Gaussian 09 GINC-KIMIK2022 CBGUSER 000222363 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 232.45069999999993 0 1 AuxInfo=1/0/N:11,10,8,13,9,7,6,12,3,2,1,5,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClO1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s5;s1s6;s6;s2s8;s7;s9s10;s4s5;s3s12;s8;s5;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5181.inp" -scrdir="/scratch/" chk=000222363.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000222363 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 0 0 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 (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 1 2 3 4 5 5 5 6 6 7 8 8 9 10 10 11 12 13 13 7 9 13 12 6 12 15 7 8 10 9 14 11 11 16 17 13 18 19 1.722 1.7232 1.7686 1.2124 1.4254 1.4091 1.0287 1.4162 1.4076 1.3961 1.3934 1.1003 1.3977 1.3961 1.0928 1.0895 1.5213 1.1101 1.115 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 12 5 5 7 1 1 6 6 6 9 2 2 8 7 7 11 9 9 10 4 4 5 3 3 3 12 12 18 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 15 15 7 8 8 6 10 10 9 14 14 8 11 11 11 16 16 10 17 17 5 13 13 12 18 19 18 19 19 125.2319 116.3987 118.2857 119.3818 122.2568 118.3605 120.6251 117.8807 121.4942 119.0916 120.6457 120.2626 118.621 118.6812 122.6977 119.9712 119.8896 120.1392 118.3848 120.8644 120.7509 123.7703 121.5441 114.6385 111.4353 109.3138 108.6488 111.2407 109.0388 107.03 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 15 15 6 6 15 15 5 5 8 8 5 5 7 7 1 1 6 6 6 6 14 14 2 2 8 8 7 7 16 16 4 4 4 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 13 7 8 7 8 4 13 4 13 1 10 1 10 9 14 9 14 11 16 11 16 2 11 2 11 10 17 10 17 9 17 9 17 3 18 19 3 18 19 -179.2587 0.3883 4.1391 -176.2139 2.1292 179.6614 178.673 -3.7949 -0.1657 179.764 -179.8265 0.1033 -179.7022 0.3143 -0.0518 179.9647 179.8465 -0.1345 -0.0851 179.9339 179.9895 -0.0169 -0.027 179.9667 -179.97 0.0365 0.0364 -179.9571 0.0146 -179.9919 179.9956 -0.0109 -132.5678 105.1683 -12.6413 49.8393 -72.4246 169.7659 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 97 114 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 19 19 19 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= 5253 NPrTT= 25488 LenC2= 4581 LenP2D= 14868. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 4.84D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00121 0.01344 0.01434 0.01548 0.01767 0.01960 0.02014 0.02090 0.02113 0.02129 0.02140 0.02142 0.02151 0.03224 0.06809 0.07008 0.14192 0.15733 0.15980 0.16003 0.16012 0.16155 0.17504 0.21701 0.22419 0.23285 0.23668 0.23995 0.25002 0.25155 0.26896 0.27676 0.29351 0.32146 0.32557 0.33227 0.33662 0.34477 0.34602 0.34881 0.39391 0.41384 0.41745 0.42988 0.43901 0.45260 0.45941 0.46568 0.48808 0.56979 0.92817 RFO step: Lambda=-1.21196433D-06. 1 2 3 0.00168109 0.00000382 0.00000000 0.00000241 0.00000085 0.00000085 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 D38 3.45531 3.43742 3.57899 2.39637 2.67558 2.60849 1.94691 2.68921 2.68730 2.65166 2.65426 2.06215 2.66095 2.67032 2.06594 2.06501 2.89400 2.07849 2.07807 2.22620 2.02914 2.02785 2.07819 2.14346 2.06154 2.08228 2.07050 2.13040 2.07688 2.07995 2.12636 2.06444 2.07328 2.14546 2.09009 2.09285 2.10024 2.06200 2.11456 2.10663 2.20041 2.03374 2.04903 2.01876 1.85258 1.85342 1.90823 1.90838 1.92036 3.13864 -0.00338 -0.00278 3.13838 -0.00129 3.13791 3.14014 -0.00385 0.00009 -3.14154 -3.14110 0.00046 -3.14152 -0.00093 -0.00035 3.14024 3.14120 -0.00023 -0.00035 3.14140 3.14109 0.00016 0.00053 -3.14040 -3.14098 0.00032 -0.00005 3.14125 0.00014 -3.14116 3.14157 0.00028 -3.14130 1.05262 -1.05083 0.00246 -2.08681 2.09292 0.00018 0.00013 -0.00031 -0.00017 0.00009 0.00024 0.00001 -0.00003 0.00013 -0.00015 -0.00013 -0.00001 -0.00015 0.00004 -0.00002 -0.00003 -0.00001 -0.00006 0.00006 0.00003 -0.00007 0.00004 0.00007 0.00007 -0.00014 -0.00011 -0.00007 0.00017 -0.00007 0.00000 0.00007 -0.00008 -0.00009 0.00017 -0.00007 0.00007 0.00001 -0.00006 0.00006 0.00000 -0.00016 0.00018 -0.00002 -0.00017 0.00008 0.00003 -0.00003 0.00003 0.00006 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00005 0.00000 0.00006 -0.00002 -0.00003 -0.00001 -0.00001 0.00003 0.00004 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00004 0.00007 -0.00001 -0.00002 0.00001 -0.00007 -0.00001 0.00003 -0.00033 0.00007 0.00002 0.00002 0.00005 -0.00003 -0.00002 -0.00002 -0.00002 0.00002 -0.00003 -0.00002 0.00000 -0.00001 0.00010 -0.00005 0.00005 0.00003 -0.00005 0.00002 -0.00003 -0.00004 0.00007 -0.00002 0.00014 -0.00012 0.00003 -0.00003 0.00000 0.00003 0.00005 -0.00009 0.00006 -0.00004 -0.00003 0.00004 -0.00002 -0.00002 0.00004 0.00002 -0.00005 0.00005 0.00039 -0.00004 -0.00025 -0.00013 0.00000 -0.00014 -0.00008 -0.00060 -0.00055 -0.00058 0.00077 -0.00011 0.00124 0.00012 0.00010 0.00006 0.00005 -0.00010 -0.00023 -0.00004 -0.00018 -0.00004 -0.00003 -0.00002 -0.00001 -0.00004 0.00002 0.00010 0.00016 0.00006 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00366 -0.00400 -0.00377 -0.00488 -0.00522 -0.00499 0.00062 0.00047 -0.00122 -0.00014 0.00018 0.00059 -0.00004 0.00008 0.00027 -0.00024 -0.00019 -0.00004 -0.00022 0.00009 -0.00002 -0.00006 0.00018 -0.00017 0.00016 0.00020 -0.00047 0.00027 0.00027 0.00017 -0.00044 -0.00035 -0.00026 0.00061 -0.00021 -0.00010 0.00031 -0.00027 -0.00030 0.00057 -0.00027 0.00033 -0.00007 -0.00025 0.00031 -0.00006 -0.00074 0.00112 -0.00038 -0.00086 0.00035 0.00002 -0.00013 0.00005 0.00064 0.00062 -0.00030 -0.00041 -0.00132 0.00045 0.00244 0.00147 0.00347 -0.00115 -0.00138 -0.00028 -0.00051 0.00152 0.00228 0.00061 0.00137 0.00000 -0.00010 0.00023 0.00013 0.00010 -0.00047 -0.00068 -0.00125 -0.00039 -0.00013 0.00018 0.00044 -0.00005 -0.00032 0.00005 -0.00022 0.00233 0.00255 0.00181 0.00053 0.00075 0.00001 0.00061 0.00050 -0.00156 -0.00007 0.00020 0.00061 0.00001 0.00004 0.00025 -0.00026 -0.00021 -0.00002 -0.00026 0.00007 -0.00002 -0.00007 0.00028 -0.00023 0.00021 0.00022 -0.00052 0.00029 0.00024 0.00013 -0.00038 -0.00037 -0.00012 0.00049 -0.00018 -0.00013 0.00031 -0.00024 -0.00024 0.00048 -0.00020 0.00030 -0.00009 -0.00021 0.00029 -0.00008 -0.00070 0.00113 -0.00043 -0.00082 0.00074 -0.00002 -0.00038 -0.00008 0.00064 0.00048 -0.00038 -0.00101 -0.00187 -0.00013 0.00321 0.00136 0.00470 -0.00103 -0.00129 -0.00021 -0.00047 0.00142 0.00205 0.00057 0.00120 -0.00005 -0.00013 0.00021 0.00012 0.00006 -0.00044 -0.00058 -0.00109 -0.00033 -0.00006 0.00017 0.00045 -0.00005 -0.00032 0.00004 -0.00024 -0.00133 -0.00145 -0.00196 -0.00435 -0.00447 -0.00498 3.45591 3.43792 3.57743 2.39631 2.67578 2.60910 1.94692 2.68925 2.68755 2.65140 2.65406 2.06213 2.66069 2.67039 2.06592 2.06494 2.89428 2.07826 2.07828 2.22642 2.02862 2.02814 2.07843 2.14359 2.06116 2.08191 2.07038 2.13089 2.07670 2.07982 2.12667 2.06420 2.07304 2.14594 2.08989 2.09315 2.10015 2.06179 2.11485 2.10655 2.19971 2.03487 2.04860 2.01794 1.85332 1.85341 1.90785 1.90830 1.92101 3.13912 -0.00376 -0.00379 3.13651 -0.00141 3.14112 3.14150 0.00085 -0.00095 3.14036 -3.14131 -0.00001 -3.14010 0.00112 0.00022 3.14144 3.14116 -0.00036 -0.00015 3.14152 3.14115 -0.00028 -0.00005 -3.14149 -3.14131 0.00026 0.00013 -3.14149 0.00009 -3.14148 -3.14158 0.00004 3.14056 1.05117 -1.05280 -0.00189 -2.09128 2.08794 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000305 0.000083 0.006828 0.001681 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.567011e-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 1 2 3 4 5 5 5 6 6 7 8 8 9 10 10 11 12 13 13 7 9 13 12 6 12 15 7 8 10 9 14 11 11 16 17 13 18 19 1.8285 1.819 1.8939 1.2681 1.4159 1.3804 1.0303 1.4231 1.4221 1.4032 1.4046 1.0912 1.4081 1.4131 1.0932 1.0928 1.5314 1.0999 1.0997 -DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-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 = -0.0001|-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 6 6 12 5 5 7 1 1 6 6 6 9 2 2 8 7 7 11 9 9 10 4 4 5 3 3 3 12 12 18 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 12 15 15 7 8 8 6 10 10 9 14 14 8 11 11 11 16 16 10 17 17 5 13 13 12 18 19 18 19 19 127.5518 116.2612 116.187 119.0713 122.8113 118.1174 119.3061 118.6308 122.0631 118.9963 119.1722 121.8314 118.2838 118.7902 122.9259 119.7534 119.9116 120.335 118.1438 121.1551 120.7011 126.074 116.5248 117.401 115.6662 106.1453 