Gaussian 09 GINC-KIMIK2026 CBGUSER 000048847 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 170.10119999999995 0 1 AuxInfo=1/0/N:13,10,9,8,6,11,7,5,12,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s5;s6;s5;s7;s8s9;s2s4;s1s3s7;s11;s6;s8;s9;s4;s10;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6803.inp" -scrdir="/scratch/" chk=000048847.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 000048847 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 13 13 13 12 22 11 12 5 11 17 6 8 7 14 9 12 10 15 10 16 18 13 19 20 21 1.3614 0.981 1.2268 1.2356 1.3953 1.4012 1.0179 1.3947 1.3948 1.3949 1.0879 1.3949 1.454 1.3949 1.081 1.3949 1.0864 1.0863 1.5081 1.0936 1.0935 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 11 4 4 6 5 5 7 6 6 9 5 5 10 7 7 10 8 8 9 2 2 4 1 1 3 11 11 11 19 19 20 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 22 11 17 17 6 8 8 7 14 14 9 12 12 10 15 15 10 16 16 9 18 18 4 13 13 3 7 7 19 20 21 20 21 21 111.8426 128.1222 115.2677 116.6101 120.0237 119.977 119.9992 120.0073 119.6664 120.3263 119.9936 120.0344 119.972 120.0026 124.2897 115.7077 120.0008 122.442 117.5573 119.9965 120.0434 119.9601 127.4409 120.7923 111.7666 122.0745 112.4938 125.4316 109.7308 109.8247 109.8467 108.985 109.5382 108.8954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 11 11 17 17 5 5 17 17 4 4 8 8 4 4 6 6 5 5 14 14 6 6 12 12 6 6 9 9 5 5 15 15 7 7 16 16 2 2 2 4 4 4 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 5 5 5 5 11 11 11 11 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 13 13 13 3 7 6 8 6 8 2 13 2 13 7 14 7 14 10 15 10 15 9 12 9 12 10 16 10 16 1 3 1 3 9 18 9 18 8 18 8 18 19 20 21 19 20 21 -0.0203 -179.9619 179.919 0.0044 -0.0434 -179.958 0.1859 -179.996 -179.8521 -0.0341 -179.9194 0.0702 -0.0047 179.9848 179.9289 -0.0646 0.0142 -179.9793 0.0 -179.9626 -179.9895 0.0479 -0.0047 179.9974 179.9579 -0.04 179.9003 -0.039 -0.0623 179.9984 -0.019 -179.9967 179.9751 -0.0026 0.0142 179.992 -179.9878 -0.0101 118.0439 -1.737 -121.4796 -61.7879 178.4312 58.6886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 110 132 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 24171 LenC2= 4263 LenP2D= 14780. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 5.98D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00554 0.01070 0.01374 0.01674 0.01714 0.01753 0.01917 0.02032 0.02153 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02201 0.06025 0.07136 0.07418 0.12448 0.14811 0.16000 0.16000 0.16000 0.16003 0.16043 0.16100 0.16426 0.21737 0.22331 0.22966 0.23274 0.23749 0.24805 0.25008 0.25261 0.29750 0.31036 0.34341 0.34400 0.34596 0.35109 0.35194 0.35331 0.35672 0.36110 0.38882 0.41926 0.42512 0.43677 0.44837 0.46248 0.46476 0.46536 0.47166 0.48195 0.51617 0.56355 0.86407 0.87018 RFO step: Lambda=-2.21037376D-07. 1 2 0.00091792 0.00000098 0.00000093 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 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 2.65241 1.87947 2.38999 2.37368 2.68935 2.64593 1.93345 2.67589 2.69018 2.67238 2.07352 2.68029 2.80944 2.66789 2.06234 2.66413 2.06479 2.06952 2.88849 2.08970 2.07692 2.08953 1.89571 2.24756 2.01063 2.02500 2.04945 2.14822 2.08551 2.10111 2.11945 2.06263 2.10043 2.05055 2.13220 2.08434 2.08011 2.11873 2.07525 2.08688 2.12105 2.11971 2.07399 2.08948 2.15678 2.14358 1.98283 2.11917 1.96776 2.19625 1.94092 1.89469 1.94523 1.89671 1.88685 1.89849 -0.00028 -3.14135 -3.14119 0.00054 -0.00033 3.14140 -0.00161 3.13743 3.14071 -0.00343 -3.14146 0.00009 0.00000 3.14155 3.14150 0.00008 0.00004 -3.14137 -0.00004 3.14155 3.14158 -0.00001 0.00005 -3.14158 -3.14155 0.00001 3.14136 0.00031 -0.00023 -3.14127 -0.00004 -3.14159 3.14138 -0.00017 -0.00001 3.14154 -3.14156 -0.00001 2.04914 -0.03664 -2.12725 -1.08992 3.10748 1.01687 0.00004 0.00005 -0.00001 0.00016 0.00000 0.00012 0.00004 0.00001 0.00002 0.00002 0.00004 0.00001 0.00011 0.00009 0.00002 0.00007 0.00004 0.00001 0.00009 0.00005 0.00006 