Gaussian 09 GINC-KIMIK2029 CBGUSER 000050465 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 249.99090319999988 0 1 AuxInfo=1/0/N:14,15,12,11,9,13,10,2,1,3,8,7,5,6,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.2,14.1/rA:20ClClFOOO1N2NC3C3C3C3C3CC3HHHHH/rB:;;;;;;;s8;s4s7;s1s9s10;s2s9;s3s7s12;s4;s5s6s14;s14;s14;s8;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29919.inp" -scrdir="/scratch/" chk=000050465.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000050465 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 19 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 5 6 7 7 8 8 8 9 9 10 12 14 14 14 11 12 13 10 14 15 20 15 10 13 9 18 19 11 12 11 13 15 16 17 1.7272 1.7229 1.3434 1.3707 1.4225 1.3569 0.981 1.2219 1.3519 1.3519 1.4156 1.0113 1.0113 1.3905 1.3904 1.3856 1.3857 1.5035 1.0964 1.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 15 10 9 9 18 8 8 11 4 4 7 1 1 9 2 2 9 3 3 7 4 4 4 15 15 16 5 5 6 4 5 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 14 20 13 18 19 19 11 12 12 7 11 11 9 10 10 9 13 13 7 12 12 15 16 17 16 17 17 6 14 14 116.7257 111.9147 116.3666 119.8833 119.8729 120.2437 120.2193 120.0402 119.7405 115.693 120.2638 124.0433 121.5388 120.5561 117.9052 122.3015 119.796 117.9026 116.6505 119.3076 124.0419 109.7883 109.9805 110.0214 107.7353 107.8358 111.4184 123.984 110.1973 125.8187 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 10 10 10 20 20 13 13 10 10 18 18 19 19 8 8 12 12 8 8 11 11 4 4 7 7 2 2 9 9 4 4 16 16 17 17 4 4 4 4 4 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 14 10 10 14 14 14 15 15 10 10 13 13 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 15 15 7 11 15 16 17 6 14 4 11 3 12 11 12 11 12 1 10 1 10 2 13 2 13 1 9 1 9 3 7 3 7 5 6 5 6 5 6 0.0054 -179.9975 -179.3185 -60.9405 62.1556 -0.0146 -179.9717 179.9865 -0.0104 -179.9968 0.0099 179.9683 -0.0426 0.0329 -179.9781 -0.0007 179.9976 -179.9898 0.0085 0.0069 -179.9981 179.996 -0.009 0.003 -179.9954 179.9998 0.0015 0.0016 179.9947 -179.9936 -0.0005 178.6018 -1.3543 58.8441 -121.1119 -61.5309 118.513 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 120 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 20 20 20 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= 5886 NPrTT= 29731 LenC2= 5053 LenP2D= 16491. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.81D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00714 0.01073 0.01377 0.01486 0.01486 0.01980 0.02078 0.02224 0.02244 0.02246 0.02252 0.02262 0.02277 0.02294 0.02314 0.06578 0.07107 0.10916 0.13794 0.15251 0.15975 0.16013 0.18368 0.21876 0.23886 0.25000 0.25000 0.25000 0.25000 0.25000 0.25000 0.25321 0.25575 0.29364 0.31326 0.31905 0.33223 0.34095 0.34212 0.40940 0.42087 0.44104 0.44681 0.45753 0.45761 0.47434 0.48803 0.50919 0.51198 0.53365 0.54105 0.55633 0.59751 0.91568 RFO step: Lambda=-1.66634148D-06. 1 2 3 0.00199564 0.00000298 0.00000000 0.00000173 0.00000037 0.00000037 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.42205 3.42630 2.63713 2.61154 2.77012 2.65270 1.88052 2.34668 2.56693 2.52716 2.59169 1.92366 1.92421 2.69661 2.70955 2.66336 2.63893 2.87229 2.08847 2.08891 2.02022 1.91232 2.06171 2.09530 2.09085 2.09703 2.12901 2.12261 2.03156 2.08451 2.06630 2.13237 2.07412 2.11418 2.09488 2.08143 2.13011 2.07165 2.02701 2.08197 2.17421 1.87484 1.93838 1.93761 1.92254 1.92118 1.86987 2.15548 1.88028 2.24743 -0.00199 3.13980 3.14047 -1.03933 1.03919 -0.00249 3.13809 -3.14140 -0.00001 -3.14157 0.00005 3.14159 -0.00006 0.00006 -3.14159 0.00006 3.14157 -3.14148 0.00003 0.00000 -3.14154 3.14154 0.00001 -0.00032 3.14136 3.14148 -0.00003 0.00004 -3.14158 3.14157 -0.00005 3.12652 -0.01616 1.01313 -2.12954 -1.04501 2.09550 -0.00001 -0.00031 -0.00035 -0.00014 0.00037 0.00034 -0.00006 -0.00037 0.00016 0.00002 0.00003 -0.00001 -0.00003 -0.00022 -0.00023 -0.00003 0.00015 0.00002 -0.00007 -0.00009 0.00002 0.00000 -0.00010 -0.00003 -0.00004 0.00007 -0.00004 -0.00007 0.00011 -0.00014 0.00015 -0.00001 0.00007 -0.00010 0.00003 0.00012 -0.00007 -0.00005 -0.00007 0.00005 0.00002 0.00002 -0.00004 -0.00004 -0.00002 0.00002 0.00006 -0.00003 -0.00007 0.00010 0.00001 0.00001 0.00000 -0.00004 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00007 0.00004 -0.00001 -0.00004 0.00026 -0.00001 0.00007 -0.00018 0.00017 0.00033 -0.00010 -0.00033 0.00004 -0.00001 0.00012 -0.00004 -0.00004 -0.00031 -0.00015 -0.00033 -0.00011 -0.00056 -0.00009 -0.00011 -0.00074 -0.00026 0.00000 -0.00011 0.00001 0.00010 0.00000 0.00012 -0.00012 -0.00026 0.00037 -0.00011 -0.00004 -0.00019 0.00023 -0.00005 -0.00006 0.00011 0.00001 0.00010 -0.00011 -0.00005 -0.00044 -0.00039 0.00006 0.00012 0.00070 -0.00007 -0.00010 0.00016 0.00005 0.00003 -0.00034 -0.00056 -0.00023 -0.00001 0.00019 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00010 0.00031 0.00063 0.00085 -0.00033 -0.00012 -0.00017 -0.00107 -0.00074 -0.00017 0.00098 0.00058 -0.00008 -0.00031 0.00035 0.00010 0.00006 0.00000 -0.00005 -0.00043 -0.00054 0.00003 0.00036 0.00031 -0.00020 -0.00026 0.00064 0.00010 -0.00028 -0.00018 -0.00028 0.00046 -0.00009 -0.00030 0.00039 -0.00043 0.00048 -0.00005 0.00036 -0.00038 0.00002 0.00058 -0.00028 -0.00029 -0.00033 0.00011 0.00021 -0.00001 -0.00035 -0.00022 -0.00019 0.00020 0.00058 -0.00017 -0.00023 0.00039 0.00032 0.00033 -0.00125 -0.00170 -0.00136 0.00187 -0.00152 0.00004 0.00003 -0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00297 -0.00066 0.00352 -0.00010 0.00280 -0.00082 0.00009 -0.00108 -0.00067 -0.00034 0.00114 0.00092 -0.00018 -0.00065 0.00039 0.00009 0.00018 -0.00004 -0.00010 -0.00074 -0.00069 -0.00031 0.00025 -0.00025 -0.00029 -0.00037 -0.00010 -0.00016 -0.00028 -0.00029 -0.00026 0.00056 -0.00009 -0.00018 0.00027 -0.00069 0.00085 -0.00016 0.00033 -0.00057 0.00024 0.00053 -0.00034 -0.00019 -0.00032 0.00021 0.00010 -0.00007 -0.00080 -0.00061 -0.00013 0.00033 0.00127 -0.00023 -0.00033 0.00055 0.00037 0.00036 -0.00159 -0.00226 -0.00159 0.00185 -0.00133 0.00003 0.00005 -0.00002 -0.00003 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00003 -0.00002 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00306 -0.00034 0.00415 0.00074 0.00247 -0.00093 3.42214 3.42522 2.63647 2.61120 2.77126 2.65361 1.88034 2.34603 2.56732 2.52725 2.59187 1.92362 1.92411 2.69587 2.70886 2.66305 2.63918 2.87204 2.08819 2.08854 2.02012 1.91215 2.06144 2.09500 2.09059 2.09759 2.12892 2.12243 2.03183 2.08382 2.06715 2.13221 2.07445 2.11361 2.09512 2.08195 2.12977 2.07146 2.02670 2.08218 2.17431 1.87477 1.93758 1.93700 1.92240 1.92151 1.87115 2.15525 1.87995 2.24798 -0.00162 3.14016 3.13888 -1.04159 1.03760 -0.00064 3.13676 -3.14137 0.00004 -3.14158 0.00002 3.14159 -0.00004 0.00005 -3.14158 0.00006 -3.14159 -3.14150 0.00004 -0.00001 -3.14155 3.14155 0.00001 -0.00031 3.14134 3.14147 -0.00007 0.00002 -3.14158 3.14156 -0.00004 3.12958 -0.01650 1.01728 -2.12880 -1.04254 2.09456 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000367 0.000105 0.009916 0.001996 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.730887e-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 1 2 3 4 4 5 5 6 7 7 8 8 8 9 9 10 12 14 14 14 11 12 13 10 14 15 20 15 10 13 9 18 19 11 12 11 13 15 16 17 1.8109 1.8131 1.3955 1.382 1.4659 1.4037 0.9951 1.2418 1.3584 1.3373 1.3715 1.018 1.0182 1.427 1.4338 1.4094 1.3965 1.52 1.1052 1.1054 -DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0004|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 10 15 10 9 9 18 8 8 11 4 4 7 1 1 9 2 2 9 3 3 7 4 4 4 15 15 16 5 5 6 4 5 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 14 20 13 18 19 19 11 12 12 7 11 11 9 10 10 9 13 13 7 12 12 15 16 17 16 17 17 6 14 14 115.7501 109.5676 118.1274 120.0516 119.7972 120.1512 121.9834 121.6168 116.3998 119.4338 118.3905 122.1757 118.8384 121.1339 120.0277 119.2569 122.0465 