106.1934 109.3335 109.3418 110.0287 -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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 D37 12 12 15 15 6 6 15 15 5 5 8 8 5 5 7 7 1 1 6 6 6 6 14 14 2 2 8 8 7 7 16 16 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 6 6 6 6 12 12 12 12 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 11 11 11 11 13 13 13 13 13 7 8 7 8 4 13 4 13 1 10 1 10 9 14 9 14 11 16 11 16 2 11 2 11 10 17 10 17 9 17 9 17 3 18 19 3 18 179.831 -0.1936 -0.1595 179.8158 -0.0738 179.789 179.9167 -0.2204 0.0049 180.0028 -179.9716 0.0262 -179.9958 -0.0533 -0.0202 179.9223 179.9777 -0.0133 -0.0202 179.9888 179.9713 0.0092 0.0303 -179.9318 -179.9647 0.0182 -0.0028 -180.0199 0.0079 -179.975 -180.0011 0.016 180.0168 60.3108 -60.2082 0.1407 -119.5653 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.45069999999993 AuxInfo=1/0/N:11,10,8,13,9,7,6,12,3,2,1,5,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClO1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s5;s1s6;s6;s2s8;s7;s9s10;s4s5;s3s12;s8;s5;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.202685 0.000000 4.862090 7.877280 0.000000 5.268923 4.863922 3.732209 0.000000 3.002391 5.165168 3.036615 2.313959 0.000000 2.730524 3.993939 4.370911 2.909741 1.425389 0.000000 1.722003 4.481245 5.121504 4.314110 2.453231 1.416246 0.000000 4.021852 2.685435 5.296220 2.779581 2.480910 1.407641 2.425111 0.000000 4.479584 1.723214 6.595545 4.116609 3.737679 2.414641 2.758033 1.393442 0.000000 2.676365 3.981262 6.472340 5.281628 3.743081 2.453726 1.396118 2.814663 2.399532 0.000000 3.982976 2.689776 7.125666 5.213465 4.258161 2.833403 2.417744 2.449377 1.397695 1.396059 0.000000 4.395521 5.477760 2.721887 1.212365 1.409052 2.516835 3.780367 2.989803 4.380995 4.966885 5.222450 0.000000 5.065942 6.995328 1.768597 2.390357 2.467168 3.833896 4.903374 4.496213 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0.00352 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74381 1.22405 0.97446 1.00960 1.08700 0.93019 1.80085 1.78567 1.80251 0.22691 0.22809 0.22748 0.90504 0.71303 0.91907 0.88597 0.57566 0.95673 0.74381 1.22405 0.97438 1.00984 1.08801 0.92515 1.80063 1.78623 1.80213 0.22704 0.22806 0.22758 0.90165 0.71987 0.91334 0.88262 0.58823 0.95736 0.74382 1.22405 0.97376 1.01206 1.08461 0.92078 1.80210 1.79664 1.78986 0.22752 0.22768 0.22813 0.91300 0.84738 0.76264 0.96138 0.81446 0.65671 1.13243 0.85924 0.97258 0.84087 1.32079 1.07785 1.01657 0.41779 0.20335 0.36273 1.15913 0.83114 0.82105 0.75260 0.95746 1.00529 1.15515 0.13445 0.18207 0.46519 1.17435 0.81404 0.76491 0.25074 0.81582 0.94098 0.82978 -0.10687 -0.32711 0.17430 1.17428 0.81393 0.73905 0.69540 0.94206 0.79622 0.88306 0.20361 -0.04430 0.26478 1.17429 0.81401 0.74800 0.54305 0.92356 0.93285 0.79090 -0.03968 0.14356 0.21684 1.17436 0.81392 0.75081 0.63955 0.94511 0.82081 0.83596 -0.00739 -0.04821 0.24670 1.17436 0.81407 0.75497 0.49854 0.90762 0.94175 0.77951 -0.01517 0.10247 0.22161 1.17434 0.81409 0.75200 0.51213 0.94584 0.90011 0.79005 0.15765 -0.01563 0.21822 1.17449 0.81415 0.79329 0.20552 0.89586 0.85696 0.75610 -0.00003 0.05187 0.15518 1.17429 0.81406 0.72384 0.85941 0.91180 0.91357 0.84284 0.17065 0.23108 0.12274 0.49501 0.17177 0.48216 0.19421 0.51180 0.23055 0.51277 0.22472 0.50237 0.21173 0.49841 0.19988 0.2696 2.4440 -0.7246 2.5633 -86.6819 -101.3166 -97.2189 -2.2300 -6.1535 -2.0621 8.3906 -6.2441 -2.1464 -2.2300 -6.1535 -2.0621 -21.9615 -44.7468 -19.2037 -6.2068 -7.7672 -21.1990 4.2894 -16.5914 -2.4792 -7.5140 -3363.1856 -1750.1524 -220.2191 -428.0454 -161.6659 -319.6575 -141.3141 -52.5558 -143.6232 -899.4514 -628.7069 -332.0899 -57.9177 -14.8299 -100.4724 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.45069999999993 AuxInfo=1/0/N:11,10,8,13,9,7,6,12,3,2,1,5,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClO1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s5;s1s6;s6;s2s8;s7;s9s10;s4s5;s3s12;s8;s5;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.421124 0.000000 4.390132 8.257006 0.000000 5.366098 5.049198 4.073110 0.000000 3.027141 5.265640 3.025578 2.361117 0.000000 