Gaussian 09 GINC-KIMIK2132 CBGUSER 000035574 EM64L-G09RevD.01 5-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 248.45339999999993 0 1 AuxInfo=1/0/N:14,13,11,10,8,9,12,1,2,3,6,7,5,4/E:(8,9,10)/CRV:4.3,5.3,6.3,11.2,12.2,13.2/rA:22ClClClON2N2N2C3C3C3CCCCHHHHHHHH/rB:;;;;;;s5s6;s4s5s7;s6s7;s4;s1s2s3s8;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18209.inp" -scrdir="/scratch/" chk=000035574.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 000035574 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 3 4 4 5 5 6 6 7 7 8 10 11 11 11 13 13 13 14 14 14 12 12 12 9 11 8 9 8 10 9 10 12 13 14 15 16 17 18 19 20 21 22 1.8107 1.8086 1.8098 1.3753 1.4205 1.3428 1.3427 1.3428 1.3429 1.3428 1.3428 1.4908 1.4909 1.5138 1.0966 1.0968 1.0945 1.0945 1.094 1.0936 1.095 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 4 4 5 6 6 7 4 4 4 14 14 15 1 1 1 2 2 3 10 10 10 17 17 18 11 11 11 20 20 21 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 9 10 10 6 12 12 5 7 7 7 13 13 14 15 16 15 16 16 2 3 8 3 8 8 17 18 19 18 19 19 20 21 22 21 22 22 116.5613 113.3759 113.3703 113.3647 126.6244 116.682 116.6936 116.7126 116.6529 126.6346 126.6302 116.6972 116.6726 109.0106 110.1918 110.2664 108.9913 108.8783 109.4729 105.5647 107.8742 110.8293 105.7856 115.7364 110.6112 110.7236 110.8891 109.7198 108.0463 108.7319 108.6673 110.9673 110.6256 110.628 108.8082 108.8161 106.8797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 9 9 9 9 9 8 8 10 10 8 8 10 10 9 9 5 5 5 6 6 6 6 6 6 7 7 7 4 4 4 15 15 15 16 16 16 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 11 11 11 8 8 9 9 8 8 10 10 9 9 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 5 7 14 15 16 6 12 4 7 5 12 7 13 4 5 6 13 1 2 3 1 2 3 17 18 19 17 18 19 20 21 22 20 21 22 20 21 22 -0.0272 -179.9999 179.3943 -61.0385 59.9205 0.0157 179.9879 -179.9863 -0.0167 -0.0096 -179.9817 0.0029 179.9805 179.9809 0.0113 -0.0037 -179.9812 -119.9695 0.1696 120.431 60.0055 -179.8554 -59.594 -146.8121 -26.8842 93.1641 33.1677 153.0956 -86.8561 179.9991 -59.1273 59.1141 59.69 -179.4365 -61.195 -59.6689 61.2047 179.4461 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 30696 LenC2= 5505 LenP2D= 17340. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.42D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00583 0.00765 0.00887 0.01413 0.01610 0.01734 0.02020 0.02447 0.02448 0.02449 0.03701 0.04843 0.05594 0.05634 0.05849 0.07118 0.07593 0.10594 0.11017 0.11947 0.13521 0.15637 0.15968 0.16000 0.16017 0.16095 0.16168 0.19053 0.22031 0.23871 0.24999 0.25000 0.25000 0.25000 0.25078 0.25140 0.25319 0.25446 0.25540 0.27094 0.28312 0.30840 0.32368 0.33426 0.34038 0.34051 0.34240 0.34255 0.34294 0.34326 0.34439 0.34652 0.35021 0.48150 0.51777 0.53711 0.56540 0.56713 0.58092 0.58683 RFO step: Lambda=-9.76515887D-07. 1 2 3 0.00171923 0.00000327 0.00000000 0.00000144 0.00000085 0.00000085 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 3.52425 3.48793 3.52401 2.57032 2.84367 2.56134 2.59722 2.56770 2.60419 2.58070 2.58337 2.90254 2.83564 2.87777 2.08654 2.08647 2.08022 2.07947 2.09190 2.08836 2.08410 2.08410 2.05399 1.99219 2.00984 2.00971 2.19968 2.06352 2.01999 2.07662 2.01723 2.18931 2.16563 2.05818 2.05927 1.84883 1.88705 1.88731 1.97289 1.97303 1.89091 1.89669 1.90195 1.89968 1.89657 1.96760 1.90048 1.92684 1.92720 1.91317 1.93805 1.87647 1.88074 1.91018 1.93756 1.93754 1.89206 1.89205 1.89330 -0.00062 -3.13683 3.13901 -1.02464 1.01917 0.00422 -3.14025 -3.14049 -0.00486 -0.00274 -3.14152 0.00157 -3.12461 3.13976 0.00395 -0.00215 3.12403 -2.09533 0.01041 2.11655 1.04369 -3.13376 -1.02762 -2.60869 -0.45885 1.61056 0.54735 2.69720 -1.51659 3.14112 -1.05418 1.05328 1.07781 -3.11749 -1.01003 -1.07837 1.00951 3.11697 0.00002 0.00006 -0.00003 0.00025 -0.00004 0.00018 -0.00026 0.00004 -0.00013 -0.00010 -0.00001 -0.00005 0.00003 0.00009 0.00000 0.00000 0.00002 0.00004 -0.00002 0.00002 0.00005 0.00005 0.00003 0.00004 0.00001 0.00007 -0.00009 0.00007 0.00002 0.00003 -0.00003 0.00000 -0.00002 -0.00002 0.00005 0.00003 0.00003 0.00001 -0.00006 -0.00005 0.00003 0.00002 0.00002 -0.00005 0.00000 -0.00002 0.00002 -0.00004 -0.00001 