0.00004 0.00000 0.00003 0.00001 -0.00004 -0.00007 0.00006 0.00001 0.00003 -0.00002 -0.00001 -0.00001 -0.00005 0.00005 -0.00004 0.00003 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00002 0.00004 0.00005 -0.00008 0.00003 -0.00004 0.00000 -0.00002 -0.00003 0.00002 0.00001 0.00000 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00017 0.00003 0.00000 0.00014 0.00000 0.00015 0.00002 0.00004 0.00005 -0.00001 0.00004 0.00001 0.00011 0.00005 0.00001 0.00001 0.00005 0.00003 0.00008 0.00003 0.00006 0.00003 -0.00007 0.00007 0.00001 -0.00007 -0.00017 0.00019 -0.00001 0.00000 0.00005 -0.00005 0.00006 -0.00010 0.00004 -0.00004 -0.00008 0.00012 -0.00008 -0.00003 0.00011 0.00007 -0.00004 -0.00004 0.00004 0.00010 -0.00014 0.00017 -0.00011 -0.00006 -0.00004 -0.00005 -0.00007 0.00005 0.00006 0.00004 0.00017 -0.00019 0.00000 -0.00002 0.00000 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00018 -0.00019 0.00018 -0.00020 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00021 0.00020 0.00022 0.00022 0.00021 0.00023 0.00024 0.00004 -0.00004 0.00000 -0.00002 0.00008 0.00006 -0.00004 -0.00005 0.00003 0.00007 0.00000 0.00013 0.00016 0.00003 0.00016 0.00007 0.00000 0.00020 0.00009 0.00010 0.00008 0.00010 -0.00004 0.00014 -0.00009 0.00002 -0.00007 0.00006 0.00012 -0.00019 0.00007 -0.00014 -0.00004 0.00017 -0.00010 0.00034 -0.00023 0.00005 0.00014 -0.00019 0.00001 0.00008 -0.00009 0.00008 0.00009 -0.00017 -0.00003 -0.00004 0.00007 -0.00009 -0.00010 0.00021 -0.00005 -0.00005 0.00007 0.00002 -0.00002 0.00004 0.00004 0.00000 0.00000 -0.00017 -0.00025 -0.00013 -0.00021 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00005 0.00000 0.00004 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00273 -0.00255 -0.00270 -0.00264 -0.00247 -0.00262 0.00007 0.00007 -0.00005 0.00014 -0.00002 0.00022 0.00008 0.00000 0.00001 0.00002 0.00011 0.00002 0.00024 0.00021 0.00005 0.00017 0.00011 0.00003 0.00028 0.00012 0.00016 0.00011 0.00003 0.00002 0.00014 -0.00017 -0.00016 0.00011 0.00005 0.00012 -0.00014 0.00002 -0.00007 -0.00013 0.00021 -0.00014 0.00026 -0.00011 -0.00003 0.00011 -0.00008 0.00008 0.00005 -0.00012 0.00012 0.00019 -0.00031 0.00014 -0.00015 0.00001 -0.00013 -0.00015 0.00014 0.00000 0.00002 0.00012 0.00019 -0.00021 0.00004 0.00003 0.00000 -0.00001 -0.00017 -0.00026 -0.00013 -0.00022 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00002 -0.00003 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00023 -0.00019 0.00022 -0.00020 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00251 -0.00234 -0.00248 -0.00242 -0.00225 -0.00239 2.65247 1.87954 2.38994 2.37382 2.68933 2.64615 1.93353 2.67589 2.69018 2.67241 2.07364 2.68030 2.80968 2.66809 2.06239 2.66431 2.06490 2.06955 2.88877 2.08982 2.07707 2.08964 1.89574 2.24758 2.01077 2.02483 2.04929 2.14833 2.08556 2.10124 2.11930 2.06265 2.10036 2.05041 2.13241 2.08420 2.08037 2.11862 2.07522 2.08699 2.12098 2.11979 2.07403 2.08936 2.15689 2.14377 1.98252 2.11931 1.96762 2.19626 1.94080 1.89454 1.94538 1.89671 1.88687 1.89860 -0.00009 -3.14156 -3.14115 0.00056 -0.00033 3.14139 -0.00178 3.13717 3.14058 -0.00365 -3.14146 0.00011 0.00001 3.14158 3.14148 0.00007 0.00002 -3.14140 -0.00003 3.14155 3.14158 -0.00002 0.00003 3.14159 -3.14156 0.00000 3.14159 0.00013 -0.00002 -3.14148 -0.00002 -3.14157 3.14139 -0.00016 0.00000 3.14155 -3.14156 -0.00001 2.04663 -0.03899 -2.12973 -1.09234 3.10522 1.01448 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000158 0.000036 0.004227 0.000918 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.642034e-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 R20 R21 R22 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 11 13 13 13 12 22 11 12 5 11 17 6 8 7 14 9 12 10 15 10 16 18 13 19 20 21 1.4036 0.9946 1.2647 1.2561 1.4231 1.4002 1.0231 1.416 1.4236 1.4142 1.0973 1.4183 1.4867 1.4118 1.0913 1.4098 1.0926 1.0951 1.5285 1.1058 1.0991 1.1057 -DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 12 