 0.087235 0.088387 0.105419 0.119802 0.134286 0.142055 0.151095 0.174772 0.185388 0.202185 0.206880 0.222836 0.228887 0.250308 0.250742 0.255189 0.268537 0.286487 0.290778 0.297776 0.298470 0.313978 0.317677 0.322242 0.327352 0.338860 0.351036 0.352929 0.358796 0.358816 0.363288 0.371599 0.386170 0.390139 0.392516 0.414150 0.427962 0.429597 0.434044 0.457638 0.469342 0.490774 0.500125 0.505043 0.509447 0.509762 0.543857 0.551257 0.559072 0.582545 0.598293 0.602660 0.626490 0.629333 0.640562 0.657942 0.659417 0.669211 0.677306 0.683220 0.691843 0.705571 0.711179 0.725464 0.740559 0.754255 0.774731 0.779843 0.800972 0.825134 0.834184 0.850735 0.892927 0.915830 0.921059 0.938673 0.957833 0.984044 0.984996 1.022478 1.055210 1.073675 1.090939 1.099763 1.126361 1.153426 1.173390 1.215087 1.228670 1.281624 1.340417 1.356669 1.740519 5.821133 5.826240 5.842679 5.853079 5.855138 5.858815 5.876198 5.878364 5.882201 5.884189 5.887056 5.888036 5.903322 5.920134 5.964721 8.690336 8.783920 8.843099 8.851746 8.920383 22.184991 22.388523 22.476732 22.504053 22.523217 22.543673 22.592588 22.643580 22.663098 22.680529 22.737966 22.774065 41.501881 217.580320 217.685276 217.755323 217.765649 217.836287 137.016834 137.016861 137.016847 137.016861 137.016850 29.115579 15.952452 15.953363 15.955757 15.955012 15.955582 15.956861 15.955941 15.952581 15.951136 15.953451 15.953850 15.954115 21.398274 21.398670 21.398504 21.398173 21.398304 20.479042 20.478516 20.478496 20.478816 20.478583 20.497813 20.497708 20.498351 20.499010 20.498107 20.498805 20.497760 20.497911 20.498005 20.498248 2.472167 1.923921 1.854524 2.426877 2.532596 2.422492 2.676480 2.584974 2.213088 2.074763 2.159734 2.238750 1.816405 1.960382 1.888353 1.776144 1.665834 1.809564 1.475675 1.616467 1.812301 1.275320 2.043532 1.824671 1.874010 1.981844 1.167594 2.172723 1.862506 1.497110 1.854526 1.560908 2.152255 1.772153 1.934691 2.281345 2.174028 2.414984 2.126239 2.422462 2.426762 2.633962 1.993630 1.740513 1.833870 1.829687 1.681190 2.751977 1.644350 1.831730 2.780584 1.740701 2.785275 2.789898 3.121740 2.014290 2.513282 2.001622 1.836798 1.466307 1.671386 1.227521 1.673539 2.229996 1.457725 1.191338 1.454714 1.605484 1.255044 1.852397 1.447792 1.311359 1.417808 1.862575 1.375620 2.018186 1.577810 1.391349 1.405509 1.963925 2.345125 1.614320 2.321927 2.562492 1.486042 2.446610 1.521352 1.971103 2.329618 2.159026 1.562921 2.399827 2.114563 2.168957 1.531600 1.554849 2.118837 2.439770 3.009673 2.714160 2.451182 1.705882 2.671135 1.612672 2.849170 2.699330 2.712904 3.095386 3.032847 3.139050 3.101555 3.325395 2.970917 3.150318 2.934529 3.180003 3.174365 2.873928 2.645304 3.148460 2.787857 2.797992 2.775325 2.577226 2.739998 2.882278 2.679839 2.691550 2.870326 2.835113 3.001974 3.019833 2.950550 2.893490 2.910756 3.000070 2.997877 3.248719 2.998526 3.322720 3.224078 3.647568 3.575161 3.565904 3.378270 3.442800 3.447672 3.147766 3.160949 5.476628 16.522150 16.518565 16.517671 16.516244 16.514825 16.562698 16.512715 16.555789 16.571774 16.525599 16.561063 16.559053 16.585458 16.516937 16.500018 34.812748 34.859456 34.899543 34.906333 34.926223 57.409156 57.405241 57.407951 57.406692 57.409040 57.405107 57.399971 57.398395 57.397241 57.400256 57.387207 57.383260 105.841056 561.810585 561.925442 562.003297 562.015397 562.091160 2.824539689786D+03 PT917.200S 2017-05-16T05:44:24.