Gaussian 09 GINC-KIMIK2028 CBGUSER 000104890 EM64L-G09RevD.01 4-Aug-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 156.11939999999998 0 1 AuxInfo=1/0/N:8,9,7,10,6,5,2,3,4,1/CRV:4.3,5.2,8.1,9.1/rA:16SOO1O1NN2CCCC3HHHHHH/rB:;;;;s4s5;s5;s1s7;s1s5;s2s3s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28670.inp" -scrdir="/scratch/" chk=000104890.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 000104890 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 16 16 14 14 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 4 5 5 5 7 7 7 8 8 9 9 8 9 10 16 10 6 6 7 9 8 10 11 12 13 14 15 1.8064 1.8143 1.3554 0.981 1.2221 1.235 1.3116 1.4707 1.4658 1.5283 1.4985 1.0999 1.0956 1.0942 1.0971 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 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 8 10 6 6 7 4 5 5 5 8 8 10 1 1 1 7 7 12 1 1 1 5 5 14 2 2 3 1 2 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 9 16 7 9 9 5 8 10 11 10 11 11 7 12 13 12 13 13 5 14 15 14 15 15 3 7 7 93.2912 111.9288 115.4876 114.4989 107.7696 109.9136 107.312 109.0173 110.4726 109.1646 110.9534 109.8607 104.7292 109.0337 110.5108 112.5241 111.6202 108.3748 107.9265 107.3436 109.4307 112.1287 111.3382 108.5685 124.2657 110.6856 125.0486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 16 16 7 9 6 6 6 9 9 9 6 6 6 7 7 7 5 5 5 10 10 10 11 11 11 5 5 8 8 11 11 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 9 9 9 10 10 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 7 12 13 5 14 15 3 7 4 4 8 10 11 8 10 11 1 14 15 1 14 15 1 12 13 1 12 13 1 12 13 2 3 2 3 2 3 16.8621 -103.781 137.2005 8.5797 -112.4709 129.8888 0.0447 179.9152 143.9303 -89.999 176.461 -65.4306 55.3834 47.0281 165.1365 -74.0496 -162.9985 -44.9788 76.8857 -33.0106 85.009 -153.1265 -38.714 79.5851 -158.3112 -156.7269 -38.4277 83.676 82.0601 -159.6407 -37.5371 152.4086 -27.7221 -90.6546 89.2147 31.2207 -148.91 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 90 100 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 16 16 16 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= 2926 NPrTT= 14762 LenC2= 2769 LenP2D= 9848. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 3.49D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00293 0.00306 0.01312 0.02306 0.03623 0.03916 0.04314 0.04729 0.05510 0.06091 0.06577 0.06858 0.07263 0.09953 0.10351 0.10576 0.11369 0.13595 0.16185 0.18783 0.19952 0.21687 0.22592 0.24553 0.25095 0.25656 0.29876 0.32558 0.33124 0.33746 0.33969 0.34261 0.34328 0.34703 0.35733 0.38635 0.50999 0.51354 0.52851 0.91659 0.94138 RFO step: Lambda=-5.34949746D-07. 1 2 3 0.00257095 0.00000532 0.00000000 0.00000522 0.00000206 0.00000206 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 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 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 3.60462 3.63933 2.64026 1.88084 2.35181 2.41319 2.65039 2.76908 2.76573 2.93645 2.90447 2.08771 2.07595 2.07937 2.08110 2.07782 1.60068 1.91792 2.03151 2.18368 2.01102 1.99747 1.85063 1.93262 1.89176 1.95748 1.93923 1.89131 1.83780 1.90002 1.90196 1.95875 1.92626 1.93566 1.82990 1.94773 1.88359 1.90318 1.94322 1.95276 2.15501 1.91102 2.21709 -0.32100 -2.42455 1.74542 -0.08224 -2.14004 1.99076 0.00170 -3.12768 -2.96736 -0.20041 2.00525 -2.15053 -0.07814 -0.79911 1.32830 -2.88249 -2.24524 -0.15738 2.00563 0.52559 2.61344 -1.50673 0.64724 2.71172 -1.40281 -1.46420 0.60028 2.76894 2.69919 -1.51951 0.64914 -3.14076 0.01360 -1.07731 2.07705 1.06976 -2.05907 -0.00002 0.00012 0.00002 0.00000 -0.00007 -0.00006 0.00033 -0.00008 0.00001 0.00024 -0.00006 0.00002 0.00004 -0.00006 -0.00002 0.00004 -0.00002 0.00005 0.00013 -0.00009 -0.00004 0.00005 0.00003 0.00000 -0.00003 0.00001 0.00001 -0.00002 -0.00003 -0.00001 0.00003 0.00002 0.00004 -0.00005 0.00004 -0.00001 -0.00002 0.00002 -0.00003 0.00001 0.00008 -0.00013 0.00005 0.00001 0.00000 0.00005 0.00002 -0.00002 -0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00003 0.00000 0.00003 -0.00001 -0.00003 -0.00001 -0.00001 0.00000 0.00002 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00003 0.00002 0.00000 -0.00001 -0.00003 -0.00005 0.00001 -0.00001 0.00001 -0.00001 -0.00024 0.00014 -0.00006 0.00001 0.00005 -0.00004 0.00006 -0.00022 -0.00017 0.00032 -0.00006 -0.00009 -0.00002 0.00002 -0.00004 0.00000 -0.00006 -0.00008 -0.00001 -0.00032 0.00023 -0.00013 -0.00006 -0.00008 0.00001 -0.00035 0.00006 0.00041 0.00027 -0.00032 0.00003 -0.00023 0.00017 0.00007 0.00001 -0.00018 -0.00001 0.00010 -0.00002 0.00009 0.00003 0.00013 -0.00016 0.00060 0.00088 0.00097 -0.00036 -0.00039 -0.00039 -0.00010 -0.00063 0.00017 -0.00006 0.00013 -0.00037 0.00009 0.00044 -0.00006 0.00040 0.00041 0.00026 0.00043 0.00013 -0.00002 0.00015 -0.00069 -0.00103 -0.00098 -0.00036 -0.00070 -0.00065 -0.00068 -0.00102 -0.00097 -0.00067 -0.00123 -0.00103 -0.00158 -0.00090 -0.00145 0.00002 0.00052 -0.00008 0.00002 0.00002 -0.00012 0.00083 -0.00011 0.00002 0.00076 -0.00008 0.00003 0.00016 -0.00016 -0.00007 0.00004 0.00017 0.00034 0.00022 -0.00011 -0.00024 0.00003 0.00058 0.00018 -0.00007 -0.00006 -0.00007 -0.00054 0.00020 0.00047 -0.00002 -0.00003 -0.00002 -0.00055 -0.00001 -0.00029 -0.00003 0.00029 -0.00027 0.00027 0.00022 -0.00032 0.00011 0.00264 0.00232 0.00272 -0.00236 -0.00255 -0.00269 -0.00020 -0.00053 0.00010 -0.00035 -0.00009 0.00031 -0.00028 0.00030 0.00070 0.00011 0.00195 0.00175 0.00211 0.00159 0.00139 0.00175 -0.00203 -0.00136 -0.00212 -0.00260 -0.00193 -0.00268 -0.00182 -0.00115 -0.00190 -0.00452 -0.00487 -0.00371 -0.00406 -0.00422 -0.00456 -0.00022 0.00066 -0.00014 0.00003 0.00007 -0.00016 0.00088 -0.00033 -0.00015 0.00109 -0.00015 -0.00006 0.00015 -0.00014 -0.00012 0.00005 0.00012 0.00026 0.00021 -0.00042 -0.00001 -0.00010 0.00052 0.00010 -0.00006 -0.00040 -0.00001 -0.00013 0.00047 0.00015 0.00002 -0.00026 0.00015 -0.00048 0.00001 -0.00046 -0.00004 0.00038 -0.00029 0.00037 0.00025 -0.00019 -0.00005 0.00324 0.00320 0.00368 -0.00272 -0.00295 -0.00308 -0.00030 -0.00116 0.00027 -0.00041 0.00004 -0.00007 -0.00019 0.00075 0.00064 0.00052 0.00235 0.00200 0.00254 0.00172 0.00137 0.00191 -0.00273 -0.00240 -0.00309 -0.00296 -0.00263 -0.00332 -0.00250 -0.00217 -0.00287 -0.00520 -0.00609 -0.00474 -0.00564 -0.00511 -0.00601 3.60440 3.63999 2.64012 1.88087 2.35188 2.41303 2.65128 2.76875 2.76558 2.93754 2.90433 2.08765 2.07610 2.07923 2.08098 2.07787 1.60080 1.91818 2.03172 2.18325 2.01102 1.99737 1.85114 1.93273 1.89171 1.95708 1.93922 1.89118 1.83827 1.90017 1.90198 1.95849 1.92641 1.93518 1.82990 1.94727 1.88354 1.90356 1.94293 1.95313 2.15526 1.91083 2.21704 -0.31776 -2.42135 1.74911 -0.08496 -2.14299 1.98768 0.00140 -3.12883 -2.96710 -0.20082 2.00529 -2.15060 -0.07834 -0.79836 1.32894 -2.88198 -2.24289 -0.15538 2.00817 0.52731 2.61482 -1.50482 0.64451 2.70932 -1.40590 -1.46716 0.59766 2.76562 2.69669 -1.52168 0.64628 3.13723 0.00750 -1.08205 2.07141 1.06465 -2.06508 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000331 0.000061 0.007646 0.002571 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.279313e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 1 1 2 2 3 4 5 5 5 7 7 7 8 8 9 9 8 9 10 16 10 6 6 7 9 8 10 11 12 13 14 15 1.9075 1.9259 1.3972 0.9953 1.2445 1.277 1.4025 1.4653 1.4636 1.5539 1.537 1.1048 1.0985 1.1004 1.1013 1.0995 