5 5 11 4 4 6 5 5 7 6 6 9 5 5 10 7 7 10 8 8 9 2 2 4 1 1 3 11 11 11 19 19 20 1 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 22 11 17 17 6 8 8 7 14 14 9 12 12 10 15 15 10 16 16 9 18 18 4 13 13 3 7 7 19 20 21 20 21 21 108.6162 128.7756 115.2006 116.0238 117.4247 123.0841 119.4912 120.3849 121.4354 118.1797 120.346 117.4877 122.1663 119.4242 119.1817 121.3942 118.9031 119.5694 121.5275 121.4507 118.8307 119.7186 123.5742 122.8179 113.6078 121.4197 112.7445 125.8358 111.2067 108.558 111.4537 108.6733 108.1086 108.7754 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 11 11 17 17 5 5 17 17 4 4 8 8 4 4 6 6 5 5 14 14 6 6 12 12 6 6 9 9 5 5 15 15 7 7 16 16 2 2 2 4 4 1 1 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 12 12 5 5 5 5 11 11 11 11 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 12 12 12 12 10 10 10 10 10 10 10 10 13 13 13 13 13 3 7 6 8 6 8 2 13 2 13 7 14 7 14 10 15 10 15 9 12 9 12 10 16 10 16 1 3 1 3 9 18 9 18 8 18 8 18 19 20 21 19 20 -0.0159 -179.986 -179.9772 0.0307 -0.0189 179.989 -0.0923 179.7616 179.9497 -0.1965 -179.9927 0.0053 -0.0002 179.9977 179.9945 0.0046 0.0025 -179.9874 -0.0025 179.9977 179.9994 -0.0003 0.0029 180.0006 -179.9973 0.0003 179.9865 0.018 -0.0133 -179.9818 -0.0021 -179.9996 179.9875 -0.01 -0.0006 179.9969 -179.9982 -0.0007 117.4073 -2.0995 -121.8827 -62.4478 178.0454 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:13,10,9,8,6,11,7,5,12,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s5;s6;s5;s7;s8s9;s2s4;s1s3s7;s11;s6;s8;s9;s4;s10;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.646260 0.000000 2.273039 7.262798 0.000000 6.017244 2.357668 5.157825 0.000000 4.756254 3.010978 4.267909 1.395325 0.000000 3.636429 4.389856 2.875511 2.416540 1.394722 0.000000 2.341464 5.349119 2.392466 3.691040 2.415944 1.394866 0.000000 4.927499 2.863768 5.061467 2.416078 1.394846 2.415827 2.789716 0.000000 2.672238 5.267658 3.623233 4.185043 2.789719 2.415970 1.394945 2.415946 0.000000 4.066930 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14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13227 0.85946 0.94909 0.87228 1.00103 1.21014 1.26992 0.20028 0.41875 0.51312 1.13246 0.85923 0.97284 0.84260 1.29772 1.09692 1.01083 0.41005 0.22332 0.37438 1.13248 0.85921 0.97180 0.85162 1.30817 1.06302 1.02307 0.45445 0.21302 0.37620 1.15911 0.83112 0.82330 0.73878 0.97740 0.98738 1.17264 0.08784 0.18447 0.48631 1.17432 0.81404 0.76877 0.24183 0.86851 0.93111 0.81192 -0.12666 -0.19941 0.19612 1.17427 0.81397 0.74416 0.58353 0.91886 0.95195 0.78522 0.15686 0.23003 0.23237 1.17426 0.81393 0.75890 0.38873 0.90681 0.93581 0.81120 -0.10964 -0.19382 0.22937 1.17431 0.81403 0.75478 0.53991 0.97745 0.91823 0.75127 0.12473 0.07718 0.22457 1.17434 0.81401 0.75341 0.55057 0.95972 0.92574 0.74774 0.13502 0.06682 0.22183 1.17438 0.81405 0.75500 0.53058 0.92601 0.95200 0.74667 -0.07319 0.15103 0.24389 1.17451 0.81417 0.79357 0.21945 0.86714 0.89804 0.73587 0.09345 0.03661 0.15587 1.17453 0.81384 0.80834 0.17803 0.88603 0.86247 0.73934 0.13243 0.11690 0.17222 1.17415 0.81426 0.72708 0.71615 0.92134 0.90964 0.93107 0.21889 0.20475 0.19658 0.51416 0.22022 0.51013 0.17246 0.51527 0.20640 0.49911 0.18425 0.51957 0.24210 0.50982 0.25112 0.50745 0.22342 0.51017 0.25348 0.47645 0.13626 -0.1875 -1.4381 -0.0005 1.4503 -69.3253 -73.4695 -77.0440 -16.5907 -0.0070 -0.0163 3.9543 -0.1899 -3.7644 -16.5907 -0.0070 -0.0163 -97.4580 25.7730 0.0831 19.0123 -29.2641 -0.0309 -3.1262 -2.6908 -0.0284 -0.0595 -2727.9259 -679.6794 -82.9057 -105.4473 -0.8915 -34.2305 0.0907 0.3583 -0.1184 -727.7709 -547.7535 -138.3240 -0.3866 0.0542 14.0595 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:13,10,9,8,6,11,7,5,12,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s5;s6;s5;s7;s8s9;s2s4;s1s3s7;s11;s6;s8;s9;s4;s10;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.770001 0.000000 2.320780 7.257679 0.000000 6.107198 2.349169 5.136200 0.000000 4.862789 2.991376 