Gaussian 09 GINC-KIMIK2026 CBGUSER 000149486 EM64L-G09RevD.01 30-Jul-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 136.1313 0 1 AuxInfo=1/0/N:9,7,6,8,5,4,3,2,1/CRV:6.2,8.1/rA:19SO1NN2CCCCCHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s5;s1s6;s7;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4723.inp" -scrdir="/scratch/" chk=000149486.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 000149486 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 3 3 5 5 6 6 6 7 7 7 8 8 9 9 9 5 8 4 4 5 6 7 10 8 11 12 9 13 14 15 16 17 18 19 1.8302 1.8053 1.235 1.3101 1.4703 1.4686 1.5264 1.0983 1.5233 1.0997 1.0971 1.5167 1.0977 1.0973 1.0947 1.0932 1.0938 1.095 1.0959 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 4 4 5 2 1 1 1 3 3 7 3 3 3 8 8 11 5 5 5 9 9 13 1 1 1 6 6 15 7 7 7 17 17 18 1 3 3 3 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 8 5 6 6 3 3 7 10 7 10 10 8 11 12 11 12 12 9 13 14 13 14 14 6 15 16 15 16 16 17 18 19 18 19 19 93.2734 114.7642 115.0891 108.2415 109.9148 107.205 109.2415 106.4235 111.817 111.3222 110.6072 106.9696 111.267 111.5544 110.1663 109.5067 107.3876 111.4231 111.4567 109.4786 109.3676 108.4697 106.4805 103.9942 109.1529 111.11 111.3916 111.9692 109.1267 112.9295 111.6441 109.382 108.928 106.3383 107.3361 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 8 5 5 5 5 6 4 4 4 6 6 6 4 4 4 5 5 5 1 1 1 3 3 3 10 10 10 3 3 3 11 11 11 12 12 12 5 5 5 13 13 13 14 14 14 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 8 8 8 4 4 5 5 5 5 5 5 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 3 7 10 6 15 16 2 2 1 7 10 1 7 10 8 11 12 8 11 12 9 13 14 9 13 14 9 13 14 1 15 16 1 15 16 1 15 16 17 18 19 17 18 19 17 18 19 4.6123 125.9548 -114.6041 20.9973 -97.9811 141.628 -143.3758 89.9959 -160.6099 79.6834 -44.5958 -30.5401 -150.2469 85.4739 177.9421 57.5741 -62.3285 48.0524 -72.3155 167.7819 56.7443 -65.7341 176.728 175.2466 52.7682 -64.7697 -60.0753 177.4463 59.9084 -42.2484 75.1883 -162.2996 78.8201 -163.7432 -41.2311 -163.2858 -45.8492 76.6629 -73.6626 49.4844 168.1333 50.0096 173.1566 -68.1945 165.7596 -71.0934 47.5556 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 111 114 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15096 LenC2= 2969 LenP2D= 10397. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 4.09D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00415 0.00511 0.00639 0.00733 0.03578 0.03743 0.03865 0.04477 0.04631 0.04977 0.05458 0.05631 0.05692 0.05970 0.06694 0.08046 0.08339 0.08835 0.09321 0.10930 0.11526 0.12250 0.13498 0.15990 0.16030 0.16046 0.17722 0.19878 0.21169 0.22071 0.23310 0.24201 0.28541 0.29892 0.30859 0.32856 0.33770 0.33865 0.34029 0.34039 0.34107 0.34177 0.34223 0.34364 0.34427 0.34624 0.35604 0.40902 0.48810 0.94473 RFO step: Lambda=-8.76565570D-08. 1 2 3 0.00201878 0.00000268 0.00000000 0.00001862 0.00001853 0.00001853 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 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 3.60694 3.59435 2.44218 2.60024 2.79888 2.81192 2.91107 2.08447 2.90685 2.09060 2.08801 2.91221 2.09186 2.09503 2.08097 2.07868 2.08807 2.09043 2.08665 1.54468 2.05206 2.14480 2.07394 1.97932 1.80014 1.97368 1.87490 1.97099 1.90043 1.93642 1.86665 1.88420 1.91850 1.96090 1.96005 1.87239 1.96309 1.91084 1.87119 1.92628 1.92216 1.86705 1.85095 1.90223 1.87905 1.95905 1.95495 1.91427 1.93456 1.94047 1.93120 1.88736 1.88766 1.88063 -0.57531 1.55927 -2.58138 0.65320 -1.45933 2.74861 3.07294 0.10196 -2.58827 1.55853 -0.60066 0.38985 -1.74654 2.37747 3.05813 0.94434 -1.09275 0.08918 -2.02461 2.22148 1.17134 -0.97693 -2.99642 -3.07583 1.05909 -0.96040 -0.93662 -3.08489 1.17880 -0.53177 1.54368 -2.57700 1.53263 -2.67510 -0.51259 -2.63781 -0.56236 1.60015 -1.05850 1.04139 3.13056 1.08110 -3.10219 -1.01302 3.13866 -1.04463 1.04454 0.00002 -0.00004 -0.00016 0.00004 -0.00008 -0.00003 0.00000 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00006 0.00003 0.00003 0.00004 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00029 -0.00007 -0.00011 0.00017 -0.00001 0.00003 -0.00001 0.00000 -0.00004 -0.00001 -0.00002 -0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00034 -0.00031 0.00020 0.00024 0.00010 0.00005 -0.00011 -0.00022 -0.00001 0.00028 0.00002 -0.00009 0.00029 -0.00034 -0.00029 0.00025 0.00016 0.00000 -0.00004 0.00001 0.00000 -0.00001 0.00004 0.00000 0.00004 0.00001 -0.00004 -0.00003 0.00002 0.00005 -0.00003 -0.00001 0.00002 -0.00003 -0.00001 0.00152 0.00148 0.00127 -0.00058 -0.00055 -0.00061 0.00037 -0.00107 -0.00370 -0.00359 -0.00381 -0.00231 -0.00220 -0.00243 0.00335 0.00358 0.00341 0.00191 0.00215 0.00197 0.00060 0.00063 0.00060 0.00058 0.00061 0.00057 0.00096 0.00098 0.00095 -0.00053 -0.00049 -0.00052 -0.00039 -0.00036 -0.00039 -0.00021 -0.00017 -0.00020 0.00004 0.00009 0.00006 -0.00001 0.00004 0.00001 0.00003 0.00008 0.00005 -0.00002 -0.00016 -0.00013 -0.00007 -0.00017 -0.00011 -0.00002 0.00000 0.00016 -0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00004 0.00001 0.00001 0.00001 -0.00001 -0.00009 -0.00005 0.00021 0.00004 0.00016 -0.00004 0.00012 -0.00017 0.00013 -0.00007 0.00002 -0.00013 0.00002 -0.00006 0.00015 -0.00004 0.00007 -0.00016 0.00004 0.00001 0.00002 0.00000 0.00011 -0.00009 0.00017 -0.00019 0.00004 0.00005 0.00002 -0.00003 0.00006 0.00002 0.00003 -0.00009 0.00001 -0.00027 -0.00008 -0.00010 0.00034 0.00026 0.00025 0.00051 -0.00091 -0.00127 -0.00146 -0.00151 0.00011 -0.00008 -0.00014 0.00156 0.00145 0.00139 0.00014 0.00002 -0.00003 0.00026 0.00032 0.00017 0.00038 0.00044 0.00028 0.00039 0.00045 0.00029 -0.00033 -0.00016 -0.00008 -0.00031 -0.00014 -0.00005 -0.00014 0.00003 0.00011 0.00036 0.00041 0.00048 0.00031 0.00037 0.00043 0.00045 0.00051 0.00057 0.00026 -0.00025 -0.00024 0.00011 -0.00016 -0.00007 -0.00003 0.00000 0.00011 -0.00004 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00029 -0.00037 0.00039 0.00040 0.00027 0.00006 -0.00002 -0.00040 0.00009 0.00021 0.00005 -0.00015 0.00029 -0.00043 -0.00016 0.00020 0.00024 -0.00016 0.00000 0.00002 0.00002 -0.00001 0.00015 -0.00007 0.00021 -0.00019 0.00000 0.00000 0.00004 0.00002 0.00003 0.00000 0.00006 -0.00012 0.00001 0.00125 0.00139 0.00116 -0.00022 -0.00030 -0.00035 0.00090 -0.00200 -0.00498 -0.00505 -0.00532 -0.00221 -0.00227 -0.00255 0.00490 0.00502 0.00480 0.00205 0.00216 0.00194 0.00085 0.00094 0.00075 0.00097 0.00106 0.00088 0.00134 0.00143 0.00125 -0.00088 -0.00066 -0.00061 -0.00071 -0.00049 -0.00043 -0.00037 -0.00015 -0.00010 0.00040 0.00051 0.00054 0.00030 0.00041 0.00044 0.00048 0.00059 0.00062 3.60720 3.59410 2.44194 2.60035 2.79872 2.81185 2.91104 2.08447 2.90697 2.09055 2.08798 2.91218 2.09185 2.09502 2.08098 2.07869 2.08808 2.09044 2.08664 1.54497 2.05169 2.14519 2.07433 1.97959 1.80020 1.97367 1.87450 1.97108 1.90064 1.93647 1.86651 1.88449 1.91807 1.96074 1.96025 1.87263 1.96293 1.91084 1.87122 1.92629 1.92215 1.86720 1.85088 1.90244 1.87886 1.95905 1.95495 1.91431 1.93458 1.94050 1.93120 1.88742 1.88754 1.88063 -0.57406 1.56066 -2.58022 0.65298 -1.45962 2.74826 3.07384 0.09997 -2.59325 1.55348 -0.60598 0.38765 -1.74881 2.37492 3.06303 0.94936 -1.08795 0.09123 -2.02245 2.22343 1.17219 -0.97599 -2.99567 -3.07485 1.06015 -0.95952 -0.93528 -3.08346 1.18005 -0.53265 1.54302 -2.57760 1.53193 -2.67558 -0.51302 -2.63818 -0.56251 1.60005 -1.05810 1.04190 3.13110 1.08140 -3.10178 -1.01259 3.13914 -1.04404 1.04516 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000164 0.000023 0.006987 0.002019 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.295830e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 1 2 3 3 3 5 5 6 6 6 7 7 7 8 8 9 9 9 5 8 4 4 5 6 7 10 8 11 12 9 13 14 15 16 17 18 19 1.9087 1.902 1.2923 1.376 1.4811 1.488 1.5405 1.1031 1.5382 1.1063 1.1049 1.5411 1.107 1.1086 1.1012 1.1 1.105 1.1062 1.1042 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 5 4 4 5 2 1 1 1 3 3 7 3 3 3 8 8 11 5 5 5 9 9 13 1 1 1 6 6 15 7 7 7 17 17 18 1 3 3 3 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 8 5 6 6 3 3 7 10 7 10 10 8 11 12 11 12 12 9 13 14 13 14 14 6 15 16 15 16 16 17 