Gaussian 09 GINC-KIMIK2026 CBGUSER 000287235 EM64L-G09RevD.01 15-Apr-2018 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 277.9183999999999 0 1 AuxInfo=1/0/N:15,14,13,12,7,6,10,11,9,8,4,3,1,2,5/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:19ClClClClO1C3C3CC3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s1s2;s5s6s8;s4s7;s3s8s10;s6;s7;s12;s13s14;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11147.inp" -scrdir="/scratch/" chk=000287235.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 000287235 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 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 R20 1 2 3 4 5 6 6 6 7 7 8 8 10 12 12 13 13 14 14 15 8 8 11 10 9 7 9 12 10 13 9 11 11 14 16 15 17 15 18 19 1.7676 1.7676 1.7037 1.7125 1.2031 1.4139 1.4822 1.4028 1.4674 1.4018 1.5573 1.4911 1.3491 1.3969 1.0959 1.3996 1.0917 1.397 1.0903 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 9 6 6 10 1 1 1 2 2 9 5 5 6 4 4 7 3 3 8 6 6 14 7 7 15 12 12 15 13 13 14 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 12 12 10 13 13 2 9 11 9 11 11 6 8 8 7 11 11 8 10 10 14 16 16 15 17 17 15 18 18 14 19 19 122.2882 120.058 117.6539 118.7499 119.2471 122.003 108.0365 106.1773 110.1134 106.1723 110.1175 115.8686 124.5359 118.2018 117.2623 117.744 119.124 123.132 116.3302 120.9709 122.6989 120.2437 119.2169 120.5394 120.1616 121.0934 118.745 119.7162 119.9879 120.2959 120.5734 119.4888 119.9378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 9 9 12 12 7 7 12 12 7 7 9 9 6 6 13 13 6 6 10 10 1 1 2 2 11 11 1 1 2 2 9 9 4 4 7 7 6 6 16 16 7 7 17 17 12 12 18 18 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 10 13 10 13 5 8 5 8 14 16 14 16 4 11 4 11 15 17 15 17 5 6 5 6 5 6 3 10 3 10 3 10 3 8 3 8 15 18 15 18 14 19 14 19 13 19 13 19 -0.0571 179.956 179.962 -0.0249 -179.9646 0.1042 0.0168 -179.9145 0.0113 -179.9935 -179.9705 0.0247 -179.9919 -0.0128 -0.0053 179.9737 0.0199 -179.9825 -179.9666 0.031 57.3921 -122.6722 -57.4299 122.5058 179.9803 -0.0839 -59.4955 120.5072 59.5366 -120.4608 -179.9811 0.0215 0.0101 -179.9926 -179.9687 0.0286 0.0077 -179.9936 -179.9876 0.0112 -0.0011 179.9985 -179.9988 0.0008 -0.0128 179.9876 179.9884 -0.0112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 114 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= 6555 NPrTT= 31698 LenC2= 5693 LenP2D= 18120. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.57D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00545 0.01349 0.01506 0.01686 0.01763 0.01843 0.02079 0.02080 0.02090 0.02110 0.02112 0.02129 0.02141 0.03414 0.06046 0.07879 0.14076 0.15963 0.16000 0.16010 0.16315 0.16540 0.18071 0.21799 0.22081 0.22831 0.24643 0.25000 0.25037 0.25070 0.25404 0.26520 0.28863 0.30129 0.32406 0.33144 0.34137 0.34414 0.34586 0.34613 0.34769 0.36091 0.38730 0.40690 0.42535 0.44813 0.45572 0.45914 0.47104 0.60632 0.96937 RFO step: Lambda=-8.18164451D-06. 1 2 3 0.00121642 0.00000174 0.00000000 0.00000411 0.00000385 0.00000385 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.57068 3.57096 3.40221 3.42623 2.37391 2.70583 2.80206 2.67845 2.78153 2.67964 2.95554 2.82248 2.58383 2.65920 2.06867 2.66560 2.06532 2.67452 2.06779 2.06915 2.12529 2.09818 2.05971 2.07729 2.07045 2.13544 1.88784 1.85620 1.90862 1.85598 1.90851 2.04088 2.14840 2.08714 2.04763 2.04764 2.08196 2.15358 2.03269 2.12880 2.12169 2.10389 2.05815 2.12114 2.10463 2.08465 2.09390 2.08377 2.09956 2.09985 2.10544 2.08389 2.09385 -0.00075 3.14113 3.14109 -0.00022 3.13863 0.00208 -0.00321 -3.13976 0.00017 -3.14158 -3.14118 0.00025 -3.14158 -0.00055 -0.00028 3.14075 0.00013 3.14159 -3.14117 0.00030 1.00718 -2.13927 -1.00214 2.13460 -3.13892 -0.00218 -1.03112 2.11074 1.03304 -2.10829 -3.14082 0.00104 0.00005 3.14136 -3.14097 0.00034 -0.00003 3.14152 -3.14146 0.00009 0.00001 3.14152 -3.14146 0.00005 -0.00005 -3.14157 3.14158 0.00007 -0.00027 -0.00030 -0.00078 -0.00061 -0.00041 0.00012 0.00054 0.00003 0.00000 -0.00013 0.00058 0.00076 0.00061 0.00036 -0.00007 0.00020 0.00012 0.00027 0.00006 0.00005 0.00003 -0.00002 0.00000 0.00027 0.00016 -0.00043 0.00012 0.00004 -0.00005 0.00007 -0.00007 -0.00008 0.00013 -0.00004 -0.00009 -0.00034 0.00045 -0.00011 -0.00015 0.00017 -0.00001 -0.00004 0.00005 -0.00001 -0.00003 0.00002 0.00000 -0.00003 -0.00001 0.00004 -0.00004 -0.00003 0.00007 0.00003 0.00003 0.00002 0.00001 0.00009 -0.00007 0.00010 -0.00006 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00015 -0.00019 -0.00003 -0.00010 0.00006 -0.00006 -0.00006 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00004 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00275 -0.00280 -0.00011 -0.00160 -0.00036 -0.00012 0.00055 0.00028 0.00080 0.00025 0.00410 0.00365 0.00032 0.00053 -0.00011 0.00039 0.00016 0.00053 0.00013 0.00012 0.00031 0.00030 -0.00061 0.00149 -0.00028 -0.00121 0.00297 0.00001 -0.00059 0.00000 -0.00062 -0.00136 0.00124 -0.00095 -0.00034 0.00029 0.00089 -0.00118 -0.00136 0.00029 0.00107 0.00006 0.00001 -0.00007 0.00027 0.00009 -0.00036 -0.00032 -0.00005 0.00036 -0.00004 -0.00037 0.00040 0.00062 0.00035 0.00047 0.00020 0.00326 -0.00150 0.00341 -0.00135 -0.00019 -0.00003 -0.00033 -0.00017 -0.00012 0.00036 0.00015 0.00064 -0.00010 0.00002 -0.00037 -0.00026 -0.00146 0.00312 -0.00485 -0.00027 -0.00313 0.00145 -0.00192 -0.00200 0.00096 0.00089 -0.00050 -0.00058 0.00007 0.00015 -0.00043 -0.00035 0.00006 0.00009 -0.00010 -0.00007 -0.00002 0.00005 -0.00014 -0.00006 0.00004 -0.00003 0.00001 -0.00007 -0.00071 -0.00069 -0.00277 -0.00168 -0.00069 0.00003 0.00079 -0.00026 -0.00031 -0.00047 -0.00074 -0.00023 0.00043 0.00017 -0.00007 0.00001 0.00010 -0.00007 0.00001 -0.00001 -0.00008 -0.00023 0.00031 -0.00022 0.00053 -0.00030 -0.00075 0.00004 0.00014 0.00005 0.00014 0.00028 -0.00027 0.00029 -0.00001 -0.00082 0.00047 0.00035 0.00039 -0.00008 -0.00031 -0.00016 0.00036 -0.00021 -0.00030 0.00032 -0.00003 0.00020 -0.00011 -0.00009 -0.00005 0.00006 -0.00001 0.00002 0.00001 0.00002 0.00000 0.00009 -0.00007 0.00009 -0.00007 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00003 0.00004 0.00000 0.00000 -0.00002 -0.00001 -0.00047 -0.00032 0.00034 0.00049 -0.00007 0.00008 0.00034 0.00032 -0.00040 -0.00042 -0.00002 -0.00004 -0.00003 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00346 -0.00349 -0.00288 -0.00328 -0.00105 -0.00009 0.00134 0.00001 0.00050 -0.00022 0.00336 0.00341 0.00075 0.00070 -0.00018 0.00040 0.00026 0.00045 0.00014 0.00012 0.00023 0.00007 -0.00030 0.00127 0.00025 -0.00152 0.00222 0.00005 -0.00044 0.00005 -0.00048 -0.00109 0.00099 -0.00064 -0.00034 -0.00053 0.00137 -0.00083 -0.00097 0.00021 0.00076 -0.00009 0.00037 -0.00028 -0.00003 0.00041 -0.00039 -0.00011 -0.00015 0.00027 -0.00008 -0.00031 0.00039 0.00064 0.00036 0.00049 0.00021 0.00334 -0.00157 0.00350 -0.00142 -0.00019 -0.00003 -0.00034 -0.00018 -0.00011 0.00039 0.00018 0.00068 -0.00010 0.00002 -0.00039 -0.00027 -0.00194 0.00280 -0.00451 0.00022 -0.00320 0.00153 -0.00158 -0.00168 0.00057 0.00047 -0.00052 -0.00062 0.00004 0.00015 -0.00046 -0.00036 0.00006 0.00010 -0.00010 -0.00007 -0.00002 0.00006 -0.00015 -0.00006 0.00004 -0.00004 0.00001 -0.00007 3.56722 3.56746 3.39933 3.42294 2.37286 2.70574 2.80340 2.67847 2.78203 2.67943 2.95889 2.82589 2.58457 2.65990 2.06849 2.66600 2.06558 2.67497 2.06792 2.06927 2.12552 2.09825 2.05941 2.07856 2.07070 2.13392 1.89006 1.85625 1.90818 1.85603 1.90804 2.03980 2.14939 2.08650 2.04729 2.04711 2.08333 2.15275 2.03172 2.12901 2.12245 2.10380 2.05852 2.12086 2.10460 2.08507 2.09352 2.08366 2.09941 2.10012 2.10536 2.08358 2.09425 -0.00011 3.14149 3.14158 -0.00001 -3.14121 0.00051 0.00029 -3.14118 -0.00002 3.14157 -3.14152 0.00007 3.14150 -0.00016 -0.00010 3.14142 0.00003 -3.14157 -3.14156 0.00003 1.00524 -2.13647 -1.00665 2.13482 3.14107 -0.00065 -1.03270 2.10906 1.03360 -2.10782 -3.14134 0.00042 0.00009 3.14151 -3.14143 -0.00001 0.00003 -3.14157 -3.14156 0.00003 -0.00002 3.14158 3.14158 -0.00001 -0.00001 3.14158 3.14159 -0.00001 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000782 0.000200 0.005149 0.001216 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.651224e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 1 2 3 4 5 6 6 6 7 7 8 8 10 12 12 13 13 14 14 15 8 8 11 10 9 7 9 12 10 13 9 11 11 14 16 15 17 15 18 19 1.8895 1.8897 1.8004 1.8131 1.2562 1.4319 1.4828 1.4174 1.4719 1.418 1.564 1.4936 1.3673 1.4072 1.0947 1.4106 1.0929 1.4153 1.0942 1.0949 -DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0008|-DE/DX = -0.0006|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = 0.0008|-DE/DX = 0.0006|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-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 7 7 9 6 6 10 1 1 1 2 2 9 5 5 6 4 4 7 3 3 8 6 6 14 7 7 15 12 12 15 13 13 14 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 9 12 12 10 13 13 2 9 11 9 11 11 6 8 8 7 11 11 8 10 10 14 16 16 15 17 17 15 18 18 14 19 19 121.7701 120.2171 118.0128 119.0201 118.6281 122.3518 108.1655 106.3522 109.356 106.3399 109.3497 116.9339 123.0943 119.5846 117.3206 117.3211 119.2877 123.3912 116.4647 121.9713 121.564 120.5443 117.9232 121.5325 120.5864 119.4418 119.9718 119.3912 120.296 120.3128 120.6329 119.3983 119.9689 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0004|-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 = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0004|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 9 9 12 12 7 7 12 12 7 7 9 9 6 6 13 13 6 6 10 10 1 1 2 2 11 11 1 1 2 2 9 9 4 4 7 7 6 6 16 16 7 7 17 17 12 12 18 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 13 13 13 13 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 10 13 10 13 5 8 5 8 14 16 14 16 4 11 4 11 15 17 15 17 5 6 5 6 5 6 3 10 3 10 3 10 3 8 3 8 15 18 15 18 14 19 14 19 13 19 13 -0.0431 179.9733 179.9713 -0.0124 -180.1697 0.1191 -0.1838 -179.895 0.0098 180.0005 -179.9764 0.0143 180.0008 -0.0314 -0.0162 179.9516 0.0074 -180.0 -179.9757 0.0169 57.7071 -122.5711 -57.4184 122.3034 180.1533 -0.1249 -59.0787 120.9366 59.1886 -120.796 -179.9557 0.0596 0.003 179.9868 -179.9642 0.0196 -0.002 -180.0043 -179.9923 0.0054 0.0003 179.9957 180.0078 0.0031 -0.0031 180.0016 179.9992 -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 = -0.0001|-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 = 0.0002|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.9183999999999 AuxInfo=1/0/N:15,14,13,12,7,6,10,11,9,8,4,3,1,2,5/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:19ClClClClO1C3C3CC3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s1s2;s5s6s8;s4s7;s3s8s10;s6;s7;s12;s13s14;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.860663 0.000000 3.265335 3.265923 0.000000 5.111701 5.111682 3.059529 0.000000 2.986942 2.987180 5.089938 5.826033 0.000000 3.805035 3.803540 4.590647 4.032650 2.380404 0.000000 4.243403 4.242369 4.049978 2.725011 3.647420 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74385 1.22399 0.97471 1.01063 1.09028 0.91685 1.79722 1.80170 1.78914 0.22759 0.22706 0.22832 0.85535 0.91450 0.75195 0.81089 0.88922 0.58753 0.74385 1.22399 0.97471 1.01063 1.09027 0.91689 1.79725 1.80170 1.78911 0.22759 0.22706 0.22832 0.85574 0.91449 0.75155 0.81157 0.88917 0.58694 0.74383 1.22401 0.97477 1.00928 1.09528 0.91266 1.78874 1.79791 1.80197 0.22781 0.22693 0.22722 0.75314 0.87149 0.91535 0.60161 0.77790 0.92458 0.74382 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0.11758 -0.00656 0.22612 0.50938 0.20599 0.51200 0.22568 0.51635 0.23541 0.51618 0.23974 -4.4325 -2.0425 -0.0010 4.8804 -103.1174 -116.8730 -114.0434 -2.4716 0.0027 -0.0084 8.2272 -5.5284 -2.6988 -2.4716 0.0027 -0.0084 -221.7881 26.0196 0.0242 -76.5831 14.4416 -0.0013 -44.7225 21.0973 -0.0093 0.0154 -2938.9363 -1960.7917 -410.7205 -23.7241 0.1747 -31.2181 0.0914 0.0646 0.1696 -801.7606 -613.2209 -393.8674 0.0269 0.0230 6.8407 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.9183999999999 AuxInfo=1/0/N:15,14,13,12,7,6,10,11,9,8,4,3,1,2,5/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:19ClClClClO1C3C3CC3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s1s2;s5s6s8;s4s7;s3s8s10;s6;s7;s12;s13s14;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.060636 0.000000 3.370752 3.372087 0.000000 5.289038 5.288013 3.207993 0.000000 3.121222 3.118318 5.246916 5.995050 0.000000 3.911990 3.909498 4.721411 4.145908 2.410577 0.000000 4.347050 4.344666 4.171081 2.811331 3.700451 1.431864 0.000000 1.889523 1.889669 2.805151 4.166866 2.442169 2.602601 2.959524 0.000000 2.771359 2.771262 4.250010 4.738985 1.256218 1.482787 2.546491 1.564002 0.000000 3.835522 3.834400 2.778078 1.813081 4.182502 2.502329 