0.00003 -0.00002 0.00004 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00003 0.00009 -0.00012 0.00000 -0.00003 0.00004 -0.00002 -0.00005 -0.00015 0.00009 -0.00002 0.00002 -0.00001 0.00006 0.00012 -0.00011 0.00006 0.00000 0.00004 0.00002 0.00003 0.00001 -0.00001 0.00000 -0.00002 -0.00008 -0.00006 0.00004 -0.00002 0.00000 0.00001 0.00002 0.00000 -0.00002 -0.00001 -0.00003 0.00002 0.00003 0.00000 -0.00008 0.00010 -0.00006 -0.00010 -0.00028 -0.00007 0.00009 0.00010 0.00012 0.00001 -0.00007 0.00008 0.00015 -0.00004 0.00001 0.00001 -0.00002 -0.00005 0.00001 -0.00008 -0.00002 -0.00002 -0.00027 0.00005 0.00032 -0.00008 -0.00030 0.00017 0.00013 -0.00011 -0.00006 0.00017 -0.00016 0.00018 -0.00005 -0.00012 -0.00001 -0.00007 0.00004 0.00004 0.00009 0.00002 -0.00012 -0.00013 0.00002 0.00038 -0.00018 0.00011 0.00000 0.00012 -0.00007 -0.00012 -0.00005 -0.00010 0.00007 0.00007 -0.00001 -0.00001 -0.00003 0.00089 -0.00114 -0.00009 -0.00012 -0.00004 -0.00021 -0.00026 -0.00149 0.00076 0.00008 0.00014 -0.00048 0.00107 0.00107 -0.00111 0.00095 -0.00060 -0.00030 -0.00012 0.00003 -0.00035 -0.00017 -0.00002 -0.00046 -0.00047 -0.00046 0.00099 0.00099 0.00100 0.00004 0.00001 0.00006 0.00010 0.00007 0.00013 -0.00011 -0.00014 -0.00008 -0.00002 -0.00015 -0.00022 0.00071 0.00067 0.00038 -0.00061 -0.00002 -0.00053 -0.00030 -0.00018 -0.00055 -0.00007 0.00023 -0.00012 -0.00011 0.00008 0.00020 -0.00015 0.00008 0.00016 0.00016 0.00027 0.00025 -0.00025 0.00035 -0.00008 -0.00009 0.00016 0.00034 0.00007 -0.00040 0.00013 -0.00038 0.00026 0.00020 0.00026 0.00017 -0.00050 -0.00056 0.00048 0.00004 0.00047 -0.00013 0.00002 -0.00065 0.00028 -0.00032 -0.00004 0.00008 -0.00068 0.00078 0.00023 0.00036 0.00005 0.00010 0.00002 0.00002 -0.00056 0.00104 -0.00152 0.00051 0.00018 0.00097 0.00013 -0.00133 -0.00175 0.00108 -0.00082 0.00060 0.00042 0.00032 0.00132 -0.00143 0.00061 0.00070 0.00274 0.00228 0.00209 0.00144 0.00098 0.00078 -0.00224 -0.00336 -0.00305 -0.00233 -0.00345 -0.00314 0.00013 0.00041 -0.00020 -0.00004 0.00024 -0.00037 0.00015 0.00043 -0.00017 -0.00009 -0.00004 -0.00028 0.00061 0.00039 0.00031 -0.00052 0.00007 -0.00041 -0.00029 -0.00026 -0.00047 0.00009 0.00019 -0.00011 -0.00009 0.00005 0.00015 -0.00014 0.00000 0.00014 0.00014 0.00001 0.00029 0.00008 0.00027 -0.00038 0.00008 0.00029 0.00023 0.00001 -0.00023 -0.00003 -0.00020 0.00021 0.00008 0.00025 0.00009 -0.00045 -0.00051 0.00058 0.00005 0.00035 -0.00026 0.00005 -0.00027 0.00010 -0.00021 -0.00004 0.00020 -0.00074 0.00065 0.00018 0.00026 0.00012 0.00017 0.00001 0.00002 -0.00059 0.00193 -0.00266 0.00042 0.00006 0.00093 -0.00008 -0.00159 -0.00324 0.00184 -0.00073 0.00074 -0.00006 0.00139 0.00239 -0.00253 0.00156 0.00010 0.00244 0.00216 0.00212 0.00109 0.00081 0.00076 -0.00271 -0.00382 -0.00350 -0.00134 -0.00246 -0.00214 0.00016 0.00042 -0.00013 0.00006 0.00031 -0.00024 0.00004 0.00030 -0.00025 3.52416 3.48789 3.52373 2.57094 2.84406 2.56165 2.59669 2.56777 2.60378 2.58040 2.58311 2.90206 2.83573 2.87796 2.08643 2.08637 2.08027 2.07962 2.09176 2.08836 2.08424 2.08424 2.05400 1.99248 2.00991 2.00998 2.19930 2.06360 2.02028 2.07686 2.01725 2.18908 2.16561 2.05798 2.05948 1.84890 1.88730 1.88740 1.97244 1.97252 1.89149 1.89675 1.90229 1.89942 1.89661 1.96733 1.90058 1.92663 1.92716 1.91337 1.93731 1.87712 1.88092 1.91045 1.93768 1.93770 1.89207 1.89206 1.89272 0.00131 -3.13949 3.13942 -1.02458 1.02010 0.00413 3.14135 3.13945 -0.00302 -0.00347 -3.14078 0.00151 -3.12322 -3.14103 0.00141 -0.00059 3.12413 -2.09289 0.01257 2.11866 1.04478 -3.13295 -1.02686 -2.61139 -0.46267 1.60705 0.54601 2.69474 -1.51873 3.14128 -1.05377 1.05314 1.07787 -3.11718 -1.01027 -1.07833 1.00981 3.11672 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000256 0.000062 0.007799 0.001719 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.830034e-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 1 2 3 4 4 5 5 6 6 7 7 8 10 11 11 11 13 13 13 14 14 14 12 12 12 9 11 8 9 8 10 9 10 12 13 14 15 16 17 18 19 20 21 22 1.865 1.8457 1.8648 1.3602 1.5048 1.3554 1.3744 1.3588 1.3781 1.3656 1.3671 1.536 1.5006 1.5229 1.1041 1.1041 1.1008 1.1004 1.107 1.1051 1.1029 