Gaussian 09 GINC-KIMIK2133 CBGUSER 000095189 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.10779999999994 0 1 AuxInfo=1/0/N:11,8,10,9,7,12,13,6,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,11.2,13.1/rA:22O1NNN2N2NC3CC3C3CC3C3HHHHHHHHH/rB:;;;;;s2s3;s2;s4s7;s2s4;s8;s1s5s9;s3s5s6;s8;s8;s10;s3;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20388.inp" -scrdir="/scratch/" chk=000095189.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000095189 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 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 (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 R23 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 8 8 8 9 10 11 11 11 12 7 8 10 7 13 17 9 10 12 13 13 21 22 9 11 14 15 12 16 18 19 20 1.225 1.3532 1.4418 1.377 1.3355 1.3935 1.0147 1.3664 1.3224 1.4005 1.3206 1.372 1.0142 1.0142 1.3643 1.5191 1.0951 1.0957 1.4493 1.0816 1.0951 1.0943 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 8 7 7 13 9 12 13 13 21 2 2 3 2 2 2 11 11 14 4 4 7 2 2 4 8 8 8 18 18 19 1 1 5 3 3 5 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 8 10 10 13 17 17 10 13 21 22 22 3 9 9 11 14 15 14 15 15 7 12 12 4 16 16 18 19 20 19 20 20 5 9 9 5 6 6 128.1134 105.496 126.3906 115.9136 123.5713 120.5146 104.2611 121.2346 121.4569 121.1551 117.388 129.5448 107.1199 123.3353 112.2385 108.3015 107.7332 110.6902 110.2789 107.4268 110.6426 128.9345 120.4229 112.4804 122.0884 125.4312 111.161 110.3061 111.1324 108.1883 107.753 108.1817 123.8166 121.5235 114.6599 124.4337 113.3973 122.1689 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 10 10 7 7 7 10 10 10 7 7 8 8 13 13 17 17 7 7 17 17 10 10 9 9 13 13 12 12 21 21 22 22 2 2 3 3 2 2 2 14 14 14 15 15 15 4 4 7 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 13 13 13 13 9 9 10 10 12 12 13 13 13 13 13 13 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 3 9 3 9 11 14 15 11 14 15 4 16 4 16 2 9 2 9 5 6 5 6 7 12 2 16 1 9 3 6 3 5 3 5 4 12 4 12 18 19 20 18 19 20 18 19 20 1 5 1 5 0.0877 -179.9497 -179.9421 0.0206 -90.0415 32.457 148.3661 89.994 -147.5075 -31.5983 -0.0376 179.8882 179.9334 -0.1408 179.968 0.0106 0.2175 -179.7398 -0.0024 179.9329 179.7562 -0.3085 -0.0235 179.953 0.0376 -179.8853 -179.9447 0.0033 -0.0044 -179.9343 0.0934 -179.9696 -179.9854 -0.0484 0.0014 -179.9775 179.9669 -0.0119 -59.6555 -179.6639 60.3546 179.2092 59.2008 -60.7807 60.4692 -59.5393 -179.5207 -0.0208 -179.9701 179.9537 0.0044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 122 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 24171 LenC2= 4385 LenP2D= 15468. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.39D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 122 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00138 0.00514 0.01338 0.01668 0.01952 0.02052 0.02056 0.02063 0.02112 0.02232 0.02256 0.02417 0.02438 0.03611 0.04280 0.04307 0.05518 0.05587 0.05716 0.09734 0.12977 0.14575 0.15945 0.16000 0.16003 0.16020 0.16051 0.16572 0.21920 0.23239 0.24349 0.24823 0.24952 0.25051 0.25359 0.25433 0.30129 0.30631 0.34168 0.34224 0.34232 0.34313 0.34420 0.35704 0.35884 0.39773 0.41838 0.43184 0.45223 0.45291 0.45624 0.46358 0.47810 0.49938 0.51951 0.55140 0.56883 0.59922 0.60887 0.93989 RFO step: Lambda=-2.62087161D-06. 1 2 3 0.00238117 0.00000368 0.00000000 0.00000701 0.00000658 0.00000658 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.37747 2.62273 2.78584 2.68043 2.62531 2.67972 1.92899 2.66383 2.52752 2.72661 2.49418 2.61758 1.92012 1.92178 2.65670 2.91733 2.09359 2.08600 2.78998 2.05606 2.08482 2.08735 2.08791 2.22882 1.83349 2.21759 2.00987 2.13821 2.13509 1.83868 2.15272 2.16563 2.02467 2.09274 2.25089 1.88051 2.15168 1.97084 1.90173 1.87086 1.93428 1.92356 1.85809 1.90659 2.27620 2.10038 1.96544 2.11923 2.19845 1.93125 1.92256 1.95054 1.89086 1.87960 1.88719 2.11165 2.19271 1.97881 2.17287 2.01915 2.09116 -0.08891 3.06812 3.13546 0.00930 -1.33128 0.82599 2.83016 1.71009 -2.41582 -0.41166 -0.01058 -3.14100 -3.07011 0.08266 -3.12240 0.00160 0.01476 3.13876 -0.00559 3.13779 3.14043 0.00063 -0.00101 -3.13794 0.00720 3.13701 3.13846 0.00355 0.00288 -3.14057 -0.01706 3.12623 -3.14017 0.00312 -0.00547 3.13200 -3.13271 0.00476 -1.04713 -3.13749 1.04743 3.09686 1.00649 -1.09177 1.04457 -1.04579 3.13913 -0.00517 3.12937 3.14153 -0.00711 0.00040 0.00002 0.00012 0.00003 0.00032 0.00005 0.00000 -0.00010 0.00010 -0.00014 -0.00008 0.00001 -0.00003 0.00006 0.00019 0.00003 0.00000 0.00001 0.00005 -0.00001 0.00001 0.00002 -0.00001 0.00004 -0.00006 0.00003 -0.00013 0.00003 0.00010 -0.00007 0.00014 0.00013 -0.00020 0.00006 -0.00004 -0.00002 0.00006 0.00004 -0.00003 -0.00002 0.00000 0.00000 0.00001 0.00005 0.00007 -0.00012 0.00010 -0.00002 -0.00007 -0.00003 -0.00004 0.00000 0.00003 0.00002 0.00003 -0.00003 -0.00001 0.00004 0.00002 0.00003 -0.00004 0.00008 0.00009 0.00001 0.00002 -0.00003 -0.00002 -0.00004 0.00006 0.00007 0.00005 0.00007 -0.00002 -0.00001 -0.00010 -0.00003 -0.00005 0.00002 0.00001 0.00004 0.00004 -0.00002 -0.00002 0.00013 0.00010 -0.00012 -0.00003 0.00021 -0.00015 0.00007 0.00007 -0.00003 -0.00003 -0.00001 -0.00001 -0.00009 -0.00006 -0.00008 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00020 0.00018 -0.00024 0.00014 -0.00022 0.00009 -0.00039 -0.00023 -0.00044 -0.00016 0.00008 -0.00017 0.00018 -0.00033 0.00007 -0.00028 0.00015 -0.00013 -0.00015 -0.00006 -0.00003 0.00003 0.00040 0.00004 0.00007 -0.00003 0.00009 -0.00014 0.00048 -0.00039 0.00022 0.00025 -0.00047 0.00034 -0.00027 -0.00053 0.00112 -0.00058 0.00046 -0.00027 -0.00019 -0.00018 -0.00021 0.00018 -0.00009 0.00019 0.00012 0.00000 -0.00003 0.00003 -0.00055 0.00044 0.00012 0.00026 -0.00005 0.00000 -0.00010 -0.00002 -0.00009 0.00021 -0.00029 0.00009 0.00014 -0.00035 0.00021 0.00087 0.00026 0.00015 -0.00046 -0.00404 -0.00443 -0.00430 -0.00315 -0.00354 -0.00341 0.00131 0.00023 0.00060 -0.00047 -0.00142 -0.00072 -0.00055 0.00015 0.00086 0.00081 0.00000 -0.00005 0.00123 0.00117 -0.00157 -0.00044 0.00323 -0.00236 0.00079 0.00084 0.00037 0.00032 -0.00016 -0.00021 -0.00046 -0.00041 -0.00103 -0.00098 0.00009 0.00008 0.00023 0.00055 0.00055 0.00070 0.00033 0.00033 0.00048 -0.00343 0.00246 -0.00349 0.00240 0.00048 0.00006 0.00060 0.00004 0.00069 0.00030 -0.00007 -0.00039 0.00022 -0.00026 -0.00005 0.00019 -0.00012 0.00014 0.00064 0.00019 0.00004 -0.00001 0.00023 -0.00008 -0.00005 0.00011 -0.00008 0.00043 -0.00059 0.00042 -0.00028 0.00008 0.00019 -0.00065 0.00051 0.00086 -0.00102 0.00014 -0.00031 0.00005 0.00025 0.00048 0.00034 -0.00024 0.00003 -0.00059 -0.00006 0.00033 0.00006 -0.00039 0.00087 -0.00034 -0.00052 -0.00037 -0.00003 0.00026 0.00016 -0.00006 0.00005 -0.00003 -0.00001 0.00005 -0.00015 0.00034 -0.00019 0.00232 0.00356 -0.00087 0.00037 0.00463 0.00526 0.00523 0.00845 0.00908 0.00905 0.00040 -0.00093 -0.00276 -0.00409 0.00107 -0.00035 0.00148 0.00006 -0.00018 0.00006 -0.00059 -0.00035 0.00120 0.00070 -0.00098 0.00042 0.00129 -0.00015 0.00044 0.00019 -0.00143 -0.00121 0.00004 0.00026 -0.00099 -0.00055 0.00017 0.00062 0.00013 0.00019 -0.00002 -0.00069 -0.00063 -0.00084 -0.00027 -0.00020 -0.00042 -0.00132 0.00020 -0.00187 -0.00034 0.00026 0.00014 0.00020 -0.00019 0.00025 0.00013 0.00001 -0.00055 0.00041 -0.00059 0.00002 -0.00009 0.00004 0.00001 0.00049 0.00012 0.00001 0.00002 0.00063 -0.00004 0.00002 0.00008 0.00001 0.00033 -0.00010 0.00007 -0.00006 0.00034 -0.00027 -0.00031 0.00023 0.00033 0.00010 -0.00044 0.00015 -0.00023 0.00007 0.00030 0.00014 -0.00006 -0.00006 -0.00039 0.00006 0.00033 0.00003 -0.00036 0.00032 0.00010 -0.00039 -0.00011 -0.00008 0.00026 0.00005 -0.00008 -0.00005 0.00018 -0.00030 0.00014 -0.00001 -0.00001 0.00002 0.00318 0.00381 -0.00072 -0.00009 0.00059 0.00083 0.00094 0.00530 0.00554 0.00565 0.00170 -0.00069 -0.00217 -0.00457 -0.00034 -0.00107 0.00093 0.00021 0.00068 0.00087 -0.00059 -0.00040 0.00243 0.00187 -0.00255 -0.00003 0.00452 -0.00251 0.00122 0.00103 -0.00106 -0.00088 -0.00012 0.00005 -0.00144 -0.00095 -0.00086 -0.00037 0.00021 0.00027 