1.471924 2.497661 2.926743 0.000000 2.769814 2.769834 1.800372 2.753585 3.749636 2.921133 2.500263 1.493594 2.606368 1.367302 0.000000 5.026765 5.023307 6.138708 5.278805 2.841374 1.417375 2.470219 3.897420 2.486320 3.805920 4.338371 0.000000 5.696526 5.693383 5.305092 3.090594 4.860795 2.450834 1.418006 4.377525 3.826206 2.532013 3.791160 2.824666 0.000000 6.225949 6.221932 6.950301 5.427787 4.248248 2.452830 2.853253 5.055429 3.789230 4.324746 5.185208 1.407190 2.455042 0.000000 6.500912 6.497046 6.589502 4.496012 5.076418 2.822118 2.456831 5.240298 4.304136 3.819282 4.956954 2.436816 1.410574 1.415296 0.000000 5.140928 5.137689 6.729404 6.250465 2.481256 2.158816 3.447594 4.202737 2.648576 4.660283 4.956130 1.094693 3.918929 2.188557 3.441530 0.000000 6.291747 6.288811 5.368197 2.605083 5.828043 3.442980 2.174571 5.004142 4.715171 2.758335 4.122114 3.917566 1.092920 3.443173 2.173597 5.011847 0.000000 7.122877 7.118571 8.030670 6.483212 4.906448 3.445153 3.947471 6.028627 4.660753 5.418959 6.255504 2.175099 3.445978 1.094226 2.182582 2.531723 4.345832 0.000000 7.549447 7.545326 7.473783 5.062269 6.149544 3.917054 3.443237 6.305533 5.399057 4.698384 5.920412 3.430254 2.169092 2.179494 1.094949 4.352812 2.494064 2.514536 0.000000 0.5024790 0.3625453 0.2438881 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= 182 182 182 182 182 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 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= 6555 NPrTT= 31698 LenC2= 5662 LenP2D= 17923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.73D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 182 182 182 182 182 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -2297.70616008827 -2297.11067734460 0.595482743662 -2297.78733203863 -0.676654694023 -2297.86323249441 -0.075900455786 -2297.92710985383 -0.063877359411 -2297.94106182102 -0.013951967192 -2297.94293565124 -0.001873830220 -2297.94322635598 -0.000290704739 -2297.94324304860 -0.000016692620 -2297.94324602497 -0.000002976375 -2297.94351550102 -0.000269476047 -2297.94351581432 -0.000000313300 -2297.94351553374 0.000000280577 -2297.94351593337 -0.000000399626 -2297.94351595184 -0.000000018473 -2297.94351595388 -0.000000002038 -2297.94351595402 -0.000000000137 -2297.94351595400 0.000000000020 -2297.94351595401 -0.000000000019 -2297.94351595 19 2.291814014334e+03 -8.356688250356e+03 2.308172507631e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242593. IVT= 129168 IEndB= 129168 NGot= 939524096 MDV= 774765344 LenX= 774765344 LenY= 774728803 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= 18145 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.74386414e+00 -8.03567987e-01 -4.11515318e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.024468644 0.012091554 0.045281684 0.024377606 0.012080760 -0.045326233 0.044808975 -0.024700224 -0.000023219 -0.005755549 -0.048990881 0.000015740 -0.000526028 0.080552035 0.000072063 0.003573080 0.007832967 0.000041133 0.010728868 -0.004442571 0.000004772 -0.034175169 -0.018808871 0.000078195 -0.008969826 -0.071409725 -0.000156962 -0.013444974 0.031064829 -0.000000359 -0.019613575 0.022062812 0.000016583 -0.002513432 0.011297315 0.000006504 -0.006085023 -0.009088341 0.000000535 -0.008455729 0.010184449 -0.000018011 -0.008251111 -0.008222895 0.000009174 0.001781356 -0.000898532 0.000004464 0.002446490 -0.000857152 -0.000005763 -0.002550054 0.001410200 0.000000706 -0.001844548 -0.001157728 -0.000001006 0.080552035 0.021621270 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2297.96852434867 -2297.96879651452 -0.000272165849 -2297.96876586959 0.000030644926 -2297.96880339611 -0.000037526521 -2297.96880354066 -0.000000144550 -2297.96894445957 -0.000140918907 -2297.96894469192 -0.000000232350 -2297.96894424999 0.000000441928 -2297.96894484563 -0.000000595640 -2297.96894486170 -0.000000016072 -2297.96894486369 -0.000000001982 -2297.96894486392 -0.000000000237 -2297.96894486390 0.000000000024 -2297.96894486390 0.000000000000 -2297.96894486 14 2.290579068722e+03 -8.276566292469e+03 2.268912168007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=168242593. IVT= 129168 IEndB= 129168 NGot= 939524096 MDV= 774765344 