4.300049 1.423143 0.000000 3.700099 4.384849 2.884499 2.426268 1.416019 0.000000 2.407043 5.385294 2.444311 3.732576 2.455751 1.414165 0.000000 5.061631 2.911104 5.130128 2.502745 1.423580 2.452840 2.832192 0.000000 2.786026 5.349413 3.713140 4.268894 2.846975 2.457293 1.418346 2.461227 0.000000 4.195572 4.272802 4.878490 3.773820 2.448351 2.814243 2.435601 1.411785 1.409799 0.000000 7.394486 1.264727 6.533777 1.400167 2.545912 3.772383 4.991239 3.078781 5.289786 4.486036 0.000000 1.403593 6.777611 1.256097 4.903549 3.792984 2.480100 1.486691 4.317948 2.543058 3.817416 6.249824 0.000000 8.536332 2.455881 7.348507 2.451739 3.838131 4.837297 6.179773 4.579885 6.671211 5.975442 1.528522 7.285367 0.000000 4.024217 4.918392 2.528677 2.663901 2.197671 1.097261 2.160880 3.458808 3.437760 3.911077 4.061484 2.642037 4.820666 0.000000 6.129685 2.190119 6.197483 2.743031 2.175464 3.437030 3.923479 1.091346 3.454135 2.188468 2.782053 5.408970 4.302371 4.358683 0.000000 2.427727 6.366889 4.021358 5.361106 3.939532 3.442634 2.176026 3.456532 1.092639 2.189148 6.369259 2.766239 7.762135 4.328421 4.366474 0.000000 6.185281 3.223044 4.845055 1.023139 2.076561 2.532716 3.944018 3.381718 4.766545 4.524898 2.065028 4.868411 2.507797 2.321851 3.747332 5.835757 0.000000 4.845678 4.698608 5.844357 4.660952 3.435519 3.909354 3.430533 2.164167 2.172018 1.095145 5.159682 4.709746 6.684181 5.006222 2.508551 2.524134 5.493661 0.000000 8.626395 3.167681 7.295323 2.771586 4.139711 4.972664 6.337610 5.012577 6.943907 6.362639 2.186796 7.338157 1.105821 4.818312 4.846280 8.027882 2.586862 7.127388 0.000000 9.473775 2.564134 8.395729 3.369347 4.670060 5.793937 7.086377 5.179077 7.437549 6.590706 2.147937 8.266060 1.099058 5.867906 4.687580 8.516070 3.576330 7.172177 1.791373 0.000000 8.592836 3.193777 7.247033 2.744895 4.119537 4.937874 6.308000 5.010865 6.927632 6.358797 2.189829 7.299548 1.105730 4.770000 4.858553 8.012258 2.535145 7.132089 1.790414 1.792444 0.000000 0.994573 8.644345 2.379416 6.857512 5.691011 4.431263 3.259428 6.003833 3.776504 5.184965 8.188354 1.962273 9.247535 4.558744 7.081810 3.391929 6.823589 5.837462 9.283961 10.223816 9.245782 0.000000 1.8952950 0.3809718 0.3178544 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 24171 LenC2= 4252 LenP2D= 14672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.79D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -627.715318368309 -627.619860605037 0.095457763273 -627.916597446839 -0.296736841803 -627.939635775276 -0.023038328437 -628.020436342922 -0.080800567646 -628.026293372779 -0.005857029857 -628.027828305028 -0.001534932249 -628.027925467752 -0.000097162724 -628.027938749270 -0.000013281518 -628.027940068368 -0.000001319098 -628.027887679540 0.000052388829 -628.027887839342 -0.000000159802 -628.027887818171 0.000000021171 -628.027887880299 -0.000000062128 -628.027887888658 -0.000000008359 -628.027887888883 -0.000000000225 -628.027887888914 -0.000000000031 -628.027887888908 0.000000000006 -628.027887888915 -0.000000000006 -628.027887889 19 6.259555011756e+02 -2.945327198199e+03 9.528831591543e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.37751398e-02 -5.65801974e-01 -1.97803899e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.016735523 0.025164833 -0.000021560 0.004885100 0.052091792 0.000032676 -0.004464960 -0.034509387 -0.000027723 0.006925034 -0.005503696 -0.000028660 0.008232735 0.004024563 -0.000050223 0.002316292 -0.013423265 0.000017376 0.000614016 0.005314877 0.000010703 -0.000228784 0.028887237 0.000029761 -0.005595876 0.022855886 -0.000008652 -0.002682697 -0.000752232 -0.000032396 -0.004017586 -0.044738665 0.000045489 0.006686256 -0.001208937 0.000071898 0.003760154 -0.004592723 -0.000426799 -0.003978597 -0.006129934 0.000003394 0.010915412 -0.005418359 0.000019026 -0.007231349 -0.003623745 0.000003443 0.002608322 -0.004307216 -0.000043895 0.000932180 0.005457658 0.000002807 0.001190249 -0.007048723 