0.00021 -0.00014 -0.00008 -0.00014 0.00007 0.00012 0.00006 -0.00475 0.00267 -0.00536 0.00206 2.37773 2.62287 2.78605 2.68024 2.62556 2.67986 1.92900 2.66328 2.52793 2.72602 2.49420 2.61749 1.92015 1.92179 2.65720 2.91745 2.09360 2.08602 2.79061 2.05601 2.08484 2.08743 2.08793 2.22915 1.83339 2.21766 2.00981 2.13855 2.13482 1.83838 2.15296 2.16596 2.02477 2.09229 2.25104 1.88028 2.15175 1.97115 1.90187 1.87080 1.93422 1.92317 1.85815 1.90692 2.27624 2.10002 1.96576 2.11933 2.19805 1.93114 1.92248 1.95080 1.89091 1.87952 1.88715 2.11183 2.19240 1.97895 2.17286 2.01914 2.09118 -0.08573 3.07193 3.13474 0.00922 -1.33069 0.82682 2.83109 1.71539 -2.41029 -0.40601 -0.00888 3.14150 -3.07228 0.07809 -3.12275 0.00054 0.01569 3.13897 -0.00490 3.13866 3.13984 0.00022 0.00142 -3.13606 0.00464 3.13698 -3.14020 0.00104 0.00410 -3.13954 -0.01811 3.12535 -3.14029 0.00318 -0.00692 3.13105 -3.13357 0.00440 -1.04691 -3.13722 1.04764 3.09672 1.00641 -1.09191 1.04464 -1.04567 3.13919 -0.00992 3.13204 3.13617 -0.00505 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000404 0.000089 0.008901 0.002381 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.436367e-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 R23 1 2 2 2 3 3 3 4 4 5 5 6 6 6 7 8 8 8 9 10 11 11 11 12 7 8 10 7 13 17 9 10 12 13 13 21 22 9 11 14 15 12 16 18 19 20 1.2581 1.3879 1.4742 1.4184 1.3893 1.418 1.0208 1.4096 1.3375 1.4429 1.3199 1.3852 1.0161 1.017 1.4059 1.5438 1.1079 1.1039 1.4764 1.088 1.1032 1.1046 1.1049 -DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0003|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 7 7 8 7 7 13 9 12 13 13 21 2 2 3 2 2 2 11 11 14 4 4 7 2 2 4 8 8 8 18 18 19 1 1 5 3 3 5 2 2 2 3 3 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 8 10 10 13 17 17 10 13 21 22 22 3 9 9 11 14 15 14 15 15 7 12 12 4 16 16 18 19 20 19 20 20 5 9 9 5 6 6 127.7022 105.0514 127.0583 115.1573 122.5107 122.3316 105.3489 123.3419 124.0814 116.0053 119.9049 128.9667 107.7452 123.2821 112.9211 108.9612 107.1926 110.8259 110.2121 106.4606 109.2395 130.4169 120.3431 112.6116 121.4232 125.9617 110.6525 110.1544 111.7577 108.3382 107.6932 108.1282 120.9885 125.6328 113.3775 124.4966 115.6889 119.8145 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 10 10 7 7 7 10 10 10 7 7 8 8 13 13 17 17 7 7 17 17 10 10 9 9 13 13 12 12 21 21 22 22 2 2 3 3 2 2 2 14 14 14 15 15 15 4 4 7 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 7 7 7 7 8 8 8 8 8 8 10 10 10 10 7 7 7 7 13 13 13 13 9 9 10 10 12 12 13 13 13 13 13 13 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 3 9 3 9 11 14 15 11 14 15 4 16 4 16 2 9 2 9 5 6 5 6 7 12 2 16 1 9 3 6 3 5 3 5 4 12 4 12 18 19 20 18 19 20 18 19 20 1 5 1 -5.0941 175.7904 179.6486 0.5331 -76.277 47.3258 162.1561 97.9807 -138.4164 -23.5862 -0.6063 180.034 -175.9042 4.7361 -178.9005 0.0918 0.8455 179.8378 -0.3201 179.7823 179.9335 0.0359 -0.058 -179.7904 0.4124 179.7373 -180.1795 0.2036 0.1648 -179.9416 -0.9772 179.12 -179.9185 0.1788 -0.3136 179.4504 -179.4909 0.273 -59.9961 -179.765 60.0133 177.4369 57.6679 -62.5538 59.8494 -59.9195 179.8588 -0.2961 179.2998 179.9966 -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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0002 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10779999999994 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13246 0.85921 0.97373 0.84314 1.26583 1.13577 0.99717 0.37134 0.26560 0.35211 1.15911 0.83099 0.83373 0.65300 0.98349 1.00657 1.14562 0.04733 0.06797 0.40666 1.15896 0.83125 0.82376 0.68259 0.98706 0.99642 1.20489 0.11307 0.14808 0.46124 1.15978 0.83025 0.89283 0.74585 0.92735 1.13652 0.86271 -0.08332 0.24959 0.26346 1.15961 0.83047 0.87748 0.69598 1.13194 0.91301 0.93490 0.30220 -0.14066 0.31283 1.15902 0.83140 0.81767 0.72482 0.99928 0.95045 1.21987 0.22192 0.15152 0.54458 1.17407 0.81407 0.76479 0.08978 0.86655 0.91488 0.89980 -0.07170 -0.00870 0.19576 1.17423 0.81430 0.73588 0.61954 0.84780 0.89642 0.92832 0.11775 0.14249 0.10762 