18 19 18 19 19 88.5037 117.5747 122.8883 118.8279 113.4068 103.1407 113.0836 107.4238 112.9293 108.8867 110.9488 106.9514 107.9565 109.9222 112.3515 112.3028 107.2799 112.477 109.4833 107.2115 110.3675 110.1316 106.9744 106.0516 108.9896 107.6616 112.2454 112.0104 109.6795 110.8421 111.1809 110.6495 108.1378 108.1548 107.7519 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 8 5 5 5 5 6 4 4 4 6 6 6 4 4 4 5 5 5 1 1 1 3 3 3 10 10 10 3 3 3 11 11 11 12 12 12 5 5 5 13 13 13 14 14 1 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 5 5 5 8 8 8 4 4 5 5 5 5 5 5 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 3 7 10 6 15 16 2 2 1 7 10 1 7 10 8 11 12 8 11 12 9 13 14 9 13 14 9 13 14 1 15 16 1 15 16 1 15 16 17 18 19 17 18 19 17 18 -32.9628 89.3396 -147.9019 37.4255 -83.6132 157.4838 176.0667 5.8421 -148.297 89.297 -34.415 22.3369 -100.0691 136.2189 175.2178 54.1068 -62.6101 5.1097 -116.0014 127.2817 67.1128 -55.974 -171.6822 -176.2319 60.6813 -55.0269 -53.6644 -176.7512 67.5405 -30.4684 88.4464 -147.6511 87.8134 -153.2718 -29.3693 -151.1356 -32.2208 91.6817 -60.6476 59.6674 179.3678 61.9426 -177.7424 -58.0419 179.8321 -59.8529 -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|-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 0 136.1313 AuxInfo=1/0/N:9,7,6,8,5,4,3,2,1/CRV:6.2,8.1/rA:19SO1NN2CCCCCHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s5;s1s6;s7;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.740207 0.000000 2.665259 2.084215 0.000000 3.866763 1.235016 1.310122 0.000000 1.830220 3.335615 1.470346 2.343536 0.000000 2.628585 2.942136 1.468605 2.346257 2.381296 0.000000 2.742413 3.791557 2.481919 3.083664 1.526382 3.690804 0.000000 1.805279 4.197762 2.404805 3.616679 2.643117 1.523292 3.782985 0.000000 3.082986 5.274872 3.820756 4.459202 2.514228 4.823662 1.516689 4.612372 0.000000 2.385917 3.746447 2.131320 2.564703 1.098289 2.862364 2.171667 3.312707 2.772683 0.000000 2.983906 3.450902 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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 1 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|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 0.74102 1.22739 0.97707 1.00871 1.07415 0.83985 1.79621 1.79063 1.81064 0.21111 0.21229 0.20886 0.67420 0.59929 0.85862 0.50797 0.35404 0.84878 1.13269 0.85890 0.99318 0.90949 1.05112 1.11728 1.14444 0.28141 0.38446 0.31239 1.15934 0.83065 0.85452 0.67793 0.92806 0.92289 1.20880 0.05009 0.04537 0.35606 1.16021 0.82976 0.94732 0.86556 0.81384 0.90171 1.05768 0.08149 0.13885 0.17523 1.17436 0.81400 0.72465 0.72823 0.78438 0.86405 0.95584 0.03502 0.10806 0.29025 1.17429 0.81420 0.73680 0.59969 0.93369 0.75535 0.96255 0.16464 0.04879 0.17904 1.17426 0.81420 0.72876 0.57387 0.87029 0.89527 0.91374 0.05893 0.13766 0.16996 1.17422 0.81421 0.72121 0.76200 0.81463 0.92964 0.95437 0.08396 0.18608 0.26830 1.17419 0.81437 0.72478 0.67961 0.87245 0.93553 0.92411 0.13135 0.22926 0.21148 0.51464 0.17287 0.51452 0.24672 0.51410 0.22000 0.51266 0.24524 0.51646 0.26172 0.51296 0.20011 0.51093 0.21955 0.51296 0.24580 0.51474 0.26821 0.51414 0.25952 0.8638 -2.2944 -0.3257 2.4731 -66.3153 -60.4433 -62.3567 11.2002 1.4602 -0.7814 -3.2768 2.5951 0.6817 11.2002 1.4602 -0.7814 -35.2465 21.5376 3.3121 -12.9648 3.1948 -1.4638 -13.1997 10.8136 5.9842 -0.3051 -1071.2584 -708.2495 -129.1641 52.8766 12.3615 33.9403 -3.9553 0.3888 -4.7405 -320.6737 -200.1867 -151.4520 -3.0424 5.7065 10.4878 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1313 AuxInfo=1/0/N:9,7,6,8,5,4,3,2,1/CRV:6.2,8.1/rA:19SO1NN2CCCCCHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s5;s1s6;s7;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.782365 0.000000 2.668751 2.230774 0.000000 3.913147 1.292346 1.375989 0.000000 1.908708 3.587135 1.481104 2.444135 0.000000 2.757164 2.700970 1.488003 2.516161 2.556005 0.000000 2.884762 4.417993 2.518831 3.293436 1.540470 3.491693 0.000000 1.902048 4.193902 2.432087 3.753748 2.659201 1.538240 3.409975 0.000000 3.383621 5.828355 