Gaussian 09 GINC-KIMIK2026 CBGUSER 000068098 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 174.08989999999994 0 1 AuxInfo=1/0/N:12,7,9,8,6,13,11,10,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22O1O1OO1NC3CC3CC3C3CC3HHHHHHHHH/rB:;;;;;s6;s6;s7;s1s5s6;s2s5s8;s8;s3s4s9;s7;s7;s9;s9;s5;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5601.inp" -scrdir="/scratch/" chk=000068098.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 000068098 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 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 2 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 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 12 12 12 10 11 13 22 13 10 11 18 7 8 10 9 14 15 11 12 13 16 17 19 20 21 1.2191 1.2189 1.3559 0.981 1.2246 1.3639 1.3639 1.0136 1.4831 1.3403 1.4786 1.527 1.0977 1.0976 1.4787 1.483 1.5097 1.096 1.096 1.0945 1.094 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 13 10 10 11 7 7 8 6 6 6 9 9 14 6 6 11 7 7 7 13 13 16 1 1 5 2 2 5 8 8 8 19 19 20 3 3 4 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 22 11 18 18 8 10 10 9 14 15 14 15 15 11 12 12 13 16 17 16 17 17 5 6 6 5 8 8 19 20 21 20 21 21 4 9 9 111.9213 111.4227 124.2875 124.2899 130.5818 121.4254 107.9928 112.8855 109.4109 109.8091 109.4002 110.0014 105.0343 107.9939 130.5857 121.4204 111.7276 110.1916 110.0209 107.8957 108.0511 108.87 128.5443 125.1586 106.297 128.5502 125.1563 106.2935 110.4322 111.9289 110.41 107.8925 108.4031 107.648 123.2792 112.8998 123.808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 22 22 11 11 18 18 10 10 18 18 8 8 8 10 10 10 7 7 10 10 7 7 8 8 6 6 6 14 14 14 15 15 15 6 6 12 12 6 6 6 11 11 11 7 7 16 16 17 17 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 13 13 10 10 10 10 11 11 11 11 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 4 9 1 6 1 6 2 8 2 8 9 14 15 9 14 15 11 12 11 12 1 5 1 5 13 16 17 13 16 17 13 16 17 2 5 2 5 19 20 21 19 20 21 3 4 3 4 3 4 0.473 179.2023 -179.9625 0.0046 0.0351 -179.9979 -179.9952 -0.0004 0.0073 -179.998 90.9265 -31.1476 -145.935 -89.0573 148.8686 34.0812 -179.9785 0.0067 0.007 179.9921 -0.0517 179.9798 179.9612 -0.0073 -178.5554 -58.6214 61.4296 -56.4753 63.4587 -176.4903 58.413 178.347 -61.6021 179.9906 -0.0043 0.0039 -179.9911 118.3197 -1.906 -121.8071 -61.6969 178.0775 58.1763 -178.2354 0.4861 60.4907 -120.7878 -57.0706 121.6509 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 132 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= 4277 LenP2D= 14967. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 8.22D-04 NBF= 148 NBsUse= 148 1.00D-06 EigRej= -1.00D+00 NBFU= 148 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00080 0.00221 0.00368 0.01392 0.01523 0.01701 0.01791 0.01954 0.02249 0.03602 0.03764 0.04467 0.04509 0.04719 0.05177 0.05498 0.07166 0.07364 0.09244 0.09318 0.12819 0.13120 0.14453 0.15385 0.15992 0.16027 0.16049 0.20017 0.21714 0.22260 0.23253 0.24023 0.24484 0.24982 0.25039 0.25427 0.26120 0.28848 0.31130 0.31770 0.33893 0.33982 0.34048 0.34180 0.34202 0.34252 0.34309 0.34405 0.34806 0.35533 0.39748 0.45147 0.45381 0.48395 0.51315 0.58013 0.87727 0.94624 0.95954 RFO step: Lambda=-2.25268803D-08. 