LenX= 774765344 LenY= 774728803 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= 18145 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.740687 -100.733969 -100.720721 -100.720690 -18.792704 -10.059342 -10.034334 -10.015758 -10.012495 -9.976207 -9.961511 -9.950985 -9.948280 -9.947828 -9.946168 -9.219553 -9.212699 -9.199085 -9.199054 -7.045680 -7.039196 -7.031640 -7.030764 -7.025781 -7.025750 -7.024662 -7.023694 -7.011183 -7.011151 -7.010329 -7.010298 -0.993050 -0.874281 -0.834600 -0.818410 -0.793841 -0.758499 -0.754740 -0.726391 -0.701156 -0.660315 -0.602273 -0.596896 -0.557867 -0.518909 -0.496124 -0.474998 -0.449331 -0.445562 -0.427425 -0.423541 -0.415336 -0.407610 -0.391637 -0.389336 -0.381868 -0.357065 -0.342880 -0.342332 -0.319024 -0.314495 -0.299700 -0.290751 -0.286532 -0.277911 -0.275792 -0.273134 -0.267152 -0.243924 -0.237800 -0.155198 -0.101782 -0.097843 -0.059098 -0.054298 -0.040298 -0.011382 0.016184 0.079142 0.093303 0.103929 0.111364 0.120623 0.129411 0.154140 0.175063 0.185780 0.192372 0.210753 0.220630 0.227953 0.245793 0.264555 0.267710 0.277072 0.286876 0.309695 0.317557 0.321738 0.327831 0.327876 0.339674 0.343027 0.350533 0.359036 0.362106 0.378914 0.384307 0.402105 0.406531 0.423506 0.430193 0.445890 0.456589 0.471224 0.476108 0.493465 0.521825 0.531312 0.554019 0.572377 0.577154 0.584389 0.606810 0.614408 0.622078 0.643197 0.651489 0.668167 0.674505 0.684224 0.688447 0.700511 0.719705 0.733001 0.749784 0.778169 0.807119 0.820639 0.838298 0.854585 0.871902 0.896227 0.934098 0.943894 0.962000 0.973548 0.994773 1.036907 1.081766 1.102984 1.127809 1.149769 1.177245 1.208697 1.262870 1.290987 1.434619 1.674224 5.825019 5.826951 5.853438 5.855210 5.859109 5.884684 5.894295 5.902011 5.907465 5.910946 5.922433 5.973634 8.676436 8.681667 8.742503 8.908622 22.224994 22.424935 22.514174 22.527886 22.540377 22.594964 22.640291 22.654845 22.710173 22.744266 41.518530 217.555811 217.566716 217.633732 217.823522 137.016813 137.016840 137.016975 137.016975 29.116376 15.959302 15.954622 15.954698 15.955088 15.953412 15.952341 15.955491 15.953988 15.954071 15.955489 21.398351 21.398507 21.398772 21.398773 20.478881 20.478519 20.497761 20.498180 20.478904 20.478905 20.498071 20.498780 20.497948 20.497959 20.498954 20.498962 2.610163 1.942558 2.074394 2.104624 2.877950 3.152909 2.014438 1.797520 2.133553 2.195615 1.780579 1.736645 1.678905 1.246362 1.798476 1.748236 1.474063 1.639133 1.676891 1.640089 1.745998 2.135855 2.077153 1.386493 1.534291 1.554586 1.547860 1.601268 2.182672 2.255415 2.369138 2.427300 1.733209 2.365133 2.577991 2.484496 1.534896 2.421891 1.802080 2.018369 1.624021 2.797343 1.856870 2.798552 1.816787 3.035248 2.138630 1.445325 2.038848 1.182689 1.374341 2.135915 1.633115 1.658028 1.222227 1.993363 1.275622 1.353522 1.260179 1.310757 1.878551 1.943114 1.368881 1.374796 1.787684 1.856336 1.881703 1.718137 1.812432 1.538196 2.225361 1.558917 1.724447 2.172884 1.541561 1.978392 2.241496 2.165050 1.659250 2.490322 1.879274 2.224593 3.015156 2.369276 1.695760 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9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 0.74388 1.22396 0.97503 1.01093 1.09443 0.92228 1.79685 1.80168 1.78776 0.22802 0.22740 0.22892 0.84558 0.91003 0.72815 0.83985 0.91873 0.63582 0.74388 1.22396 0.97503 1.01093 1.09443 0.92231 1.79691 1.80169 1.78770 0.22802 0.22740 0.22892 0.84631 0.91005 0.72735 0.84092 0.91875 0.63480 0.74386 1.22398 0.97514 1.00955 1.09880 0.91601 1.78693 1.79763 1.80232 0.22840 0.22730 0.22745 0.72424 0.86332 0.91669 0.62636 0.81158 0.94339 0.74385 1.22399 0.97510 1.00940 1.09676 0.92291 1.80396 1.78094 1.80217 0.22680 0.22901 0.22757 0.94338 0.64590 0.91353 0.93624 0.54061 0.95653 1.13258 0.85907 0.98346 0.86563 1.34530 1.05856 0.95052 0.41736 0.19783 0.32783 1.17431 0.81380 0.75007 0.48582 0.90766 0.90692 0.80511 0.00326 -0.23226 0.23764 1.17434 0.81377 0.75498 0.44834 0.90820 0.91367 0.78375 -0.17366 -0.32269 0.19516 1.17470 0.81362 0.70142 1.07105 0.82691 0.88653 0.72698 0.19694 0.13211 0.15192 1.17459 0.81369 0.78875 0.30182 0.90518 0.86683 0.69780 0.06740 0.05097 0.17435 1.17445 0.81378 0.73535 0.74302 0.94145 0.76423 0.83638 -0.00033 -0.03229 0.25272 1.17440 0.81391 0.73071 0.63823 0.83669 0.84992 0.86206 -0.10595 -0.10984 0.23687 1.17441 0.81397 0.75848 0.56476 0.91385 0.96933 0.71904 0.03467 0.18133 0.20479 1.17437 0.81400 0.75401 0.55181 0.90588 0.96052 0.74886 0.02171 0.19034 0.23538 1.17441 0.81413 0.75677 0.53772 0.94175 0.92019 0.74408 0.10236 0.00380 0.23425 1.17444 0.81410 0.76039 0.53866 0.94419 0.92447 0.72578 0.11489 -0.00622 0.22821 0.50849 0.20220 0.51060 0.22537 0.51377 0.23789 0.51405 0.24189 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 Cl O C C C C C C C C C C H H H H 0.080714 0.080654 0.077056 0.021373 -0.138120 0.147677 0.504126 -0.682186 0.158625 -0.228763 0.072987 -0.334623 -0.356880 -0.229472 -0.218910 0.289312 0.264033 0.248335 0.244061 0.00000 -2.01574516e+00 -8.10390584e-01 1.22833583e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.1235 -2.0598 0.0031 5.5221 -102.9356 -117.9632 -114.7938 -2.6193 0.0082 0.0090 8.9619 -6.0656 -2.8963 -2.6193 0.0082 0.0090 -235.9272 27.4583 0.0067 -80.7618 15.0730 -0.0073 -47.0331 22.2429 0.0220 0.0117 -3041.3515 -2055.0031 -454.0735 -25.8377 0.1466 -28.3384 0.3411 -0.0685 0.2621 -836.0428 -641.9240 -418.1810 0.1190 0.0085 9.3659 0 -2297.9689449 5.063E-9 3.884E-4 6.6629638,-4.5096597,-2.1533041,-1.9473742,0.0061274,0.0066832 C01 [X(C10H4Cl4O1)] -2.0157452 -0.8103906 0.0012283 @ -0.000201335 -0.000140667 -0.000154608 -0.000194542 -0.000177624 0.000179430 -0.000616711 0.000489274 -0.000000998 -0.000197891 0.000625557 0.000007881 0.000052705 -0.000412092 0.000242092 -0.000426245 -0.000257197 0.000173278 -0.000118548 0.000172945 0.000017325 0.001062185 0.000804093 0.000098250 -0.000151918 0.001015920 -0.000565335 -0.000375939 -0.001171082 -0.000015966 0.000957591 -0.000846955 0.000018885 0.000338888 0.000277475 0.000027794 0.000395240 -0.000145788 -0.000015703 -0.000255509 0.000048427 -0.000012753 -0.000169304 -0.000091228 0.000001055 -0.000028469 -0.000066500 -0.000001245 -0.000015630 -0.000117091 -0.000001393 -0.000036164 0.000053317 -0.000003035 -0.000018402 -0.000060784 0.000005044 277.9183999999999 AuxInfo=1/0/N:15,14,13,12,7,6,10,11,9,8,4,3,1,2,5/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:19ClClClClO1C3C3CC3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s1s2;s5s6s8;s4s7;s3s8s10;s6;s7;s12;s13s14;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000287235 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C10H4Cl4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.9183999999999 0 1 AuxInfo=1/0/N:15,14,13,12,7,6,10,11,9,8,4,3,1,2,5/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:19ClClClClO1C3C3CC3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s1s2;s5s6s8;s4s7;s3s8s10;s6;s7;s12;s13s14;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27608.inp" -scrdir="/scratch/" chk=000287235-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000287235 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 35 35 35 35 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 3 3 3 3 0 0 0 0 0 0 0 0 0 0 0 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| 0.001128 0.000396 0.005228 0.001746 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.903082e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1419.1060863341 190 424 190 70 70 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 0 277.9183999999999 AuxInfo=1/0/N:15,14,13,12,7,6,10,11,9,8,4,3,1,2,5/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:19ClClClClO1C3C3CC3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s1s2;s5s6s8;s4s7;s3s8s10;s6;s7;s12;s13s14;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 3.060636 0.000000 3.370752 3.372087 0.000000 5.289038 5.288013 3.207993 0.000000 3.121222 3.118319 5.246916 5.995050 0.000000 3.911989 3.909498 4.721410 4.145909 2.410576 0.000000 4.347050 4.344666 4.171080 2.811331 3.700451 1.431864 0.000000 1.889523 1.889669 2.805152 4.166866 2.442169 2.602601 2.959525 0.000000 2.771359 2.771262 4.250010 4.738985 1.256218 1.482787 2.546492 1.564002 0.000000 3.835522 3.834401 2.778078 1.813081 4.182503 2.502329 1.471924 2.497662 2.926743 0.000000 2.769813 2.769834 1.800372 2.753586 3.749637 2.921133 2.500264 1.493594 2.606368 1.367302 0.000000 