3.884721 4.617881 2.561865 4.835385 1.541073 4.442735 0.000000 2.474020 3.805094 2.113783 2.569588 1.103056 3.359241 2.191995 3.592576 2.778725 0.000000 3.227997 2.648695 2.110227 2.766548 3.233654 1.106298 4.413426 2.210065 5.690267 3.789840 0.000000 3.718440 2.703999 2.134354 2.851424 3.323428 1.104925 3.909916 2.208409 5.364746 4.189674 1.780715 0.000000 3.030943 4.667111 2.781973 3.745476 2.176219 3.320819 1.106965 3.036105 2.188088 3.099283 4.373254 3.530096 0.000000 3.838288 4.115487 2.703122 3.021085 2.147749 3.874088 1.108642 4.165602 2.186332 2.543589 4.760838 4.110517 1.780737 0.000000 2.488685 4.724520 2.948441 4.259600 3.028097 2.204854 3.260437 1.101204 4.258338 4.088116 3.097296 2.441092 2.558043 4.025258 0.000000 2.469273 4.848788 3.347173 4.584187 3.634905 2.201007 4.478125 1.099990 5.402423 4.457853 2.427101 2.786080 4.088235 5.260788 1.799575 0.000000 2.959045 6.348948 4.225693 5.174104 2.831574 4.932271 2.192611 4.215109 1.104957 3.120856 5.742765 5.562577 2.552486 3.108455 4.037485 5.034210 0.000000 3.808471 5.964558 4.188463 4.686984 2.829584 5.335716 2.197840 5.107165 1.106208 2.594999 6.061533 5.957743 3.112954 2.542089 5.107460 6.045441 1.790432 0.000000 4.359486 6.527679 4.699612 5.364030 3.518904 5.607027 2.189602 5.205615 1.104205 3.799388 6.544724 5.979599 2.524304 2.533017 4.824033 6.180463 1.789003 1.785445 0.000000 1.8578128 1.0763507 0.7772518 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 3081 NPrTT= 15096 LenC2= 2955 LenP2D= 10314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 4.00D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -778.410663907107 -778.474124247192 -0.063460340085 -778.436043162956 0.038081084237 -778.356233350454 0.079809812501 -778.596700571972 -0.240467221518 -778.607084021414 -0.010383449442 -778.610262578447 -0.003178557033 -778.610316179222 -0.000053600775 -778.610323673881 -0.000007494659 -778.610324107434 -0.000000433552 -778.610352544285 -0.000028436852 -778.610352620874 -0.000000076589 -778.610352393224 0.000000227650 -778.610352653445 -0.000000260221 -778.610352660142 -0.000000006697 -778.610352660212 -0.000000000070 -778.610352660251 -0.000000000039 -778.610352660255 -0.000000000004 -778.610352660 18 7.767985759475e+02 -2.959703419868e+03 8.415659172816e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25685300. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.39836464e-01 -9.02668839e-01 -1.28142836e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 8 7 7 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 0.039524866 -0.021225453 -0.007056440 -0.068263853 0.022229831 0.027418631 0.068057197 -0.086833887 0.022606247 0.000120273 0.076575913 -0.050678078 0.007557380 0.022022143 -0.005701109 -0.023508583 -0.024023761 0.018773492 -0.004086168 0.005455310 0.000050311 -0.020097370 -0.005540224 0.010931467 0.011156134 0.006857100 0.000550231 -0.000411395 0.005712639 -0.007262694 0.001341726 0.001219745 -0.008793389 -0.004244097 0.002873033 0.002365870 -0.004511713 -0.004334184 0.003746267 -0.005233895 0.005846527 -0.002637009 -0.003383165 -0.000437713 0.004418648 -0.000854993 -0.003795023 -0.003678935 0.000906950 -0.007272766 0.000603243 0.001815515 -0.000451308 -0.007108273 0.004115191 0.005122078 0.001451520 0.086833887 0.023858369 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -778.680622761454 -778.680815365693 -0.000192604239 -778.680794897558 0.000020468135 -778.680819311555 -0.000024413997 -778.680823345419 -0.000004033864 -778.680754413722 0.000068931697 -778.680754460680 -0.000000046958 -778.680754326454 0.000000134226 -778.680754538312 -0.000000211857 -778.680754587855 -0.000000049543 -778.680754588786 -0.000000000932 -778.680754588831 -0.000000000045 -778.680754588830 0.000000000002 -778.680754589 13 7.758363094791e+02 -2.929452779818e+03 8.270885722213e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=25683973. IVT= 61776 IEndB= 61776 NGot= 939524096 MDV= 914811590 LenX= 914811590 LenY= 914797225 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= 