1 2 0.00091332 0.00000094 0.00000091 0.00000009 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 2.37507 2.37055 2.64884 1.88189 2.36360 2.67290 2.67728 1.92785 2.83950 2.59273 2.86294 2.92699 2.08529 2.09192 2.86522 2.83026 2.86336 2.09019 2.08982 2.09080 2.08218 2.08876 1.90775 1.93341 2.17476 2.17500 2.27409 2.11702 1.89186 1.95971 1.92976 1.91317 1.91628 1.88482 1.85671 1.89291 2.28613 2.10414 1.94799 1.94745 1.92542 1.89084 1.89206 1.85688 2.19512 2.23341 1.85465 2.19818 2.23308 1.85192 1.93097 1.95523 1.92935 1.89202 1.85162 1.90126 2.13172 1.93561 2.21586 -0.01358 3.12712 3.14120 -0.00261 0.00624 -3.13757 -3.13374 0.00568 0.00122 3.14064 2.10455 -0.04222 -2.08374 -1.06223 3.07418 1.03267 3.12420 -0.01160 0.00529 -3.13051 0.01609 -3.12322 3.13744 -0.00188 -3.13882 -1.02047 1.03970 -0.98448 1.13387 -3.08915 1.03308 -3.13176 -1.07159 3.13252 -0.00684 -0.01415 3.12967 1.99797 -0.11534 -2.23935 -1.13724 3.03263 0.90863 3.09007 -0.05246 0.93920 -2.20333 -1.06904 2.07161 -0.00002 0.00002 0.00000 0.00000 0.00000 0.00006 -0.00006 0.00000 0.00000 0.00001 -0.00004 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 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 -0.00001 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 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 0.00000 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 -0.00004 0.00000 -0.00008 -0.00001 0.00003 0.00018 -0.00015 -0.00001 0.00003 0.00002 -0.00024 0.00003 -0.00002 -0.00001 -0.00002 -0.00002 -0.00005 0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00001 -0.00007 -0.00008 0.00015 -0.00015 0.00014 0.00001 -0.00002 -0.00003 0.00005 -0.00003 0.00004 -0.00002 -0.00001 -0.00001 0.00002 0.00002 -0.00008 -0.00003 0.00000 0.00009 0.00001 -0.00012 0.00008 0.00004 0.00010 -0.00014 0.00004 -0.00005 0.00004 0.00000 -0.00012 0.00008 0.00004 -0.00003 0.00010 -0.00007 0.00010 0.00012 -0.00009 -0.00011 0.00043 0.00041 0.00012 0.00011 -0.00040 -0.00041 0.00026 0.00033 0.00034 0.00032 0.00039 0.00039 0.00006 0.00031 0.00000 0.00025 0.00000 0.00002 0.00004 0.00006 0.00050 0.00046 0.00040 0.00043 0.00039 0.00033 0.00042 0.00037 0.00032 -0.00008 -0.00007 -0.00030 -0.00029 -0.00253 -0.00237 -0.00246 -0.00226 -0.00210 -0.00218 0.00057 0.00058 0.00066 0.00067 0.00060 0.00061 0.00000 0.00004 0.00003 0.00001 -0.00001 0.00007 -0.00007 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00007 -0.00002 0.00002 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00004 -0.00007 0.00003 0.00003 -0.00003 0.00000 -0.00002 0.00003 -0.00001 0.00003 -0.00003 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00001 0.00003 -0.00001 0.00001 -0.00004 -0.00003 0.00006 -0.00003 0.00003 0.00000 -0.00003 0.00002 -0.00002 0.00000 0.00002 -0.00006 0.00004 0.00000 -0.00003 0.00003 -0.00003 0.00002 -0.00005 -0.00015 0.00029 0.00019 0.00017 0.00015 -0.00017 -0.00019 0.00000 -0.00004 -0.00005 0.00001 -0.00003 -0.00004 0.00001 -0.00005 0.00000 -0.00006 -0.00002 0.00008 -0.00001 0.00009 -0.00002 -0.00002 -0.00005 0.00003 0.00002 0.00000 0.00003 0.00002 0.00000 -0.00011 -0.00009 -0.00006 -0.00004 -0.00011 -0.00013 -0.00017 -0.00017 -0.00020 -0.00024 -0.00004 0.00001 -0.00004 0.00001 0.00000 0.00006 -0.00003 0.00003 -0.00005 0.00000 0.00003 0.00025 -0.00022 -0.00001 0.00003 0.00003 -0.00025 0.00003 -0.00002 -0.00001 0.00005 -0.00003 -0.00003 0.00001 -0.00001 0.00002 0.00000 -0.00004 0.00002 -0.00003 -0.00015 0.00018 -0.00012 0.00011 0.00001 -0.00004 0.00000 0.00004 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00007 0.00000 -0.00001 0.00009 -0.00003 -0.00015 0.00014 0.00001 0.00013 -0.00014 0.00001 -0.00003 0.00002 0.00000 -0.00010 0.00002 0.00008 -0.00003 0.00007 -0.00004 0.00007 0.00014 -0.00014 -0.00025 0.00072 0.00060 0.00029 0.00025 -0.00057 -0.00060 0.00026 0.00029 0.00028 0.00033 0.00036 0.00035 0.00007 0.00026 0.00001 0.00020 -0.00003 0.00009 0.00003 0.00015 0.00048 0.00043 0.00035 0.00046 0.00041 0.00033 0.00045 0.00040 0.00032 -0.00019 -0.00016 -0.00036 -0.00032 -0.00264 -0.00251 -0.00263 -0.00243 -0.00230 -0.00242 0.00053 0.00060 0.00061 0.00068 0.00061 0.00067 2.37504 2.37058 2.64879 1.88189 2.36363 2.67315 2.67705 1.92784 2.83953 2.59275 2.86270 2.92702 2.08527 2.09191 2.86527 2.83023 2.86333 2.09020 2.08982 2.09082 2.08218 2.08872 1.90776 1.93338 2.17460 2.17518 2.27396 2.11713 1.89188 1.95967 1.92976 1.91321 1.91628 1.88483 1.85670 1.89290 2.28614 2.10413 1.94800 1.94738 1.92542 1.89083 1.89216 1.85685 2.19497 2.23355 1.85466 2.19831 2.23294 1.85193 1.93094 1.95525 1.92936 1.89192 1.85165 1.90135 2.13169 1.93568 2.21582 -0.01351 3.12726 3.14106 -0.00286 0.00695 -3.13697 -3.13345 0.00593 0.00066 3.14004 2.10481 -0.04193 -2.08346 -1.06190 3.07454 1.03302 3.12427 -0.01134 0.00529 -3.13031 0.01606 -3.12313 3.13746 -0.00173 -3.13834 -1.02004 1.04005 -0.98402 1.13428 -3.08882 1.03353 -3.13136 -1.07127 3.13233 -0.00700 -0.01451 3.12935 1.99533 -0.11785 -2.24198 -1.13967 3.03034 0.90621 3.09060 -0.05186 0.93981 -2.20265 -1.06844 2.07228 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000063 0.000010 0.004096 0.000913 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.352507e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 12 12 12 10 11 13 22 13 10 11 18 7 8 10 9 14 15 11 12 13 16 17 19 20 21 1.2568 1.2544 1.4017 0.9959 1.2508 1.4144 1.4168 1.0202 1.5026 1.372 1.515 1.5489 1.1035 1.107 1.5162 1.4977 1.5152 1.1061 1.1059 1.1064 1.1018 1.1053 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 13 10 10 11 7 7 8 6 6 6 9 9 14 6 6 11 7 7 7 13 13 16 1 1 5 2 2 5 8 8 8 19 19 20 3 3 4 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 22 11 18 18 8 10 10 9 14 15 14 15 15 11 12 12 13 16 17 16 17 17 5 6 6 5 8 8 19 20 21 20 21 21 4 9 9 109.3058 110.776 124.6045 124.6183 130.2956 121.2961 108.3959 112.2829 110.5672 109.6165 109.7945 107.9922 106.3818 108.4557 130.9854 120.5582 111.6115 111.5808 110.3185 108.337 108.4073 106.3916 125.7709 127.9652 106.2638 125.9465 127.9461 106.1072 110.6365 112.0264 110.5439 108.4045 106.0902 108.9343 122.1386 110.902 126.9594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 22 22 11 11 18 18 10 10 18 18 8 8 8 10 10 10 7 7 10 10 7 7 8 8 6 6 6 14 14 14 15 15 15 6 6 