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-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 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 8 10 6 6 7 4 5 5 5 8 8 10 1 1 1 7 7 12 1 1 1 5 5 14 2 2 3 1 2 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 9 16 7 9 9 5 8 10 11 10 11 11 7 12 13 12 13 13 5 14 15 14 15 15 3 7 7 91.7123 109.8886 116.3969 125.1156 115.2232 114.4467 106.033 110.7312 108.39 112.1552 111.1097 108.364 105.298 108.863 108.9746 112.2281 110.3663 110.9051 104.8453 111.5966 107.9216 109.0443 111.3382 111.885 123.4729 109.4932 127.0297 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 9 9 9 8 8 8 16 16 7 9 6 6 6 9 9 9 6 6 6 7 7 7 5 5 5 10 10 10 11 11 11 5 5 8 8 11 1 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 9 9 9 10 10 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 7 12 13 5 14 15 3 7 4 4 8 10 11 8 10 11 1 14 15 1 14 15 1 12 13 1 12 13 1 12 13 2 3 2 3 2 -18.3921 -138.9163 100.0053 -4.712 -122.6153 114.0619 0.0976 -179.2026 -170.0174 -11.4827 114.8921 -123.2165 -4.4772 -45.7855 76.1058 -165.1548 -128.6425 -9.0173 114.914 30.1141 149.7393 -86.3294 37.0839 155.3699 -80.3751 -83.8924 34.3936 158.6487 154.6522 -87.0618 37.1933 180.0478 0.779 -61.7251 119.0061 61.2926 -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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.11939999999998 AuxInfo=1/0/N:8,9,7,10,6,5,2,3,4,1/CRV:4.3,5.2,8.1,9.1/rA:16SOO1O1NN2CCCC3HHHHHH/rB:;;;;s4s5;s5;s1s7;s1s5;s2s3s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 4.783877 0.000000 4.579260 2.279479 0.000000 4.550891 4.790284 3.433412 0.000000 2.660358 3.563831 2.766103 2.085378 0.000000 3.865221 3.906798 3.092866 1.234997 1.311559 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0.04319 0.13771 0.03129 -0.02513 -1.18901 -0.08352 0.79237 0.56950 0.79554 -1.32734 0.26956 0.05235 -0.50523 0.29348 -0.41668 0.50184 -0.31548 0.37838 0.37153 0.17611 0.31905 0.29888 -0.12581 0.48765 -0.00363 0.00118 -0.05520 0.00158 0.00439 -0.04630 -0.04637 -0.06145 -0.01268 0.00490 -0.00025 -0.00193 -0.00564 0.00001 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74102 1.22739 0.97699 1.00884 1.07956 0.82443 1.79158 1.79271 1.81312 0.21186 0.21169 0.20839 0.61507 0.62973 0.89140 0.36378 0.40756 0.90774 1.13229 0.85943 0.95240 0.86745 1.01282 1.24421 1.22111 0.19400 0.47526 0.43676 1.13251 0.85915 0.97950 0.83724 1.30684 1.02862 1.05461 0.42977 0.29630 0.25611 1.13272 0.85886 0.99696 0.91035 0.93309 1.19333 1.17756 0.31166 0.32058 0.32364 1.15933 0.83065 0.85508 0.67908 0.92271 0.92047 1.21616 0.12727 0.02003 0.34721 1.16021 0.82976 0.94825 0.86280 0.83546 0.86830 1.06876 0.19691 0.01160 0.18510 1.17427 0.81402 0.73969 0.54464 0.83970 0.84054 0.95988 0.02933 -0.00432 0.11859 1.17422 0.81415 0.72016 0.80400 0.83717 0.89835 0.96470 0.10967 0.17214 0.29317 1.17425 0.81418 0.72613 0.79349 0.84613 0.82979 0.99526 0.11465 0.12564 0.27040 1.17454 0.81389 0.81108 0.18995 0.88373 0.78419 0.81252 0.12868 0.14452 0.11315 0.51037 0.18280 0.51134 0.18284 0.50930 0.20171 0.51388 0.20900 0.51171 0.18624 0.47540 0.13202 -1.2814 -3.3128 -1.7913 3.9781 -53.8108 -73.5288 -69.0266 3.0128 -0.0815 -2.5520 11.6446 -8.0734 -3.5712 3.0128 -0.0815 -2.5520 -73.8273 32.3138 -4.0939 -30.6546 25.7537 -8.3773 -8.8151 14.6780 0.3502 5.6303 -782.7308 -891.1376 -170.0251 94.4646 6.6816 83.0091 6.8445 -12.5432 11.0438 -348.7148 -214.4055 -178.0834 -6.9465 -5.5907 31.5876 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.11939999999998 AuxInfo=1/0/N:8,9,7,10,6,5,2,3,4,1/CRV:4.3,5.2,8.1,9.1/rA:16SOO1O1NN2CCCC3HHHHHH/rB:;;;;s4s5;s5;s1s7;s1s5;s2s3s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 4.185813 0.000000 3.908764 