7021 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 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 -88.096639 -18.774245 -14.110128 -14.075347 -9.986164 -9.961862 -9.952229 -9.916498 -9.895830 -7.697417 -5.720622 -5.716842 -5.705827 -1.039239 -0.892859 -0.759615 -0.736727 -0.675435 -0.643972 -0.587437 -0.552567 -0.526783 -0.460727 -0.452726 -0.436389 -0.417136 -0.408758 -0.386924 -0.377449 -0.354259 -0.347187 -0.340929 -0.329520 -0.316228 -0.314173 -0.293854 -0.232682 -0.211028 -0.185324 -0.092697 -0.029999 0.002775 0.067746 0.075375 0.085170 0.101437 0.102530 0.117898 0.130048 0.132643 0.142706 0.160757 0.172972 0.178168 0.179096 0.190575 0.211546 0.218792 0.232214 0.238332 0.257808 0.267261 0.273121 0.287238 0.288090 0.316711 0.344802 0.357180 0.370732 0.392202 0.407933 0.421983 0.442820 0.446515 0.457440 0.514085 0.526184 0.570204 0.612204 0.621146 0.661169 0.672908 0.706655 0.720888 0.752394 0.761760 0.836514 0.882470 0.900670 0.927057 0.960172 0.971101 1.003662 1.048150 1.060888 1.081445 1.106415 1.143496 1.145803 1.155956 1.195657 1.240047 1.359656 1.417279 1.611809 5.138270 5.141956 5.206572 7.393243 22.441396 22.497101 22.582955 22.590791 22.644346 31.301841 31.452204 41.482790 191.630088 121.096218 29.117609 22.049681 22.044792 15.959192 15.958456 15.957216 15.957884 15.957569 18.392985 17.454181 17.458970 17.474052 2.412224 2.111751 1.894163 1.440508 1.683615 2.038090 1.638872 1.709975 1.358131 1.239188 1.936238 1.535190 1.126229 1.179817 1.488748 1.379450 1.384201 1.403934 1.459865 1.284893 1.735764 1.481615 1.634046 2.068536 1.889041 2.525267 2.486002 2.062065 2.130599 1.121585 1.969587 1.339237 1.291816 1.337347 1.214130 1.407097 1.581066 1.522463 1.227432 1.330058 1.219250 1.615766 1.694488 2.021664 1.675698 1.646536 1.385808 1.439555 1.467042 1.201675 1.528176 1.323299 1.335280 2.054684 2.569187 2.028106 1.817948 2.133435 2.649745 1.999008 2.412598 2.111500 2.186257 2.503945 2.369949 2.577540 2.554051 2.288911 2.407344 2.496720 2.374201 2.415079 2.573904 2.675863 2.998144 2.978603 2.747971 2.947823 2.994394 2.978587 2.613454 2.656401 2.607902 2.664448 2.822257 2.777774 3.161777 2.864313 2.975545 2.988651 3.776967 4.912331 13.845830 13.890276 13.870302 29.711638 57.410023 57.412075 57.391082 57.388474 57.376642 80.092937 80.057703 105.848515 495.181206 7.758363094792D+02 PT1139.600S 2017-07-30T14:15:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O N N C C C C C H H H H H H H H H H 0.259163 -0.185354 -0.033691 0.028345 -0.478833 -0.369037 -0.336946 -0.708629 -0.697137 0.312487 0.238752 0.265900 0.242098 0.221813 0.286929 0.269520 0.241237 0.217042 0.226342 0.00000 -9.96186 -9.95223 -9.91650 -9.89583 -7.69742 -5.72062 -5.71684 -5.70583 -1.03924 -0.89286 -0.75962 -0.73673 -0.67544 -0.64397 -0.58744 -0.55257 -0.52678 -0.46073 -0.45273 -0.43639 -0.41714 -0.40876 -0.38692 -0.37745 -0.35426 -0.34719 -0.34093 -0.32952 -0.31623 -0.31417 -0.29385 -0.23268 -0.21103 -0.18532 -0.09270 -0.03000 0.00278 0.06775 0.07538 0.08517 0.10144 0.10253 0.11790 0.13005 0.13264 0.14271 0.16076 0.17297 0.17817 0.17910 0.19058 0.21155 0.21879 0.23221 0.23833 0.25781 0.26726 0.27312 0.28724 0.28809 0.31671 0.34480 0.35718 0.37073 0.39220 0.40793 0.42198 0.44282 0.44652 0.45744 0.51409 0.52618 0.57020 0.61220 0.62115 0.66117 0.67291 0.70665 0.72089 0.75239 0.76176 0.83651 0.88247 0.90067 0.92706 0.96017 0.97110 1.00366 1.04815 1.06089 1.08145 1.10641 1.14350 1.14580 1.15596 1.19566 1.24005 1.35966 1.41728 1.61181 5.13827 5.14196 5.20657 7.39324 22.44140 22.49710 22.58296 22.59079 22.64435 31.30184 31.45220 41.48279 191.63009 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 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 -88.09664 -18.77425 -14.11013 -14.07535 -9.98616 -9.96186 -9.95223 -9.91650 -9.89583 -7.69742 -5.72062 -5.71684 -5.70583 -1.03924 -0.89286 -0.75962 -0.73673 -0.67544 -0.64397 -0.58744 -0.55257 -0.52678 -0.46073 -0.45273 -0.43639 -0.41714 -0.40876 -0.38692 -0.37745 -0.35426 -0.34719 -0.34093 -0.32952 -0.31623 -0.31417 -0.29385 -0.23268 -0.21103 -0.18532 -0.09270 -0.03000 0.00278 0.06775 0.07538 0.08517 0.10144 0.10253 0.11790 0.13005 0.13264 0.14271 0.16076 0.17297 0.17817 0.17910 0.19058 0.21155 0.21879 0.23221 0.23833 0.25781 0.26726 0.27312 0.28724 0.28809 0.31671 0.34480 0.35718 0.37073 0.39220 0.40793 0.42198 0.44282 0.44652 0.45744 0.51409 0.52618 0.57020 0.61220 0.62115 0.66117 0.67291 0.70665 0.72089 0.75239 0.76176 0.83651 0.88247 0.90067 0.92706 0.96017 0.97110 1.00366 1.04815 1.06089 1.08145 1.10641 1.14350 1.14580 1.15596 1.19566 1.24005 1.35966 1.41728 1.61181 5.13827 5.14196 5.20657 7.39324 22.44140 22.49710 22.58296 22.59079 22.64435 31.30184 31.45220 41.48279 191.63009 0.39616 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11462 0.00000 -0.00167 0.00005 0.00046 0.00445 0.01549 0.00209 0.01575 0.01009 0.01539 -0.01210 -0.00224 -0.00176 -0.00291 0.00757 0.00500 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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 1 S 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 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 H 1S|2S|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 0.74108 1.22730 0.97826 1.00807 1.07887 0.87578 1.80201 1.78945 1.80296 0.21067 0.21294 0.21051 0.74141 0.57630 0.75427 0.71264 0.38139 0.70252 1.13272 0.85894 0.98757 0.93256 0.92377 1.29335 1.08013 0.20834 0.45741 0.40311 1.15945 0.83076 0.85065 0.66818 0.94608 0.96084 1.09715 0.07532 0.14649 0.34063 1.16048 0.82964 0.95876 0.85591 0.88362 0.97164 0.83501 0.01098 0.21365 0.23507 1.17447 0.81407 0.72440 0.74958 0.75612 0.83688 0.95534 0.02859 0.14085 0.22851 1.17432 0.81431 0.73738 0.58662 0.90575 0.78285 0.94614 0.07945 0.06900 0.21483 1.17432 0.81425 0.72915 0.58246 0.87090 0.90546 0.87742 0.06802 0.13791 0.13610 1.17433 0.81423 0.71648 0.78903 0.81926 0.93221 0.89100 0.13732 0.21546 0.20660 1.17424 0.81440 0.72429 0.68590 0.85877 0.93011 0.91920 0.12382 0.22512 0.21266 0.50999 0.19401 0.50661 0.22540 0.50775 0.22900 0.51243 0.27301 0.50975 0.25921 0.51133 0.21309 0.50838 0.21439 0.50771 0.25974 0.50983 0.27770 0.50999 0.26611 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O N N C C C C C H H H H H H H H H H 0.193554 -0.277899 -0.075546 0.045232 -0.408823 -0.310656 -0.295994 -0.695913 -0.668522 0.295993 0.267995 0.263247 0.214559 0.231042 0.275580 0.277230 0.232545 0.212473 0.223904 0.00000 9.97630177e-01 -8.08367971e-01 8.43485094e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5357 -2.0547 2.1439 3.9049 -71.3595 -61.3380 -61.6302 10.4440 -2.9691 -0.9390 -6.5836 3.4379 3.1457 10.4440 -2.9691 -0.9390 -3.1510 28.8955 53.5842 -10.7966 3.5478 26.1297 -8.9760 16.2272 25.4371 -6.8298 -1234.7733 -655.2281 -229.3883 67.2295 -53.3804 34.0389 -8.4200 -32.8850 -16.7300 -318.5466 -223.8363 -162.3217 10.6706 -12.7268 13.5054 0 -778.6807546 7.054E-9 4.432E-5 -4.894719,2.5559992,2.3387197,7.7648789,-2.2074244,-0.6981314 C01 [X(C5H10N2O1S1)] 0.9976302 -0.808368 0.8434851 @ -0.000029765 -0.000029776 0.000000499 0.000152875 0.000026994 -0.000028569 0.000085047 -0.000125221 -0.000023070 -0.000168724 0.000012484 0.000040041 -0.000098614 0.000069807 0.000051267 -0.000048280 0.000031811 -0.000021927 -0.000009577 0.000007928 0.000015118 0.000084944 0.000008683 -0.000005070 -0.000017557 0.000017917 -0.000017593 0.000008481 -0.000013426 -0.000005151 0.000004804 0.000001197 0.000009677 0.000015503 -0.000006181 0.000003740 0.000008573 -0.000003875 -0.000000781 -0.000002868 0.000001129 -0.000005771 -0.000000849 -0.000009438 0.000007051 0.000017617 -0.000006608 -0.000017068 0.000002742 0.000004832 -0.000000389 -0.000005698 0.000015396 -0.000000829 0.000001348 -0.000003655 -0.000001174 136.1313 AuxInfo=1/0/N:9,7,6,8,5,4,3,2,1/CRV:6.2,8.1/rA:19SO1NN2CCCCCHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s5;s1s6;s7;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000149486 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C5H10N2OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 136.1313 