1.1029 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 5 5 6 4 4 5 6 6 7 4 4 4 14 14 15 1 1 1 2 2 3 10 10 10 17 17 18 11 11 11 20 20 21 4 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 11 9 10 10 6 12 12 5 7 7 7 13 13 14 15 16 15 16 16 2 3 8 3 8 8 17 18 19 18 19 19 20 21 22 21 22 22 117.6851 114.1438 115.1551 115.1479 126.0325 118.2307 115.7366 118.9817 115.579 125.4385 124.0816 117.9253 117.9875 105.9299 108.1201 108.1346 113.0384 113.0461 108.3411 108.6724 108.9736 108.8438 108.6653 112.7351 108.8895 110.3998 110.4206 109.6165 111.0421 107.5137 107.7583 109.4455 111.014 111.0126 108.4072 108.4062 108.4783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 11 11 9 9 9 9 9 8 8 10 10 8 8 10 10 9 9 5 5 5 6 6 6 6 6 6 7 7 7 4 4 4 15 15 15 16 16 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 9 9 11 11 11 8 8 9 9 8 8 10 10 9 9 10 10 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 14 14 5 7 14 15 16 6 12 4 7 5 12 7 13 4 5 6 13 1 2 3 1 2 3 17 18 19 17 18 19 20 21 22 20 21 22 20 21 -0.0356 -179.7272 179.8518 -58.7077 58.3943 0.2415 180.0772 180.063 -0.2784 -0.1568 -179.996 0.0902 -179.0271 -180.105 0.2261 -0.123 178.9937 -120.0535 0.5965 121.2691 59.799 -179.551 -58.8784 -149.4668 -26.2899 92.278 31.3611 154.538 -86.894 179.973 -60.4001 60.3483 61.7541 -178.619 -57.8706 -61.7861 57.8408 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74387 1.22397 0.97484 1.01088 1.09455 0.90691 1.79522 1.80374 1.78828 0.22785 0.22693 0.22856 0.82848 0.93972 0.73889 0.78022 0.93195 0.60129 0.74387 1.22397 0.97496 1.01036 1.09675 0.89697 1.80188 1.78193 1.80344 0.22703 0.22924 0.22704 0.91648 0.65635 0.93494 0.87530 0.50294 0.93447 0.74387 1.22397 0.97484 1.01087 1.09464 0.90681 1.79511 1.80370 1.78843 0.22785 0.22692 0.22854 0.82717 0.93938 0.74081 0.77786 0.93079 0.60400 1.13230 0.85935 0.95155 0.86594 1.08461 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1.8401 -105.6971 -98.2247 -100.0994 10.4516 0.0363 0.1200 -4.3567 3.1157 1.2410 10.4516 0.0363 0.1200 161.5245 -117.7775 -0.8977 44.1623 -6.8843 0.7054 43.1552 -35.0724 -0.3503 -0.3331 -3284.0621 -1813.1566 -421.8106 226.0198 -1.8644 210.0234 0.3152 0.5576 3.3057 -881.9747 -599.6540 -390.5054 -2.7080 1.7772 49.0312 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.45339999999993 AuxInfo=1/0/N:14,13,11,10,8,9,12,1,2,3,6,7,5,4/E:(8,9,10)/CRV:4.3,5.3,6.3,11.2,12.2,13.2/rA:22ClClClON2N2N2C3C3C3CCCCHHHHHHHH/rB:;;;;;;s5s6;s4s5s7;s6s7;s4;s1s2s3s8;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.014776 0.000000 3.035972 3.014539 0.000000 6.000535 5.031894 6.013076 0.000000 3.791800 2.934780 3.802553 2.355952 0.000000 3.143841 4.077345 3.135302 4.081107 2.418690 0.000000 5.159262 5.278301 5.161164 2.306290 2.435266 2.424736 0.000000 2.772653 2.820844 2.773325 3.547607 1.355402 1.358766 2.723465 0.000000 4.846174 4.304212 4.853278 1.360156 1.374388 2.721292 1.365645 2.291282 0.000000 4.392323 5.125147 4.386782 3.534583 2.746025 1.378077 1.367062 2.310242 2.306635 0.000000 6.266024 4.650728 6.285636 1.504805 2.728350 4.982331 3.686809 4.083142 2.452829 4.759300 0.000000 1.864954 1.845734 1.864826 4.837903 2.483101 2.453143 4.259096 1.535956 3.713476 3.707020 5.023285 0.000000 5.323895 6.499077 5.300661 4.765074 4.246466 2.467312 2.458830 3.687591 3.686525 1.500557 6.113839 4.919663 0.000000 7.750477 6.091147 7.772788 2.416903 4.219990 6.365650 4.713710 5.567108 3.694467 5.946429 1.522852 6.546124 7.169305 0.000000 6.178244 4.176695 5.742411 2.125343 2.654894 4.953310 3.996094 3.941268 2.718467 4.912866 1.104147 4.702871 6.312172 2.203244 0.000000 5.712971 4.179611 6.189726 2.125503 2.650221 4.947366 3.992280 3.936179 2.716509 4.907791 1.104110 4.697532 6.313049 2.203310 1.790373 0.000000 6.080462 7.231396 6.318394 4.796889 4.751429 3.333226 2.602759 4.423552 3.938013 2.148253 6.236189 5.756241 1.100805 7.117834 6.597896 6.455195 0.000000 4.969222 6.624649 5.205732 5.610102 4.743850 2.587429 3.339106 3.922739 4.431132 2.148216 6.876119 4.905078 1.100411 8.021460 7.056078 6.942084 1.814537 0.000000 5.984960 6.930831 5.403927 5.168512 4.726129 3.001500 2.954153 4.180836 4.153041 2.142992 