2.813483 4.103004 4.386842 2.991575 1.415856 0.000000 1.828469 4.592720 4.968672 4.398922 2.446998 1.423067 0.000000 4.128516 2.775401 5.499148 2.894011 2.491777 1.422059 2.440250 0.000000 4.602123 1.819003 6.777530 4.247488 3.753239 2.435480 2.773722 1.404575 0.000000 2.787661 4.095484 6.371864 5.394627 3.747650 2.472682 1.403200 2.838895 2.420052 0.000000 4.111250 2.785441 7.181457 5.345837 4.274878 2.859978 2.435932 2.470971 1.408114 1.413073 0.000000 4.373966 5.613529 2.905983 1.268105 1.380352 2.508451 3.763134 3.029408 4.429197 4.973564 5.258406 0.000000 5.037247 7.138662 1.893920 2.384943 2.489256 3.853835 4.912664 4.550315 5.943121 6.236559 6.689924 1.531439 0.000000 4.987045 2.921028 5.522051 2.163055 2.731501 2.173911 3.429833 1.091245 2.186422 3.930131 3.462072 2.731025 4.238055 0.000000 2.469182 6.150117 2.400755 3.235061 1.030258 2.087325 2.583056 3.387073 4.522737 3.983903 4.795228 2.054744 2.576804 3.746627 0.000000 2.899964 4.965134 6.979463 6.428255 4.613127 3.456680 2.166589 3.932060 3.418902 1.093249 2.180007 5.910898 7.075533 5.023273 4.664500 0.000000 4.971125 2.924709 8.262479 6.352289 5.367619 3.952699 3.430877 3.458351 2.183812 2.183493 1.092755 6.333276 7.777279 4.362921 5.869802 2.523144 0.000000 5.738601 7.530797 2.440327 2.694242 3.199880 4.489763 5.582384 5.063107 6.448538 6.873044 7.261097 2.161102 1.099888 4.644842 3.330613 7.727605 8.334430 0.000000 5.739046 7.537376 2.440867 2.693587 3.201915 4.493194 5.585014 5.068250 6.453897 6.876403 7.265697 2.161043 1.099665 4.651104 3.331969 7.730438 8.339322 1.802085 0.000000 0.7861600 0.3029621 0.2189977 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= 157 157 157 157 157 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 5253 NPrTT= 25488 LenC2= 4560 LenP2D= 14732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.60D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 157 157 157 157 157 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1817.53932579856 -1817.41346459380 0.125861204769 -1817.68477474377 -0.271310149973 -1817.68173476408 0.003039979688 -1817.77026542652 -0.088530662440 -1817.78566387774 -0.015398451224 -1817.78689973461 -0.001235856870 -1817.78701462414 -0.000114889525 -1817.78702373048 -0.000009106340 -1817.78702499275 -0.000001262274 -1817.78726707503 -0.000242082275 -1817.78726728489 -0.000000209867 -1817.78726716101 0.000000123883 -1817.78726731269 -0.000000151678 -1817.78726731759 -0.000000004900 -1817.78726731795 -0.000000000357 -1817.78726731801 -0.000000000064 -1817.78726731800 0.000000000013 -1817.78726732 18 1.812646830210e+03 -6.365863365547e+03 1.702546549792e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502487. IVT= 103248 IEndB= 103248 NGot= 939524096 MDV= 843350258 LenX= 843350258 LenY= 843322261 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.06082920e-01 9.61533241e-01 -2.85077247e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 17 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.020320212 0.045304561 0.004966691 -0.017115758 -0.042073568 -0.004773824 0.013679400 0.028932158 0.034025136 -0.009410199 -0.071311357 -0.013326118 -0.001489821 -0.003449111 -0.000310076 0.013998754 0.003523766 -0.001565318 -0.011909146 -0.029848682 -0.003382665 0.006244577 -0.012124508 -0.002198778 0.007885823 0.024899791 0.003177977 -0.004763835 0.004781488 0.001318652 -0.008109915 -0.000135614 0.000770588 0.001309346 0.066950884 0.008719550 0.007030376 -0.025533074 -0.034443816 -0.003407209 0.007200931 0.001202455 -0.000322779 -0.002682342 0.000516270 0.000186939 0.000910498 0.000116975 -0.002422848 -0.000462434 0.000133020 -0.002559669 -0.000429964 0.003907501 -0.009144248 0.005546579 0.001145779 0.071311357 0.019212785 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1817.80865503145 -1817.80946377041 -0.000808738961 -1817.80946515601 -0.000001385603 -1817.80946227084 0.000002885169 -1817.80946890096 -0.000006630122 -1817.80950867667 -0.000039775707 -1817.80950884912 -0.000000172449 -1817.80950870686 0.000000142264 -1817.80950889973 -0.000000192873 -1817.80950890682 -0.000000007087 -1817.80950890836 -0.000000001545 -1817.80950890842 -0.000000000058 -1817.80950890845 -0.000000000030 -1817.80950890845 -0.000000000001 -1817.80950891 14 1.811850563462e+03 -6.330391017417e+03 1.685204188213e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502487. IVT= 103248 IEndB= 103248 NGot= 939524096 MDV= 843350258 LenX= 843350258 LenY= 843322261 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -100.732801 -100.719376 -100.713397 -18.773252 -14.073657 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0.631179 0.633628 0.679036 0.680414 0.682835 0.689311 0.696845 0.730799 0.745038 0.762059 0.768251 0.790706 0.823012 0.840796 0.869595 0.906391 0.922981 0.936715 0.964750 0.994241 1.026974 1.043661 1.053027 1.108390 1.133434 1.173987 1.180692 1.250626 1.312390 1.368716 1.426226 1.658485 5.849947 5.865218 5.870735 5.879142 5.889676 5.897300 5.901093 5.904005 5.918819 8.676927 8.796145 8.843188 22.235444 22.371243 22.493267 22.548450 22.555112 22.621692 22.655380 22.746827 31.468006 41.513631 217.555696 217.698661 217.749326 137.016850 137.017077 137.016869 29.117310 22.044204 15.957938 15.956499 15.955397 15.956144 15.956173 15.954870 15.954912 15.953368 21.398281 21.398458 21.398118 20.479487 20.496985 20.480094 20.498139 20.478896 20.496699 20.498457 20.497607 20.497777 2.444717 2.101414 1.957636 2.507155 2.520848 2.574608 1.825877 2.286541 2.135013 1.627049 1.616979 1.657101 1.724833 1.486674 1.780098 1.073155 1.488824 1.610252 1.874994 1.156335 1.830776 2.277322 1.643310 1.410368 1.850363 1.714489 1.954556 2.351800 2.376986 2.057046 2.409995 2.208781 1.653729 2.442977 1.816073 1.786563 1.587418 2.606506 2.669414 1.982069 2.778372 1.653517 1.909236 1.593156 1.377498 1.450129 1.369288 1.514938 1.486924 1.623228 1.975420 1.638402 1.381295 1.556270 1.231378 1.228264 1.372276 1.543041 1.255458 1.252276 2.044713 1.463445 2.143305 1.610324 1.395014 2.294670 1.502864 1.486746 2.465115 1.925953 2.247106 2.420065 2.270929 1.558234 2.623687 1.587183 2.931351 2.996028 2.435139 2.205974 2.430354 3.107899 2.955200 2.891678 3.068937 2.268257 3.213774 3.081449 3.201604 2.937306 2.830340 3.140991 2.898812 2.685169 2.796747 2.691179 3.011830 2.865875 2.816547 2.868058 3.028399 2.925965 2.924000 3.180373 3.159473 3.263371 2.590818 2.680208 2.910770 3.542887 3.285368 3.221529 2.930417 3.350646 3.582945 5.042728 16.516683 16.518359 16.518458 16.569175 16.541654 16.548821 16.567825 16.527877 16.524933 34.781387 34.862240 34.881808 57.408213 57.408056 57.405911 57.394239 57.397001 57.394750 57.397912 57.383586 80.072390 105.845905 561.769124 561.927273 561.989295 1.811850563462D+03 PT1003.600S 2017-11-30T20:32:04.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O N C C C C C C C C H H H H H H 0.003887 0.000023 0.013433 -0.204189 -0.463535 0.669065 -0.468103 -0.247386 -0.171614 -0.179740 -0.248785 0.296618 -0.764283 0.333218 0.323629 0.257650 0.262505 0.285903 0.301705 0.00000 -10.04304 -9.99586 -9.99187 -9.98677 -9.98565 -9.94616 -9.94016 -9.93617 -9.21173 -9.19797 -9.19240 -7.03738 -7.02381 -7.02363 -7.02345 -7.01831 -7.01060 -7.00949 -7.00440 -7.00394 -0.98739 -0.90196 -0.83494 -0.80999 -0.79691 -0.76487 -0.71984 -0.68218 -0.66729 -0.61521 -0.57698 -0.55154 -0.51053 -0.47324 -0.45889 -0.45574 -0.44594 -0.41918 -0.40802 -0.40261 -0.39799 -0.37720 -0.36708 -0.36388 -0.35150 -0.33420 -0.30568 -0.30138 -0.29441 -0.28418 -0.27861 -0.27844 -0.24163 -0.23888 -0.22462 -0.08552 -0.06757 -0.05758 -0.04445 -0.03153 -0.02437 0.06779 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1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74384 1.22401 0.97488 1.00980 1.08934 0.93445 1.79969 1.78570 1.80196 0.22728 0.22866 0.22776 0.88678 0.70595 0.90908 0.88952 0.64076 0.95925 0.74384 1.22401 0.97471 1.01016 1.08985 0.92906 1.79983 1.78594 1.80168 0.22743 0.22860 0.22785 0.88736 0.70959 0.90480 0.89447 0.64175 0.96011 0.74384 1.22402 0.97431 1.01163 1.08618 0.92579 1.80168 1.78329 1.80219 0.22769 0.22916 0.22779 0.90540 0.67204 0.91164 0.97681 0.59591 0.96098 1.13254 0.85916 0.97594 0.86739 1.29804 1.03282 1.03953 0.43469 0.22637 0.37569 1.15912 0.83113 0.82474 0.73314 0.96477 1.02932 