0.005059741 0.002596586 0.001908149 0.000072737 0.000920458 -0.007376659 -0.004729463 -0.007647423 -0.007071454 0.000000319 0.052091792 0.011889536 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -628.040221589571 -628.040243834366 -0.000022244795 -628.040243767577 0.000000066789 -628.040243911778 -0.000000144201 -628.040243980957 -0.000000069179 -628.040243986152 -0.000000005195 -628.040243986343 -0.000000000191 -628.040243986370 -0.000000000027 -628.040243986382 -0.000000000012 -628.040243986 9 6.251122280006e+02 -2.921724734034e+03 9.415984775028e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=62531833. IVT= 86082 IEndB= 86082 NGot= 939524096 MDV= 878646164 LenX= 878646164 LenY= 878623819 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.814703 -18.769233 -18.750013 -14.055365 -10.042691 -10.020670 -9.971267 -9.937745 -9.926588 -9.920052 -9.919271 -9.917010 -9.914359 -1.019871 -0.963601 -0.938604 -0.876622 -0.792512 -0.716292 -0.703329 -0.670698 -0.615069 -0.586125 -0.561883 -0.522564 -0.507137 -0.455946 -0.445852 -0.429368 -0.418704 -0.413956 -0.404758 -0.403612 -0.394706 -0.372192 -0.364652 -0.356799 -0.349024 -0.336806 -0.326659 -0.320693 -0.282941 -0.279838 -0.243730 -0.239279 -0.215320 -0.211289 -0.094910 -0.062257 -0.026636 0.008470 0.035118 0.036604 0.085086 0.096227 0.100644 0.122317 0.132892 0.136017 0.138772 0.161479 0.164386 0.170009 0.171787 0.191937 0.202629 0.217388 0.233215 0.240666 0.249795 0.256137 0.273655 0.276117 0.279037 0.289584 0.290800 0.310169 0.322408 0.334688 0.336525 0.347888 0.369928 0.373617 0.376885 0.385210 0.390490 0.411864 0.412444 0.421784 0.442223 0.453034 0.468610 0.473427 0.491087 0.511655 0.530935 0.576028 0.576625 0.603499 0.610518 0.628947 0.650849 0.651373 0.655663 0.676852 0.694263 0.752549 0.769732 0.788925 0.789742 0.810942 0.822136 0.827868 0.861577 0.894836 0.931281 0.939113 0.975710 1.008638 1.028989 1.035173 1.040829 1.053947 1.070067 1.110482 1.136263 1.217825 1.227081 1.303722 1.333554 1.398313 1.464190 1.576320 1.659316 1.716586 22.253662 22.398403 22.472387 22.550576 22.580751 22.600337 22.643227 22.694588 22.763945 31.479629 41.456310 41.530814 41.538899 29.116183 29.117230 29.117432 22.044738 15.956796 15.958907 15.956802 15.954012 15.953280 15.955250 15.954717 15.954458 15.954894 2.505864 2.459220 2.847043 2.103566 1.574078 1.639930 1.624038 1.569515 1.703358 1.653148 1.557764 1.829469 1.413265 1.308844 1.629697 1.772883 1.092808 1.869067 1.783690 1.479334 1.318820 1.336101 1.164519 2.005052 2.106148 1.506570 1.374299 1.613394 1.754852 2.223619 1.294895 2.459994 2.389314 1.597257 1.819500 1.742607 1.876382 2.034657 1.585850 1.224634 1.389960 1.302864 1.818840 1.412204 1.212519 1.284460 2.098698 1.561273 1.839885 1.210478 1.608493 1.282940 1.995611 1.715326 1.390003 1.203117 1.256998 1.352808 1.246891 1.819295 1.601221 1.794331 1.172463 1.312074 1.721141 1.396419 2.198168 2.009299 1.756220 1.418974 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H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13236 0.85938 0.95293 0.89240 0.98797 1.18815 1.26948 0.21490 0.41901 0.51959 1.13252 0.85920 0.97383 0.86252 1.30105 1.06362 1.01294 0.42929 0.23338 0.38645 1.13253 0.85916 0.97502 0.85956 1.30336 1.04697 1.02394 0.46009 0.21486 0.38214 1.15915 0.83112 0.82414 0.74687 0.97124 0.98187 1.16653 0.09107 0.19012 0.48534 1.17439 0.81409 0.76659 0.29372 0.85006 0.91833 0.80387 -0.11989 -0.21440 0.20194 1.17432 0.81398 0.74461 0.60628 0.90957 0.94572 0.77391 0.15097 0.22065 0.23903 1.17434 0.81398 0.75622 0.42770 0.89075 0.92277 0.80323 -0.11711 -0.20036 0.23471 1.17438 0.81406 0.75532 0.56145 0.97031 0.89987 0.74435 0.12536 0.07642 0.22722 1.17439 0.81404 0.75325 0.56845 0.95323 0.91193 0.74480 0.13575 0.07179 0.22506 1.17441 0.81410 0.75529 0.53642 0.91318 0.94704 0.74663 -0.07923 0.14307 0.24651 1.17458 0.81419 0.79449 0.24658 0.85334 0.88606 0.72693 0.09182 0.03165 0.16333 1.17464 0.81385 0.80711 0.23816 