2.327869 0.000000 4.352533 5.818656 4.723035 0.000000 2.700966 3.685498 2.830427 2.253943 0.000000 3.884237 4.662314 3.880136 1.277006 1.402528 0.000000 2.759921 2.397406 2.493001 3.570569 1.465332 2.437557 0.000000 1.907484 2.951968 3.563158 4.362011 2.412378 3.424722 1.553901 0.000000 1.925851 4.367621 3.206733 2.783137 1.463560 2.543740 2.473264 2.750806 0.000000 3.436118 1.397167 1.244524 4.600322 2.470625 3.543376 1.536982 2.564813 3.136629 0.000000 3.728552 2.652523 3.163001 3.712906 2.095030 2.447910 1.104768 2.207187 3.387794 2.157023 0.000000 2.490030 2.553216 3.745818 5.417706 3.355289 4.420016 2.216514 1.098547 3.631289 2.677563 2.755588 0.000000 2.492828 3.794323 4.524584 4.344706 2.836306 3.464181 2.194427 1.100355 3.298459 3.486890 2.425589 1.811141 0.000000 2.546165 5.421970 4.213834 2.370458 2.099201 2.637426 3.348777 3.534370 1.101269 4.182294 4.104710 4.505450 3.818503 0.000000 2.494210 4.376910 2.749302 3.430390 2.126524 3.238242 2.970347 3.426988 1.099537 3.089305 3.949659 4.108337 4.176718 1.823315 0.000000 4.876218 0.995300 2.424325 6.541149 4.430599 5.429753 3.277728 3.860057 5.001409 1.972015 3.562820 3.386345 4.757313 6.082960 4.812763 0.000000 1.4485934 0.9663019 0.7279456 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= 118 118 118 119 119 MxSgAt= 16 MxSgA2= 16. 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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 16 16 16 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= 2926 NPrTT= 14762 LenC2= 2766 LenP2D= 9784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.06D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -888.238158702776 -888.288425133855 -0.050266431080 -888.320629255444 -0.032204121589 -887.963399017384 0.357230238060 -888.423563132502 -0.460164115118 -888.446731099340 -0.023167966838 -888.451488857443 -0.004757758103 -888.452636154292 -0.001147296849 -888.452709689214 -0.000073534923 -888.452716195212 -0.000006505998 -888.452804083907 -0.000087888695 -888.452803737254 0.000000346653 -888.452804045632 -0.000000308379 -888.452804179782 -0.000000134150 -888.452804231551 -0.000000051769 -888.452804235362 -0.000000003811 -888.452804235437 -0.000000000075 -888.452804235446 -0.000000000008 -888.452804235465 -0.000000000019 -888.452804235 19 8.864869346255e+02 -3.381112567931e+03 9.635822412182e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27384008. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.04143900e-01 -1.30335027e+00 -7.04733866e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 16 8 8 8 7 7 6 6 6 6 1 1 1 1 1 1 0.030456040 -0.034181594 0.006078823 -0.012224107 -0.016089192 -0.022360208 -0.009155797 0.021553714 0.031378781 0.035541125 0.059085775 0.019941223 0.006063499 -0.114917355 0.033056454 -0.049239068 0.059132583 -0.051694401 -0.005350211 0.001680454 -0.014528118 -0.019458227 -0.002700527 0.004869720 0.029680532 0.016485912 0.011047914 0.009948996 0.000560669 -0.009217284 -0.002464562 -0.003750463 -0.006497876 -0.003357930 0.003581689 0.003115206 -0.001475010 -0.001776458 -0.004283345 -0.000300331 0.004926251 -0.008211710 0.001668807 0.002669334 0.002884629 -0.010333756 0.003739209 0.004420191 0.114917355 0.027055672 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -888.528807814897 -888.528870487517 -0.000062672620 -888.528863963967 0.000006523549 -888.528871421640 -0.000007457672 -888.528974957468 -0.000103535829 -888.528973040150 0.000001917319 -888.528975254567 -0.000002214418 -888.528975169950 0.000000084617 -888.528975299010 -0.000000129060 -888.528975306844 -0.000000007834 -888.528975307338 -0.000000000494 -888.528975307410 -0.000000000072 -888.528975307415 -0.000000000005 -888.528975307 13 8.854407579557e+02 -3.355862256395e+03 9.516885716586e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=27382982. IVT= 63222 IEndB= 63222 NGot= 939524096 MDV= 913103445 LenX= 913103445 LenY= 913088604 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= 7260 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 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 -88.102542 -18.841697 -18.799389 -18.799123 -14.132400 -14.089931 -10.069930 -10.001009 -9.977934 -9.961059 -7.702911 -5.726589 -5.722318 -5.710963 -1.063884 -1.048987 -0.970989 -0.915874 -0.766238 -0.732765 -0.672024 -0.619687 -0.583426 -0.538330 -0.500712 -0.473551 -0.455213 -0.445647 -0.443371 -0.411725 -0.398221 -0.389714 -0.386873 -0.370094 -0.354671 -0.344464 -0.312749 -0.307004 -0.266530 -0.251582 -0.213072 -0.206166 -0.114572 -0.084621 -0.035277 -0.008937 0.013173 0.064482 0.082153 0.087668 0.097366 0.119025 0.131345 0.135537 0.158993 0.170911 0.184708 0.194889 0.202355 0.233767 0.249979 0.262057 0.264966 0.302573 0.305964 0.332487 0.334324 0.368344 0.372512 0.396351 0.413313 0.443921 0.453891 0.476460 0.507410 0.517664 0.553967 0.564298 0.582572 0.591515 0.617484 0.619282 0.649262 0.679187 0.703344 0.709976 0.735232 0.759263 0.782668 0.828379 0.862796 0.882660 0.925576 0.941732 0.965876 1.031969 1.087150 1.102593 1.116443 1.147536 1.166444 1.322568 1.366579 1.539496 1.594731 1.664856 5.122892 5.131948 5.169721 7.330671 22.330089 22.494914 22.536986 22.585422 31.277810 31.425760 41.419515 41.457594 41.501661 191.561318 121.096384 29.116081 29.116886 29.117184 22.049562 22.044818 15.957345 15.957037 15.957468 15.956904 18.393513 17.454249 17.459639 17.475102 2.465116 2.518156 2.843948 2.087862 1.868372 1.706069 2.008196 2.037935 1.883643 1.666537 1.496967 2.055180 1.395943 2.309797 1.721378 1.664023 1.365338 1.693519 1.563898 2.003734 1.852628 2.042294 1.921483 2.407998 2.431817 2.153723 1.906747 2.495907 2.527133 2.298357 2.035526 2.104804 1.719447 2.101617 2.306894 1.623407 1.390993 1.509451 2.315145 1.930491 1.473798 1.932163 1.558639 1.987329 1.941679 1.755075 1.591802 1.516376 1.610407 2.155513 1.134610 1.912807 2.067050 2.695991 1.953281 2.099344 1.936538 2.240165 3.030689 2.586014 2.345521 2.366670 2.621224 2.574420 2.526440 2.492879 2.263741 2.508092 2.536696 2.469079 2.541232 2.471807 2.771827 2.697742 2.778235 2.794503 2.827264 2.771662 2.722830 3.012873 3.130689 2.955413 2.904740 2.671266 2.711994 2.863912 3.143526 3.109080 3.850792 4.850930 4.902682 5.193311 13.844186 13.883370 13.872158 29.689858 57.408197 57.392349 57.404139 57.383069 80.089462 80.062464 105.854912 105.848619 105.842193 495.111973 8.854407579557D+02 PT2286.400S Fri Aug 4 20:22:17 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O N N C C C C H H H H H H 0.297138 -0.395716 -0.180662 -0.158731 -0.078003 0.032845 -0.056356 -0.787726 -0.689911 0.143736 0.306832 0.305818 0.288986 0.277118 0.302050 0.392582 0.00000 -14.08993 -10.06993 -10.00101 -9.97793 -9.96106 -7.70291 -5.72659 -5.72232 -5.71096 -1.06388 -1.04899 -0.97099 -0.91587 -0.76624 -0.73277 -0.67202 -0.61969 -0.58343 -0.53833 -0.50071 -0.47355 -0.45521 -0.44565 -0.44337 -0.41172 -0.39822 -0.38971 -0.38687 -0.37009 -0.35467 -0.34446 -0.31275 -0.30700 -0.26653 -0.25158 -0.21307 -0.20617 -0.11457 -0.08462 -0.03528 -0.00894 0.01317 0.06448 0.08215 0.08767 0.09737 0.11902 0.13135 0.13554 0.15899 0.17091 0.18471 0.19489 0.20235 0.23377 0.24998 0.26206 0.26497 0.30257 0.30596 0.33249 0.33432 0.36834 0.37251 0.39635 0.41331 0.44392 0.45389 0.47646 0.50741 0.51766 0.55397 0.56430 0.58257 0.59152 0.61748 0.61928 0.64926 0.67919 0.70334 