Gaussian 09 GINC-KIMIK2019 CBGUSER 000022466 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 151.5267 0 1 AuxInfo=1/0/N:9,7,5,4,6,8,10,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCCCC3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s7;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13871.inp" -scrdir="/scratch/" chk=000022466.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000022466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 8 10 10 5 6 11 12 7 13 14 8 15 16 9 17 18 19 20 21 22 23 1.7441 1.4209 1.3761 1.2276 1.5312 1.5279 1.0971 1.0971 1.5293 1.0971 1.0972 1.523 1.097 1.097 1.5213 1.0961 1.096 1.0963 1.0963 1.0945 1.0946 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 8 5 5 5 6 6 11 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 9 9 17 2 2 2 6 6 19 7 7 7 21 21 22 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 6 19 20 19 20 20 21 22 23 22 23 23 2 3 3 116.4738 113.4314 108.9246 109.0255 109.2885 109.2017 106.7527 113.4237 109.1565 108.8323 109.185 109.3005 106.7251 111.521 110.1708 110.2107 109.5132 109.3692 105.8966 111.3607 109.7854 109.7841 109.1266 109.4306 107.2601 108.864 109.407 109.4573 109.9688 109.985 109.144 110.2348 110.9844 111.0228 108.0997 108.0675 108.3262 112.8299 124.345 122.8251 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 10 10 10 3 8 8 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 18 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 19 20 1 1 3 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 2 19 20 2 19 20 2 19 20 21 22 23 21 22 23 21 22 23 -179.9975 59.8036 -59.7487 179.9795 179.983 0.0035 -178.9876 -57.0075 59.1193 59.0626 -178.9573 -62.8304 -57.076 64.9041 -178.9691 -178.663 59.5088 -56.9901 -56.9162 -178.7444 64.7567 59.5237 -62.3045 -178.8034 -177.0292 -56.0591 61.6189 61.0066 -178.0233 -60.3453 -55.3975 65.5726 -176.7494 -179.3602 -59.5091 60.7175 -57.1524 62.6987 -177.0747 58.4807 178.3318 -61.4416 -179.863 -60.1266 60.4162 58.782 178.5184 -60.9388 -58.3053 61.4311 -178.0261 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 123 138 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 23 23 23 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= 4095 NPrTT= 19949 LenC2= 3613 LenP2D= 12096. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.33D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 123 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00287 0.00357 0.00395 0.00460 0.00480 0.01411 0.02008 0.03474 0.03555 0.03557 0.03636 0.03738 0.04794 0.04827 0.04856 0.04905 0.04927 0.05528 0.05548 0.05602 0.08163 0.08312 0.08384 0.08426 0.10805 0.12048 0.12181 0.12245 0.12275 0.13528 0.14409 0.15987 0.16015 0.16151 0.20793 0.21921 0.21942 0.21973 0.22673 0.23363 0.26064 0.26757 0.29372 0.29544 0.29881 0.30057 0.31935 0.33037 0.33999 0.34005 0.34008 0.34012 0.34027 0.34093 0.34112 0.34124 0.34201 0.34277 0.34284 0.34726 0.39188 0.47469 0.95919 RFO step: Lambda=-8.81064608D-07. 1 2 3 0.00144657 0.00000232 0.00000000 0.00000186 0.00000025 0.00000025 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3.50845 2.86430 2.57839 2.32921 2.92075 2.92586 2.09696 2.09702 2.92090 2.09695 2.09702 2.88103 2.09053 2.09057 2.91737 2.09583 2.09587 2.08824 2.08825 2.08858 2.09053 2.09054 2.00939 1.96186 1.90538 1.90535 1.91498 1.91539 1.85795 1.97369 1.90869 1.90865 1.90669 1.90684 1.85554 1.94264 1.91747 1.91723 1.90785 1.90780 1.86935 1.96830 1.90609 1.90616 1.91211 1.91241 1.85533 1.85924 1.87997 1.87960 1.96809 1.96805 1.90430 1.94525 1.93738 1.93744 1.88136 1.88124 1.87843 1.87873 2.15021 2.25423 3.13989 1.02404 -1.02769 -3.13584 -3.13940 -0.00357 3.13731 -1.01702 1.00830 1.00822 3.13707 -1.12079 -1.01628 1.11257 3.13790 3.13703 1.02136 -1.03071 -1.02253 -3.13820 1.09292 1.01314 -1.10253 3.12859 3.13900 -1.01392 1.00830 1.00903 3.13929 -1.12168 -1.01416 1.11610 3.13832 3.13730 -1.08727 1.07916 -1.02460 1.03402 -3.08274 1.01635 3.07497 -1.04178 -3.14079 -1.04339 1.04511 1.01552 3.11293 -1.08176 -1.01361 