12 12 6 6 6 11 11 11 7 7 16 16 17 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 13 13 10 10 10 10 11 11 11 11 7 7 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 4 9 1 6 1 6 2 8 2 8 9 14 15 9 14 15 11 12 11 12 1 5 1 5 13 16 17 13 16 17 13 16 17 2 5 2 5 19 20 21 19 20 21 3 4 3 4 3 -0.7783 179.1711 179.9774 -0.1495 0.3573 -179.7696 -179.55 0.3255 0.0701 179.9456 120.5819 -2.4191 -119.3895 -60.8613 176.1378 59.1674 179.0035 -0.6644 0.3031 -179.3648 0.9218 -178.9476 179.7618 -0.1076 -179.8411 -58.4687 59.5702 -56.4065 64.966 -176.9951 59.1912 -179.4364 -61.3975 179.4802 -0.3919 -0.8109 179.317 114.4754 -6.6087 -128.3051 -65.1588 173.7572 52.0607 177.048 -3.0056 53.8121 -126.2415 -61.2517 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.08989999999994 AuxInfo=1/0/N:12,7,9,8,6,13,11,10,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22O1O1OO1NC3CC3CC3C3CC3HHHHHHHHH/rB:;;;;;s6;s6;s7;s1s5s6;s2s5s8;s8;s3s4s9;s7;s7;s9;s9;s5;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.583224 0.000000 5.645785 7.937621 0.000000 5.161220 7.593021 2.271594 0.000000 2.327809 2.327717 6.807582 6.416744 0.000000 2.397583 3.448252 4.895543 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0.37804 0.34416 1.13228 0.85944 0.95192 0.86634 1.02222 1.26712 1.19020 0.20381 0.50530 0.39268 1.13249 0.85921 0.97522 0.84126 1.29359 1.01365 1.09113 0.41231 0.36719 0.23069 1.15906 0.83109 0.83366 0.66946 1.01435 1.00418 1.15977 0.13752 0.11250 0.44035 1.17433 0.81378 0.75464 0.42721 0.92984 0.90877 0.77823 -0.12126 -0.05892 0.20983 1.17416 0.81419 0.72078 0.66775 0.85998 0.96486 0.89381 0.06568 0.24989 0.11028 1.17434 0.81376 0.75480 0.45038 0.90256 0.93697 0.77088 -0.02044 -0.06203 0.19411 1.17420 0.81415 0.73100 0.62416 0.84611 0.94993 0.91021 0.08179 0.23769 0.13028 1.17442 0.81392 0.79656 0.17599 0.86533 0.92851 0.75358 0.14191 0.13154 0.16083 1.17442 0.81397 0.79645 0.16972 0.91999 0.86959 0.75843 0.12696 0.11942 0.15855 1.17412 0.81431 0.72491 0.70582 0.94779 0.87681 0.94106 0.21854 0.15857 0.22213 1.17460 0.81401 0.81096 0.19443 0.90748 0.72055 0.83208 0.11818 0.18020 0.07084 0.51272 0.24793 0.50916 0.22052 0.51125 0.23311 0.50927 0.21166 0.48472 0.16174 0.50848 0.23318 0.51314 0.25559 0.50859 0.23406 0.47685 0.14032 -1.1983 1.4505 -1.1459 2.2029 -75.9535 -77.3450 -78.0674 -7.8337 7.5832 2.0493 1.1685 -0.2231 -0.9454 -7.8337 7.5832 2.0493 -103.7930 17.3676 2.0646 6.1429 -39.7126 -24.4438 21.0701 -4.8192 -1.7402 8.3249 -2503.6683 -763.7705 -239.2079 -183.6869 187.6394 -8.1408 4.5637 -13.7879 -5.3243 -551.0174 -565.6375 -148.4797 14.0263 -5.3400 3.4159 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.08989999999994 AuxInfo=1/0/N:12,7,9,8,6,13,11,10,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22O1O1OO1NC3CC3CC3C3CC3HHHHHHHHH/rB:;;;;;s6;s6;s7;s1s5s6;s2s5s8;s8;s3s4s9;s7;s7;s9;s9;s5;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.696908 0.000000 5.205408 8.241129 0.000000 5.201159 7.850905 2.322604 0.000000 2.378774 2.380627 6.736618 6.544578 0.000000 2.493515 3.557530 4.936116 4.364838 2.344383 0.000000 3.082746 5.006722 3.773715 2.872409 3.771418 