0 1 AuxInfo=1/0/N:9,7,6,8,5,4,3,2,1/CRV:6.2,8.1/rA:19SO1NN2CCCCCHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s5;s1s6;s7;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5492.inp" -scrdir="/scratch/" chk=000149486-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 000149486 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 32 16 14 14 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 14.0030740 14.0030740 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 0 0 2 2 0 0 0 0 0 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 (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| 0.000288 0.000072 0.076812 0.028166 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.335774e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 547.8471591600 118 268 118 39 39 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1313 AuxInfo=1/0/N:9,7,6,8,5,4,3,2,1/CRV:6.2,8.1/rA:19SO1NN2CCCCCHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s5;s1s6;s7;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 4.782365 0.000000 2.668751 2.230774 0.000000 3.913147 1.292347 1.375989 0.000000 1.908708 3.587136 1.481104 2.444135 0.000000 2.757164 2.700970 1.488003 2.516161 2.556004 0.000000 2.884762 4.417993 2.518831 3.293436 1.540470 3.491693 0.000000 1.902047 4.193902 2.432086 3.753748 2.659201 1.538241 3.409975 0.000000 3.383621 5.828356 3.884721 4.617881 2.561866 4.835385 1.541072 4.442735 0.000000 2.474020 3.805094 2.113783 2.569587 1.103056 3.359240 2.191994 3.592575 2.778725 0.000000 3.227997 2.648695 2.110228 2.766549 3.233654 1.106298 4.413427 2.210065 5.690267 3.789840 0.000000 3.718440 2.704000 2.134354 2.851424 3.323428 1.104925 3.909916 2.208409 5.364746 4.189673 1.780714 0.000000 3.030943 4.667111 2.781973 3.745476 2.176219 3.320819 1.106965 3.036105 2.188087 3.099283 4.373255 3.530097 0.000000 3.838288 4.115487 2.703122 3.021085 2.147750 3.874088 1.108643 4.165602 2.186332 2.543589 4.760838 4.110517 1.780736 0.000000 2.488685 4.724521 2.948441 4.259600 3.028098 2.204854 3.260437 1.101205 4.258338 4.088116 3.097296 2.441092 2.558044 4.025259 0.000000 2.469273 4.848788 3.347174 4.584188 3.634905 2.201008 4.478125 1.099990 5.402423 4.457853 2.427101 2.786079 4.088236 5.260788 1.799575 0.000000 2.959046 6.348948 4.225694 5.174104 2.831574 4.932272 2.192610 4.215109 1.104957 3.120856 5.742766 5.562577 2.552485 3.108455 4.037485 5.034211 0.000000 3.808470 5.964558 4.188463 4.686984 2.829584 5.335715 2.197840 5.107164 1.106209 2.594998 6.061533 5.957743 3.112953 2.542089 5.107459 6.045441 1.790432 0.000000 4.359486 6.527679 4.699612 5.364030 3.518904 5.607027 2.189602 5.205615 1.104205 3.799387 6.544724 5.979599 2.524304 2.533017 4.824033 6.180462 1.789002 1.785446 0.000000 C5H10N2OS C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 136.1313 AuxInfo=1/0/N:9,7,6,8,5,4,3,2,1/CRV:6.2,8.1/rA:19SO1NN2CCCCCHHHHHHHHHH/rB:;;s2s3;s1s3;s3;s5;s1s6;s7;s5;s6;s6;s7;s7;s8;s8;s9;s9;s9;/rC:;;;;;;;;;;;;;;;;;;; 1.8578133 1.0763507 0.7772518 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= 3081 NPrTT= 15096 LenC2= 2955 LenP2D= 10314. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 118 RedAO= T EigKep= 4.00D-03 NBF= 118 NBsUse= 118 1.00D-06 EigRej= -1.00D+00 NBFU= 118 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= 117 117 117 117 117 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -778.457441760763 -778.172578694727 0.284863066035 -778.517521680237 -0.344942985510 -778.659172419040 -0.141650738803 -778.653202093232 0.005970325808 -778.675976454724 -0.022774361492 -778.680715079183 -0.004738624459 -778.680782735381 -0.000067656197 -778.680783982463 -0.000001247083 -778.680775565194 0.000008417270 -778.680775634873 -0.000000069680 -778.680775490391 0.000000144482 -778.680775682436 -0.000000192044 -778.680775725816 -0.000000043380 -778.680775727080 -0.000000001264 -778.680775727111 -0.000000000032 -778.680775727118 -0.000000000007 -778.680775727 17 7.758362604063e+02 -2.929452828486e+03 8.270886331921e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=25684169. IVT= 61972 IEndB= 61972 NGot= 939524096 MDV= 914811394 LenX= 914811394 LenY= 914797029 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=25677893. 