1.17413 0.81397 0.75595 0.39196 0.93919 0.85498 0.88843 -0.01205 0.15458 0.23211 1.17429 0.81420 0.77297 0.41915 0.95378 0.79951 0.86348 0.16013 0.10789 0.23148 1.17420 0.81437 0.72807 0.66524 0.92322 0.93371 0.87610 0.19117 0.22343 0.12040 1.17439 0.81402 0.79118 0.21849 0.91421 0.87087 0.77004 0.22125 0.05056 0.17537 1.17439 0.81439 0.78175 0.15434 0.82969 0.90078 0.81672 0.20971 -0.00759 0.17308 0.52011 0.27466 0.51626 0.23930 0.51572 0.21454 0.49610 0.20025 0.51159 0.24233 0.51224 0.25749 0.51377 0.26612 0.49843 0.20304 0.48454 0.16074 7.8645 -10.6880 -1.2508 13.3285 -73.8525 -71.9726 -76.7071 13.1264 0.4445 0.0132 0.3249 2.2048 -2.5297 13.1264 0.4445 0.0132 51.4221 -79.4451 -1.5442 -6.7798 -34.5289 -8.0998 -3.9159 8.0327 -7.6416 2.5885 -1814.9387 -941.7312 -145.7996 134.7499 -9.5767 129.9356 9.7565 -11.5068 4.3001 -429.3676 -340.4019 -207.4449 -8.3849 -0.3998 -8.5944 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10779999999994 AuxInfo=1/0/N:11,8,10,9,7,12,13,6,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,11.2,13.1/rA:22O1NNN2N2NC3CC3C3CC3C3HHHHHHHHH/rB:;;;;;s2s3;s2;s4s7;s2s4;s8;s1s5s9;s3s5s6;s8;s8;s10;s3;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.690866 0.000000 4.173103 2.506263 0.000000 3.123700 2.293403 3.625289 0.000000 2.352428 4.134300 2.423413 3.811413 0.000000 4.692669 4.868730 2.373281 5.535531 2.340659 0.000000 3.677337 1.387890 1.389256 2.295559 2.761369 3.617449 0.000000 6.123595 1.474205 3.165858 3.710072 5.274505 5.461282 2.569447 0.000000 2.434511 2.256565 2.459689 1.409638 2.439691 4.150427 1.405867 3.695353 0.000000 4.365414 1.418425 3.594221 1.337507 4.558219 5.831451 2.227244 2.589490 2.184975 0.000000 6.761000 2.515804 3.664982 4.535474 5.785223 5.741257 3.322332 1.543783 4.441593 3.512298 0.000000 1.258105 3.656265 2.916264 2.620205 1.442860 3.693721 2.500663 5.028026 1.476396 3.637288 5.661388 0.000000 3.561969 3.713363 1.418049 4.155505 1.319864 1.385163 2.369775 4.561170 2.765680 4.529151 4.993872 2.432553 0.000000 6.447281 2.112355 3.011704 4.356183 5.293409 5.112901 2.818182 1.107878 4.095720 3.373997 2.196998 5.281700 4.405357 0.000000 6.727219 2.086581 4.171515 3.984265 6.148934 6.492060 3.397212 1.103865 4.308098 2.693678 2.186167 5.729485 5.539131 1.771714 0.000000 5.286692 2.192008 4.592992 2.163762 5.642472 6.880759 3.263622 2.886038 3.246241 1.088019 3.754719 4.669526 5.599766 3.768159 2.569716 0.000000 5.193180 2.819180 1.020779 4.414810 3.340043 2.593274 2.120467 2.975401 3.389146 4.122814 3.329128 3.936803 2.145033 2.573179 4.028254 5.009145 0.000000 6.766800 2.791550 4.277529 4.385274 6.114013 6.381859 3.683391 2.191305 4.533388 3.378978 1.103241 5.788748 5.511265 3.112509 2.533855 3.450814 4.144062 0.000000 7.835178 3.460836 4.508446 5.563077 6.754137 6.457729 4.312276 2.185965 5.494460 4.454682 1.104580 6.712079 5.857736 2.524529 2.527454 4.549656 3.982254 1.789987 0.000000 6.466614 2.809286 3.135775 4.716708 5.226995 4.946004 3.142088 2.206482 4.315589 3.941850 1.104877 5.323766 4.344723 2.579768 3.114963 4.422331 2.733051 1.782924 1.788940 0.000000 5.624420 5.066541 2.606093 6.104648 3.280701 1.016082 3.981042 5.385965 4.779605 6.199145 5.568375 4.551618 2.128021 4.897884 6.433696 7.194886 2.410711 6.329019 6.137436 4.735723 0.000000 4.730874 5.728698 3.284220 6.111631 2.498004 1.016963 4.410766 6.424707 4.702320 6.572491 6.703066 3.940420 2.046498 6.104323 7.442808 7.645613 3.602691 7.288159 7.445974 5.887305 1.759825 0.000000 1.1758783 0.6830513 0.4513690 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 24171 LenC2= 4372 LenP2D= 15331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.56D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -620.002530381805 -618.992165065392 1.010365316414 -619.961153947543 -0.968988882151 -620.303111105860 -0.341957158317 -620.313258736504 -0.010147630645 -620.323986395406 -0.010727658901 -620.324970509708 -0.000984114303 -620.325580380381 -0.000609870673 -620.325668197111 -0.000087816730 -620.325705187715 -0.000036990604 -620.325706901738 -0.000001714022 -620.325713953321 -0.000007051584 -620.325714261029 -0.000000307707 -620.325714135708 0.000000125320 -620.325714292147 -0.000000156439 -620.325714297744 -0.000000005597 -620.325714297904 -0.000000000160 -620.325714297932 -0.000000000028 -620.325714297933 0.000000000000 -620.325714298 19 6.187104430745e+02 -3.041483907404e+03 1.005549267948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532129. IVT= 86378 IEndB= 86378 NGot= 4160749568 MDV= 4099871340 LenX= 4099871340 LenY= 4099848995 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.09413382e+00 -4.20500116e+00 -4.92113868e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 7 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.039319240 0.041217494 0.006684691 0.017684144 -0.008718233 -0.006448572 -0.007133053 -0.041143651 -0.001849423 0.004470315 0.028859803 0.001753782 -0.011234231 -0.025943491 -0.000350179 -0.005668164 -0.014286921 -0.000227146 0.013544939 0.006026797 0.000187482 0.007183282 -0.002938081 -0.002638537 -0.026742657 0.006571435 0.003291877 0.021074082 0.025765643 -0.000174721 0.003607781 -0.003845603 0.005529531 0.022605569 -0.008175230 -0.002949806 -0.014810118 0.003557874 0.001386302 0.000560078 -0.006571480 -0.005775957 0.004007417 0.000853361 -0.004202026 0.004149812 0.001898805 -0.000680419 0.004196074 -0.003474675 -0.000640454 0.001557310 0.004250012 0.002632007 0.005450932 -0.004154684 -0.000181024 -0.003570355 -0.003152867 0.004309205 0.000588105 -0.002887164 -0.000285276 -0.002202023 0.006290855 0.000628665 0.041217494 0.012752686 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -620.342534418801 -620.342667111107 -0.000132692305 -620.342666456350 0.000000654757 -620.342667968131 -0.000001511782 -620.342703803538 -0.000035835406 -620.342703418474 0.000000385064 -620.342704068882 -0.000000650408 -620.342704181116 -0.000000112234 -620.342704213160 -0.000000032044 -620.342704214092 -0.000000000932 -620.342704214165 -0.000000000073 -620.342704214184 -0.000000000020 -620.342704214182 0.000000000003 -620.342704214 13 6.176047666231e+02 -3.008220674995e+03 9.896710007222e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62532129. IVT= 86378 IEndB= 86378 NGot= 4160749568 MDV= 4099871340 LenX= 4099871340 LenY= 4099848995 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= 11026 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 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 -18.709565 -14.082028 -14.080315 -14.037497 -13.997769 -13.979676 -10.034874 -9.997308 -9.982807 -9.982695 -9.963967 -9.928719 -9.926934 -0.970902 -0.936242 -0.913503 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5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13254 0.85914 0.97789 0.85782 1.21970 1.15080 0.99723 0.35565 0.29913 0.36073 1.15921 0.83098 0.83034 0.69989 0.96205 0.98371 1.13856 0.06704 0.09124 0.41556 1.15905 0.83125 0.82022 0.71535 0.97179 0.97496 1.19878 0.13009 0.15734 0.47177 1.15987 0.83020 0.89589 0.77448 0.91422 1.11762 0.85752 -0.06053 0.26700 0.27142 1.15967 0.83045 0.87796 0.71335 1.11981 0.90615 0.93157 0.30496 -0.10708 0.32004 1.15904 0.83140 0.81758 0.72957 0.99561 0.94763 1.21683 0.23218 0.15330 0.54429 1.17422 0.81416 0.76178 0.18444 0.84757 0.88047 0.87923 -0.08246 -0.02752 0.20318 1.17431 0.81433 0.73438 0.63758 0.83050 0.88880 0.91877 0.12835 0.13860 0.10980 1.17426 0.81405 0.75309 0.43587 0.91519 0.83118 0.87692 -0.03202 0.11648 0.24054 1.17439 0.81423 0.77590 0.42607 0.94259 0.78201 0.85194 0.14612 0.10093 0.23613 1.17424 0.81439 0.72671 0.67723 0.92096 0.92211 0.86793 0.20087 0.21629 0.12310 1.17451 0.81406 0.78866 0.26941 0.89374 0.84736 0.75529 0.19781 0.05918 0.18204 1.17443 0.81442 0.78272 0.16568 0.82094 0.89544 0.81224 0.19688 -0.00610 0.17629 0.51337 0.27093 0.51265 0.24954 0.51149 0.22285 0.49250 0.20181 0.50799 0.24692 0.50797 0.26291 0.51037 0.27323 0.49431 0.20109 0.48287 0.16016 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 