1.502600 0.000000 3.558303 2.492318 6.026989 5.400276 2.344780 1.372013 2.608986 0.000000 3.252982 5.906074 2.403369 2.477757 4.436648 2.534142 1.548898 3.679575 0.000000 1.256835 3.537590 5.466359 5.250571 1.414435 1.515004 2.630226 2.342987 3.193694 0.000000 3.539403 1.254440 7.082767 6.689296 1.416753 2.344867 3.827762 1.516208 4.719800 2.330118 0.000000 5.006804 3.063852 6.575857 5.731657 3.762902 2.611705 3.326150 1.497710 4.433471 3.823335 2.617455 0.000000 4.500698 7.325943 1.401706 1.250764 5.899748 3.872960 2.534520 4.977957 1.515226 4.603649 6.147749 5.492933 0.000000 4.152755 5.269555 4.045203 2.793399 4.492746 2.154180 1.103487 2.777963 2.185039 3.546805 4.220791 2.956785 2.756383 0.000000 3.080321 5.569409 4.060219 2.776214 4.138800 2.144787 1.106997 3.298430 2.164204 2.908885 4.375841 4.062792 2.751517 1.769795 0.000000 3.762338 5.747441 2.603589 3.190816 4.538680 2.805957 2.209700 3.663288 1.106081 3.515886 4.664306 4.278658 2.138658 2.580378 3.100229 0.000000 2.558320 6.026199 2.661762 3.154806 4.202338 2.794886 2.193547 4.065253 1.105888 2.886533 4.808339 5.090299 2.139427 3.102348 2.512669 1.771096 0.000000 2.734417 2.738376 7.466421 7.408587 1.020172 3.333154 4.708865 3.333839 5.256509 2.163406 2.165675 4.699423 6.717546 5.486254 4.994652 5.353109 4.867120 0.000000 5.565899 3.145983 7.473153 6.385814 4.166994 3.286870 4.014643 2.152973 5.302907 4.377437 2.951027 1.106404 6.299330 3.611980 4.536701 5.280976 5.927762 5.030193 0.000000 5.306144 4.136992 5.968429 4.973463 4.507688 2.813332 2.993025 2.166793 4.043789 4.248796 3.548434 1.101844 4.862144 2.302094 3.755510 3.906120 4.884718 5.499030 1.791083 0.000000 5.612411 2.973598 7.060809 6.482816 4.125529 3.351363 4.150242 2.150989 5.019235 4.403730 2.858494 1.105323 6.122445 3.800845 5.005923 4.634050 5.658063 4.969648 1.767411 1.796155 0.000000 6.066056 9.143162 0.995854 2.399316 7.658882 5.774483 4.497787 6.859376 3.272207 6.359818 7.981266 7.313761 1.969644 4.643208 4.655341 3.529867 3.565706 8.401260 8.168477 6.615033 7.830655 0.000000 1.5758281 0.3854804 0.3318574 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 22 MxSgA2= 22. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 22 22 22 1.00e+00 60 F 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= 4255 LenP2D= 14795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.32D-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 -664.756838794783 -664.611112654428 0.145726140355 -665.012920226970 -0.401807572542 -665.031815108868 -0.018894881898 -665.094980908860 -0.063165799992 -665.107728145999 -0.012747237139 -665.109817654237 -0.002089508238 -665.109891070092 -0.000073415855 -665.109896200782 -0.000005130690 -665.109897541741 -0.000001340959 -665.109853273567 0.000044268174 -665.109853322413 -0.000000048846 -665.109853371789 -0.000000049377 -665.109853395777 -0.000000023987 -665.109853408672 -0.000000012895 -665.109853408996 -0.000000000324 -665.109853409043 -0.000000000046 -665.109853409066 -0.000000000024 -665.109853409074 -0.000000000008 -665.109853409 19 6.632605001673e+02 -3.100228653810e+03 1.000374573614e+03 