5.026766 5.023308 6.138708 5.278805 2.841374 1.417376 2.470219 3.897421 2.486320 3.805920 4.338372 0.000000 5.696526 5.693383 5.305092 3.090594 4.860795 2.450835 1.418006 4.377526 3.826207 2.532013 3.791160 2.824667 0.000000 6.225949 6.221932 6.950301 5.427787 4.248248 2.452831 2.853253 5.055429 3.789230 4.324746 5.185208 1.407189 2.455042 0.000000 6.500911 6.497046 6.589501 4.496012 5.076418 2.822118 2.456831 5.240298 4.304136 3.819281 4.956955 2.436816 1.410574 1.415296 0.000000 5.140928 5.137689 6.729403 6.250465 2.481255 2.158815 3.447593 4.202737 2.648576 4.660283 4.956129 1.094692 3.918929 2.188556 3.441531 0.000000 6.291746 6.288811 5.368196 2.605083 5.828043 3.442981 2.174570 5.004142 4.715171 2.758334 4.122114 3.917566 1.092920 3.443173 2.173596 5.011847 0.000000 7.122877 7.118571 8.030670 6.483212 4.906448 3.445153 3.947471 6.028628 4.660753 5.418959 6.255505 2.175099 3.445978 1.094226 2.182583 2.531724 4.345832 0.000000 7.549447 7.545326 7.473783 5.062269 6.149544 3.917054 3.443236 6.305534 5.399057 4.698384 5.920413 3.430255 2.169091 2.179494 1.094949 4.352812 2.494064 2.514536 0.000000 C10H4Cl4O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.9183999999999 AuxInfo=1/0/N:15,14,13,12,7,6,10,11,9,8,4,3,1,2,5/E:(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,15.1/rA:19ClClClClO1C3C3CC3C3C3C3C3C3C3HHHH/rB:;;;;;s6;s1s2;s5s6s8;s4s7;s3s8s10;s6;s7;s12;s13s14;s12;s13;s14;s15;/rC:;;;;;;;;;;;;;;;;;;; 0.5024790 0.3625453 0.2438881 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= 6555 NPrTT= 31698 LenC2= 5662 LenP2D= 17923. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 190 RedAO= T EigKep= 3.73D-04 NBF= 190 NBsUse= 190 1.00D-06 EigRej= -1.00D+00 NBFU= 190 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= 181 181 182 182 182 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -2297.73701709054 -2296.95375344832 0.783263642215 -2297.65678842070 -0.703034972378 -2297.90913993021 -0.252351509513 -2297.93197364808 -0.022833717871 -2297.96398511807 -0.032011469989 -2297.96777731023 -0.003792192155 -2297.96859753123 -0.000820220997 -2297.96863689971 -0.000039368488 -2297.96865967769 -0.000022777978 -2297.96866130745 -0.000001629761 -2297.96892966964 -0.000268362185 -2297.96892914421 0.000000525430 -2297.96892953464 -0.000000390430 -2297.96893007837 -0.000000543729 -2297.96893018944 -0.000000111076 -2297.96893019579 -0.000000006344 -2297.96893019598 -0.000000000198 -2297.96893019603 -0.000000000044 -2297.96893019601 0.000000000023 -2297.96893020 20 2.290579142205e+03 -8.276566398799e+03 2.268912240064e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=168242897. IVT= 129472 IEndB= 129472 NGot= 939524096 MDV= 774765040 LenX= 774765040 LenY= 774728499 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= 18145 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= 939523712 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=168119504. 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= 18145 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= 1.40D-14 1.67D-09 XBig12= 7.63D+02 1.52D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 1.40D-14 1.67D-09 XBig12= 1.37D+02 2.40D+00. 57 vectors produced by pass 2 Test12= 1.40D-14 1.67D-09 XBig12= 9.73D-01 1.48D-01. 57 vectors produced by pass 3 Test12= 1.40D-14 1.67D-09 XBig12= 1.79D-03 4.65D-03. 55 vectors produced by pass 4 Test12= 1.40D-14 1.67D-09 XBig12= 1.89D-06 1.43D-04. 22 vectors produced by pass 5 Test12= 1.40D-14 1.67D-09 XBig12= 2.11D-10 1.63D-06. 3 vectors produced by pass 6 Test12= 1.40D-14 1.67D-09 XBig12= 5.66D-14 3.46D-08. 1 vectors produced by pass 7 Test12= 1.40D-14 1.67D-09 XBig12= 3.13D-16 2.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 309 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 157.