6.517024 5.361021 1.106984 7.528128 6.584520 6.863821 1.780619 1.783083 0.000000 8.200292 6.247036 8.225665 3.391596 4.849403 7.141117 5.695768 6.201901 4.568145 6.865018 2.158907 6.989192 8.153517 1.105114 2.551828 2.552125 8.155375 8.965664 8.517179 0.000000 8.021735 6.686330 8.374449 2.667815 4.648856 6.632951 4.812471 5.951671 3.961156 6.089209 2.177127 7.017209 7.212903 1.102856 3.115829 2.550249 7.009415 8.052893 7.671710 1.790886 0.000000 8.359258 6.684536 8.049433 2.667357 4.651347 6.637094 4.815229 5.954835 3.962191 6.092923 2.177113 7.020670 7.211707 1.102859 2.550314 3.115848 7.140549 8.150935 7.422501 1.790878 1.789857 0.000000 0.5925882 0.3321270 0.2474273 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= 174 174 174 174 174 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6328 NPrTT= 30696 LenC2= 5477 LenP2D= 17198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.73D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1889.98659755647 -1889.97512389668 0.011473659794 -1890.18505300691 -0.209929110234 -1890.19103711703 -0.005984110117 -1890.25105367330 -0.060016556278 -1890.25428598468 -0.003232311381 -1890.25448892213 -0.000202937445 -1890.25453885230 -0.000049930172 -1890.25455159262 -0.000012740316 -1890.25454999936 0.000001593263 -1890.25455233954 -0.000002340186 -1890.25455229445 0.000000045095 -1890.25455238543 -0.000000090985 -1890.25455238817 -0.000000002735 -1890.25455238839 -0.000000000220 -1890.25455238840 -0.000000000015 -1890.25455238841 -0.000000000012 -1890.25455239 17 1.885152844732e+03 -6.975210584913e+03 1.947031186239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773289. IVT= 118314 IEndB= 118314 NGot= 4160749568 MDV= 4027941060 LenX= 4027941060 LenY= 4027908219 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.19740688e-01 -7.62272907e-02 -1.64090228e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 17 17 17 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.012734553 -0.009697614 0.023380143 0.017504373 0.018600539 -0.000375756 -0.013050114 -0.009423456 -0.023384488 -0.010684720 -0.040282346 0.000120058 -0.008270513 0.011636973 0.000568238 -0.015738810 0.011207703 -0.000292953 0.015779277 -0.002454772 -0.000282358 0.000174485 0.012293115 -0.000490705 0.036556005 0.007025409 -0.000808738 -0.005225076 -0.041802438 0.002673402 0.013183387 0.038894035 0.000301725 -0.013361462 0.014653237 0.000134291 -0.001765536 -0.005021536 0.007240017 0.005980020 -0.010554343 -0.000044028 -0.006994873 0.003064809 -0.002310059 -0.007074590 0.002940462 0.001983118 0.005582726 -0.002344213 -0.000758153 -0.005531789 0.001061088 -0.001113329 -0.000360370 -0.004058967 -0.006551454 -0.000126588 0.006332416 -0.000032996 0.002988837 -0.001013511 0.005733167 0.003169883 -0.001056589 -0.005689143 0.041802438 0.012816146 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1890.27058030512 -1890.27060423949 -0.000023934373 -1890.27060027765 0.000003961838 -1890.27060525399 -0.000004976337 -1890.27060536167 -0.000000107683 -1890.27060538481 -0.000000023136 -1890.27060538622 -0.000000001409 -1890.27060538641 -0.000000000190 -1890.27060538644 -0.000000000038 -1890.27060539 9 1.884192081418e+03 -6.924015810501e+03 1.922236235556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=135773289. IVT= 118314 IEndB= 118314 NGot= 4160749568 MDV= 4027941060 LenX= 4027941060 LenY= 4027908219 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= 16290 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.727204 -100.725914 -100.725870 -18.828839 -14.044973 -14.035339 -14.035049 -10.088825 -10.057165 -10.029655 -10.014417 -9.972254 -9.909617 -9.904804 -9.205944 -9.204494 -9.204447 -7.032856 -7.031346 -7.031306 -7.017610 -7.017109 -7.016248 -7.016206 -7.015803 -7.015749 -1.027412 -0.965626 -0.879872 -0.856454 -0.841667 -0.767260 -0.766122 -0.722828 -0.701839 -0.666969 -0.615586 -0.574154 -0.563274 -0.536978 -0.502437 -0.465069 -0.458080 -0.442676 -0.424095 -0.422233 -0.397617 -0.388632 -0.374726 -0.365992 -0.358586 -0.355027 -0.337860 -0.327547 -0.320082 -0.306634 -0.304886 -0.304333 -0.293971 -0.282824 -0.279999 -0.267836 -0.259828 -0.239655 -0.237893 -0.121672 -0.093041 -0.092805 -0.048407 -0.027571 0.032864 0.044181 0.075975 0.093999 0.098741 0.118761 0.127022 0.135798 0.153113 0.153398 0.158784 0.168998 0.176438 0.179016 0.187815 0.195731 0.207622 0.211446 0.248826 0.251826 0.260829 0.265685 0.269099 0.278360 0.280925 0.289693 0.300949 0.311732 0.325588 0.332982 0.353432 0.359448 0.378601 0.394452 0.408064 0.418923 0.425940 0.438234 0.446742 0.468404 0.514050 0.522584 0.546278 0.556167 0.573417 0.576080 0.613658 0.615824 0.641982 0.649668 0.661215 0.679817 0.696443 0.718244 0.734658 0.742880 0.765239 0.772599 0.787454 0.795233 0.798131 0.827572 0.841186 0.864747 0.893921 0.907845 0.947411 0.956559 0.987571 1.018063 1.042019 1.062361 1.067993 1.077093 1.080187 1.104092 1.127757 1.199456 1.253530 1.263049 1.324731 1.412861 1.437031 1.714561 5.846681 5.850294 5.872482 5.882214 5.883846 5.894579 5.894800 5.896795 5.905964 8.603791 8.682919 8.734220 22.371905 22.401584 22.413369 22.485536 22.514790 22.610512 22.613303 31.445429 31.507683 31.518304 41.501526 217.482119 217.560365 217.619881 137.016873 137.016935 137.016935 29.115357 22.044312 22.044596 22.044546 15.960952 15.956048 15.955377 15.956752 15.959495 15.954658 15.956266 21.398271 21.398412 21.398423 20.477935 20.478258 20.478256 20.498006 20.498699 20.498080 20.498082 20.498697 20.498711 2.362688 1.984212 2.062019 2.196370 2.311449 3.133114 3.150439 1.610486 1.645204 2.042172 1.746224 1.798862 2.152746 1.677906 1.763824 1.280350 1.756585 1.527701 2.078780 1.428798 1.523808 1.136460 1.545889 1.128339 1.242864 1.490800 2.048859 1.261605 2.097344 2.008126 2.303562 1.828131 2.365651 2.430883 2.488364 2.626911 2.144595 2.098003 1.996986 2.084179 3.014734 2.010007 2.695730 2.495180 2.350609 2.369402 1.319062 1.217967 1.189641 2.163046 1.053001 1.916938 1.152271 1.003088 1.408988 1.314497 1.465012 1.136175 1.714354 2.056251 1.998780 1.221608 1.290905 1.235719 1.430536 1.683460 1.896731 1.945411 1.277523 1.899712 2.175030 1.633479 1.789608 2.026246 2.149644 1.750280 2.721229 1.424169 3.101586 1.833070 2.251027 2.212374 2.401627 3.512734 2.490718 3.853710 2.659211 2.694228 2.234287 2.844793 2.717879 2.810436 2.160188 2.690718 2.751393 2.663512 2.795627 2.769618 3.167542 2.536416 3.049179 2.939556 2.588477 2.703636 2.758337 2.480797 2.839198 2.962874 3.028868 3.024796 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-0.14536 0.35551 -0.74257 1.89534 -1.04369 0.16723 -0.23396 0.05953 -0.07675 0.11426 -0.11499 0.13522 0.09906 0.02325 0.03655 0.07813 -0.00235 -0.00146 0.00309 0.00208 -0.00484 -0.00518 -0.00272 -0.00058 0.00299 -0.01544 -0.00502 -0.00841 -0.01243 -0.00452 -0.00757 -0.08108 0.00347 -0.13718 0.01046 -0.00318 -0.00851 0.00200 0.00157 -0.00319 -0.00087 -0.00173 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74388 1.22396 0.97496 1.01108 1.09645 0.91155 1.79587 1.80325 1.78726 0.22797 0.22713 0.22884 0.83452 0.93162 0.72302 0.81088 0.93764 0.61944 0.74387 1.22396 0.97503 1.01055 1.09875 0.90265 1.80106 1.78238 1.80310 0.22722 0.22927 0.22712 0.90448 0.66060 0.92993 0.87825 0.53846 0.93583 0.74388 1.22396 0.97496 1.01106 1.09650 0.91145 1.79558 1.80313 1.78768 0.22800 0.22714 0.22880 0.83078 0.92999 0.72844 0.80547 0.93479 0.62750 1.13238 0.85927 0.95610 0.88015 1.07501 1.08796 1.25923 0.24641 0.24995 0.44474 1.15973 0.83027 0.88926 0.73272 0.92953 1.13288 0.87804 -0.06706 0.25761 0.30622 1.15979 0.83022 0.89410 0.74170 1.13408 0.93045 0.86029 0.26298 -0.10910 0.28128 1.15978 0.83024 0.89481 0.74225 1.04303 1.01901 0.86351 0.08861 0.07302 0.28318 1.17442 0.81416 0.78109 0.26122 0.88175 0.88852 0.76932 -0.03167 -0.03218 0.21578 1.17439 0.81422 0.79001 0.24823 0.83190 0.89896 0.79021 0.06397 0.17435 0.17927 1.17456 0.81409 0.79274 0.32612 0.85077 0.94007 0.71179 0.15836 -0.01933 0.19995 1.17446 0.81417 0.75386 0.60760 0.92047 0.66372 0.98393 0.05570 0.05644 0.20096 1.17482 0.81361 0.69808 1.15469 0.82668 0.80892 0.75452 0.18235 0.17697 0.16654 1.17416 0.81430 0.72748 0.71269 0.95457 0.85947 0.93427 0.20926 0.14077 0.21200 1.17421 0.81435 0.72548 0.68891 0.85403 0.93010 0.94021 0.11002 0.20484 0.23089 0.51261 