1.13524 0.12484 0.19155 0.44402 1.17435 0.81407 0.76473 0.27041 0.81773 0.92925 0.83472 -0.10373 -0.30561 0.15257 1.17443 0.81392 0.73605 0.74106 0.92369 0.76293 0.86434 0.16764 -0.02233 0.24611 1.17432 0.81403 0.75062 0.54642 0.91890 0.92203 0.79484 -0.02767 0.15250 0.21698 1.17449 0.81394 0.74791 0.67123 0.92353 0.78881 0.82453 -0.03835 -0.02557 0.23072 1.17438 0.81410 0.75603 0.51191 0.90382 0.92940 0.78399 -0.01019 0.10746 0.22018 1.17437 0.81412 0.75324 0.52729 0.94757 0.88294 0.78921 0.15864 -0.00654 0.20884 1.17453 0.81420 0.79380 0.22263 0.88980 0.84673 0.75036 0.04221 0.05436 0.15047 1.17446 0.81400 0.73400 0.84038 0.91536 0.70857 0.97700 0.17024 0.08100 0.25717 0.49844 0.16458 0.47497 0.18889 0.50995 0.22794 0.50988 0.22477 0.50345 0.19551 0.50355 0.19539 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O N C C C C C C C C H H H H H H -0.038700 -0.041034 -0.060330 -0.242174 -0.437873 0.651498 -0.407836 -0.262962 -0.111246 -0.191083 -0.249670 0.260916 -0.672187 0.336983 0.336136 0.262105 0.265351 0.301041 0.301065 0.00000 -3.42557781e-02 6.96228190e-01 1.86793634e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0871 1.7696 0.4748 1.8343 -86.1723 -105.0023 -97.4732 -5.8350 -2.6883 -1.6715 10.0436 -8.7864 -1.2572 -5.8350 -2.6883 -1.6715 -14.7722 -68.5864 10.6067 -13.5781 -23.5753 7.2151 6.6943 -25.6110 10.7391 -5.5529 -3347.0352 -1931.4869 -223.6944 -610.6285 -9.5848 -458.6506 -184.1610 43.0991 -194.4048 -971.4871 -625.6005 -367.0598 -64.4868 26.7438 -155.4753 0 -1817.8095089 4.05E-9 1.654E-4 7.4671823,-6.5324642,-0.9347181,-4.3381448,-1.9986628,-1.2426841 C01 [X(C8H6Cl3N1O1)] -0.0342558 0.6962282 0.1867936 @ 0.000081324 0.000157755 0.000044002 -0.000053755 -0.000117466 -0.000034689 -0.000102031 -0.000289152 -0.000040819 -0.000110215 0.000164960 0.000111839 -0.000060879 0.000067757 0.000061011 0.000143371 0.000223011 0.000127557 -0.000347061 -0.000451723 -0.000059225 -0.000247693 -0.000255234 -0.000105362 0.000201477 0.000472566 0.000062630 0.000163219 0.000225480 0.000021369 -0.000065741 -0.000267976 -0.000064941 0.000310122 -0.000240213 -0.000306996 0.000168777 0.000251304 0.000030766 0.000029578 0.000006159 0.000060305 -0.000056391 0.000041647 -0.000027882 -0.000019386 -0.000031578 -0.000013776 0.000028939 0.000023410 0.000006371 -0.000077713 0.000016953 0.000036347 0.000014055 0.000002342 0.000091493 232.45069999999993 AuxInfo=1/0/N:11,10,8,13,9,7,6,12,3,2,1,5,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClO1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s5;s1s6;s6;s2s8;s7;s9s10;s4s5;s3s12;s8;s5;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000222363 EM64L-G09RevD.01 30-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C8H6Cl3NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 232.45069999999993 0 1 AuxInfo=1/0/N:11,10,8,13,9,7,6,12,3,2,1,5,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClO1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s5;s1s6;s6;s2s8;s7;s9s10;s4s5;s3s12;s8;s5;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16300.inp" -scrdir="/scratch/" chk=000222363-Freq.chk nprocshared=4 mem=3GB #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 000222363 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 0 2 0 0 0 0 0 0 0 0 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 (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| 0.000463 0.000161 0.015495 0.003870 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.234574e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1015.5267732314 166 372 166 60 60 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.45069999999993 AuxInfo=1/0/N:11,10,8,13,9,7,6,12,3,2,1,5,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClO1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s5;s1s6;s6;s2s8;s7;s9s10;s4s5;s3s12;s8;s5;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 6.421123 0.000000 4.390132 8.257006 0.000000 5.366098 5.049198 4.073110 0.000000 3.027140 5.265640 3.025578 2.361117 0.000000 2.813483 4.103003 4.386843 2.991574 1.415856 0.000000 1.828469 4.592720 4.968672 4.398922 2.446998 1.423068 0.000000 