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 223.295 -0.511 165.145 -0.019 0.000 84.352 476.435 -26.458 359.457 -0.050 -0.054 158.867 (Enter /mnt/data/applications/G09/g09/l716.exe) PT989.100S 2018-04-15T15:19:33.000+02:00 -100.74068 -100.73399 -100.72071 -100.72068 -18.79271 -10.05934 -10.03434 -10.01576 -10.01250 -9.97620 -9.96151 -9.95098 -9.94827 -9.94783 -9.94617 -9.21955 -9.21271 -9.19908 -9.19905 -7.04567 -7.03921 -7.03163 -7.03076 -7.02578 -7.02574 -7.02468 -7.02371 -7.01118 -7.01114 -7.01032 -7.01029 -0.99305 -0.87428 -0.83460 -0.81841 -0.79385 -0.75850 -0.75474 -0.72639 -0.70116 -0.66032 -0.60227 -0.59690 -0.55787 -0.51891 -0.49612 -0.47500 -0.44933 -0.44556 -0.42742 -0.42354 -0.41534 -0.40761 -0.39164 -0.38933 -0.38187 -0.35706 -0.34288 -0.34233 -0.31903 -0.31449 -0.29969 -0.29075 -0.28653 -0.27791 -0.27579 -0.27313 -0.26715 -0.24393 -0.23780 -0.15520 -0.10178 -0.09785 -0.05910 -0.05430 -0.04030 -0.01139 0.01619 0.07915 0.09330 0.10393 0.11136 0.12063 0.12941 0.15413 0.17506 0.18578 0.19237 0.21076 0.22063 0.22794 0.24580 0.26456 0.26769 0.27708 0.28690 0.30971 0.31756 0.32173 0.32784 0.32787 0.33968 0.34304 0.35055 0.35905 0.36210 0.37896 0.38431 0.40212 0.40652 0.42351 0.43021 0.44591 0.45659 0.47125 0.47611 0.49348 0.52182 0.53133 0.55402 0.57238 0.57715 0.58439 0.60681 0.61437 0.62208 0.64319 0.65150 0.66817 0.67449 0.68422 0.68842 0.70052 0.71969 0.73302 0.74979 0.77816 0.80710 0.82062 0.83830 0.85459 0.87185 0.89619 0.93411 0.94389 0.96200 0.97350 0.99478 1.03691 1.08179 1.10296 1.12780 1.14978 1.17722 1.20870 1.26287 1.29099 1.43463 1.67421 5.82500 5.82691 5.85342 5.85520 5.85911 5.88470 5.89429 5.90203 5.90748 5.91092 5.92242 5.97359 8.67644 8.68167 8.74249 8.90861 22.22499 22.42493 22.51417 22.52789 22.54038 22.59496 22.64029 22.65485 22.71018 22.74427 41.51853 217.55582 217.56672 217.63373 217.82352 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 Cl O C C C C C C C C C C H H H H 0.080686 0.080625 0.077062 0.021369 -0.138090 0.147504 0.504393 -0.681824 0.158432 -0.228757 0.072824 -0.334571 -0.356994 -0.229482 -0.218902 0.289286 0.264053 0.248327 0.244057 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 Cl Cl Cl Cl O C C C C C C C C C C 0.080686 0.080625 0.077062 0.021369 -0.138090 0.147504 0.504393 -0.681824 0.158432 -0.228757 0.072824 -0.045284 -0.092940 0.018846 0.025155 0.00000 -2.06991991e+00 6.59438997e-01 -1.00344923e-03 2.23294769e+02 -5.10539264e-01 1.65145384e+02 -1.94273925e-02 -6.46322671e-05 8.43522015e+01 -7.5655 -0.0027 -0.0019 0.0005 3.4909 6.4000 12.4684 56.7050 106.7565 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 12.3391 56.6994 106.7458 140.1752 167.2549 171.2483 194.2216 214.4667 225.6963 229.3876 316.2432 321.5066 344.7312 361.0022 370.6342 423.7797 491.8201 514.1340 577.4666 605.4079 645.3524 645.8980 658.7035 705.5220 773.0902 775.7718 798.7925 825.4793 908.3693 921.2537 987.5264 998.2674 1010.7330 1050.6708 1109.1980 1151.4100 1181.4577 1234.7259 1256.2865 1288.1499 1391.2483 1436.0566 1471.0622 1565.5008 1578.5045 1602.2021 1614.2864 3145.3059 3157.6061 3171.9343 3182.2257 14.3694 17.8660 4.7887 12.3903 23.8878 14.5510 21.6741 29.8311 8.5893 8.3015 18.1762 14.3913 14.0684 13.0336 6.9359 3.6619 6.4442 8.4431 5.8245 8.6691 8.3618 7.2645 11.0065 4.6256 9.0361 2.0280 2.2932 8.1685 1.4275 8.4343 1.3834 8.8834 1.3675 2.1079 2.1849 6.3631 1.0738 2.5474 3.7201 1.7862 10.7219 2.3522 2.5912 7.4003 9.0829 8.8847 8.5452 1.0867 1.0909 1.0957 1.0986 0.0013 0.0338 0.0321 0.1434 0.3937 0.2514 0.4817 0.8084 0.2578 0.2574 1.0710 0.8765 0.9850 1.0008 0.5614 0.3875 0.9184 1.3149 1.1444 1.8721 2.0518 1.7856 2.8137 1.3566 3.1819 0.7191 0.8621 3.2795 0.6940 4.2175 0.7949 5.2158 0.8231 1.3710 1.5838 4.9702 0.8831 2.2882 3.4593 1.7463 12.2274 2.8580 3.3038 10.6857 13.3341 13.4377 13.1200 6.3341 6.4081 6.4950 6.5545 0.4899 0.9218 0.0609 0.0290 0.8023 0.5110 0.0893 0.1607 0.8632 0.1361 3.5605 0.1229 6.4938 6.7474 0.0738 0.3842 22.1945 1.8770 28.9879 21.6442 7.8682 86.5306 82.4961 12.0460 39.5590 15.1363 82.5377 7.5586 0.0618 16.7657 4.3577 4.6198 0.1018 1.5558 0.0439 100.6541 0.0388 64.4439 43.5674 37.6054 12.1168 11.9316 20.1304 12.4584 160.9404 19.2794 11.6315 3.5842 3.0130 7.8509 12.3935 17 17 17 17 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 0.28 -0.03 0.13 -0.28 0.03 0.13 0.00 0.00 -0.14 0.00 0.00 -0.02 0.00 0.00 -0.48 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.10 0.00 0.00 -0.23 0.00 0.00 -0.05 0.00 0.00 -0.12 0.00 0.00 0.05 0.00 0.00 0.19 0.00 0.00 0.21 0.00 0.00 0.29 0.00 0.00 -0.02 0.00 0.00 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