118.6966 116.1392 119.288 124.5728 107.4204 111.061 111.0169 110.1532 110.0756 107.1359 123.4999 107.732 128.7681 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 14 14 10 10 10 20 20 13 13 10 10 18 18 19 19 8 8 12 12 8 8 11 11 4 4 7 7 2 2 9 9 4 4 16 16 17 4 4 4 4 4 5 5 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 14 10 10 14 14 14 15 15 10 10 13 13 9 9 9 9 11 11 11 11 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 15 7 11 15 16 17 6 14 4 11 3 12 11 12 11 12 1 10 1 10 2 13 2 13 1 9 1 9 3 7 3 7 5 6 5 6 5 -0.1141 179.8972 179.9355 -59.549 59.541 -0.1427 179.7994 -179.9889 -0.0006 -179.9985 0.0031 179.9998 -0.0032 0.0033 -179.9997 0.0036 -180.0011 -179.9935 0.0018 -0.0001 -179.9967 179.9971 0.0005 -0.0182 179.9866 179.9934 -0.0018 0.0021 -179.9995 179.9986 -0.003 179.1362 -0.9258 58.0482 -122.0138 -59.8749 -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 = 0.0001|-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 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0.01154 0.00013 0.03214 -0.08543 0.00131 -0.00979 -0.00242 0.00732 -0.01135 0.00819 0.01025 -0.00126 -0.00344 0.00027 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 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74383 1.22402 0.97475 1.00923 1.09355 0.92313 1.80172 1.78378 1.80283 0.22668 0.22837 0.22738 0.91792 0.68779 0.92396 0.89283 0.54184 0.95383 0.74382 1.22403 0.97465 1.00945 1.09107 0.92636 1.78385 1.80166 1.80299 0.22833 0.22674 0.22741 0.68924 0.91669 0.92568 0.54129 0.89637 0.95834 1.13096 0.86130 1.02827 0.90641 1.41794 1.13037 1.38728 0.46631 0.32059 0.49019 1.13223 0.85942 0.94286 0.87976 0.98986 1.17566 1.30341 0.16245 0.31878 0.45298 1.13227 0.85947 0.95002 0.86787 1.02033 1.19082 1.27067 0.20731 0.39358 0.50808 1.13251 0.85917 0.97950 0.83802 1.29426 1.08938 1.00579 0.41220 0.21924 0.36152 1.15962 0.83043 0.87715 0.73038 1.02116 1.01789 0.93811 0.08929 0.07813 0.32779 1.15904 0.83141 0.81186 0.76232 0.96918 0.96844 1.21045 0.20609 0.20958 0.55555 1.17437 0.81402 0.76923 0.19013 0.89525 0.88912 0.80093 -0.22297 -0.23284 0.16100 1.17432 0.81405 0.78108 0.16174 0.81640 0.90715 0.83996 -0.02668 0.03591 0.18346 1.17410 0.81398 0.71926 0.76325 0.92797 0.80708 0.94261 0.06214 0.00696 0.27273 1.17411 0.81403 0.72478 0.71991 0.80525 0.93242 0.94409 0.00673 0.11208 0.28860 1.17432 0.81410 0.78228 0.17494 0.92071 0.75404 0.85692 0.15313 0.03847 0.16819 1.17425 0.81415 0.75147 0.59991 0.82085 0.82519 1.00586 0.04652 0.06845 0.20114 1.17455 0.81394 0.80854 0.19549 0.90156 0.84012 0.73205 0.13518 0.08428 0.16992 0.50822 0.23068 0.50847 0.23049 0.48988 0.18529 0.48919 0.18454 0.47510 0.13153 1.3068 -0.9652 0.0290 1.6249 -78.7652 -103.9464 -97.5217 -19.7256 -0.1265 -0.0750 14.6459 -10.5353 -4.1106 -19.7256 -0.1265 -0.0750 -141.3111 6.5159 -0.3157 2.7587 22.5770 1.2610 -38.0247 19.8957 0.0365 0.1086 -3472.0681 -1418.6678 -100.2194 -357.5829 -7.6163 -93.1035 -0.2443 -0.3503 -0.0231 -1002.6395 -763.5228 -263.4129 -0.5807 0.2159 1.0940 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.99090319999988 AuxInfo=1/0/N:14,15,12,11,9,13,10,2,1,3,8,7,5,6,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.2,14.1/rA:20ClClFOOO1N2NC3C3C3C3C3CC3HHHHH/rB:;;;;;;;s8;s4s7;s1s9s10;s2s9;s3s7s12;s4;s5s6s14;s14;s14;s8;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.596320 0.000000 5.944656 3.057959 0.000000 3.021328 5.965221 4.685613 0.000000 6.463967 9.030442 6.787252 3.630191 0.000000 4.821640 8.735077 7.197922 2.770102 2.331705 0.000000 4.087514 4.083754 2.319532 2.366426 4.949244 4.955504 0.000000 3.056284 3.066984 4.857257 4.844881 8.443459 7.375700 4.219574 0.000000 2.794344 2.807913 3.712770 3.706759 7.221446 6.384318 2.848121 1.371461 0.000000 2.811555 4.583266 3.567502 1.381970 4.765463 4.151999 1.358360 3.721992 2.456730 0.000000 1.810873 4.111969 4.134476 2.397589 6.008208 4.986337 2.422909 2.447526 1.426983 