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H H 0.042615 0.086888 0.041991 0.069514 0.019575 -0.206118 0.287712 0.328763 0.314627 0.245811 -0.404598 -0.371237 -0.326282 -0.351058 -0.174783 -0.087396 -0.223354 -0.145574 0.290940 0.288596 0.273368 0.00000 -18.86453 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90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 0.74384 1.22400 0.97493 1.00962 1.09300 0.92560 1.80258 1.78225 1.80247 0.22693 0.22885 0.22766 0.92486 0.66308 0.91617 0.94089 0.56324 0.96686 0.74385 1.22398 0.97514 1.00931 1.09904 0.91584 1.80290 1.78145 1.80260 0.22682 0.22894 0.22751 0.93089 0.65295 0.91951 0.90867 0.54464 0.95664 0.74385 1.22400 0.97493 1.00974 1.09444 0.92361 1.79342 1.79114 1.80264 0.22780 0.22812 0.22768 0.80725 0.77713 0.91813 0.76135 0.71978 0.96937 0.74385 1.22399 0.97509 1.00946 1.09838 0.91594 1.78165 1.80292 1.80243 0.22890 0.22683 0.22757 0.65576 0.93137 0.91683 0.54607 0.90168 0.95729 0.74384 1.22401 0.97480 1.01003 1.09218 0.92783 1.78297 1.80184 1.80252 0.22874 0.22715 0.22775 0.67289 0.91419 0.91579 0.57628 0.92775 0.97229 1.13240 0.85923 0.95771 0.90568 0.96995 1.18006 1.26589 0.17980 0.33113 0.45232 1.17427 0.81384 0.75131 0.42004 0.90609 0.90808 0.82369 -0.12329 -0.19673 0.23114 1.17423 0.81383 0.74744 0.40896 0.91074 0.89967 0.83978 -0.15760 -0.23085 0.22394 1.17433 0.81378 0.76499 0.31176 0.84953 0.85633 0.86080 -0.17396 0.03533 0.19517 1.17440 0.81377 0.77155 0.34509 0.85077 0.85851 0.83872 -0.07616 0.00444 0.20216 1.17432 0.81400 0.74819 0.56024 0.88885 0.96203 0.77804 0.08291 0.19012 0.21129 1.17444 0.81385 0.73502 0.77563 0.94407 0.76602 0.83494 0.06429 -0.05299 0.24837 1.17433 0.81395 0.72384 0.77452 0.91935 0.79296 0.86873 0.02505 -0.07150 0.24879 1.17428 0.81411 0.74492 0.55905 0.89138 0.95624 0.80318 0.04060 0.14740 0.21995 1.17443 0.81393 0.73712 0.69185 0.86737 0.83156 0.85045 0.00534 -0.10577 0.24959 1.17440 0.81394 0.73193 0.71335 0.78566 0.91109 0.85849 -0.03363 -0.09284 0.24035 1.17433 0.81405 0.74896 0.52890 0.92053 0.91129 0.79802 0.09685 0.04258 0.21749 1.17449 0.81400 0.74935 0.65572 0.77741 0.93062 0.82541 -0.05441 -0.03717 0.25359 0.50620 0.19878 0.50491 0.20281 0.50570 0.21147 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H H -0.016832 0.049306 0.005610 0.053981 -0.022846 -0.234142 0.291580 0.369869 0.311939 0.216758 -0.409999 -0.303629 -0.270028 -0.351091 -0.115858 -0.102758 -0.252984 -0.089006 0.295024 0.292279 0.282827 0.00000 7.17773009e-01 1.90374765e-01 6.01666297e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8244 0.4839 0.0002 1.8875 -143.1260 -135.6519 -138.1343 0.5589 0.0002 0.0004 -4.1553 3.3188 0.8365 0.5589 0.0002 0.0004 95.0976 -25.0782 0.0022 38.8559 -4.1659 0.0043 24.6939 -9.7002 0.0022 0.0010 -8471.2451 -2579.0628 -147.8009 59.8108 -0.0219 -64.5109 -0.0075 -0.0190 -0.0108 -1792.9628 -1448.3956 -478.2449 0.0008 -0.0050 -11.0629 0 -2833.4759267 3.311E-9 4.097E-4 -3.0893356,2.4674432,0.6218924,0.4155142,0.0001718,0.0002882 C01 [X(C12H3Cl5O1)] 0.717773 0.1903748 0.0000602 @ -0.000215463 0.000685293 -0.000000615 0.000204120 0.000360777 0.000000007 0.000313727 -0.000161961 -0.000001598 0.001123455 0.000320740 -0.000003095 0.000102756 -0.000102132 0.000000601 -0.000385609 0.000221325 -0.000008453 0.000524628 -0.001112249 -0.000004624 -0.000846633 0.000214403 -0.000001831 0.000579784 0.000192379 0.000004522 0.000037076 0.000650965 0.000001299 -0.000256893 0.000534800 0.000002869 0.000436859 -0.001426567 0.000009070 -0.000217994 0.000040723 0.000002122 0.000288016 -0.000260720 0.000005766 -0.000299319 -0.000647223 0.000002045 -0.000991064 0.000028597 0.000003514 0.000399967 0.000187430 -0.000005524 -0.000692964 0.000305368 0.000000628 0.000064055 -0.000121591 -0.000002469 0.000001063 0.000130505 -0.000002233 -0.000169567 -0.000040861 -0.000002002 337.39279999999985 AuxInfo=1/0/N:17,14,11,18,7,12,15,10,8,16,13,9,5,1,3,4,2,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:21ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s7;s1s8;s2s9;s10;s3s11;s4s13s15;s12;s5s14s17;s11;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000051126 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C12H3Cl5O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 337.39279999999985 0 1 AuxInfo=1/0/N:17,14,11,18,7,12,15,10,8,16,13,9,5,1,3,4,2,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:21ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s7;s1s8;s2s9;s10;s3s11;s4s13s15;s12;s5s14s17;s11;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17498.inp" -scrdir="/scratch/" chk=000051126-Freq.chk nprocshared=8 mem=31GB #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 000051126 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 35 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 3 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001412 0.000405 0.004666 0.001404 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -1.117286e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1794.0191966382 226 504 226 84 84 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 337.39279999999985 AuxInfo=1/0/N:17,14,11,18,7,12,15,10,8,16,13,9,5,1,3,4,2,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:21ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s7;s1s8;s2s9;s10;s3s11;s4s13s15;s12;s5s14s17;s11;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 7.542624 0.000000 5.759991 5.620757 0.000000 7.654104 3.269091 3.243485 0.000000 5.542419 8.343402 10.038221 10.369350 0.000000 5.140923 3.134930 5.985311 5.280431 5.268181 0.000000 3.428008 4.126338 4.076444 4.631830 6.047536 2.351408 0.000000 2.801907 5.029937 5.416750 6.048732 4.628880 2.344634 1.460051 0.000000 4.783191 2.774815 4.582214 4.072230 6.299473 1.412379 1.426079 2.297626 0.000000 4.111095 4.526991 6.371565 6.317615 4.054184 1.415598 2.314007 1.428945 2.245859 0.000000 3.527949 4.675384 2.764350 4.130254 7.273898 3.666334 1.411413 2.655248 2.447999 3.715910 0.000000 1.813154 6.439959 6.174430 7.290381 4.089909 3.645769 2.665962 1.410341 3.701843 2.421877 3.485071 0.000000 5.902396 1.796326 4.125466 2.785123 7.652520 2.495403 2.484060 3.648788 1.399843 3.605824 2.879672 5.028690 0.000000 4.682372 5.574823 7.744404 7.663666 2.780901 2.487938 3.669636 2.504981 3.600451 1.398762 5.045156 2.869396 4.908886 0.000000 4.911018 4.137757 1.810071 2.807374 8.464349 4.176606 2.417825 3.851154 2.772147 4.641552 1.406979 4.845668 2.458788 6.033222 0.000000 5.945798 2.823150 2.806143 1.799688 8.647347 3.745923 2.832241 4.253411 2.407838 4.618970 2.478809 5.492836 1.416691 5.997570 1.424510 0.000000 2.780844 7.243173 7.572230 8.498706 2.778130 4.191658 3.883637 2.450847 4.655421 2.783846 4.856910 1.407139 6.046158 2.487074 6.185241 6.701790 0.000000 4.099512 6.848503 8.227697 8.629344 1.814083 3.714588 4.236703 2.815139 4.582168 2.371474 5.463507 2.431729 5.965133 1.409441 6.652142 6.881461 1.417321 0.000000 2.900976 5.766803 2.879352 4.978495 7.446233 4.541775 2.190915 3.022504 3.451230 4.313548 1.091455 