1.08379 -3.11090 -0.00012 -0.00001 -0.00004 0.00028 0.00004 0.00002 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 0.00009 0.00003 0.00004 0.00003 0.00003 0.00004 0.00003 0.00004 0.00007 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00031 -0.00017 0.00014 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00055 0.00018 0.00021 -0.00014 -0.00009 -0.00009 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00003 -0.00004 -0.00005 -0.00009 0.00003 0.00006 0.00005 0.00004 -0.00006 0.00001 0.00000 -0.00029 -0.00011 0.00007 0.00000 -0.00011 0.00007 0.00008 -0.00018 0.00014 -0.00010 0.00012 0.00005 -0.00001 -0.00011 -0.00017 -0.00010 0.00012 0.00008 0.00019 0.00007 -0.00007 0.00001 -0.00003 0.00014 -0.00012 -0.00031 -0.00009 0.00002 0.00021 0.00026 -0.00013 -0.00006 -0.00006 0.00011 0.00006 0.00001 -0.00007 -0.00038 0.00016 0.00022 0.00011 0.00008 0.00026 -0.00452 -0.00247 0.00205 -0.00112 -0.00099 -0.00098 -0.00095 -0.00082 -0.00082 -0.00109 -0.00096 -0.00096 -0.00056 -0.00052 -0.00060 -0.00062 -0.00058 -0.00066 -0.00054 -0.00051 -0.00059 -0.00214 -0.00219 -0.00237 -0.00228 -0.00233 -0.00251 -0.00236 -0.00241 -0.00259 -0.00003 -0.00021 -0.00001 -0.00023 -0.00041 -0.00021 0.00011 -0.00007 0.00014 0.00032 0.00032 0.00028 0.00039 0.00039 0.00035 0.00048 0.00048 0.00044 -0.00119 -0.00044 -0.00033 0.00035 0.00016 0.00011 0.00005 0.00003 0.00005 0.00002 0.00005 0.00011 0.00009 0.00011 0.00023 -0.00002 -0.00005 -0.00004 -0.00003 0.00013 0.00001 0.00003 0.00056 0.00016 -0.00009 -0.00001 0.00018 -0.00011 -0.00014 0.00028 -0.00023 0.00019 -0.00019 -0.00008 0.00001 0.00013 0.00024 0.00018 -0.00019 -0.00009 -0.00030 -0.00011 0.00014 -0.00005 0.00007 -0.00023 0.00019 0.00052 0.00008 0.00015 -0.00036 -0.00045 0.00012 0.00012 0.00007 -0.00017 -0.00012 0.00000 0.00010 0.00064 -0.00023 -0.00040 -0.00050 -0.00041 -0.00066 -0.00177 -0.00101 0.00075 0.00245 0.00223 0.00222 0.00218 0.00196 0.00195 0.00241 0.00218 0.00218 0.00108 0.00107 0.00117 0.00120 0.00119 0.00129 0.00107 0.00105 0.00116 0.00377 0.00390 0.00418 0.00402 0.00414 0.00442 0.00416 0.00428 0.00456 0.00036 0.00059 0.00010 0.00062 0.00085 0.00036 0.00011 0.00034 -0.00015 -0.00048 -0.00050 -0.00044 -0.00064 -0.00066 -0.00060 -0.00078 -0.00080 -0.00074 -0.00063 -0.00026 -0.00012 0.00021 0.00008 0.00002 0.00004 0.00004 0.00004 0.00004 0.00004 0.00009 0.00006 0.00006 0.00014 0.00001 0.00000 0.00001 0.00001 0.00006 0.00002 0.00003 0.00027 0.00005 -0.00001 -0.00001 0.00006 -0.00004 -0.00006 0.00010 -0.00010 0.00009 -0.00007 -0.00003 0.00000 0.00002 0.00008 0.00009 -0.00007 -0.00002 -0.00010 -0.00004 0.00007 -0.00004 0.00004 -0.00009 0.00007 0.00021 0.00000 0.00017 -0.00015 -0.00019 -0.00001 0.00006 0.00002 -0.00006 -0.00005 0.00000 0.00004 0.00027 -0.00007 -0.00018 -0.00039 -0.00033 -0.00040 -0.00629 -0.00348 0.00280 0.00133 0.00124 0.00124 0.00123 0.00114 0.00113 0.00131 0.00122 0.00122 0.00052 0.00054 0.00057 0.00059 0.00061 0.00063 0.00053 0.00055 0.00057 0.00163 0.00171 0.00181 0.00174 0.00181 0.00191 0.00180 0.00187 0.00197 0.00033 0.00037 0.00009 0.00039 0.00044 0.00015 0.00022 0.00027 -0.00002 -0.00016 -0.00017 -0.00016 -0.00025 -0.00027 -0.00025 -0.00030 -0.00032 -0.00030 3.50782 2.86404 2.57827 2.32941 2.92083 2.92588 2.09700 2.09706 2.92094 2.09698 2.09706 2.88111 2.09059 2.09063 2.91751 2.09584 2.09587 2.08825 2.08826 2.08865 2.09056 2.09058 2.00966 1.96191 1.90536 1.90534 1.91504 1.91535 1.85788 1.97380 1.90860 1.90874 1.90662 1.90681 1.85554 1.94266 1.91755 1.91731 1.90778 1.90779 1.86924 1.96826 1.90616 1.90612 1.91215 1.91232 1.85540 1.85945 1.87997 1.87977 1.96794 1.96786 1.90429 1.94532 1.93739 1.93737 1.88130 1.88124 1.87847 1.87900 2.15014 2.25404 3.13950 1.02371 -1.02809 3.14106 3.14030 -0.00076 3.13864 -1.01578 1.00954 1.00945 3.13820 -1.11966 -1.01496 1.11379 3.13912 3.13755 1.02190 -1.03014 -1.02194 -3.13759 1.09355 1.01367 -1.10198 3.12916 3.14063 -1.01221 1.01010 1.01077 3.14110 -1.11976 -1.01236 1.11798 3.14030 3.13763 -1.08690 1.07925 -1.02421 1.03445 -3.08258 1.01657 3.07524 -1.04180 -3.14095 -1.04356 1.04495 1.01527 3.11266 -1.08201 -1.01391 1.08347 -3.11120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000313 0.000050 0.004673 0.001447 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.855185e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 8 10 10 5 6 11 12 7 13 14 8 15 16 9 17 18 19 20 21 22 23 1.8566 1.5157 1.3644 1.2326 1.5456 1.5483 1.1097 1.1097 1.5457 1.1097 1.1097 1.5246 1.1063 1.1063 1.5438 1.1091 1.1091 1.105 1.1051 1.1052 1.1063 1.1063 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 8 5 5 5 6 6 11 4 4 4 7 7 13 4 4 4 8 8 15 5 5 5 9 9 17 2 2 2 6 6 19 7 7 7 21 21 22 1 1 2 2 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 6 11 12 11 12 12 7 13 14 13 14 14 8 15 16 15 16 16 9 17 18 17 18 18 6 19 20 19 20 20 21 22 23 22 23 23 2 3 3 115.1295 112.4061 109.17 109.1683 109.7201 109.7438 106.4524 113.0844 109.3602 109.3575 109.2452 109.2538 106.3148 111.3053 109.8632 109.8491 109.3116 109.309 107.1057 112.7752 109.211 109.2149 109.5557 109.5733 106.3026 106.5266 107.7146 107.693 112.763 112.7611 109.1084 111.4549 111.0035 111.007 107.794 107.7869 107.6262 107.6435 123.198 129.1577 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 10 10 10 3 8 8 6 6 6 11 11 11 12 12 12 5 5 5 11 11 11 12 12 12 4 4 4 13 13 13 14 14 14 4 4 4 15 15 15 16 16 16 5 5 5 17 17 17 18 18 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 10 10 10 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 6 19 20 1 1 3 7 13 14 7 13 14 7 13 14 8 15 16 8 15 16 8 15 16 9 17 18 9 17 18 9 17 18 2 19 20 2 19 20 2 19 20 21 22 23 21 22 23 21 22 179.9025 58.6734 -58.8823 180.3298 180.1256 -0.2043 179.7547 -58.2711 57.7714 57.7667 179.7408 -64.2166 -58.2284 63.7457 179.7882 179.7383 58.5194 -59.0555 -58.5865 -179.8054 62.6197 58.0487 -63.1702 179.2549 179.8515 -58.0934 57.7712 57.8129 179.8681 -64.2673 -58.1071 63.9481 179.8127 179.754 -62.296 61.8315 -58.7052 59.2447 -176.6278 58.2328 176.1827 -59.6898 -179.954 -59.7816 59.8803 58.1853 178.3576 -61.9804 -58.0758 62.0966 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.5267 AuxInfo=1/0/N:9,7,5,4,6,8,10,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCCCC3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s7;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.607327 0.000000 2.639082 2.287407 0.000000 6.363801 3.757190 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-0.02601 -0.44147 0.24806 -0.20258 -0.09854 -0.00937 0.00586 -0.01096 -0.00280 0.00210 -0.01130 -0.00586 -0.04446 0.05179 -0.09027 -0.10479 0.05663 -0.00650 0.00017 -0.00146 -0.00231 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74386 1.22398 0.97489 1.00975 1.10238 0.89568 1.79120 1.79536 1.80119 0.22759 0.22725 0.22738 0.78305 0.83594 0.90379 0.70297 0.77403 0.93947 1.13231 0.85936 0.95127 0.85751 0.97394 1.21139 1.26701 0.10263 0.37446 0.44609 1.13255 0.85914 0.98178 0.84263 1.29439 1.05590 1.02779 0.40179 0.19536 0.37006 1.17425 0.81424 0.72468 0.60402 0.86366 0.88759 0.92653 0.05205 0.13989 0.18589 1.17427 0.81422 0.72683 0.59711 0.86334 0.88487 0.92445 0.03429 0.13643 0.19590 1.17423 0.81419 0.72539 0.60835 0.85654 0.89159 0.93980 0.04866 0.12993 0.21724 1.17426 0.81427 0.72621 0.58973 0.86240 0.88805 0.92528 0.04576 0.13808 0.20426 1.17434 0.81416 0.75040 0.59955 0.76802 0.86410 0.98809 0.00711 0.09390 0.23283 1.17422 0.81434 0.72678 0.67011 0.89206 0.90731 0.92387 0.16412 0.19524 0.22901 1.17453 0.81419 0.81410 0.29337 0.83550 0.86491 0.78711 0.10093 0.09041 0.17715 0.51823 0.28639 0.51824 0.28538 0.51850 0.28567 0.51838 0.28809 0.51601 0.26319 0.51614 0.26403 0.51917 0.28003 0.51917 0.27814 0.51707 0.24955 0.51703 0.24954 0.51581 0.26409 0.51546 0.27184 0.51542 0.27186 -3.1522 0.3603 0.0224 3.1728 -78.5601 -72.6726 -66.0755 4.1691 0.0235 -0.0382 -6.1240 -0.2365 6.3606 4.1691 0.0235 -0.0382 -77.5212 -16.4779 -0.0253 -26.4275 9.8382 0.7436 -12.1927 -7.5915 0.1725 -0.4202 -5185.5529 -316.2009 -103.6475 30.1780 -2.5330 -68.7068 0.7311 -1.2811 -0.1424 -928.7395 -838.6987 -63.5651 -0.0462 -0.4807 -34.1804 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.5267 AuxInfo=1/0/N:9,7,5,4,6,8,10,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCCCC3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s7;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.616138 0.000000 2.733508 2.346224 0.000000 6.452494 3.837473 5.292010 0.000000 7.561134 5.007009 6.730655 1.545595 0.000000 5.012016 2.436476 4.297963 1.548300 2.571071 0.000000 8.965909 6.367665 7.848962 2.579021 1.545674 3.957127 0.000000 4.059343 1.515722 2.817373 2.537099 3.919423 1.524573 5.116119 0.000000 10.121340 7.579479 9.244606 3.956550 2.572923 5.143944 1.543806 6.456215 0.000000 1.856593 1.364427 1.232563 4.956266 6.252204 3.697038 7.530831 2.432194 8.819772 0.000000 6.719756 4.152427 5.308307 1.109661 2.178666 2.188159 2.803735 2.774140 4.243203 5.128823 0.000000 6.720090 4.152912 5.301688 1.109696 2.178669 2.188489 2.807351 2.770248 4.244027 5.126940 1.777717 0.000000 7.571325 5.118393 6.984451 2.181128 1.109657 2.799441 2.179708 4.210756 2.798282 6.403523 3.094785 2.532249 0.000000 7.566341 5.113934 6.987190 2.181123 1.109696 2.795452 2.179849 4.210883 2.800751 6.401575 2.535438 3.094810 1.776117 0.000000 5.017935 2.648618 4.676552 2.187465 2.808615 1.106262 4.253183 2.159551 5.269391 3.938128 3.103375 2.545214 2.580645 3.127414 0.000000 5.014766 2.644556 4.678031 2.187297 2.812637 1.106281 4.253239 2.159531 5.272910 3.935951 2.540985 3.103482 3.140251 2.580726 1.779781 0.000000 9.155710 6.558492 7.856833 2.806732 2.178826 4.245541 1.109066 5.234852 2.181646 7.641788 2.574102 3.132921 3.093648 2.532441 4.786342 4.441537 0.000000 9.157922 6.559917 7.851213 2.804272 2.178891 4.246526 1.109087 5.232070 2.181887 7.640890 3.123144 2.575342 2.534530 3.093814 4.447636 4.787233 1.775013 0.000000 4.387697 2.130221 2.763018 2.841846 4.275817 2.202083 5.314423 1.105049 6.710618 2.682075 3.179344 2.620954 4.458002 4.805849 2.532454 3.102298 5.500390 5.196180 0.000000 4.389663 2.129943 2.767742 2.838113 4.276023 2.202064 5.310579 1.105056 6.710296 2.683249 2.620858 3.167243 4.806132 4.463846 3.102462 2.535207 5.194864 5.488521 1.800494 0.000000 11.092387 8.517854 10.051907 4.775620 3.536299 6.085610 2.202968 7.310706 1.105231 9.714330 4.930454 4.932373 3.814589 3.816805 6.260326 6.262196 2.529032 2.528623 7.493765 7.491580 0.000000 10.168802 7.692302 9.465760 4.278524 2.839188 5.300305 2.198052 6.672943 1.106263 8.965189 4.807201 4.464367 2.611127 3.163379 5.191768 5.494606 3.108029 2.548188 6.861325 7.093439 1.786796 0.000000 10.167743 7.691921 9.470949 4.280635 2.840014 5.300355 2.198098 6.675742 1.106267 8.966678 4.468142 4.809847 3.160841 2.614691 5.487445 5.195399 2.547206 3.108221 7.096309 6.867809 1.786719 1.785723 0.000000 4.4890960 0.2537204 0.2423606 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= 128 128 128 128 128 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4095 NPrTT= 19949 LenC2= 3586 LenP2D= 11966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.39D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 128 128 128 128 128 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -884.072668584203 -883.751451993342 0.321216590861 -884.263873747977 -0.512421754635 -884.258552796647 0.005320951329 -884.359882202034 -0.101329405387 -884.409055936296 -0.049173734262 -884.411607804869 -0.002551868573 -884.411712568644 -0.000104763775 -884.411723660539 -0.000011091895 -884.411876038594 -0.000152378055 -884.411874763204 0.000001275390 -884.411876306164 -0.000001542959 -884.411876302498 0.000000003665 -884.411876324384 -0.000000021886 -884.411876324973 -0.000000000589 -884.411876325031 -0.000000000058 -884.411876325037 -0.000000000007 -884.411876325 17 8.816441887565e+02 -3.244334339045e+03 8.978233208506e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.24018378e+00 1.41748716e-01 8.80910688e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 