1.409390 0.000000 4.107554 1.813119 2.409200 4.152494 7.307083 6.922517 2.420327 2.449194 1.433834 2.770539 2.431387 0.000000 4.549955 2.815041 1.395511 3.577215 6.261696 6.257940 1.337318 3.700941 2.434929 2.312214 2.739374 1.396463 0.000000 4.485138 6.728179 4.787761 1.465882 2.362291 2.493216 2.689846 6.118973 4.868383 2.412231 3.712823 4.972005 4.026807 0.000000 5.092879 8.177124 6.304006 2.406897 1.403747 1.241809 4.191078 7.248991 6.102810 3.690520 4.801643 6.391281 5.527476 1.519953 0.000000 5.009165 6.638532 4.485213 2.129456 2.610874 3.201912 2.649357 6.341467 5.050379 2.716674 4.048826 4.964704 3.903522 1.105173 2.165447 0.000000 5.010555 6.637592 4.482735 2.129087 2.624273 3.191984 2.647180 6.341889 5.050358 2.716050 4.049131 4.963814 3.901738 1.105404 2.164633 1.778546 0.000000 4.070021 2.600897 4.986675 5.742456 9.294307 8.339227 4.808620 1.017955 2.077355 4.532397 3.365775 2.654749 4.036507 6.944601 8.148474 7.098377 7.098604 0.000000 2.589185 4.081128 5.749895 4.963152 8.592220 7.266711 4.809585 1.018247 2.075005 4.051458 2.653489 3.367761 4.508423 6.347291 7.313038 6.662776 6.663634 1.764745 0.000000 7.021853 9.963031 7.777216 4.369220 0.995128 2.424411 5.892861 9.214025 8.040624 5.599487 6.766787 8.216647 7.216412 3.244985 1.973952 3.534738 3.542879 10.099729 9.286087 0.000000 0.7650311 0.2530300 0.1903719 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= 168 168 168 168 168 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 5886 NPrTT= 29731 LenC2= 5022 LenP2D= 16306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.02D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 165 165 165 166 166 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1623.64408924426 -1623.58475155396 0.059337690299 -1623.79938520224 -0.214633648280 -1623.63781355772 0.161571644518 -1623.85018137651 -0.212367818792 -1623.87467855266 -0.024497176149 -1623.87699152288 -0.002312970221 -1623.87728871902 -0.000297196138 -1623.87730757771 -0.000018858686 -1623.87731091260 -0.000003334888 -1623.87714574062 0.000165171975 -1623.87714589921 -0.000000158590 -1623.87714580253 0.000000096677 -1623.87714603342 -0.000000230888 -1623.87714604689 -0.000000013465 -1623.87714604801 -0.000000001121 -1623.87714604811 -0.000000000104 -1623.87714604814 -0.000000000031 -1623.87714604815 -0.000000000005 -1623.87714605 19 1.619268184060e+03 -6.250259854109e+03 1.801238219286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199834. IVT= 113630 IEndB= 113630 NGot= 939524096 MDV= 818096791 LenX= 818096791 LenY= 818065374 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.14131676e-01 -3.79735481e-01 1.14092130e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 17 17 9 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 -0.009270303 -0.036140837 0.000040998 0.041479198 0.008010264 0.000106553 0.006973364 0.036098904 -0.000046808 0.001753585 -0.031200173 -0.000002501 -0.005865907 0.031192887 0.000481680 -0.014769036 -0.036009324 -0.000310504 0.020554245 0.009272267 0.000011924 -0.020822219 0.022239194 -0.000113673 0.045865064 -0.052521545 0.000242740 -0.018761965 0.021072121 -0.000153108 -0.007895387 0.015141757 -0.000048624 -0.021525650 0.016370695 -0.000093663 -0.027905220 -0.025286796 -0.000041526 -0.008097317 0.015251571 0.000565368 0.020327358 -0.005513319 -0.000178435 0.002589247 0.009817729 -0.000135528 0.002591263 0.009826857 -0.000329568 0.004787316 0.001590879 0.000014777 -0.002043426 -0.004723588 0.000005195 -0.009964210 -0.004489543 -0.000015298 0.052521545 0.017646330 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1623.89585575742 -1623.89589622321 -0.000040465789 -1623.89588920842 0.000007014784 -1623.89589837069 -0.000009162262 -1623.89589882222 -0.000000451533 -1623.89589885027 -0.000000028052 -1623.89589885704 -0.000000006769 -1623.89589885761 -0.000000000565 -1623.89589885767 -0.000000000065 -1623.89589885766 0.000000000012 -1623.89589886 10 1.618327116972e+03 -6.203055569164e+03 1.778250546970e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199834. IVT= 113630 IEndB= 113630 NGot= 939524096 MDV= 818096791 LenX= 818096791 LenY= 818065374 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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3.120176 3.424586 2.901959 3.687729 3.344134 3.675767 3.900499 4.843120 5.126034 5.433448 6.426452 16.515065 16.514846 16.582920 16.543379 16.543238 16.510540 34.851687 34.910780 57.406672 57.407427 57.404234 57.396860 57.390401 57.397441 57.386538 80.071433 80.071497 105.854827 105.844353 105.841926 135.434383 561.924812 562.020167 1.618327116972D+03 PT642S 2017-05-16T17:18:47.000+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 Cl Cl F O O O N N C C C C C C C H H H H H 0.042550 0.032008 -0.139607 -0.217417 -0.400422 -0.191608 -0.069938 -0.683938 0.761763 0.312616 -0.490087 -0.522007 0.162891 -0.307784 0.144378 0.261094 0.261035 0.324832 0.326268 0.393373 0.00000 -18.78431 -14.04924 -14.03326 -10.05633 -10.04575 -10.03285 -10.01230 -9.99186 -9.98796 -9.98766 -9.21380 -9.20799 -7.03993 -7.03409 -7.02561 -7.02534 -7.01970 -7.01964 -1.12851 -1.03483 -1.01594 -0.95469 -0.91493 -0.88725 -0.81720 -0.80762 -0.73203 -0.73020 -0.68650 -0.61716 -0.60076 -0.57535 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -100.73518 -100.72935 -24.29376 -18.82617 -18.82544 -18.78431 -14.04924 -14.03326 -10.05633 -10.04575 -10.03285 -10.01230 -9.99186 -9.98796 -9.98766 -9.21380 -9.20799 -7.03993 -7.03409 -7.02561 -7.02534 -7.01970 -7.01964 -1.12851 -1.03483 -1.01594 -0.95469 -0.91493 -0.88725 -0.81720 -0.80762 -0.73203 -0.73020 -0.68650 -0.61716 -0.60076 -0.57535 -0.54591 -0.52425 -0.48927 -0.48010 -0.46522 -0.46018 -0.44796 -0.43911 -0.43726 -0.42334 -0.39571 -0.39405 -0.38099 -0.35737 -0.35103 -0.35015 -0.32656 -0.32541 -0.30830 -0.30266 -0.29305 -0.29252 -0.28770 -0.26617 -0.24790 -0.22496 -0.22171 -0.06835 -0.06342 -0.06051 -0.05881 -0.02800 0.01431 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 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 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74384 1.22400 0.97498 1.00963 1.09340 0.92949 1.80141 1.78276 1.80292 0.22704 0.22885 0.22764 0.90997 0.66928 0.92200 0.91194 0.57662 0.96922 0.74384 1.22400 0.97495 1.00977 1.09226 0.93063 1.78216 1.80185 1.80310 0.22891 0.22706 0.22766 0.66141 0.91486 0.92393 0.56961 0.92507 0.97285 1.13101 0.86127 1.02982 0.91356 1.41392 1.10874 1.38996 0.47620 0.33996 0.49927 1.13234 0.85930 0.94968 0.89901 0.97670 1.15262 1.30313 0.17374 0.32362 0.45688 1.13237 0.85939 0.95382 0.89010 1.00767 1.16790 1.26893 0.22155 0.40027 0.51769 1.13257 0.85911 0.98342 0.84774 1.28538 1.07659 1.00482 0.41268 0.22443 0.36431 1.15957 0.83050 0.87473 0.71190 1.01838 1.02241 0.94648 0.06063 0.08858 0.32821 1.15902 0.83139 0.81475 0.75118 0.98070 0.97814 1.20077 0.20271 0.20423 0.53119 1.17440 0.81409 0.77002 0.21305 0.89374 0.88468 0.79037 -0.21986 -0.22296 0.16938 1.17435 0.81412 0.77978 0.19526 0.81402 0.89554 0.83525 -0.03341 0.04810 0.18625 1.17427 0.81400 0.71707 0.80338 0.89875 0.76638 0.93286 0.04480 0.01764 0.27965 1.17427 0.81408 0.72101 0.75476 0.76375 0.90365 0.93432 0.01011 0.08533 0.29109 1.17438 0.81414 0.77853 0.23159 0.91199 0.74382 0.85356 0.14781 0.03067 0.17179 1.17433 0.81415 0.74924 0.63140 0.79696 0.81895 1.00170 0.04456 0.07526 0.20259 1.17466 0.81396 0.80896 0.23730 0.88291 0.82846 0.71608 0.12736 0.07259 0.17498 0.50320 0.22522 0.50314 0.22530 0.48492 0.18300 0.48435 0.18280 0.47102 0.13914 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 Cl Cl F O O O N N C C C C C C C H H H H H -0.005017 -0.013915 -0.163734 -0.227018 -0.419682 -0.191057 -0.041388 -0.654090 0.733086 0.290736 -0.448784 -0.452373 0.141719 -0.309133 0.162736 0.271579 0.271558 0.332086 0.332848 0.389842 