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. -4.71438162e-01 5.70679351e-01 -4.50813049e-01 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 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.019216576 -0.057152689 0.001275301 0.054432511 0.022135115 -0.012497837 -0.005045673 0.001078822 -0.030619053 -0.018415346 0.002491555 0.040441046 0.036216677 -0.036287424 -0.011447824 -0.021728733 -0.001804345 0.003913380 -0.001565940 0.003748964 0.012895297 -0.003119044 0.024031739 0.002071047 -0.002499151 -0.000670749 -0.003915219 -0.016100164 0.024109267 0.005097609 -0.022920919 0.016355718 0.007121589 -0.004270205 0.001073708 0.000634071 0.026768777 -0.004869851 -0.006229277 -0.002148293 0.004762407 0.001897974 -0.001737287 -0.005346808 -0.000145969 0.002122222 0.002605905 -0.007307261 0.001135123 -0.002587796 -0.006851779 0.004140847 -0.003890817 -0.001174984 0.005863526 0.004363752 0.002610111 -0.005702345 0.000690130 0.001782627 0.004554742 0.004560192 -0.004235248 -0.010764749 0.000603203 0.004684396 0.057152689 0.016169891 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -665.127492299286 -665.127505573535 -0.000013274249 -665.127504740741 0.000000832794 -665.127505775316 -0.000001034575 -665.127505768380 0.000000006935 -665.127505789268 -0.000000020887 -665.127505790377 -0.000000001110 -665.127505790433 -0.000000000056 -665.127505790441 -0.000000000008 -665.127505790 9 6.621508820842e+02 -3.068597312399e+03 9.852860763885e+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 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 -18.819323 -18.782913 -18.782286 -18.777709 -14.058763 -10.048897 -10.039269 -10.038376 -9.955404 -9.952388 -9.931116 -9.929408 -9.918219 -1.026167 -0.997189 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 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 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 1.13255 0.85912 0.97934 0.85580 1.24239 1.10833 1.01488 0.38869 0.25490 0.36480 1.13256 0.85911 0.98175 0.84873 1.08369 1.27174 1.00799 0.23865 0.40572 0.35924 1.13238 0.85936 0.95539 0.88950 1.01079 1.25997 1.17202 0.21939 0.50631 0.40606 1.13255 0.85916 0.97802 0.85445 1.27949 1.01750 1.07670 0.41297 0.36220 0.25864 1.15917 0.83109 0.82868 0.71802 0.98801 0.98896 1.14509 0.14744 0.16275 0.45308 1.17440 0.81386 0.75319 0.45564 0.92238 0.87875 0.77526 -0.12943 -0.08171 0.20805 1.17421 0.81421 0.72057 0.67852 0.84885 0.94891 0.89507 0.07151 0.23186 0.12579 1.17442 0.81383 0.75279 0.49920 0.88585 0.91731 0.76483 -0.02605 -0.05986 0.19636 1.17422 0.81419 0.72660 0.64935 0.83512 0.95338 0.90436 0.06703 0.23201 0.14278 1.17457 0.81397 0.79421 0.24874 0.83673 0.90293 0.73845 0.11025 0.11843 0.16668 1.17458 0.81401 0.79565 0.23562 0.89535 0.84105 0.74065 0.09981 0.12310 0.16700 1.17415 0.81433 0.72334 0.72151 0.94558 0.86690 0.93387 0.21864 0.15547 0.21848 1.17471 0.81398 0.81177 0.23553 0.89590 0.71274 0.80425 0.11403 0.17720 0.07147 0.51110 0.25219 0.50489 0.23975 0.50587 0.23181 0.50136 0.19557 0.48139 0.16797 0.50333 0.24082 0.50934 0.26197 0.50379 0.23987 0.47249 0.14816 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 