0.70998 0.73523 0.75926 0.78267 0.82838 0.86280 0.88266 0.92558 0.94173 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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 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 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 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S 0.74108 1.22730 0.97819 1.00850 1.08346 0.86052 1.80035 1.79081 1.80291 0.21102 0.21250 0.21042 0.71922 0.59661 0.75467 0.66434 0.43168 0.70415 1.13236 0.85939 0.95365 0.88787 1.03510 1.21218 1.20027 0.25619 0.44812 0.42898 1.13256 0.85912 0.98120 0.85072 1.25798 1.04539 1.06608 0.43562 0.28251 0.29121 1.13273 0.85891 0.99056 0.92908 0.95381 1.02344 1.31954 0.22775 0.35101 0.46467 1.15944 0.83077 0.85049 0.66919 0.98523 1.06107 0.96223 0.14814 0.29060 0.09064 1.16055 0.82955 0.96876 0.84082 0.94392 0.79420 0.93383 0.08557 0.16667 0.20472 1.17432 0.81407 0.73711 0.57873 0.81578 0.84611 0.95071 0.03448 0.00907 0.19216 1.17435 0.81419 0.71921 0.79714 0.87076 0.87245 0.89143 0.21304 0.12074 0.22230 1.17434 0.81427 0.72658 0.79833 0.93265 0.81251 0.87674 0.20133 0.11766 0.17475 1.17468 0.81397 0.81215 0.22076 0.81319 0.77987 0.82914 0.09470 0.11974 0.13389 0.50308 0.18355 0.50615 0.19319 0.51004 0.20111 0.50210 0.20126 0.50529 0.17507 0.46930 0.13828 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O N N C C C C H H H H H H 0.202264 -0.414117 -0.202387 -0.251507 -0.047801 0.071392 -0.152549 -0.695608 -0.629169 0.207907 0.313371 0.300659 0.288851 0.296640 0.319644 0.392413 0.00000 -1.23169072e+00 -1.08043352e+00 2.90584054e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1306 -2.7462 0.7386 4.2294 -61.7709 -70.7863 -69.4597 0.2639 2.7174 4.8117 5.5681 -3.4473 -2.1207 0.2639 2.7174 4.8117 -92.6563 49.7010 6.5517 -28.5468 14.3702 27.8221 -27.8604 8.1610 0.4239 18.3660 -848.7034 -660.1658 -458.6244 -21.7580 51.0411 -16.3672 118.0643 101.9794 122.7673 -317.2907 -231.1563 -202.5580 41.0877 40.3091 -11.6969 0 -888.5289753 7.057E-9 1.037E-4 4.1397206,-2.5630001,-1.5767205,0.1961865,2.020289,3.5774142 C01 [X(C4H6N2O3S1)] -1.2316907 -1.0804335 0.2905841 @ -0.000019589 -0.000110443 0.000035032 0.000022567 -0.000022599 -0.000035891 0.000024500 -0.000076263 -0.000025412 -0.000078659 -0.000010508 -0.000033667 -0.000305395 -0.000184722 0.000116930 0.000230899 0.000201415 -0.000222724 0.000013109 0.000143302 0.000199796 0.000179652 -0.000143296 -0.000053559 0.000089583 0.000119094 -0.000111999 0.000017294 0.000175198 0.000015902 -0.000030660 0.000015715 -0.000003158 -0.000010811 -0.000051771 0.000012349 -0.000064032 -0.000045428 0.000065542 -0.000017173 -0.000000596 0.000010966 -0.000040055 0.000021747 0.000022106 -0.000011232 -0.000030845 0.000007788 156.11939999999998 AuxInfo=1/0/N:8,9,7,10,6,5,2,3,4,1/CRV:4.3,5.2,8.1,9.1/rA:16SOO1O1NN2CCCC3HHHHHH/rB:;;;;s4s5;s5;s1s7;s1s5;s2s3s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000104890 EM64L-G09RevD.01 4-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 42 C1[X(C4H6N2O3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 156.11939999999998 0 1 AuxInfo=1/0/N:8,9,7,10,6,5,2,3,4,1/CRV:4.3,5.2,8.1,9.1/rA:16SOO1O1NN2CCCC3HHHHHH/rB:;;;;s4s5;s5;s1s7;s1s5;s2s3s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19796.inp" -scrdir="/scratch/" chk=000104890-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 000104890 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 32 16 16 16 14 14 12 12 12 12 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000266 0.000097 0.032386 0.011552 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.475822e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 