0.00000 4.56434679e-01 -5.33949864e-01 9.42110191e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1601 -1.3572 0.0239 1.7856 -79.4007 -104.8717 -98.2502 -21.1883 -0.0309 -0.0738 14.7735 -10.6975 -4.0760 -21.1883 -0.0309 -0.0738 -145.2496 6.6177 -0.1259 1.9025 12.0265 0.5496 -39.5183 20.5660 0.1295 0.2834 -3657.9765 -1475.5113 -101.3196 -365.1486 -1.3955 -117.9508 1.2463 1.0748 1.5602 -1047.0343 -797.6013 -272.3460 -0.9900 0.7601 -3.4569 0 -1623.8958989 7.024E-9 2.136E-4 10.9837137,-7.9533193,-3.0303945,-15.7529484,-0.0229369,-0.0548761 C01 [X(C7H5Cl2F1N2O3)] 0.4564347 -0.5339499 0.0094211 @ -0.000044084 0.000026540 -0.000000712 -0.000317472 -0.000021195 0.000000199 -0.000130553 -0.000327578 0.000001493 0.000361513 -0.000123507 0.000043758 -0.000260188 0.000257536 -0.000037248 0.000052597 0.000364849 -0.000017574 -0.000083972 0.000245859 0.000004281 0.000098531 -0.000110524 -0.000000193 -0.000320646 0.000296433 -0.000000878 -0.000129569 -0.000423666 -0.000027542 0.000335193 0.000049965 -0.000001412 0.000474904 -0.000351013 0.000001732 0.000072124 0.000379296 -0.000002817 -0.000266177 0.000576017 -0.000095913 0.000160070 -0.000718591 0.000079369 -0.000007151 -0.000130153 0.000011158 0.000017329 -0.000103862 0.000037860 -0.000017423 0.000055305 -0.000000207 -0.000047266 0.000044547 -0.000000445 0.000052239 0.000013742 0.000005091 249.99090319999988 AuxInfo=1/0/N:14,15,12,11,9,13,10,2,1,3,8,7,5,6,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.2,14.1/rA:20ClClFOOO1N2NC3C3C3C3C3CC3HHHHH/rB:;;;;;;;s8;s4s7;s1s9s10;s2s9;s3s7s12;s4;s5s6s14;s14;s14;s8;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000050465 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H5Cl2FN2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 249.99090319999988 0 1 AuxInfo=1/0/N:14,15,12,11,9,13,10,2,1,3,8,7,5,6,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.2,14.1/rA:20ClClFOOO1N2NC3C3C3C3C3CC3HHHHH/rB:;;;;;;;s8;s4s7;s1s9s10;s2s9;s3s7s12;s4;s5s6s14;s14;s14;s8;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28866.inp" -scrdir="/scratch/" chk=000050465-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 000050465 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 35 35 19 16 16 16 14 14 12 12 12 12 12 12 12 1 1 1 1 1 34.9688527 34.9688527 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 0 0 0 2 2 0 0 0 0 0 0 0 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000716 0.000212 0.032535 0.006827 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.485036e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1182.5819708082 176 404 176 64 64 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 249.99090319999988 AuxInfo=1/0/N:14,15,12,11,9,13,10,2,1,3,8,7,5,6,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.2,14.1/rA:20ClClFOOO1N2NC3C3C3C3C3CC3HHHHH/rB:;;;;;;;s8;s4s7;s1s9s10;s2s9;s3s7s12;s4;s5s6s14;s14;s14;s8;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 5.596320 0.000000 5.944656 3.057960 0.000000 3.021328 5.965222 4.685614 0.000000 6.463967 9.030443 6.787252 3.630191 0.000000 4.821640 8.735077 7.197922 2.770102 2.331706 0.000000 4.087514 4.083755 2.319532 2.366426 4.949244 4.955503 0.000000 3.056284 3.066984 4.857258 4.844882 8.443459 7.375700 4.219575 0.000000 2.794344 2.807913 3.712771 3.706759 7.221446 6.384317 2.848121 1.371462 0.000000 2.811555 4.583266 3.567502 1.381970 4.765463 4.151998 1.358360 3.721993 2.456731 0.000000 1.810872 4.111969 4.134477 2.397589 6.008209 4.986337 2.422909 2.447526 1.426983 1.409391 0.000000 4.107554 1.813119 2.409200 4.152495 7.307084 6.922517 2.420327 2.449194 1.433834 2.770539 2.431388 0.000000 4.549955 2.815041 1.395511 3.577216 6.261697 6.257940 1.337319 3.700941 2.434929 2.312214 2.739375 1.396462 0.000000 4.485137 6.728179 4.787760 1.465882 2.362292 2.493216 2.689846 6.118973 4.868382 2.412230 3.712823 4.972005 4.026807 0.000000 5.092879 8.177125 