O N C C C C C C C C H H H H H H H H H -0.200795 -0.189184 -0.411172 -0.231678 -0.422272 0.229621 -0.509493 0.081317 -0.499034 0.095036 0.113182 -0.772273 0.188407 0.236711 0.255365 0.262320 0.303070 0.350642 0.255851 0.228690 0.256343 0.379346 0.00000 -3.60052762e-01 5.31419876e-01 -2.62854778e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9152 1.3507 -0.6681 1.7631 -80.1830 -76.3679 -77.7716 -4.8931 6.4445 0.2358 -2.0755 1.7396 0.3359 -4.8931 6.4445 0.2358 -103.8907 14.4138 9.9767 16.0178 -45.8815 -23.0172 22.8857 -4.2756 4.3905 13.9453 -2767.7860 -745.3137 -244.2859 -168.0915 173.9085 -73.7563 -60.7607 -15.9903 -67.9030 -580.7213 -589.1154 -152.4281 -19.1531 -8.4014 -22.2479 0 -665.1275058 8.721E-9 2.426E-5 -1.5430748,1.2933438,0.249731,-3.6378631,4.7913282,0.1753264 C01 [X(C8H9N1O4)] -0.3600528 0.5314199 -0.2628548 @ 0.000024539 0.000009607 -0.000001319 0.000011194 0.000024916 0.000001529 -0.000003797 -0.000003481 0.000001891 -0.000002066 -0.000005138 -0.000003055 0.000093221 0.000075130 0.000025162 0.000015330 -0.000042824 -0.000009758 0.000004718 0.000007572 0.000008129 -0.000014094 0.000030922 0.000002247 -0.000006382 -0.000004223 -0.000003389 -0.000095248 0.000017358 0.000007753 -0.000016464 -0.000089466 -0.000019434 -0.000001427 -0.000002854 -0.000000631 0.000007667 -0.000004701 0.000001878 -0.000002579 -0.000005674 0.000001615 0.000000878 -0.000001646 -0.000002657 0.000002557 -0.000001204 0.000001385 0.000003869 -0.000000218 -0.000001503 -0.000011284 -0.000000866 -0.000018157 -0.000003631 0.000000453 0.000001839 -0.000001370 -0.000000814 0.000002212 -0.000003513 0.000002185 0.000005512 -0.000002117 -0.000005036 -0.000001250 174.08989999999994 AuxInfo=1/0/N:12,7,9,8,6,13,11,10,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22O1O1OO1NC3CC3CC3C3CC3HHHHHHHHH/rB:;;;;;s6;s6;s7;s1s5s6;s2s5s8;s8;s3s4s9;s7;s7;s9;s9;s5;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000068098 EM64L-G09RevD.01 1-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C8H9NO4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 174.08989999999994 0 1 AuxInfo=1/0/N:12,7,9,8,6,13,11,10,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22O1O1OO1NC3CC3CC3C3CC3HHHHHHHHH/rB:;;;;;s6;s6;s7;s1s5s6;s2s5s8;s8;s3s4s9;s7;s7;s9;s9;s5;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19602.inp" -scrdir="/scratch/" chk=000068098-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 000068098 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 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 0 2 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| 0.000123 0.000032 0.038312 0.008475 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.144213e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 756.0328478137 148 348 148 48 48 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 0 174.08989999999994 AuxInfo=1/0/N:12,7,9,8,6,13,11,10,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22O1O1OO1NC3CC3CC3C3CC3HHHHHHHHH/rB:;;;;;s6;s6;s7;s1s5s6;s2s5s8;s8;s3s4s9;s7;s7;s9;s9;s5;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.696908 0.000000 5.205408 8.241129 0.000000 