O N N N N N C C C C C C C H H H H H H H H H -0.210632 -0.178582 -0.430600 -0.027705 -0.056888 -0.627429 0.364926 -0.375428 -0.125547 -0.250308 -0.643844 0.017947 0.167066 0.215695 0.237807 0.265663 0.305690 0.245087 0.229116 0.216400 0.304595 0.356971 0.00000 3.22386686e+00 -4.04240092e+00 -4.81330292e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.1943 -10.2748 -1.2234 13.1990 -73.6796 -71.8211 -77.3893 13.1214 0.3809 -0.1291 0.6171 2.4755 -3.0926 13.1214 0.3809 -0.1291 58.8956 -80.7589 -0.4137 -4.3264 -35.5834 -8.8234 -3.2429 7.4107 -6.7714 2.8798 -1855.2289 -988.1014 -154.3287 138.0502 5.0238 128.2596 21.3510 7.4680 19.6265 -445.8379 -349.3388 -218.3533 -10.3037 1.9768 -9.5771 0 -620.3427042 5.839E-9 1.929E-4 0.4587767,1.8404939,-2.2992706,9.7554478,0.2831807,-0.0960022 C01 [X(C7H9N5O1)] 3.2238669 -4.0424009 -0.4813303 @ -0.000211178 0.000295501 0.000382923 0.000046553 -0.000004996 0.000414881 -0.000011174 -0.000434422 -0.000027559 -0.000099067 0.000045724 0.000282092 0.000168828 0.000066940 0.000214195 0.000195302 -0.000186790 -0.000013177 0.000036419 0.000150427 0.000035015 0.000088904 -0.000072730 -0.000190695 0.000107701 0.000361087 0.000045426 -0.000044187 -0.000094126 -0.000405076 -0.000012926 -0.000059576 0.000070642 0.000030024 -0.000472597 -0.000908669 -0.000208166 0.000169920 0.000088364 -0.000014229 0.000018082 -0.000022847 0.000002619 0.000014718 -0.000001182 -0.000015197 0.000009284 0.000047092 0.000030025 0.000019089 0.000040785 -0.000001342 0.000022198 -0.000019643 0.000023696 -0.000004043 -0.000040364 -0.000001191 0.000011658 -0.000010713 -0.000052022 0.000007844 -0.000018014 -0.000059390 0.000136810 0.000036528 170.10779999999994 AuxInfo=1/0/N:11,8,10,9,7,12,13,6,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,11.2,13.1/rA:22O1NNN2N2NC3CC3C3CC3C3HHHHHHHHH/rB:;;;;;s2s3;s2;s4s7;s2s4;s8;s1s5s9;s3s5s6;s8;s8;s10;s3;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000095189 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C7H9N5O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10779999999994 0 1 AuxInfo=1/0/N:11,8,10,9,7,12,13,6,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,11.2,13.1/rA:22O1NNN2N2NC3CC3C3CC3C3HHHHHHHHH/rB:;;;;;s2s3;s2;s4s7;s2s4;s8;s1s5s9;s3s5s6;s8;s8;s10;s3;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7845.inp" -scrdir="/scratch/" chk=000095189-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000095189 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 14 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 2 2 0 0 0 0 0 0 0 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 (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| 0.000921 0.000194 0.206845 0.036847 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.564198e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 780.6021754747 148 348 148 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10779999999994 AuxInfo=1/0/N:11,8,10,9,7,12,13,6,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,11.2,13.1/rA:22O1NNN2N2NC3CC3C3CC3C3HHHHHHHHH/rB:;;;;;s2s3;s2;s4s7;s2s4;s8;s1s5s9;s3s5s6;s8;s8;s10;s3;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.690867 0.000000 4.173103 2.506263 0.000000 3.123701 2.293404 3.625289 0.000000 2.352428 4.134301 2.423413 3.811413 0.000000 4.692669 4.868730 2.373281 5.535532 2.340659 0.000000 3.677337 1.387890 1.389255 2.295559 2.761369 3.617448 0.000000 6.123596 1.474205 3.165857 3.710073 5.274506 5.461281 2.569446 0.000000 2.434512 2.256565 2.459689 1.409638 2.439691 4.150427 1.405867 3.695353 0.000000 4.365414 1.418425 3.594221 1.337507 4.558219 5.831451 2.227244 2.589491 2.184975 0.000000 6.761000 2.515804 3.664982 4.535475 5.785223 5.741257 3.322331 1.543784 4.441592 3.512299 0.000000 1.258106 3.656265 2.916264 2.620205 1.442861 3.693721 2.500663 5.028026 1.476396 3.637287 5.661388 0.000000 3.561970 3.713363 1.418049 4.155505 1.319865 1.385163 2.369774 4.561170 2.765679 4.529150 4.993871 2.432553 0.000000 6.447281 2.112355 3.011704 