630.2039287365 120 276 120 42 42 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 16 16 16 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.11939999999998 AuxInfo=1/0/N:8,9,7,10,6,5,2,3,4,1/CRV:4.3,5.2,8.1,9.1/rA:16SOO1O1NN2CCCC3HHHHHH/rB:;;;;s4s5;s5;s1s7;s1s5;s2s3s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;; 0.000000 4.185812 0.000000 3.908764 2.327868 0.000000 4.352534 5.818655 4.723035 0.000000 2.700967 3.685498 2.830427 2.253942 0.000000 3.884238 4.662314 3.880135 1.277006 1.402528 0.000000 2.759921 2.397405 2.493001 3.570569 1.465333 2.437557 0.000000 1.907484 2.951968 3.563158 4.362011 2.412379 3.424722 1.553901 0.000000 1.925851 4.367621 3.206733 2.783136 1.463560 2.543741 2.473264 2.750805 0.000000 3.436118 1.397167 1.244524 4.600322 2.470625 3.543376 1.536982 2.564813 3.136629 0.000000 3.728553 2.652523 3.163001 3.712906 2.095031 2.447910 1.104768 2.207188 3.387794 2.157024 0.000000 2.490031 2.553216 3.745818 5.417706 3.355290 4.420016 2.216514 1.098547 3.631289 2.677563 2.755587 0.000000 2.492829 3.794323 4.524585 4.344707 2.836307 3.464182 2.194428 1.100356 3.298460 3.486891 2.425589 1.811141 0.000000 2.546166 5.421970 4.213834 2.370457 2.099201 2.637426 3.348777 3.534370 1.101269 4.182295 4.104710 4.505450 3.818504 0.000000 2.494210 4.376909 2.749302 3.430391 2.126524 3.238243 2.970347 3.426988 1.099537 3.089304 3.949659 4.108337 4.176718 1.823316 0.000000 4.876219 0.995300 2.424325 6.541148 4.430599 5.429753 3.277728 3.860057 5.001410 1.972015 3.562820 3.386345 4.757313 6.082961 4.812762 0.000000 C4H6N2O3S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 156.11939999999998 AuxInfo=1/0/N:8,9,7,10,6,5,2,3,4,1/CRV:4.3,5.2,8.1,9.1/rA:16SOO1O1NN2CCCC3HHHHHH/rB:;;;;s4s5;s5;s1s7;s1s5;s2s3s7;s7;s8;s8;s9;s9;s2;/rC:;;;;;;;;;;;;;;;; 1.4485930 0.9663020 0.7279456 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= 2926 NPrTT= 14762 LenC2= 2766 LenP2D= 9784. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 120 RedAO= T EigKep= 4.06D-03 NBF= 120 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 120 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= 118 118 118 118 118 MxSgAt= 16 MxSgA2= 16. 1 Closed 1 0 1 -888.289564139400 -888.308829309385 -0.019265169985 -888.324230699478 -0.015401390092 -887.861665869048 0.462564830430 -888.498353809158 -0.636687940110 -888.513689271142 -0.015335461984 -888.525653541958 -0.011964270816 -888.528792432396 -0.003138890438 -888.529019413252 -0.000226980856 -888.529026282516 -0.000006869264 -888.528957367794 0.000068914722 -888.528956280778 0.000001087016 -888.528957565824 -0.000001285046 -888.528957581138 -0.000000015314 -888.528957615058 -0.000000033920 -888.528957619800 -0.000000004742 -888.528957620079 -0.000000000279 -888.528957620098 -0.000000000020 -888.528957620118 -0.000000000020 -888.528957620 19 8.854408689865e+02 -3.355862347206e+03 9.516885918626e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=27383178. IVT= 63418 IEndB= 63418 NGot= 939524096 MDV= 913103249 LenX= 913103249 LenY= 913088408 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= 7260 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= 16. Will process 17 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111 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= 939523812 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=27372284. 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= 7260 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 6.42D-15 1.96D-09 XBig12= 2.06D+02 1.03D+01. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 6.42D-15 1.96D-09 XBig12= 2.47D+02 3.96D+00. 48 vectors produced by pass 2 Test12= 6.42D-15 1.96D-09 XBig12= 8.95D-01 1.70D-01. 