6.304006 2.406897 1.403747 1.241809 4.191077 7.248991 6.102810 3.690520 4.801643 6.391281 5.527477 1.519953 0.000000 5.009165 6.638532 4.485213 2.129457 2.610874 3.201912 2.649358 6.341467 5.050379 2.716673 4.048826 4.964704 3.903523 1.105173 2.165446 0.000000 5.010555 6.637591 4.482734 2.129087 2.624274 3.191985 2.647179 6.341889 5.050358 2.716049 4.049131 4.963813 3.901738 1.105404 2.164634 1.778546 0.000000 4.070020 2.600897 4.986675 5.742456 9.294307 8.339227 4.808620 1.017955 2.077355 4.532397 3.365775 2.654750 4.036506 6.944601 8.148474 7.098377 7.098604 0.000000 2.589185 4.081128 5.749895 4.963152 8.592221 7.266711 4.809585 1.018246 2.075005 4.051458 2.653489 3.367761 4.508423 6.347291 7.313038 6.662776 6.663634 1.764744 0.000000 7.021854 9.963032 7.777216 4.369220 0.995128 2.424412 5.892861 9.214025 8.040624 5.599487 6.766788 8.216648 7.216413 3.244986 1.973953 3.534738 3.542880 10.099730 9.286087 0.000000 C7H5Cl2FN2O3 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 0 249.99090319999988 AuxInfo=1/0/N:14,15,12,11,9,13,10,2,1,3,8,7,5,6,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,12.2,14.1/rA:20ClClFOOO1N2NC3C3C3C3C3CC3HHHHH/rB:;;;;;;;s8;s4s7;s1s9s10;s2s9;s3s7s12;s4;s5s6s14;s14;s14;s8;s8;s5;/rC:;;;;;;;;;;;;;;;;;;;; 0.7650311 0.2530300 0.1903718 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= 5886 NPrTT= 29731 LenC2= 5022 LenP2D= 16306. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 1.02D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 166 166 166 166 166 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -1623.66973674853 -1623.58649465973 0.083242088800 -1623.80184870815 -0.215354048419 -1623.66901693382 0.132831774326 -1623.87201011726 -0.202993183441 -1623.89315196847 -0.021141851202 -1623.89554231007 -0.002390341602 -1623.89586878240 -0.000326472327 -1623.89589668847 -0.000027906075 -1623.89590193512 -0.000005246651 -1623.89589639379 0.000005541332 -1623.89589633039 0.000000063397 -1623.89589642201 -0.000000091616 -1623.89589661314 -0.000000191131 -1623.89589664203 -0.000000028890 -1623.89589664400 -0.000000001971 -1623.89589664419 -0.000000000194 -1623.89589664420 -0.000000000003 -1623.89589664423 -0.000000000032 -1623.89589664 19 1.618327153861e+03 -6.203055528756e+03 1.778250507442e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200118. IVT= 113914 IEndB= 113914 NGot= 939524096 MDV= 818096507 LenX= 818096507 LenY= 818065090 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= 15576 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124092490. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 1.14D-14 1.59D-09 XBig12= 3.29D+02 9.22D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 1.14D-14 1.59D-09 XBig12= 1.29D+02 2.44D+00. 60 vectors produced by pass 2 Test12= 1.14D-14 1.59D-09 XBig12= 6.80D-01 1.32D-01. 60 vectors produced by pass 3 Test12= 1.14D-14 1.59D-09 XBig12= 1.04D-03 4.11D-03. 56 vectors produced by pass 4 Test12= 1.14D-14 1.59D-09 XBig12= 7.45D-07 1.00D-04. 18 vectors produced by pass 5 Test12= 1.14D-14 1.59D-09 XBig12= 9.48D-11 1.16D-06. 2 vectors produced by pass 6 Test12= 1.14D-14 1.59D-09 XBig12= 2.34D-14 1.83D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 316 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 123.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.740 -1.638 139.768 0.020 0.103 50.290 311.702 -3.928 307.297 -0.021 0.458 73.486 (Enter /mnt/data/applications/G09/g09/l716.exe) PT807.200S 2017-05-16T17:22:19.000+02:00 -100.73518 -100.72936 -24.29377 -18.82618 -18.82544 -18.78431 -14.04924 -14.03326 -10.05633 -10.04574 -10.03285 -10.01230 -9.99185 -9.98796 -9.98766 -9.21380 -9.20799 -7.03993 -7.03410 -7.02561 -7.02534 -7.01970 -7.01965 -1.12851 -1.03483 -1.01594 -0.95469 -0.91493 -0.88725 -0.81720 -0.80763 -0.73202 -0.73020 -0.68650 -0.61715 -0.60076 -0.57535 -0.54591 -0.52424 -0.48927 -0.48010 -0.46522 -0.46018 -0.44795 -0.43911 -0.43726 -0.42334 -0.39571 -0.39405 -0.38099 -0.35737 -0.35103 -0.35015 -0.32656 -0.32541 -0.30830 -0.30266 -0.29305 -0.29251 -0.28770 -0.26616 -0.24790 -0.22496 -0.22171 -0.06835 -0.06342 -0.06051 -0.05880 -0.02800 0.01432 0.04368 0.05563 0.06109 0.07118 0.09188 0.09479 0.12788 0.16173 0.16685 0.17746 0.19221 0.20267 0.21700 0.22390 0.22414 0.23337 0.24015 0.26088 0.27655 0.29279 0.29740 0.31371 0.32359 0.33449 0.33974 0.35301 0.35457 0.36861 0.37447 0.39733 0.41308 0.41637 0.43375 0.44941 0.45350 0.47413 0.48551 0.49086 0.50149 0.51109 0.55202 0.57430 0.60364 0.60905 0.61881 0.63439 0.64234 0.67600 0.67795 0.68762 0.69766 0.70923 0.72463 0.75383 0.75480 0.78809 0.79860 0.82621 0.83640 0.84491 0.86791 0.89018 0.90149 0.93128 0.93969 0.97157 1.00007 1.01448 1.03136 1.04936 1.06871 1.08451 1.09708 1.13677 1.14788 1.16496 1.29477 1.39945 1.40202 1.55861 1.64162 1.78609 1.93657 5.85137 5.85809 5.87856 5.89065 5.89317 5.90666 8.78683 8.85653 22.21605 22.37277 22.46916 22.51853 22.55539 22.61341 22.69867 31.45346 31.49927 41.43283 41.49720 41.53719 52.97613 217.68414 217.77186 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 Cl Cl F O O O N N C C C C C C C H H H H H -0.005020 -0.013912 -0.163735 -0.227034 -0.419684 -0.191058 -0.041412 -0.654080 0.733086 0.290783 -0.448812 -0.452355 0.141710 -0.309090 0.162721 0.271568 0.271547 0.332087 0.332844 0.389847 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 Cl Cl F O O O N N C C C C C C C -0.005020 -0.013912 -0.163735 -0.227034 -0.029837 -0.191058 -0.041412 0.010851 0.733086 0.290783 -0.448812 -0.452355 0.141710 0.234024 0.162721 0.00000 4.35420121e-01 5.51254728e-01 -8.48863919e-03 1.79739624e+02 -1.63764226e+00 1.39768054e+02 2.03601243e-02 1.02900764e-01 5.02904991e+01 -5.5737 -2.5134 0.0015 0.0019 0.0023 5.1154 11.9583 35.8330 69.2055 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 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 11.8777 35.8128 69.2032 83.5034 101.9034 123.6547 176.2050 194.8891 206.1116 217.5990 278.8931 295.7388 309.2350 344.8863 355.0273 418.7439 447.6385 499.5344 515.8227 530.6450 552.5048 562.6254 623.2275 624.3562 625.6468 639.5043 645.0690 719.6221 725.1769 878.0058 952.0852 987.4316 1003.3402 1035.3580 1054.3303 1085.7247 1126.5435 1196.2993 1252.5124 1329.5298 1358.3505 1366.4561 1433.7306 1452.9649 1488.7245 1535.1237 1588.7652 1633.4660 1702.5177 3013.0755 3071.0731 3527.3617 3532.3386 3677.1450 12.8755 8.2158 10.9741 7.4008 9.1509 3.0643 17.1641 11.5789 7.6288 13.8192 14.7206 10.3769 4.3145 7.6915 15.2814 11.7067 6.1794 1.7886 1.0690 1.2082 5.5135 11.3107 8.2999 6.9782 1.6427 10.4821 4.7594 10.9459 12.1818 4.3083 8.3793 2.0059 10.9785 4.1936 2.8666 2.5246 4.0529 1.0754 1.6021 8.7957 3.7878 2.7923 2.1327 1.7468 5.6432 7.6596 2.7238 1.8627 9.3288 1.0574 1.1035 1.0643 1.0450 1.1046 0.0011 0.0062 0.0310 0.0304 0.0560 0.0276 0.3140 0.2591 0.1909 0.3855 0.6746 0.5347 0.2431 0.5390 1.1348 1.2094 0.7295 0.2630 0.1676 0.2004 0.9916 2.1095 1.8994 1.6027 0.3789 2.5257 1.1668 3.3397 3.7744 1.9568 4.4751 1.1523 6.5117 2.6486 1.8774 1.7534 3.0305 0.9068 1.4808 9.1604 4.1178 3.0719 2.5830 2.1727 7.3690 10.6351 4.0509 2.9283 15.9315 5.6559 6.1321 7.8022 7.6825 8.8001 1.0715 1.7590 3.4177 0.9556 0.3478 12.3119 1.0680 0.4993 0.0254 0.6486 0.1970 3.5123 4.9120 0.0122 4.8135 6.8988 14.6161 30.8812 11.6614 271.7259 38.7055 3.1488 5.1364 13.9348 134.4379 0.6113 11.0931 68.5446 22.5243 4.4435 65.3882 0.5099 130.2066 379.1254 51.6509 49.4527 95.8692 0.6903 62.1467 110.4289 183.0732 121.7779 207.8621 28.1304 0.9697 61.6157 86.0458 506.3240 198.5890 24.3121 5.1702 40.0324 97.1726 57.7181 17 17 9 8 8 8 7 7 6 6 6 6 6 6 6 1 1 1 1 1 0.00 0.00 -0.13 0.00 0.00 0.10 0.00 0.00 0.05 0.00 0.00 -0.13 0.00 0.01 -0.38 0.00 -0.01 0.72 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 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