0.86041 0.85564 0.72299 0.12446 0.11109 0.17946 1.17418 0.81430 0.72472 0.72700 0.91558 0.89880 0.92623 0.21895 0.19645 0.20215 0.50938 0.22728 0.50424 0.18065 0.51144 0.21324 0.49681 0.18596 0.51473 0.25162 0.50457 0.25486 0.50473 0.22491 0.50500 0.25746 0.47228 0.14281 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N C C C C C C C C C H H H H H H H H H -0.436172 -0.254781 -0.257638 -0.447441 0.511291 -0.579037 0.293783 -0.348747 -0.352700 -0.197415 0.217010 0.112198 -0.798371 0.263337 0.315108 0.275321 0.317234 0.233651 0.240566 0.270357 0.237542 0.384906 0.00000 -6.31770237e-02 -6.85284714e-01 4.04415491e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.1606 -1.7418 0.0103 1.7492 -70.1946 -72.8964 -77.7159 -16.2749 0.0263 0.0018 3.4077 0.7059 -4.1136 -16.2749 0.0263 0.0018 -92.6542 23.6607 0.2721 18.9115 -41.7524 0.1837 -3.1678 -4.1175 0.0514 -0.0330 -2809.6242 -725.6539 -84.3266 -78.8813 0.0219 -32.2482 0.1272 0.7832 -0.3971 -726.4280 -561.9558 -147.2441 -0.5093 0.0429 16.4634 0 -628.040244 9.192E-9 4.89E-5 2.5335426,0.5248245,-3.0583671,-12.0999842,0.0195868,0.0013461 C01 [X(C9H9N1O3)] -0.063177 -0.6852847 0.0040442 @ 0.000031705 0.000079190 -0.000018561 -0.000005446 -0.000015732 0.000021779 -0.000001455 -0.000154256 -0.000024922 -0.000148317 -0.000056296 -0.000020637 0.000015502 0.000031082 0.000003860 0.000007146 0.000026745 -0.000003034 0.000037683 0.000099482 -0.000017543 0.000094297 -0.000026847 -0.000000395 -0.000023254 -0.000024843 -0.000002797 -0.000005000 0.000025868 0.000001696 0.000098077 0.000167862 0.000003183 -0.000053249 0.000018126 0.000066087 -0.000014789 -0.000099744 -0.000025720 0.000001942 -0.000042571 0.000000765 0.000010093 0.000016635 0.000000636 -0.000033523 0.000028468 -0.000000219 0.000017376 -0.000043056 -0.000003229 -0.000007805 0.000015386 -0.000000118 -0.000003755 -0.000011604 0.000049552 0.000047747 0.000035112 -0.000009678 -0.000020206 -0.000043746 -0.000019929 -0.000044770 -0.000025263 -0.000000777 170.10119999999995 AuxInfo=1/0/N:13,10,9,8,6,11,7,5,12,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s5;s6;s5;s7;s8s9;s2s4;s1s3s7;s11;s6;s8;s9;s4;s10;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000048847 EM64L-G09RevD.01 12-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 170.10119999999995 0 1 AuxInfo=1/0/N:13,10,9,8,6,11,7,5,12,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s5;s6;s5;s7;s8s9;s2s4;s1s3s7;s11;s6;s8;s9;s4;s10;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7274.inp" -scrdir="/scratch/" chk=000048847-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 000048847 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000148 0.000045 0.054767 0.014040 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.318975e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 726.9737906141 148 348 148 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:13,10,9,8,6,11,7,5,12,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s5;s6;s5;s7;s8s9;s2s4;s1s3s7;s11;s6;s8;s9;s4;s10;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.770001 0.000000 2.320780 7.257679 0.000000 6.107198 2.349169 5.136199 0.000000 4.862789 2.991376 4.300048 1.423143 0.000000 3.700099 4.384850 2.884498 2.426268 1.416019 0.000000 2.407043 5.385294 2.444311 3.732576 2.455750 1.414165 0.000000 5.061631 2.911104 5.130127 2.502745 1.423580 2.452840 2.832191 0.000000 2.786026 5.349413 3.713139 4.268894 2.846975 2.457292 1.418346 2.461227 0.000000 4.195573 4.272801 4.878490 3.773820 2.448351 2.814243 2.435602 1.411785 1.409800 0.000000 7.394486 1.264728 6.533776 1.400167 2.545912 3.772383 4.991239 3.078781 5.289786 4.486036 0.000000 1.403592 6.777611 1.256097 4.903549 3.792984 2.480100 1.486691 4.317948 2.543058 3.817417 6.249824 0.000000 8.536332 2.455882 7.348506 2.451739 3.838131 4.837297 6.179773 4.579885 6.671211 5.975442 1.528523 7.285367 0.000000 4.024217 4.918392 2.528676 2.663901 2.197671 1.097261 2.160879 3.458808 3.437759 