3.414671 3.970939 5.525139 2.171495 3.462365 4.820495 5.680642 0.000000 5.773810 5.600449 8.516192 8.066566 2.945637 2.788286 4.490925 3.494237 4.117590 2.185195 5.898145 3.960816 5.281704 1.091438 6.750224 6.512917 3.482279 2.198553 6.479485 0.000000 2.914159 8.324495 8.271263 9.452062 2.899882 5.283944 4.820251 3.442690 5.701035 3.876207 5.641366 2.178041 7.080279 3.467601 7.017214 7.652491 1.092520 2.184378 5.429271 4.375928 0.000000 C12H3Cl5O 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 0 337.39279999999985 AuxInfo=1/0/N:17,14,11,18,7,12,15,10,8,16,13,9,5,1,3,4,2,6/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:21ClClClClClOC3C3C3C3C3C3C3C3C3C3C3C3HHH/rB:;;;;;;s7;s6s7;s6s8;s7;s1s8;s2s9;s10;s3s11;s4s13s15;s12;s5s14s17;s11;s14;s17;/rC:;;;;;;;;;;;;;;;;;;;;; 0.4464432 0.1413750 0.1073732 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= 9045 NPrTT= 43747 LenC2= 7254 LenP2D= 22583. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 226 RedAO= T EigKep= 2.86D-04 NBF= 226 NBsUse= 226 1.00D-06 EigRej= -1.00D+00 NBFU= 226 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= 207 207 207 207 207 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -2833.25392601060 -2833.27455431240 -0.020628301801 -2833.40987858461 -0.135324272211 -2833.40749904209 0.002379542521 -2833.45248289003 -0.044983847936 -2833.47516567244 -0.022682782412 -2833.47572366364 -0.000557991198 -2833.47576702567 -0.000043362032 -2833.47578216143 -0.000015135760 -2833.47591516939 -0.000133007960 -2833.47591535837 -0.000000188981 -2833.47591486243 0.000000495946 -2833.47591566113 -0.000000798706 -2833.47591567516 -0.000000014029 -2833.47591567571 -0.000000000545 -2833.47591567584 -0.000000000136 -2833.47591567584 0.000000000007 -2833.47591567587 -0.000000000035 -2833.47591568 18 2.824539795684e+03 -1.029391405057e+04 2.841879142576e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=335023498. IVT= 175344 IEndB= 175344 NGot= 4160749568 MDV= 3831574499 LenX= 3831574499 LenY= 3831522982 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749128 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=334854922. 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= 25651 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 1.81D-14 1.52D-09 XBig12= 7.85D+02 1.90D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 1.81D-14 1.52D-09 XBig12= 1.29D+02 2.13D+00. 63 vectors produced by pass 2 Test12= 1.81D-14 1.52D-09 XBig12= 1.35D+00 1.33D-01. 63 vectors produced by pass 3 Test12= 1.81D-14 1.52D-09 XBig12= 3.02D-03 6.31D-03. 63 vectors produced by pass 4 Test12= 1.81D-14 1.52D-09 XBig12= 1.08D-06 1.05D-04. 26 vectors produced by pass 5 Test12= 1.81D-14 1.52D-09 XBig12= 2.15D-10 1.39D-06. 2 vectors produced by pass 6 Test12= 1.81D-14 1.52D-09 XBig12= 3.94D-14 3.17D-08. 1 vectors produced by pass 7 Test12= 1.81D-14 1.52D-09 XBig12= 1.64D-16 1.61D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 344 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 196.