17 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.020187707 0.024981253 0.000262342 0.034064368 0.038820274 0.000321617 0.009833937 -0.019945281 -0.000279360 -0.000138775 -0.000733025 0.000423301 0.004576999 -0.002550084 0.000044129 0.003815700 0.005640432 -0.000200217 0.002761878 0.002941619 -0.000758657 -0.030571997 -0.017685981 0.000190673 -0.005526453 -0.001971426 0.000481138 -0.032176358 -0.018091194 -0.000168725 -0.000228857 -0.005852058 -0.005937745 -0.000218972 -0.005752186 0.006074248 -0.000520669 0.005690856 0.005767616 -0.000892415 0.005248145 -0.006129540 0.000212527 0.003128942 0.006109688 -0.000052476 0.003283203 -0.006137521 0.001359114 -0.006159473 -0.005232192 0.000912407 -0.005375417 0.006011532 0.001099490 -0.006695528 0.003828234 0.001085296 -0.006554015 -0.003988994 -0.007587258 -0.002105753 0.000061320 -0.001208308 0.005316089 0.004960552 -0.000786883 0.004420609 -0.005703440 0.038820274 0.010577412 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -884.422198793628 -884.422232447818 -0.000033654190 -884.422229590607 0.000002857211 -884.422232879229 -0.000003288622 -884.422232948438 -0.000000069208 -884.422232956503 -0.000000008066 -884.422232957008 -0.000000000505 -884.422232957034 -0.000000000026 -884.422232957037 -0.000000000003 -884.422232957 9 8.810395496385e+02 -3.223540271365e+03 8.878627563204e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=42214727. IVT= 74072 IEndB= 74072 NGot= 939524096 MDV= 898539490 LenX= 898539490 LenY= 898521093 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 O O O O O O O O O O O O O O O O O O O O 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 -100.713048 -18.842320 -18.803131 -10.085068 -9.978340 -9.914912 -9.909590 -9.899927 -9.897843 -9.886518 -9.191745 -7.017566 -7.004483 -7.002938 -1.049994 -0.976705 -0.780060 -0.747611 -0.712569 -0.662067 -0.601001 -0.544886 -0.538422 -0.521037 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 0.74387 1.22397 0.97498 1.01044 1.09773 0.90998 1.79300 1.79249 1.80119 0.22811 0.22815 0.22788 0.79793 0.79130 0.89814 0.78467 0.76962 0.96639 1.13246 0.85920 0.96178 0.87601 0.96459 1.18092 1.25816 0.12555 0.37909 0.44881 1.13259 0.85909 0.98582 0.84409 1.26555 1.05650 1.04232 0.39116 0.20377 0.37482 1.17430 0.81425 0.72314 0.62297 0.85229 0.88057 0.92049 0.05595 0.13951 0.18572 1.17431 0.81425 0.72539 0.61250 0.85459 0.87775 0.91835 0.03626 0.13445 0.19890 1.17426 0.81422 0.72498 0.62046 0.84847 0.88591 0.93897 0.04427 0.12324 0.21146 1.17431 0.81429 0.72437 0.60829 0.85199 0.87994 0.91814 0.04701 0.14130 0.19482 1.17449 0.81409 0.75285 0.63775 0.74397 0.83737 0.98161 0.02798 0.09728 0.23217 1.17426 0.81437 0.72492 0.68517 0.88317 0.89961 0.91750 0.16589 0.19694 0.23030 1.17465 0.81418 0.81123 0.31293 0.81998 0.85026 0.76240 0.09815 0.08562 0.17492 0.51296 0.29258 0.51295 0.29271 0.51319 0.29413 0.51317 0.29417 0.51127 0.26722 0.51122 0.26715 0.51395 0.28968 0.51395 0.28979 0.51241 0.24541 0.51244 0.24551 0.51112 0.27031 0.51077 0.27822 0.51077 0.27819 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O O C C C C C C C H H H H H H H H H H H H H -0.039842 -0.186574 -0.155702 -0.369186 -0.346737 -0.386243 -0.354452 -0.299547 -0.692138 0.095661 0.194458 0.194339 0.192687 0.192656 0.221504 0.221629 0.196366 0.196268 0.242182 0.242054 0.218565 0.211010 0.211044 0.00000 -1.69884232e+00 -1.22467316e-01 -1.45813290e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.3180 -0.3113 -0.0037 4.3292 -84.4995 -72.4415 -66.3614 1.8280 -0.1132 0.2060 -10.0654 1.9926 8.0727 1.8280 -0.1132 0.2060 -119.1869 -25.3824 0.7189 -28.4150 0.5449 -0.3987 -13.6875 -10.2942 0.0063 0.5740 -5451.3329 -352.1226 -104.9592 -38.1869 -4.1956 -104.2614 4.1210 -0.3026 3.0312 -961.8910 -864.2207 -69.6719 3.3279 -1.2652 -46.0174 0 -884.422233 6.074E-9 1.063E-4 -7.4833509,1.481462,6.0018889,1.3590383,-0.0841503,0.1531688 C01 [X(C7H13Cl1O2)] -1.6988423 -0.1224673 -0.0014581 @ -0.000077049 -0.000092734 -0.000136933 0.000033285 -0.000078083 -0.000171801 0.000067152 -0.000277386 -0.000247385 0.000028929 0.000024934 0.000000659 0.000014058 -0.000020348 -0.000012900 -0.000044587 -0.000007973 0.000002243 0.000034052 -0.000003844 -0.000023576 0.000046739 0.000080213 -0.000040375 -0.000039271 0.000007212 0.000004347 -0.000008688 0.000424458 0.000589407 0.000005002 -0.000025198 -0.000035372 -0.000006946 -0.000038368 0.000024238 0.000008740 0.000022243 0.000041160 -0.000019334 0.000029822 -0.000021600 0.000008609 0.000012866 0.000039192 0.000002225 0.000026492 -0.000026796 0.000005034 -0.000028560 -0.000020703 -0.000000041 -0.000017614 0.000029354 0.000008429 -0.000034952 0.000014600 -0.000024346 -0.000030884 -0.000018749 -0.000040112 -0.000013288 0.000003745 -0.000004670 0.000013507 0.000033175 0.000002790 0.000027483 -0.000025931 151.5267 AuxInfo=1/0/N:9,7,5,4,6,8,10,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCCCC3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s7;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000022466 EM64L-G09RevD.01 30-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C7H13ClO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 151.5267 0 1 AuxInfo=1/0/N:9,7,5,4,6,8,10,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCCCC3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s7;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9570.inp" -scrdir="/scratch/" chk=000022466-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 000022466 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 35 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000579 0.000109 0.035094 0.009257 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -2.883808e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 570.2157436168 134 304 134 44 44 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 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.5267 AuxInfo=1/0/N:9,7,5,4,6,8,10,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCCCC3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s7;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.616138 0.000000 2.733508 2.346224 0.000000 6.452494 3.837473 5.292010 0.000000 7.561133 5.007009 6.730655 1.545595 0.000000 5.012016 2.436476 4.297963 1.548301 2.571071 0.000000 8.965909 6.367666 7.848962 2.579022 1.545675 3.957128 0.000000 4.059342 1.515722 2.817373 2.537099 3.919423 1.524572 5.116119 0.000000 10.121340 7.579479 9.244606 3.956550 2.572923 5.143944 1.543805 6.456215 0.000000 1.856593 1.364427 1.232562 4.956266 6.252204 3.697038 7.530832 2.432194 8.819772 0.000000 6.719755 4.152427 5.308307 1.109661 2.178666 2.188158 2.803736 2.774140 4.243204 5.128823 0.000000 6.720090 4.152912 5.301688 1.109695 2.178668 2.188489 2.807351 2.770248 4.244026 5.126941 1.777717 0.000000 7.571325 5.118393 6.984451 2.181128 1.109657 2.799441 2.179708 4.210756 2.798281 6.403524 3.094785 2.532249 0.000000 7.566341 5.113934 6.987189 2.181123 1.109696 2.795452 2.179849 4.210883 2.800751 6.401575 2.535438 3.094810 1.776117 0.000000 5.017935 2.648618 4.676551 2.187465 2.808615 1.106263 4.253184 2.159550 5.269391 3.938128 3.103375 2.545214 2.580645 3.127414 0.000000 5.014766 2.644557 4.678031 2.187298 2.812636 1.106281 4.253239 2.159532 5.272910 3.935952 2.540985 3.103482 3.140251 2.580726 1.779781 0.000000 9.155709 6.558492 7.856832 2.806732 2.178826 4.245541 1.109066 5.234852 2.181646 7.641788 2.574102 3.132921 3.093648 2.532441 4.786342 4.441536 0.000000 9.157921 6.559917 7.851212 2.804271 2.178891 4.246526 1.109087 5.232070 2.181888 7.640890 3.123144 2.575342 2.534530 3.093814 4.447636 4.787233 1.775014 0.000000 4.387697 2.130221 2.763018 2.841846 4.275817 2.202082 5.314423 1.105049 6.710617 2.682076 3.179343 2.620953 4.458002 4.805849 2.532454 3.102298 5.500390 5.196179 0.000000 4.389663 2.129944 2.767741 2.838113 4.276024 2.202064 5.310580 1.105056 6.710296 2.683249 2.620857 3.167243 4.806133 4.463847 3.102462 2.535208 5.194864 5.488520 1.800493 0.000000 11.092387 8.517855 10.051908 