4.128516 2.775401 5.499149 2.894011 2.491777 1.422059 2.440250 0.000000 4.602123 1.819002 6.777530 4.247488 3.753239 2.435480 2.773723 1.404575 0.000000 2.787661 4.095484 6.371864 5.394627 3.747649 2.472682 1.403200 2.838895 2.420052 0.000000 4.111251 2.785441 7.181457 5.345837 4.274878 2.859978 2.435933 2.470971 1.408113 1.413074 0.000000 4.373966 5.613528 2.905983 1.268105 1.380352 2.508451 3.763134 3.029409 4.429198 4.973564 5.258406 0.000000 5.037247 7.138662 1.893919 2.384944 2.489257 3.853836 4.912664 4.550315 5.943122 6.236560 6.689924 1.531439 0.000000 4.987045 2.921028 5.522051 2.163055 2.731501 2.173911 3.429834 1.091245 2.186422 3.930132 3.462072 2.731025 4.238055 0.000000 2.469182 6.150117 2.400755 3.235060 1.030258 2.087325 2.583056 3.387073 4.522737 3.983903 4.795228 2.054743 2.576804 3.746627 0.000000 2.899964 4.965134 6.979463 6.428254 4.613126 3.456680 2.166589 3.932059 3.418902 1.093249 2.180007 5.910898 7.075533 5.023273 4.664500 0.000000 4.971125 2.924709 8.262480 6.352289 5.367619 3.952699 3.430878 3.458351 2.183812 2.183493 1.092755 6.333276 7.777279 4.362921 5.869802 2.523144 0.000000 5.738601 7.530797 2.440328 2.694242 3.199881 4.489763 5.582384 5.063107 6.448538 6.873044 7.261097 2.161102 1.099888 4.644843 3.330613 7.727605 8.334431 0.000000 5.739046 7.537376 2.440867 2.693586 3.201915 4.493194 5.585014 5.068250 6.453897 6.876403 7.265697 2.161043 1.099665 4.651104 3.331969 7.730438 8.339322 1.802084 0.000000 C8H6Cl3NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 232.45069999999993 AuxInfo=1/0/N:11,10,8,13,9,7,6,12,3,2,1,5,4/CRV:1.3,2.3,3.3,5.3,6.3,7.3,8.3,13.1/rA:19ClClClO1NC3C3C3C3C3C3C3CHHHHHH/rB:;;;;s5;s1s6;s6;s2s8;s7;s9s10;s4s5;s3s12;s8;s5;s10;s11;s13;s13;/rC:;;;;;;;;;;;;;;;;;;; 0.7861601 0.3029621 0.2189977 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= 5253 NPrTT= 25488 LenC2= 4560 LenP2D= 14732. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 5.60D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 157 157 157 157 157 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -1817.56915979842 -1817.18526912601 0.383890672419 -1817.65544289280 -0.470173766799 -1817.75998325023 -0.104540357424 -1817.79903460219 -0.039051351960 -1817.80807630742 -0.009041705230 -1817.80946663732 -0.001390329905 -1817.80954079525 -0.000074157925 -1817.80954905217 -0.000008256921 -1817.80955193007 -0.000002877904 -1817.80952659097 0.000025339104 -1817.80952582614 0.000000764832 -1817.80952680209 -0.000000975949 -1817.80952679825 0.000000003839 -1817.80952685238 -0.000000054137 -1817.80952685383 -0.000000001443 -1817.80952685391 -0.000000000085 -1817.80952685395 -0.000000000034 -1817.80952685 18 1.811850557174e+03 -6.330390895894e+03 1.685204038635e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502755. IVT= 103516 IEndB= 103516 NGot= 402653184 MDV= 306479078 LenX= 306479078 LenY= 306451081 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= 13861 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98405193. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 1.06D-14 1.67D-09 XBig12= 3.41D+02 1.13D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.06D-14 1.67D-09 XBig12= 1.07D+02 2.31D+00. 57 vectors produced by pass 2 Test12= 1.06D-14 1.67D-09 XBig12= 7.13D-01 1.30D-01. 57 vectors produced by pass 3 Test12= 1.06D-14 1.67D-09 XBig12= 8.55D-04 4.25D-03. 51 vectors produced by pass 4 Test12= 1.06D-14 1.67D-09 XBig12= 4.58D-07 7.47D-05. 14 vectors produced by pass 5 Test12= 1.06D-14 1.67D-09 XBig12= 3.84D-11 1.17D-06. 2 vectors produced by pass 6 Test12= 1.06D-14 1.67D-09 XBig12= 7.90D-15 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 295 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 127.