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 321.950 11.025 204.009 0.001 -0.001 62.633 574.644 23.546 441.571 0.003 -0.002 91.182 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1076.800S 2017-05-16T05:46:55.000+02:00 -100.73703 -100.73565 -100.73313 -100.72938 -100.72748 -18.86453 -10.01174 -10.01155 -10.01052 -10.01000 -10.00856 -10.00456 -10.00362 -9.96880 -9.96845 -9.95557 -9.95552 -9.95530 -9.21596 -9.21429 -9.21188 -9.20834 -9.20636 -7.04186 -7.04091 -7.03840 -7.03437 -7.03268 -7.02792 -7.02754 -7.02611 -7.02526 -7.02379 -7.02285 -7.02028 -7.01981 -7.01820 -7.01763 -1.05633 -0.86865 -0.85683 -0.82264 -0.82110 -0.80365 -0.79116 -0.78090 -0.73516 -0.72124 -0.69842 -0.68290 -0.61912 -0.60402 -0.57402 -0.56314 -0.51361 -0.50255 -0.49905 -0.45855 -0.45022 -0.44984 -0.44000 -0.43510 -0.42822 -0.40313 -0.39796 -0.39279 -0.38432 -0.37709 -0.37085 -0.34713 -0.34667 -0.33881 -0.31776 -0.30711 -0.30442 -0.30227 -0.29768 -0.29642 -0.29264 -0.27656 -0.26519 -0.25957 -0.23582 -0.23099 -0.10647 -0.08432 -0.07927 -0.06800 -0.06192 -0.04670 -0.02161 -0.01894 -0.00206 0.04731 0.05500 0.08724 0.08839 0.10542 0.11981 0.13429 0.14205 0.15110 0.17478 0.18540 0.20218 0.20688 0.22285 0.22889 0.25031 0.25076 0.25518 0.26855 0.28649 0.29078 0.29778 0.29847 0.31397 0.31768 0.32225 0.32736 0.33886 0.35104 0.35293 0.35880 0.35881 0.36329 0.37160 0.38619 0.39014 0.39252 0.41416 0.42796 0.42960 0.43405 0.45763 0.46934 0.49078 0.50012 0.50505 0.50944 0.50976 0.54386 0.55126 0.55907 0.58254 0.59830 0.60267 0.62649 0.62934 0.64056 0.65794 0.65942 0.66921 0.67731 0.68322 0.69184 0.70557 0.71118 0.72547 0.74057 0.75426 0.77473 0.77984 0.80098 0.82514 0.83419 0.85073 0.89293 0.91583 0.92106 0.93868 0.95783 0.98404 0.98500 1.02248 1.05521 1.07369 1.09093 1.09976 1.12635 1.15343 1.17339 1.21509 1.22867 1.28163 1.34042 1.35667 1.74052 5.82113 5.82624 5.84268 5.85308 5.85513 5.85882 5.87620 5.87836 5.88221 5.88418 5.88705 5.88803 5.90333 5.92014 5.96472 8.69034 8.78393 8.84310 8.85175 8.92038 22.18499 22.38852 22.47673 22.50405 22.52322 22.54367 22.59259 22.64358 22.66310 22.68053 22.73797 22.77407 41.50188 217.58032 217.68528 217.75532 217.76565 217.83629 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl Cl Cl Cl O C C C C C C C C C C C C H H H -0.016863 0.049326 0.005615 0.053975 -0.022837 -0.234141 0.291605 0.369840 0.311958 0.216799 -0.410013 -0.303599 -0.270100 -0.351111 -0.115856 -0.102730 -0.252987 -0.089005 0.295021 0.292277 0.282827 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Cl Cl Cl Cl Cl O C C C C C C C C C C C C -0.016863 0.049326 0.005615 0.053975 -0.022837 -0.234141 0.291605 0.369840 0.311958 0.216799 -0.114993 -0.303599 -0.270100 -0.058834 -0.115856 -0.102730 0.029840 -0.089005 0.00000 -7.20842637e-01 1.78377136e-01 -6.01618830e-05 3.21949585e+02 1.10252106e+01 2.04008772e+02 8.40370744e-04 -1.45927225e-03 6.26327477e+01 -0.0018 -0.0009 0.0010 2.1196 2.9269 6.5386 40.0002 55.9313 82.5466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 39.9993 55.9259 82.5464 92.3890 138.4930 151.0253 158.9305 186.4362 196.0687 215.2086 236.2001 260.3537 261.8526 330.7968 343.4822 375.8717 379.3594 381.8211 434.0039 482.0497 521.5122 532.5857 562.1904 575.7605 617.3790 626.4366 681.1732 719.4097 721.1804 757.3358 762.6505 841.7633 855.0329 863.1825 872.7506 885.2845 912.2382 1022.1397 1073.7882 1135.5406 1148.5894 1183.5030 1201.6693 1267.1666 1341.3766 1357.3699 1381.7000 1407.7523 1412.9228 1453.7202 1555.2891 1584.9025 1596.2411 1631.9116 3185.5275 3192.0912 3195.8440 28.6131 17.6300 24.0163 21.6404 9.5677 32.4310 7.9611 24.4963 31.3609 20.9524 5.4868 8.2229 19.5147 28.1271 7.2287 10.5546 16.8544 11.1187 10.5118 8.9180 5.1930 5.3905 8.6246 4.6427 5.8467 8.5135 12.2500 9.8725 6.9849 5.9167 11.4624 8.4046 1.4201 1.3883 9.4875 1.4785 11.1373 7.6499 1.7627 5.0545 2.0065 5.4421 1.8187 4.0889 3.6202 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