0.25120 0.51259 0.25092 0.50492 0.24330 0.50514 0.24249 0.50168 0.24879 0.50644 0.27859 0.50808 0.25650 0.50808 0.25654 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl O N N N C C C C C C C H H H H H H H H 0.110690 0.127474 0.110890 -0.191204 -0.049207 0.014199 0.002568 0.277570 0.034501 0.050873 -0.231300 -0.757190 -0.738963 -0.673041 0.236192 0.236492 0.251780 0.252370 0.249530 0.214970 0.235425 0.235382 0.00000 9.74235580e-01 1.09693501e-02 -3.27486262e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4763 0.0279 -0.0832 2.4778 -104.1335 -97.0179 -100.4982 11.7386 0.0199 0.3083 -3.5837 3.5320 0.0517 11.7386 0.0199 0.3083 188.1089 -119.9053 -1.1350 50.5169 -4.4674 0.4866 47.7189 -34.7763 -1.1438 -0.4120 -3435.0930 -1815.1338 -445.0619 247.5722 -4.1267 214.7836 4.8518 -1.9445 6.3926 -912.0428 -633.4071 -399.5911 -1.3205 1.3108 51.4015 0 -1890.2706054 9.495E-9 1.288E-4 -2.6643613,2.6259234,0.0384379,8.7273399,0.0148288,0.2291937 C01 [X(C7H8Cl3N3O1)] 0.9742356 0.0109694 -0.0327486 @ 0.000005630 -0.000013415 0.000033801 0.000025595 0.000050858 -0.000008215 0.000012565 0.000002909 0.000028796 0.000251917 0.000082888 -0.000121722 0.000349816 -0.000217471 -0.000099411 0.000131435 -0.000141042 -0.000071479 -0.000010732 0.000146462 -0.000209697 -0.000247339 0.000112877 -0.000115763 -0.000411581 0.000062952 0.000485978 -0.000047330 0.000054757 0.000229589 -0.000188083 -0.000137351 -0.000034040 -0.000025553 -0.000096267 -0.000029650 0.000022874 -0.000040531 -0.000232425 0.000010836 0.000121580 -0.000008381 0.000048797 0.000036050 -0.000006480 0.000046996 0.000019922 0.000015387 0.000011063 0.000013350 0.000050896 -0.000012508 -0.000012542 0.000072069 -0.000045843 0.000016175 0.000019485 0.000005624 0.000024355 0.000001103 0.000031773 -0.000044084 0.000020444 0.000034048 -0.000042431 -0.000020287 248.45339999999993 AuxInfo=1/0/N:14,13,11,10,8,9,12,1,2,3,6,7,5,4/E:(8,9,10)/CRV:4.3,5.3,6.3,11.2,12.2,13.2/rA:22ClClClON2N2N2C3C3C3CCCCHHHHHHHH/rB:;;;;;;s5s6;s4s5s7;s6s7;s4;s1s2s3s8;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000035574 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H8Cl3N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 248.45339999999993 0 1 AuxInfo=1/0/N:14,13,11,10,8,9,12,1,2,3,6,7,5,4/E:(8,9,10)/CRV:4.3,5.3,6.3,11.2,12.2,13.2/rA:22ClClClON2N2N2C3C3C3CCCCHHHHHHHH/rB:;;;;;;s5s6;s4s5s7;s6s7;s4;s1s2s3s8;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4338.inp" -scrdir="/scratch/" chk=000035574-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 000035574 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 35 35 35 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 3 3 3 0 2 2 2 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000476 0.000130 0.166600 0.036615 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.630428e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1227.3168920921 180 404 180 65 65 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.45339999999993 AuxInfo=1/0/N:14,13,11,10,8,9,12,1,2,3,6,7,5,4/E:(8,9,10)/CRV:4.3,5.3,6.3,11.2,12.2,13.2/rA:22ClClClON2N2N2C3C3C3CCCCHHHHHHHH/rB:;;;;;;s5s6;s4s5s7;s6s7;s4;s1s2s3s8;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.014777 0.000000 3.035972 3.014538 0.000000 6.000536 5.031895 6.013076 0.000000 3.791800 2.934780 3.802553 2.355952 0.000000 3.143841 4.077345 3.135303 4.081106 2.418690 0.000000 5.159261 5.278301 5.161164 2.306290 2.435266 2.424736 0.000000 2.772654 2.820844 2.773324 3.547607 1.355401 1.358766 2.723464 0.000000 4.846175 4.304213 4.853278 1.360155 1.374388 2.721293 1.365645 2.291282 0.000000 4.392323 5.125148 4.386781 3.534583 2.746024 1.378076 1.367062 2.310241 2.306636 0.000000 6.266024 4.650728 6.285636 1.504805 2.728350 4.982331 3.686809 4.083142 2.452828 4.759300 0.000000 1.864953 1.845734 1.864826 4.837903 2.483100 2.453143 4.259095 1.535956 3.713476 3.707019 5.023284 0.000000 5.323894 6.499078 5.300661 4.765074 4.246466 2.467312 2.458829 3.687590 3.686526 1.500557 6.113839 4.919663 0.000000 7.750477 6.091147 7.772787 2.416903 4.219990 6.365650 4.713710 5.567107 3.694466 5.946429 1.522852 6.546123 7.169305 0.000000 