4.775620 3.536300 6.085610 2.202968 7.310707 1.105232 9.714331 4.930455 4.932373 3.814589 3.816805 6.260327 6.262196 2.529033 2.528624 7.493765 7.491580 0.000000 10.168802 7.692301 9.465760 4.278523 2.839187 5.300305 2.198051 6.672943 1.106263 8.965188 4.807201 4.464366 2.611127 3.163379 5.191768 5.494606 3.108029 2.548188 6.861324 7.093439 1.786796 0.000000 10.167742 7.691921 9.470948 4.280635 2.840014 5.300355 2.198098 6.675742 1.106267 8.966678 4.468142 4.809847 3.160841 2.614691 5.487445 5.195398 2.547207 3.108222 7.096308 6.867810 1.786719 1.785723 0.000000 C7H13ClO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 151.5267 AuxInfo=1/0/N:9,7,5,4,6,8,10,1,3,2/CRV:7.3,9.1/rA:23ClOO1CCCCCCC3HHHHHHHHHHHHH/rB:;;;s4;s4;s5;s2s6;s7;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;; 4.4890960 0.2537204 0.2423606 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= 4095 NPrTT= 19949 LenC2= 3586 LenP2D= 11966. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 134 RedAO= T EigKep= 2.39D-03 NBF= 134 NBsUse= 134 1.00D-06 EigRej= -1.00D+00 NBFU= 134 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= 128 128 128 128 128 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -884.110789980502 -883.780479916735 0.330310063766 -884.267385015578 -0.486905098843 -884.297331025955 -0.029946010377 -884.389006464337 -0.091675438382 -884.418132949873 -0.029126485536 -884.421800717198 -0.003667767325 -884.422000730281 -0.000200013083 -884.422005768123 -0.000005037841 -884.422242127059 -0.000236358936 -884.422238572004 0.000003555055 -884.422242455574 -0.000003883570 -884.422242559083 -0.000000103509 -884.422242583077 -0.000000023994 -884.422242584302 -0.000000001224 -884.422242584351 -0.000000000049 -884.422242584353 -0.000000000002 -884.422242584 17 8.810395087852e+02 -3.223540221876e+03 8.878627268899e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=42214951. IVT= 74296 IEndB= 74296 NGot= 939524096 MDV= 898539266 LenX= 898539266 LenY= 898520869 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= 9045 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523728 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=42147506. 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= 9045 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.50D-15 1.39D-09 XBig12= 1.15D+02 5.03D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.50D-15 1.39D-09 XBig12= 1.12D+02 4.08D+00. 69 vectors produced by pass 2 Test12= 5.50D-15 1.39D-09 XBig12= 1.08D+00 2.28D-01. 66 vectors produced by pass 3 Test12= 5.50D-15 1.39D-09 XBig12= 9.07D-04 5.07D-03. 33 vectors produced by pass 4 Test12= 5.50D-15 1.39D-09 XBig12= 4.44D-08 2.16D-05. 6 vectors produced by pass 5 Test12= 5.50D-15 1.39D-09 XBig12= 1.08D-11 5.08D-07. 2 vectors produced by pass 6 Test12= 5.50D-15 1.39D-09 XBig12= 1.20D-15 6.26D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 314 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 94.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 130.702 7.502 87.307 -0.009 0.022 64.922 166.474 16.897 170.485 -0.041 0.192 107.130 (Enter /mnt/data/applications/G09/g09/l716.exe) PT575.900S 2017-04-30T13:17:10.000+02:00 -100.71304 -18.84233 -18.80313 -10.08507 -9.97834 -9.91491 -9.90959 -9.89993 -9.89784 -9.88652 -9.19174 -7.01756 -7.00448 -7.00293 -1.05000 -0.97671 -0.78006 -0.74761 -0.71257 -0.66207 -0.60100 -0.54489 -0.53842 -0.52104 -0.46663 -0.46198 -0.43593 -0.43220 -0.40754 -0.39575 -0.37491 -0.36987 -0.36341 -0.33481 -0.33308 -0.32111 -0.30250 -0.29639 -0.29367 -0.28982 -0.28577 -0.28398 -0.28135 -0.26222 -0.06592 -0.04912 0.03717 0.07142 0.07609 0.08961 0.09850 0.12721 0.12992 0.13707 0.14420 0.15303 0.15967 0.17044 0.17607 0.18017 0.18654 0.19847 0.19944 0.20844 0.22638 0.23175 0.24121 0.24158 0.25138 0.27096 0.28744 0.29283 0.30234 0.30587 0.33026 0.33993 0.34301 0.34598 0.35670 0.41428 0.41453 0.42825 0.46043 0.47145 0.48143 0.49308 0.51696 0.55538 0.59162 0.62212 0.64066 0.65975 0.70906 0.71109 0.74781 0.80793 