4.356184 5.293409 5.112901 2.818182 1.107877 4.095719 3.373997 2.196998 5.281700 4.405356 0.000000 6.727220 2.086582 4.171515 3.984266 6.148935 6.492060 3.397213 1.103866 4.308098 2.693679 2.186168 5.729485 5.539131 1.771715 0.000000 5.286692 2.192008 4.592992 2.163762 5.642472 6.880759 3.263622 2.886039 3.246241 1.088019 3.754719 4.669525 5.599765 3.768159 2.569717 0.000000 5.193181 2.819180 1.020780 4.414810 3.340044 2.593274 2.120467 2.975400 3.389146 4.122814 3.329127 3.936803 2.145033 2.573178 4.028254 5.009146 0.000000 6.766801 2.791550 4.277529 4.385275 6.114014 6.381860 3.683391 2.191305 4.533388 3.378979 1.103240 5.788748 5.511265 3.112509 2.533855 3.450815 4.144062 0.000000 7.835179 3.460835 4.508446 5.563078 6.754138 6.457729 4.312276 2.185965 5.494460 4.454683 1.104581 6.712079 5.857736 2.524529 2.527455 4.549657 3.982254 1.789987 0.000000 6.466614 2.809285 3.135775 4.716709 5.226995 4.946004 3.142088 2.206482 4.315588 3.941850 1.104876 5.323766 4.344723 2.579768 3.114964 4.422332 2.733051 1.782924 1.788940 0.000000 5.624420 5.066541 2.606093 6.104648 3.280701 1.016082 3.981042 5.385965 4.779604 6.199145 5.568374 4.551618 2.128021 4.897884 6.433696 7.194885 2.410711 6.329019 6.137436 4.735723 0.000000 4.730875 5.728698 3.284220 6.111631 2.498004 1.016962 4.410766 6.424706 4.702320 6.572490 6.703066 3.940420 2.046498 6.104322 7.442808 7.645613 3.602691 7.288159 7.445973 5.887304 1.759825 0.000000 C7H9N5O 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 0 170.10779999999994 AuxInfo=1/0/N:11,8,10,9,7,12,13,6,4,3,5,2,1/CRV:3.3,4.3,5.3,6.3,7.3,9.2,11.2,13.1/rA:22O1NNN2N2NC3CC3C3CC3C3HHHHHHHHH/rB:;;;;;s2s3;s2;s4s7;s2s4;s8;s1s5s9;s3s5s6;s8;s8;s10;s3;s11;s11;s11;s6;s6;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.1758782 0.6830514 0.4513689 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= 4656 NPrTT= 24171 LenC2= 4372 LenP2D= 15331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 1.56D-03 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 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= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -620.029046446415 -618.956537984033 1.072508462382 -619.913900322772 -0.957362338738 -620.321364200901 -0.407463878129 -620.326085847826 -0.004721646925 -620.341151247520 -0.015065399694 -620.341827895003 -0.000676647483 -620.342496959913 -0.000669064910 -620.342580900571 -0.000083940658 -620.342632400834 -0.000051500263 -620.342633419412 -0.000001018578 -620.342689945315 -0.000056525904 -620.342690249978 -0.000000304662 -620.342690222285 0.000000027693 -620.342690341831 -0.000000119546 -620.342690348257 -0.000000006426 -620.342690348770 -0.000000000513 -620.342690348855 -0.000000000085 -620.342690348870 -0.000000000015 -620.342690348869 0.000000000001 -620.342690349 20 6.176048449801e+02 -3.008220795997e+03 9.896710851928e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 402653184 MDV= 341775008 LenX= 341775008 LenY= 341752663 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452388. 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= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.88D-15 1.45D-09 XBig12= 2.99D+02 1.20D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.88D-15 1.45D-09 XBig12= 1.01D+02 2.03D+00. 66 vectors produced by pass 2 Test12= 6.88D-15 1.45D-09 XBig12= 4.43D-01 7.37D-02. 66 vectors produced by pass 3 Test12= 6.88D-15 1.45D-09 XBig12= 4.17D-04 2.28D-03. 50 vectors produced by pass 4 Test12= 6.88D-15 1.45D-09 XBig12= 6.04D-08 3.23D-05. 10 vectors produced by pass 5 Test12= 6.88D-15 1.45D-09 XBig12= 5.93D-12 2.66D-07. 2 vectors produced by pass 6 Test12= 6.88D-15 1.45D-09 XBig12= 8.58D-16 6.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 326 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 112.