3.911077 4.061483 2.642037 4.820666 0.000000 6.129686 2.190118 6.197483 2.743032 2.175465 3.437030 3.923479 1.091346 3.454135 2.188468 2.782053 5.408971 4.302371 4.358683 0.000000 2.427727 6.366889 4.021357 5.361105 3.939531 3.442633 2.176025 3.456531 1.092638 2.189148 6.369258 2.766238 7.762134 4.328420 4.366474 0.000000 6.185281 3.223044 4.845055 1.023139 2.076562 2.532716 3.944018 3.381718 4.766545 4.524898 2.065028 4.868411 2.507797 2.321852 3.747333 5.835757 0.000000 4.845678 4.698607 5.844356 4.660952 3.435518 3.909353 3.430533 2.164167 2.172018 1.095145 5.159681 4.709745 6.684180 5.006221 2.508550 2.524134 5.493660 0.000000 8.626394 3.167681 7.295323 2.771585 4.139712 4.972664 6.337609 5.012577 6.943907 6.362639 2.186796 7.338157 1.105822 4.818313 4.846280 8.027881 2.586861 7.127387 0.000000 9.473775 2.564134 8.395728 3.369347 4.670060 5.793936 7.086376 5.179077 7.437548 6.590705 2.147937 8.266060 1.099057 5.867906 4.687579 8.516069 3.576330 7.172176 1.791373 0.000000 8.592836 3.193778 7.247033 2.744895 4.119537 4.937874 6.308000 5.010865 6.927632 6.358797 2.189829 7.299548 1.105730 4.770000 4.858553 8.012258 2.535145 7.132089 1.790414 1.792444 0.000000 0.994572 8.644345 2.379416 6.857512 5.691010 4.431262 3.259428 6.003832 3.776504 5.184965 8.188353 1.962273 9.247534 4.558743 7.081810 3.391928 6.823589 5.837462 9.283960 10.223815 9.245782 0.000000 C9H9NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.10119999999995 AuxInfo=1/0/N:13,10,9,8,6,11,7,5,12,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.1,13.1/rA:22OO1O1NC3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;s4;s5;s6;s5;s7;s8s9;s2s4;s1s3s7;s11;s6;s8;s9;s4;s10;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.8952950 0.3809718 0.3178544 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4656 NPrTT= 24171 LenC2= 4252 LenP2D= 14672. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 6.79D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -627.731460419788 -627.572246094343 0.159214325444 -627.920837231299 -0.348591136956 -627.938679229402 -0.017841998103 -628.030638151706 -0.091958922304 -628.038205338490 -0.007567186784 -628.040075497604 -0.001870159114 -628.040226798220 -0.000151300616 -628.040248130140 -0.000021331919 -628.040250347818 -0.000002217678 -628.040234354196 0.000015993622 -628.040234484822 -0.000000130626 -628.040234480769 0.000000004053 -628.040234575235 -0.000000094466 -628.040234590313 -0.000000015078 -628.040234590753 -0.000000000440 -628.040234590822 -0.000000000069 -628.040234590823 -0.000000000001 -628.040234590841 -0.000000000018 -628.040234591 19 6.251122698338e+02 -2.921724836481e+03 9.415985414422e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=62532077. IVT= 86326 IEndB= 86326 NGot= 939524096 MDV= 878645920 LenX= 878645920 LenY= 878623575 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523724 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=62452402. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 11026 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 6.88D-15 1.45D-09 XBig12= 3.75D+02 1.34D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.88D-15 1.45D-09 XBig12= 1.33D+02 2.46D+00. 66 vectors produced by pass 2 Test12= 6.88D-15 1.45D-09 XBig12= 5.21D-01 8.93D-02. 66 vectors produced by pass 3 Test12= 6.88D-15 1.45D-09 XBig12= 3.29D-04 2.92D-03. 52 vectors produced by pass 4 Test12= 6.88D-15 1.45D-09 XBig12= 6.86D-08 3.03D-05. 11 vectors produced by pass 5 Test12= 6.88D-15 1.45D-09 XBig12= 4.88D-12 2.87D-07. 2 vectors produced by pass 6 Test12= 6.88D-15 1.45D-09 XBig12= 7.57D-16 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 329 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 118.