48 vectors produced by pass 3 Test12= 6.42D-15 1.96D-09 XBig12= 1.00D-03 4.54D-03. 41 vectors produced by pass 4 Test12= 6.42D-15 1.96D-09 XBig12= 2.35D-07 7.19D-05. 6 vectors produced by pass 5 Test12= 6.42D-15 1.96D-09 XBig12= 2.53D-11 7.22D-07. 3 vectors produced by pass 6 Test12= 6.42D-15 1.96D-09 XBig12= 4.73D-15 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 242 with 51 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 81.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 97.321 10.918 77.193 -7.456 2.164 71.095 199.898 42.264 141.255 -22.988 4.896 146.025 (Enter /mnt/data/applications/G09/g09/l716.exe) PT401.500S Fri Aug 4 20:24:09 2017 -88.10253 -18.84170 -18.79939 -18.79912 -14.13240 -14.08993 -10.06993 -10.00101 -9.97793 -9.96106 -7.70290 -5.72658 -5.72231 -5.71095 -1.06388 -1.04899 -0.97099 -0.91588 -0.76624 -0.73276 -0.67202 -0.61969 -0.58342 -0.53833 -0.50071 -0.47355 -0.45521 -0.44565 -0.44337 -0.41173 -0.39822 -0.38972 -0.38687 -0.37009 -0.35467 -0.34446 -0.31274 -0.30701 -0.26653 -0.25158 -0.21307 -0.20616 -0.11457 -0.08463 -0.03527 -0.00894 0.01317 0.06449 0.08215 0.08767 0.09737 0.11903 0.13135 0.13555 0.15901 0.17091 0.18472 0.19489 0.20236 0.23381 0.24999 0.26210 0.26497 0.30258 0.30601 0.33252 0.33433 0.36834 0.37254 0.39635 0.41334 0.44392 0.45388 0.47648 0.50739 0.51766 0.55398 0.56432 0.58256 0.59152 0.61748 0.61927 0.64926 0.67917 0.70333 0.70996 0.73522 0.75924 0.78266 0.82837 0.86280 0.88266 0.92555 0.94169 0.96589 1.03196 1.08715 1.10260 1.11644 1.14753 1.16646 1.32258 1.36658 1.53950 1.59473 1.66485 5.12291 5.13194 5.16974 7.33068 22.33009 22.49492 22.53699 22.58542 31.27781 31.42576 41.41951 41.45760 41.50166 191.56133 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S O O O N N C C C C H H H H H H 0.202055 -0.414139 -0.202434 -0.251502 -0.047865 0.071364 -0.152511 -0.695524 -0.628899 0.207995 0.313382 0.300640 0.288828 0.296612 0.319583 0.392414 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 S O O O N N C C C C 0.202055 -0.021724 -0.202434 -0.251502 -0.047865 0.071364 0.160871 -0.106056 -0.012704 0.207995 0.00000 1.53004955e+00 4.45658889e-01 -4.79091806e-01 9.73210546e+01 1.09175886e+01 7.71930851e+01 -7.45567992e+00 2.16352640e+00 7.10953263e+01 -16.3947 -11.8227 -0.0017 -0.0016 0.0012 7.4287 45.4623 55.0152 71.9727 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 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 45.4413 54.8834 71.9681 143.4270 222.5721 248.2064 315.4034 355.5358 378.2083 460.2053 488.6913 567.9325 607.2489 623.9916 646.9504 688.7844 779.4017 808.3996 857.7112 915.8488 947.8076 983.4878 997.7481 1043.7443 1125.1867 1168.5428 1210.2794 1217.2775 1257.6542 1265.3606 1297.9493 1332.0669 1374.8972 1453.2445 1459.6549 1675.3906 3045.6605 3049.4606 3059.2090 3129.1344 3145.8203 3523.0063 10.4045 7.4367 8.0741 4.3427 4.0565 4.3996 7.5782 7.1747 5.9037 8.4004 4.3661 4.0223 1.7202 6.6238 3.4074 3.9658 3.8984 3.5723 4.1455 1.5493 1.7716 2.4941 2.5972 2.3029 1.3809 1.4166 1.5492 1.4921 1.4167 1.4908 1.9754 2.3575 5.3547 1.0897 1.0910 9.6637 1.0785 1.0534 1.0630 1.1112 1.1086 1.0644 0.0127 0.0132 0.0246 0.0526 0.1184 0.1597 0.4442 0.5343 0.4976 1.0482 0.6143 0.7644 0.3737 1.5196 0.8403 1.1085 1.3953 1.3755 1.7968 0.7657 0.9377 1.4214 1.5234 1.4782 1.0301 1.1397 1.3370 1.3026 1.3202 1.4064 1.9608 2.4647 5.9638 1.3559 1.3695 15.9819 5.8946 5.7714 5.8616 6.4106 6.4637 7.7834 1.7874 2.6450 1.6817 7.3527 2.4829 1.7971 2.0395 2.2359 12.9622 1.3366 13.1790 49.5892 99.0941 13.0090 12.5110 47.1691 8.1443 37.3532 2.8280 43.4387 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