6.178244 4.176695 5.742411 2.125343 2.654895 4.953310 3.996094 3.941268 2.718466 4.912866 1.104147 4.702871 6.312172 2.203244 0.000000 5.712972 4.179612 6.189726 2.125503 2.650221 4.947366 3.992280 3.936179 2.716509 4.907791 1.104110 4.697532 6.313049 2.203310 1.790374 0.000000 6.080461 7.231396 6.318394 4.796888 4.751429 3.333226 2.602759 4.423552 3.938013 2.148253 6.236189 5.756241 1.100805 7.117834 6.597896 6.455194 0.000000 4.969221 6.624649 5.205732 5.610101 4.743850 2.587428 3.339105 3.922738 4.431132 2.148215 6.876118 4.905077 1.100410 8.021459 7.056077 6.942083 1.814537 0.000000 5.984960 6.930831 5.403927 5.168511 4.726129 3.001500 2.954152 4.180836 4.153041 2.142992 6.517024 5.361021 1.106984 7.528127 6.584519 6.863820 1.780620 1.783084 0.000000 8.200292 6.247036 8.225664 3.391596 4.849403 7.141117 5.695768 6.201901 4.568144 6.865018 2.158907 6.989191 8.153517 1.105113 2.551828 2.552125 8.155374 8.965663 8.517179 0.000000 8.021735 6.686331 8.374449 2.667815 4.648856 6.632951 4.812472 5.951671 3.961156 6.089209 2.177127 7.017208 7.212904 1.102856 3.115829 2.550248 7.009415 8.052893 7.671710 1.790885 0.000000 8.359258 6.684537 8.049433 2.667357 4.651347 6.637093 4.815229 5.954836 3.962190 6.092923 2.177113 7.020670 7.211707 1.102860 2.550315 3.115848 7.140549 8.150935 7.422501 1.790878 1.789857 0.000000 C7H8Cl3N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 248.45339999999993 AuxInfo=1/0/N:14,13,11,10,8,9,12,1,2,3,6,7,5,4/E:(8,9,10)/CRV:4.3,5.3,6.3,11.2,12.2,13.2/rA:22ClClClON2N2N2C3C3C3CCCCHHHHHHHH/rB:;;;;;;s5s6;s4s5s7;s6s7;s4;s1s2s3s8;s10;s11;s11;s11;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.5925882 0.3321270 0.2474273 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= 6328 NPrTT= 30696 LenC2= 5477 LenP2D= 17198. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 180 RedAO= T EigKep= 2.73D-03 NBF= 180 NBsUse= 180 1.00D-06 EigRej= -1.00D+00 NBFU= 180 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= 174 174 174 174 174 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1890.00742947496 -1889.61193476087 0.395494714089 -1890.02318237246 -0.411247611587 -1890.23277253286 -0.209590160397 -1890.25211725633 -0.019344723479 -1890.26965870885 -0.017541452519 -1890.27002154525 -0.000362836393 -1890.27038105531 -0.000359510067 -1890.27040714646 -0.000026091143 -1890.27040816087 -0.000001014411 -1890.27065689926 -0.000248738392 -1890.27065675028 0.000000148979 -1890.27065694858 -0.000000198295 -1890.27065733449 -0.000000385915 -1890.27065735863 -0.000000024141 -1890.27065735966 -0.000000001026 -1890.27065735989 -0.000000000232 -1890.27065735985 0.000000000035 -1890.27065736 18 1.884192009679e+03 -6.924015543011e+03 1.922235983880e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=135773581. IVT= 118606 IEndB= 118606 NGot= 4160749568 MDV= 4027940768 LenX= 4027940768 LenY= 4027907927 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749164 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=135661788. 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= 16290 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.08D-14 1.45D-09 XBig12= 2.59D+02 9.12D+00. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.08D-14 1.45D-09 XBig12= 1.51D+02 2.69D+00. 66 vectors produced by pass 2 Test12= 1.08D-14 1.45D-09 XBig12= 7.58D-01 1.59D-01. 66 vectors produced by pass 3 Test12= 1.08D-14 1.45D-09 XBig12= 1.03D-03 4.27D-03. 54 vectors produced by pass 4 Test12= 1.08D-14 1.45D-09 XBig12= 5.01D-07 8.41D-05. 14 vectors produced by pass 5 Test12= 1.08D-14 1.45D-09 XBig12= 1.02D-10 9.61D-07. 3 vectors produced by pass 6 Test12= 1.08D-14 1.45D-09 XBig12= 2.02D-14 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 335 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 132.