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= 7021 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 5.13D-15 1.67D-09 XBig12= 2.01D+02 1.05D+01. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 5.13D-15 1.67D-09 XBig12= 2.63D+02 5.00D+00. 57 vectors produced by pass 2 Test12= 5.13D-15 1.67D-09 XBig12= 1.29D+00 1.32D-01. 57 vectors produced by pass 3 Test12= 5.13D-15 1.67D-09 XBig12= 6.04D-04 2.51D-03. 34 vectors produced by pass 4 Test12= 5.13D-15 1.67D-09 XBig12= 8.05D-08 5.96D-05. 3 vectors produced by pass 5 Test12= 5.13D-15 1.67D-09 XBig12= 1.06D-11 4.33D-07. 1 vectors produced by pass 6 Test12= 5.13D-15 1.67D-09 XBig12= 7.63D-16 3.59D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 266 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 87.76 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 105.120 -4.312 91.782 4.909 4.824 66.390 204.324 -30.148 164.353 15.204 11.570 117.300 (Enter /mnt/data/applications/G09/g09/l716.exe) PT475.400S 2017-07-30T14:17:36.000+02:00 -88.09663 -18.77424 -14.11013 -14.07535 -9.98616 -9.96186 -9.95223 -9.91650 -9.89583 -7.69741 -5.72062 -5.71684 -5.70582 -1.03924 -0.89286 -0.75962 -0.73673 -0.67544 -0.64397 -0.58744 -0.55257 -0.52678 -0.46073 -0.45272 -0.43639 -0.41714 -0.40876 -0.38693 -0.37745 -0.35426 -0.34719 -0.34093 -0.32952 -0.31623 -0.31417 -0.29385 -0.23269 -0.21103 -0.18533 -0.09270 -0.03000 0.00277 0.06774 0.07536 0.08516 0.10143 0.10252 0.11790 0.13004 0.13264 0.14270 0.16075 0.17297 0.17816 0.17909 0.19057 0.21154 0.21879 0.23221 0.23830 0.25781 0.26725 0.27311 0.28724 0.28808 0.31668 0.34479 0.35718 0.37073 0.39218 0.40792 0.42198 0.44281 0.44651 0.45746 0.51410 0.52619 0.57020 0.61222 0.62117 0.66118 0.67294 0.70667 0.72089 0.75239 0.76177 0.83652 0.88247 0.90066 0.92706 0.96016 0.97110 1.00367 1.04815 1.06088 1.08144 1.10641 1.14349 1.14581 1.15594 1.19566 1.24004 1.35965 1.41728 1.61179 5.13827 5.14198 5.20657 7.39325 22.44140 22.49710 22.58296 22.59079 22.64435 31.30184 31.45220 41.48279 191.63009 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S O N N C C C C C H H H H H H H H H H 0.193718 -0.277898 -0.075396 0.045244 -0.409064 -0.310682 -0.296079 -0.696055 -0.668508 0.296002 0.267993 0.263262 0.214590 0.231073 0.275619 0.277250 0.232550 0.212475 0.223906 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 S O N N C C C C C 0.193718 -0.277898 -0.075396 0.045244 -0.113062 0.220574 0.149584 -0.143187 0.000424 0.00000 -1.11287042e+00 7.61429230e-01 7.36149814e-01 1.05120152e+02 -4.31191477e+00 9.17821497e+01 4.90854936e+00 4.82402168e+00 6.63898042e+01 -0.0020 0.0021 0.0025 6.7344 11.0614 17.7603 36.7402 101.3208 126.2174 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.1594 101.1904 126.1790 170.7632 204.8589 222.4469 250.4394 350.4558 357.1796 406.1829 422.7835 497.0938 643.5089 653.7198 738.7760 781.2552 812.8029 849.4332 911.4765 997.2646 1014.4823 1043.4620 1066.4432 1087.9245 1114.5279 1138.0396 1174.3673 1194.8613 1219.0511 1257.6365 1265.8771 1291.5805 1314.0639 1331.5618 1348.8073 1390.2226 1454.6611 1464.3599 1468.2068 1474.6474 1486.6817 2981.9681 2984.0656 3004.5287 3036.4981 3045.6625 3061.7964 3063.8923 3080.5770 3088.2713 3127.2242 4.7939 2.6146 3.2765 1.7611 1.7755 5.0877 1.9508 4.2940 6.0374 5.8329 4.7718 4.2223 4.1022 2.9612 6.4436 2.4590 1.3109 1.7184 2.0868 1.4135 2.3014 1.5686 2.1405 3.9034 2.3006 1.7605 1.3333 1.5771 2.0059 1.2466 1.4014 1.2533 2.4094 1.5462 1.8709 1.2075 1.0824 1.0774 1.0861 1.0439 1.0544 1.0375 1.0589 1.0590 1.0984 1.0665 1.0958 1.0889 1.0998 1.0997 1.1079 0.0037 0.0158 0.0307 0.0303 0.0439 0.1483 0.0721 0.3107 0.4538 0.5670 0.5025 0.6147 1.0009 0.7456 2.0721 0.8843 0.5102 0.7305 1.0215 0.8283 1.3955 1.0063 1.4343 2.7220 1.6837 1.3434 1.0834 1.3266 1.7563 1.1617 1.3231 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