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.598 -0.386 136.006 6.289 -3.971 58.626 266.901 -34.994 296.936 23.182 -19.594 90.854 (Enter /mnt/data/applications/G09/g09/l716.exe) PT787.300S 2017-06-20T22:56:28.000+02:00 -18.70956 -14.08203 -14.08031 -14.03750 -13.99777 -13.97967 -10.03487 -9.99730 -9.98281 -9.98269 -9.96397 -9.92872 -9.92693 -0.97090 -0.93624 -0.91350 -0.85639 -0.83506 -0.80734 -0.72910 -0.69800 -0.62407 -0.60853 -0.60215 -0.57956 -0.53131 -0.51365 -0.49846 -0.46866 -0.45644 -0.44599 -0.42822 -0.42409 -0.40379 -0.39775 -0.37212 -0.36208 -0.35033 -0.32953 -0.32675 -0.29265 -0.24857 -0.22221 -0.21504 -0.21404 -0.19415 -0.17594 -0.04672 -0.03060 -0.00780 -0.00311 0.04313 0.06266 0.07117 0.07284 0.08355 0.09643 0.10171 0.10657 0.12918 0.13146 0.14263 0.15501 0.16033 0.17495 0.20442 0.20935 0.21122 0.22386 0.22943 0.23768 0.23987 0.25198 0.26346 0.27736 0.28912 0.29230 0.30656 0.32191 0.32692 0.34327 0.34925 0.35292 0.37360 0.37840 0.39672 0.41070 0.42002 0.43815 0.45002 0.46157 0.46723 0.51378 0.51723 0.52654 0.52687 0.54831 0.56063 0.58586 0.62300 0.63266 0.66111 0.67659 0.69559 0.70950 0.74946 0.78482 0.79299 0.80489 0.81821 0.82789 0.84377 0.85705 0.86983 0.90352 0.90548 0.92494 0.94065 1.00425 1.01536 1.03774 1.04940 1.06867 1.07715 1.09883 1.11183 1.15297 1.19797 1.24812 1.29254 1.39798 1.41840 1.45713 1.51399 1.75062 22.32763 22.41048 22.47706 22.48948 22.56142 22.58500 22.69070 31.41986 31.45717 31.48466 31.53487 31.55542 41.59715 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 O N N N N N C C C C C C C H H H H H H H H H -0.210634 -0.178582 -0.430679 -0.027696 -0.056948 -0.627449 0.364977 -0.375344 -0.125585 -0.250329 -0.643883 0.017980 0.167174 0.215670 0.237794 0.265664 0.305685 0.245091 0.229119 0.216403 0.304599 0.356974 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O N N N N N C C C C C C C -0.210634 -0.178582 -0.124995 -0.027696 -0.056948 0.034124 0.364977 0.078120 -0.125585 0.015335 0.046730 0.017980 0.167174 0.00000 -3.21281208e+00 4.04006170e+00 -5.67337088e-01 1.43597991e+02 -3.86185655e-01 1.36006080e+02 6.28868748e+00 -3.97090170e+00 5.86261184e+01 -6.4228 -0.0006 -0.0004 0.0005 4.2247 8.5102 33.3840 59.6465 70.4380 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.1722 59.6018 70.4233 128.2179 167.3370 181.2912 208.5994 245.0029 298.1550 323.4086 355.0475 411.2960 438.1431 464.7490 481.1310 519.7594 586.8153 627.6339 642.1579 650.6836 679.9256 687.9098 749.3313 779.6293 787.5496 815.0024 928.9157 949.5459 971.5713 1026.9017 1071.6974 1087.5365 1151.2833 1184.6867 1209.4266 1254.5316 1307.2672 1320.9767 1336.4225 1344.8303 1383.9467 1397.9487 1423.7001 1468.6872 1476.1629 1489.0627 1529.6874 1539.9582 1602.2852 1623.5119 1650.6514 2990.6339 2992.7071 3060.7589 3090.9338 3102.2554 3230.2098 3536.7577 3554.6183 3706.9217 1.7970 2.3451 3.9175 3.5525 2.0519 2.5480 3.6896 1.4651 5.2514 5.3661 3.7483 4.2680 1.2280 8.3033 4.7604 1.1432 6.1492 3.5543 4.4512 10.3380 4.8512 8.3246 1.8822 3.4131 1.2787 7.0700 6.0574 2.5397 2.1944 3.1048 2.6308 2.0021 3.2298 2.1054 1.8777 2.0524 2.3548 1.6538 5.3206 1.3383 6.1723 1.2093 4.1177 1.0422 1.1033 1.0959 4.0606 4.6026 1.5399 6.9852 4.3534 1.0565 1.0455 1.0978 1.0997 1.1012 1.0983 1.0773 1.0463 1.1051 0.0012 0.0049 0.0114 0.0344 0.0339 0.0493 0.0946 0.0518 0.2750 0.3307 0.2784 0.4254 0.1389 1.0567 0.6493 0.1820 1.2476 0.8249 1.0815 2.5789 1.3214 2.3210 0.6227 1.2223 0.4673 2.7669 3.0796 1.3492 1.2204 1.9290 1.7802 1.3952 2.5223 1.7410 1.6182 1.9032 2.3710 1.7003 5.5988 1.4261 6.9652 1.3924 4.9175 1.3246 1.4164 1.4317 5.5981 6.4309 2.3293 10.8478 6.9886 5.5672 5.5168 6.0595 6.1903 6.2438 6.7520 7.9395 7.7890 8.9473 8.2002 1.1018 0.2954 7.8529 1.2824 11.5832 13.2679 0.6856 1.1225 0.6157 1.9330 2.0756 308.9108 1.3379 2.5028 93.6666 3.7075 6.3899 3.7054 5.7723 9.6656 11.6233 32.5457 0.9037 5.6943 1.8232 25.8322 17.4871 56.2845 26.4141 19.6885 10.5097 24.4003 12.4962 20.3224 12.7108 45.8435 5.8953 79.1823 6.3460 124.1198 15.9971 28.0666 13.0438 14.1116 8.7393 94.3105 282.0110 9.9940 666.5430 292.7598 34.7204 19.6480 2.4002 43.9265 23.0309 0.1548 12.5147 92.5754 43.0981 8 7 7 7 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