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.257 15.110 148.363 -0.052 -0.751 93.509 272.250 35.915 268.581 -0.057 -1.248 171.573 (Enter /mnt/data/applications/G09/g09/l716.exe) PT669.600S Fri May 5 13:06:27 2017 -100.72725 -100.72592 -100.72587 -18.82884 -14.04496 -14.03533 -14.03504 -10.08883 -10.05715 -10.02964 -10.01440 -9.97225 -9.90961 -9.90481 -9.20598 -9.20450 -9.20445 -7.03289 -7.03135 -7.03131 -7.01765 -7.01715 -7.01625 -7.01621 -7.01580 -7.01575 -1.02741 -0.96562 -0.87987 -0.85645 -0.84167 -0.76727 -0.76613 -0.72283 -0.70183 -0.66697 -0.61558 -0.57415 -0.56327 -0.53697 -0.50243 -0.46506 -0.45809 -0.44268 -0.42410 -0.42223 -0.39761 -0.38863 -0.37472 -0.36599 -0.35859 -0.35502 -0.33785 -0.32754 -0.32008 -0.30664 -0.30489 -0.30433 -0.29398 -0.28286 -0.28000 -0.26784 -0.25982 -0.23964 -0.23789 -0.12167 -0.09305 -0.09280 -0.04841 -0.02757 0.03287 0.04422 0.07598 0.09401 0.09876 0.11876 0.12711 0.13581 0.15312 0.15340 0.15881 0.16906 0.17653 0.17902 0.18783 0.19576 0.20768 0.21161 0.24883 0.25183 0.26084 0.26570 0.26912 0.27837 0.28100 0.28971 0.30096 0.31177 0.32559 0.33298 0.35349 0.35945 0.37860 0.39444 0.40806 0.41894 0.42594 0.43826 0.44672 0.46851 0.51404 0.52259 0.54626 0.55618 0.57341 0.57607 0.61364 0.61581 0.64197 0.64970 0.66121 0.67982 0.69641 0.71822 0.73468 0.74291 0.76526 0.77262 0.78745 0.79524 0.79813 0.82753 0.84119 0.86475 0.89393 0.90786 0.94741 0.95656 0.98762 1.01806 1.04202 1.06236 1.06800 1.07715 1.08020 1.10410 1.12776 1.19948 1.25354 1.26309 1.32486 1.41287 1.43704 1.71456 5.84662 5.85026 5.87248 5.88215 5.88378 5.89452 5.89478 5.89676 5.90598 8.60378 8.68291 8.73421 22.37192 22.40160 22.41339 22.48554 22.51479 22.61051 22.61331 31.44544 31.50770 31.51832 41.50153 217.48211 217.56036 217.61985 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Cl Cl Cl O N N N C C C C C C C H H H H H H H H 0.110715 0.127367 0.110916 -0.191202 -0.049373 0.013973 0.002439 0.277953 0.034457 0.050964 -0.231179 -0.757117 -0.738944 -0.673053 0.236184 0.236485 0.251772 0.252359 0.249509 0.214967 0.235426 0.235382 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 Cl Cl Cl O N N N C C C C C C C 0.110715 0.127367 0.110916 -0.191202 -0.049373 0.013973 0.002439 0.277953 0.034457 0.050964 0.241489 -0.757117 0.014696 0.012722 0.00000 -9.63332190e-01 -1.44047724e-01 -3.42560604e-02 1.54257203e+02 1.51099673e+01 1.48362780e+02 -5.20166180e-02 -7.51099773e-01 9.35086623e+01 -27.2995 -14.4635 -5.9755 -0.0006 0.0020 0.0027 2.5470 8.1003 49.9057 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -27.2057 -11.7511 49.8912 82.2371 87.0794 97.2926 146.9552 173.9442 199.0785 209.5156 218.6929 221.7183 248.8389 283.6343 292.5117 329.5132 362.2283 380.9606 503.8177 555.6192 594.8127 630.7336 650.1124 724.6763 751.6041 753.2458 800.7223 824.2415 828.0126 902.5789 964.4920 984.8722 1017.5163 1051.3459 1073.6584 1112.7915 1133.1112 1191.7075 1254.4690 1287.3360 1314.6592 1351.0387 1392.1283 1401.9846 1418.8033 1429.5123 1450.7414 1461.7244 1466.1535 1468.7818 1483.4085 1494.9977 2997.5960 3000.4086 3019.6407 3081.6623 3089.9655 3097.1881 3115.3536 3140.4311 1.0138 11.0940 2.4402 7.6048 5.2401 2.5125 7.2497 7.4991 2.5231 7.3504 19.7586 9.4248 1.5860 6.1988 19.5133 3.4717 6.6306 17.8176 4.8723 6.1584 4.9505 8.3274 7.2677 8.6006 9.7122 10.6789 1.1044 9.4707 4.4876 13.6304 2.7227 4.4017 2.7115 1.6771 3.1410 2.3094 1.4554 8.5384 1.1312 5.3467 4.0522 1.9793 1.3452 1.2805 3.8788 2.2586 1.3264 1.0394 1.3386 1.1781 1.2551 2.8830 1.0420 1.0361 1.0582 1.1067 1.0897 1.0983 1.1033 1.1025 0.0004 0.0009 0.0036 0.0303 0.0234 0.0140 0.0922 0.1337 0.0589 0.1901 0.5568 0.2730 0.0579 0.2938 0.9837 0.2221 0.5126 1.5236 0.7287 1.1201 1.0319 1.9519 1.8098 2.6611 3.2326 3.5698 0.4172 3.7909 1.8128 6.5423 1.4923 2.5156 1.6540 1.0922 2.1333 1.6849 1.1010 7.1444 1.0489 5.2206 4.1264 2.1286 1.5360 1.4829 4.6004 2.7194 1.6447 1.3085 1.6954 1.4975 1.6272 3.7965 5.5165 5.4955 5.6851 6.1923 6.1302 6.2076 6.3088 6.4063 0.4066 0.0008 0.0453 2.0863 1.2570 4.1199 2.8291 0.9132 0.0106 0.2384 0.0678 0.3618 0.7583 2.3803 0.4513 3.0269 1.8668 0.0713 10.5090 12.9383 39.5416 18.6066 40.1184 85.6074 86.4347 97.8072 2.4914 2.3642 56.9108 9.4083 5.5962 12.7818 55.9758 13.9722 54.0910 2.1368 5.8869 15.3783 0.0895 179.6924 256.4579 9.7464 90.0054 24.5568 121.9759 258.6084 141.1839 13.0727 51.8182 34.8733 40.3968 319.4873 0.9003 19.1375 12.2220 3.4490 8.2247 22.6040 37.2093 4.5526 17 17 17 8 7 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