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 179.441 -0.050 125.868 0.027 -0.017 50.805 309.398 16.480 287.902 -0.002 -0.003 74.939 (Enter /mnt/data/applications/G09/g09/l716.exe) PT760S 2017-05-12T19:28:08.000+02:00 -18.81470 -18.76923 -18.75001 -14.05536 -10.04269 -10.02067 -9.97127 -9.93774 -9.92659 -9.92005 -9.91927 -9.91701 -9.91436 -1.01987 -0.96360 -0.93861 -0.87662 -0.79251 -0.71629 -0.70333 -0.67070 -0.61507 -0.58612 -0.56188 -0.52256 -0.50714 -0.45595 -0.44585 -0.42937 -0.41870 -0.41396 -0.40476 -0.40361 -0.39471 -0.37219 -0.36465 -0.35680 -0.34902 -0.33681 -0.32666 -0.32069 -0.28294 -0.27984 -0.24373 -0.23928 -0.21532 -0.21129 -0.09491 -0.06226 -0.02663 0.00847 0.03512 0.03661 0.08509 0.09623 0.10064 0.12232 0.13290 0.13602 0.13877 0.16148 0.16439 0.17001 0.17179 0.19194 0.20263 0.21739 0.23323 0.24067 0.24980 0.25614 0.27367 0.27612 0.27904 0.28959 0.29081 0.31017 0.32241 0.33469 0.33653 0.34789 0.36993 0.37362 0.37689 0.38521 0.39049 0.41187 0.41245 0.42179 0.44222 0.45304 0.46861 0.47342 0.49109 0.51166 0.53094 0.57603 0.57663 0.60350 0.61052 0.62895 0.65085 0.65137 0.65566 0.67686 0.69426 0.75255 0.76972 0.78892 0.78974 0.81094 0.82214 0.82787 0.86158 0.89484 0.93128 0.93911 0.97571 1.00864 1.02899 1.03517 1.04083 1.05395 1.07007 1.11048 1.13627 1.21783 1.22708 1.30372 1.33356 1.39831 1.46419 1.57632 1.65932 1.71659 22.25366 22.39840 22.47239 22.55058 22.58075 22.60034 22.64323 22.69459 22.76395 31.47963 41.45631 41.53082 41.53890 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O N C C C C C C C C C H H H H H H H H H -0.436177 -0.254813 -0.257642 -0.447479 0.511312 -0.579055 0.293821 -0.348785 -0.352670 -0.197426 0.217087 0.112197 -0.798382 0.263334 0.315114 0.275301 0.317243 0.233651 0.240565 0.270358 0.237541 0.384905 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N C C C C C C C C C -0.051272 -0.254813 -0.257642 -0.130236 0.511312 -0.315720 0.293821 -0.033671 -0.077369 0.036224 0.217087 0.112197 -0.049919 0.00000 -4.71297094e-02 -6.86576547e-01 4.37021477e-03 1.79441276e+02 -5.01939003e-02 1.25867983e+02 2.72093508e-02 -1.72685274e-02 5.08051468e+01 -78.9825 -11.2194 -8.4601 -0.7998 -0.0009 -0.0007 0.0006 52.4084 59.9483 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -78.9743 52.3796 59.9363 92.1323 118.4818 161.3611 203.5598 254.2373 287.5199 334.9444 389.9708 422.8191 487.0088 515.3111 533.7440 579.4600 595.1484 607.9552 652.6158 654.3700 694.0753 733.7159 745.4768 828.3791 856.6640 925.8341 944.0996 950.7701 983.4039 990.9500 1009.8859 1030.9285 1050.5018 1093.1307 1139.6049 1184.4455 1220.8186 1254.0501 1309.9143 1329.4023 1374.4625 1386.2310 1418.2555 1450.9603 1467.2680 1477.7868 1520.8350 1593.3814 1618.5410 1636.3992 1642.0289 2988.5504 3073.7014 3128.9105 3137.9943 3147.2456 3184.5600 3195.4029 3523.2991 3533.3134 1.0490 7.3369 7.2129 3.9205 5.5087 4.7469 6.5819 3.7356 6.2861 3.8859 7.9788 3.1303 5.7122 2.6159 4.7518 2.5682 4.6824 1.4446 5.7700 1.2509 2.4288 3.7962 5.8383 1.4674 4.3903 1.5997 5.5766 1.3840 3.2794 2.3644 1.3377 1.6717 2.5053 1.6506 1.4996 1.1113 3.1289 1.6807 1.5389 2.9533 1.2374 4.7829 3.4872 1.1473 1.0470 2.8231 2.0576 5.9259 6.3074 5.0959 8.3931 1.0384 1.0983 1.0919 1.0979 1.0893 1.0943 1.0961 1.0766 1.0641 0.0039 0.0119 0.0153 0.0196 0.0456 0.0728 0.1607 0.1423 0.3062 0.2569 0.7149 0.3297 0.7982 0.4093 0.7976 0.5081 0.9772 0.3146 1.4479 0.3156 0.6894 1.2041 1.9116 0.5933 1.8983 0.8079 2.9286 0.7371 1.8686 1.3679 0.8038 1.0468 1.6289 1.1621 1.1475 0.9186 2.7476 1.5573 1.5558 3.0752 1.3773 5.4152 4.1327 1.4231 1.3280 3.6325 2.8039 8.8643 9.7353 8.0399 13.3332 5.4641 6.1138 6.2982 6.3698 6.3570 6.5389 6.5941 7.8743 7.8274 0.0562 2.1626 10.6653 0.9846 6.3846 1.8850 3.0775 1.3280 0.9029 1.0848 10.1628 6.2840 21.7026 2.3020 11.2886 19.0855 42.6261 163.1482 2.7882 30.5403 2.0200 90.9209 1.8743 30.6497 10.6944 35.5566 4.7995 0.0192 9.5226 113.0309 3.2788 8.3702 224.8346 15.9545 109.7410 6.0443 34.2392 22.5975 77.0760 187.5822 44.3044 81.1346 7.9135 47.9480 20.2714 150.0330 336.6717 52.4701 35.0923 254.2171 127.9648 7.3258 14.3078 6.7580 6.6524 12.3515 2.6940 7.2398 13.8696 48.3538 8 8 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