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.074 -9.186 148.371 0.019 0.040 49.754 315.967 -38.595 317.954 0.034 0.205 71.832 (Enter /mnt/data/applications/G09/g09/l716.exe) PT675.900S 2017-11-30T20:35:10.000+01:00 -100.73281 -100.71937 -100.71340 -18.77325 -14.07366 -10.04303 -9.99587 -9.99187 -9.98677 -9.98566 -9.94616 -9.94016 -9.93618 -9.21173 -9.19797 -9.19240 -7.03738 -7.02382 -7.02363 -7.02345 -7.01831 -7.01059 -7.00949 -7.00440 -7.00394 -0.98739 -0.90197 -0.83495 -0.80999 -0.79691 -0.76487 -0.71985 -0.68218 -0.66730 -0.61521 -0.57699 -0.55154 -0.51053 -0.47324 -0.45889 -0.45575 -0.44594 -0.41918 -0.40802 -0.40262 -0.39799 -0.37720 -0.36708 -0.36389 -0.35150 -0.33420 -0.30568 -0.30138 -0.29441 -0.28418 -0.27862 -0.27844 -0.24163 -0.23888 -0.22463 -0.08552 -0.06758 -0.05759 -0.04445 -0.03154 -0.02437 0.06779 0.07477 0.08593 0.10539 0.12283 0.13233 0.15015 0.16125 0.16393 0.17610 0.18808 0.19876 0.21740 0.23344 0.25036 0.26042 0.27509 0.28108 0.28219 0.31276 0.32117 0.32715 0.33319 0.34437 0.34733 0.35276 0.37094 0.37242 0.37784 0.38553 0.40146 0.43006 0.43643 0.47204 0.47922 0.48047 0.50503 0.50654 0.54583 0.55671 0.58127 0.59577 0.61960 0.63115 0.63362 0.67903 0.68041 0.68283 0.68932 0.69686 0.73075 0.74504 0.76206 0.76821 0.79069 0.82298 0.84078 0.86961 0.90637 0.92298 0.93670 0.96473 0.99424 1.02699 1.04366 1.05302 1.10840 1.13339 1.17399 1.18068 1.25066 1.31236 1.36870 1.42622 1.65850 5.84997 5.86523 5.87070 5.87915 5.88966 5.89729 5.90108 5.90400 5.91878 8.67694 8.79615 8.84319 22.23544 22.37125 22.49326 22.54845 22.55511 22.62169 22.65538 22.74682 31.46800 41.51364 217.55570 217.69866 217.74932 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 Cl Cl Cl O N C C C C C C C C H H H H H H -0.038785 -0.041050 -0.060338 -0.242240 -0.437827 0.651186 -0.407612 -0.262906 -0.111214 -0.191136 -0.249711 0.261025 -0.672190 0.336987 0.336177 0.262141 0.265375 0.301047 0.301073 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl O N C C C C C C C C -0.038785 -0.041050 -0.060338 -0.242240 -0.101650 0.651186 -0.407612 0.074081 -0.111214 0.071005 0.015664 0.261025 -0.070070 0.00000 -2.71630715e-01 6.68481040e-01 3.92535825e-03 1.83074250e+02 -9.18629753e+00 1.48370725e+02 1.94624641e-02 3.95451163e-02 4.97537558e+01 -3.8148 0.0021 0.0022 0.0027 1.8161 5.0137 31.6280 77.8495 84.3941 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 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 31.4959 77.8456 84.3909 85.7976 97.4399 142.5250 201.1454 234.9610 278.4415 308.0969 310.3652 374.7742 407.2071 446.3450 484.1088 516.8779 544.3432 595.1545 640.0762 693.3549 709.8260 721.6515 779.9542 800.8767 894.1693 906.4353 920.4153 938.1824 946.7001 1015.6175 1082.1478 1135.3717 1154.7803 1215.5616 1242.4300 1260.9576 1275.4054 1372.8671 1406.4663 1419.7543 1446.5134 1521.7075 1577.0114 1600.5751 1610.5508 3070.3072 3151.2453 3167.5570 3186.6403 3191.2618 3409.7814 12.0194 3.6782 17.9898 4.2611 9.5570 23.2060 15.9172 5.2390 9.5756 5.8310 27.8513 13.9959 6.3891 3.2142 6.3713 9.2876 3.4704 4.1484 6.6131 6.4728 3.3999 7.3445 1.2506 1.3200 6.6321 1.7356 1.3891 1.3465 6.3352 6.8822 1.8782 1.4175 1.1115 3.5909 1.5895 1.2085 1.6337 8.7397 3.3310 1.1486 2.6338 2.7005 4.1314 8.4054 6.1910 1.0566 1.1091 1.0891 1.0977 1.0936 1.0766 0.0070 0.0131 0.0755 0.0185 0.0535 0.2777 0.3794 0.1704 0.4374 0.3261 1.5807 1.1582 0.6242 0.3773 0.8798 1.4619 0.6059 0.8658 1.5963 1.8334 1.0093 2.2535 0.4483 0.4989 3.1242 0.8402 0.6933 0.6983 3.3453 4.1825 1.2959 1.0766 0.8733 3.1261 1.4456 1.1321 1.5658 9.7051 3.8822 1.3641 3.2470 3.6844 6.0536 12.6870 9.4614 5.8685 6.4890 6.4384 6.5673 6.5620 7.3752 0.0972 14.7638 0.1219 2.1776 0.8945 2.5578 3.8276 0.5416 9.7973 1.3638 0.3168 1.2950 17.5834 16.3545 16.9404 24.5387 0.7621 2.7652 1.6658 89.6499 4.7838 0.5192 47.8565 59.4012 39.2554 15.0772 30.1922 4.9009 11.2674 63.1395 23.2655 1.6655 0.4540 33.9787 6.9890 19.7899 10.2339 44.2127 91.9307 12.3157 53.2043 492.9855 57.6902 245.2507 64.9160 2.7664 0.4283 0.3459 0.0360 19.0580 89.8791 17 17 17 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 0.00 0.00 -0.17 0.00 0.00 0.18 0.00 0.00 0.39 0.00 0.00 -0.38 0.00 0.00 -0.12 0.00 0.00 -0.08 0.00 0.00 -0.07 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.08 0.00 0.00 -0.23 0.00 0.00 -0.21 0.00 0.00 -0.04 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.15 0.06 -0.31 -0.38 -0.06 0.31 -0.38 0.00 0.00 -0.02 0.00 0.00 -0.06 0.00 0.00 0.05 0.00 0.00 0.30 0.00 0.00 -0.09 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