0.81924 0.83915 0.88231 0.89043 0.92232 0.93377 0.97378 0.98164 0.98386 0.98939 1.06175 1.07714 1.07756 1.12546 1.12781 1.13689 1.14691 1.17193 1.17409 1.21559 1.31936 1.46345 1.58060 1.66786 5.86633 5.87892 5.89287 8.73196 22.30591 22.45772 22.53200 22.58581 22.62689 22.65308 22.66447 41.45802 41.46444 217.62242 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl O O C C C C C C C H H H H H H H H H H H H H -0.039850 -0.186586 -0.155722 -0.369184 -0.346718 -0.386264 -0.354487 -0.299517 -0.692134 0.095693 0.194457 0.194341 0.192682 0.192656 0.221507 0.221634 0.196372 0.196274 0.242172 0.242046 0.218568 0.211012 0.211047 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 Cl O O C C C C C C C -0.039850 -0.186586 -0.155722 0.019615 0.038620 0.056878 0.038159 0.184701 -0.051506 0.095693 0.00000 1.70287305e+00 3.86324820e-02 -2.14526396e-03 1.30702378e+02 7.50238910e+00 8.73074144e+01 -9.36862070e-03 2.20556827e-02 6.49215037e+01 -2.2127 -0.0023 -0.0019 -0.0016 5.6348 14.7981 31.4124 52.0387 52.9479 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.8272 50.1021 52.4151 77.2681 109.9975 139.0530 140.4379 169.9502 200.8983 227.8939 263.4221 372.7041 411.0748 429.7463 481.7992 615.7756 728.7117 750.6600 767.7050 798.0813 858.7084 885.5973 893.5836 988.2950 1007.6250 1047.9641 1060.9051 1075.4524 1088.0184 1127.9752 1143.7173 1195.1122 1240.5226 1244.5691 1277.0034 1293.4399 1294.9478 1295.6897 1339.9894 1357.9286 1370.1949 1392.5594 1465.0664 1467.7659 1469.3313 1476.3922 1477.9235 1484.6489 1490.8364 1695.0038 2959.0825 2963.4397 2972.6442 2975.4439 2996.4136 2999.6423 3011.8050 3012.3842 3036.0979 3058.0258 3072.0464 3075.2199 3091.1280 5.4566 2.0098 5.0272 2.8714 1.8258 2.3324 4.1593 3.0661 6.3812 1.1345 3.8701 4.9037 5.9249 4.9661 3.9007 11.7440 1.0671 1.0916 10.7452 1.1506 7.2232 1.1987 1.9574 1.1487 4.0864 3.2190 5.0591 2.9824 2.3704 2.8123 1.3880 1.5479 1.2806 1.2993 1.1133 1.0902 1.3031 1.1034 1.3934 1.6101 1.4839 1.2161 1.0815 1.0705 1.0774 1.0699 1.0419 1.0814 1.0964 11.9110 1.0588 1.0590 1.0594 1.0363 1.0981 1.0599 1.0562 1.1018 1.1043 1.1044 1.1008 1.0993 1.1095 0.0029 0.0030 0.0081 0.0101 0.0130 0.0266 0.0483 0.0522 0.1517 0.0347 0.1582 0.4013 0.5899 0.5404 0.5335 2.6237 0.3339 0.3624 3.7313 0.4318 3.1381 0.5539 0.9209 0.6610 2.4445 2.0829 3.3549 2.0323 1.6533 2.1082 1.0698 1.3026 1.1611 1.1857 1.0697 1.0746 1.2875 1.0914 1.4741 1.7492 1.6415 1.3895 1.3677 1.3588 1.3704 1.3741 1.3409 1.4044 1.4358 20.1623 5.4625 5.4796 5.5154 5.4055 5.8090 5.6188 5.6450 5.8910 5.9973 6.0849 6.1209 6.1251 6.2459 1.4506 0.0821 0.5664 0.0810 0.3977 0.0690 0.4929 3.0735 6.3155 0.0130 4.1950 13.3747 1.8161 28.9577 1.3656 10.4694 12.4419 0.4439 89.3053 2.1249 10.4845 0.9755 2.4104 0.1519 19.8731 12.6240 520.7385 111.3823 60.8090 4.7935 2.1168 0.0056 6.5044 0.0138 0.0059 0.1640 2.0773 0.9268 3.1604 0.0957 13.7292 11.9785 0.3024 0.1620 3.5791 1.2124 12.9526 3.6346 28.2090 345.4111 0.1036 3.7660 93.6821 35.8989 0.6740 14.6893 30.8586 0.3298 42.7230 17.0216 86.0437 50.5304 56.4831 17 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.10 0.00 0.00 -0.23 0.00 0.00 0.25 0.00 0.00 -0.15 0.00 0.00 -0.03 0.00 0.00 -0.21 0.00 0.00 0.09 0.00 0.00 -0.27 0.00 0.00 0.24 0.00 0.00 0.05 0.06 -0.03 -0.18 -0.06 0.03 -0.18 -0.09 0.01 -0.02 0.08 -0.01 -0.02 -0.04 0.01 -0.20 0.04 -0.01 -0.20 0.09 -0.02 0.08 -0.09 0.02 0.08 0.00 0.05 -0.31 0.00 -0.05 -0.31 0.00 0.00 0.33 -0.10 0.01 0.25 0.09 -0.01 0.25 -0.01 0.02 0.08 0.00 -0.01 0.02 0.02 0.00 -0.13 0.00 -0.02 0.04 0.01 -0.01 -0.10 0.00 -0.02 -0.09 0.00 0.01 0.15 0.00 -0.02 -0.01 0.01 0.03 -0.02 0.00 0.00 -0.03 0.00 0.13 0.14 -0.01 -0.16 0.14 -0.04 -0.20 -0.25 0.06 0.19 -0.25 -0.02 -0.13 -0.17 0.02 0.08 -0.17 0.03 0.24 0.32 -0.05 -0.21 0.32 0.04 -0.06 0.03 -0.03 0.02 0.03 0.00 0.04 0.20 -0.04 -0.22 -0.20 0.07 0.27 -0.20 -0.11 0.14 -0.02 -0.03 -0.13 0.00 0.16 0.01 0.04 -0.02 -0.15 -0.01 0.05 -0.05 0.03 0.01 -0.21 0.02 -0.04 0.10 -0.04 0.02 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