5.201159 7.850905 2.322604 0.000000 2.378775 2.380627 6.736618 6.544578 0.000000 2.493516 3.557530 4.936117 4.364839 2.344383 0.000000 3.082746 5.006723 3.773715 2.872408 3.771419 1.502600 0.000000 3.558304 2.492318 6.026989 5.400276 2.344780 1.372012 2.608986 0.000000 3.252982 5.906074 2.403369 2.477757 4.436648 2.534143 1.548897 3.679574 0.000000 1.256835 3.537590 5.466359 5.250571 1.414435 1.515004 2.630226 2.342987 3.193694 0.000000 3.539403 1.254439 7.082767 6.689296 1.416752 2.344867 3.827763 1.516209 4.719800 2.330117 0.000000 5.006804 3.063852 6.575857 5.731656 3.762901 2.611705 3.326150 1.497709 4.433471 3.823334 2.617455 0.000000 4.500698 7.325943 1.401706 1.250764 5.899748 3.872960 2.534520 4.977957 1.515226 4.603649 6.147750 5.492933 0.000000 4.152756 5.269555 4.045203 2.793399 4.492746 2.154180 1.103487 2.777963 2.185039 3.546805 4.220792 2.956785 2.756383 0.000000 3.080322 5.569410 4.060219 2.776213 4.138800 2.144788 1.106997 3.298430 2.164204 2.908886 4.375842 4.062792 2.751517 1.769795 0.000000 3.762339 5.747442 2.603589 3.190816 4.538681 2.805958 2.209701 3.663288 1.106081 3.515887 4.664307 4.278658 2.138658 2.580378 3.100230 0.000000 2.558320 6.026199 2.661762 3.154807 4.202338 2.794887 2.193547 4.065253 1.105888 2.886533 4.808340 5.090299 2.139427 3.102348 2.512669 1.771096 0.000000 2.734417 2.738376 7.466421 7.408587 1.020172 3.333154 4.708865 3.333839 5.256509 2.163405 2.165674 4.699423 6.717546 5.486254 4.994652 5.353109 4.867120 0.000000 5.565899 3.145983 7.473153 6.385813 4.166993 3.286870 4.014643 2.152973 5.302906 4.377436 2.951027 1.106403 6.299330 3.611980 4.536701 5.280976 5.927761 5.030193 0.000000 5.306144 4.136992 5.968429 4.973463 4.507688 2.813332 2.993024 2.166792 4.043788 4.248795 3.548434 1.101844 4.862144 2.302094 3.755510 3.906119 4.884718 5.499030 1.791083 0.000000 5.612411 2.973597 7.060809 6.482815 4.125528 3.351362 4.150242 2.150988 5.019234 4.403729 2.858495 1.105323 6.122445 3.800845 5.005923 4.634050 5.658063 4.969648 1.767411 1.796155 0.000000 6.066055 9.143162 0.995853 2.399316 7.658882 5.774483 4.497786 6.859376 3.272206 6.359818 7.981266 7.313761 1.969643 4.643207 4.655341 3.529867 3.565706 8.401259 8.168476 6.615033 7.830654 0.000000 C8H9NO4 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 0 174.08989999999994 AuxInfo=1/0/N:12,7,9,8,6,13,11,10,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:22O1O1OO1NC3CC3CC3C3CC3HHHHHHHHH/rB:;;;;;s6;s6;s7;s1s5s6;s2s5s8;s8;s3s4s9;s7;s7;s9;s9;s5;s12;s12;s12;s3;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.5758281 0.3854805 0.3318574 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= 4255 LenP2D= 14795. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 148 RedAO= T EigKep= 9.32D-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= 144 145 145 145 145 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -664.770925768916 -664.532324662223 0.238601106694 -665.016970492070 -0.484645829848 -665.071049764174 -0.054079272103 -665.103171001524 -0.032121237350 -665.124598923314 -0.021427921790 -665.127332380336 -0.002733457022 -665.127450386428 -0.000118006092 -665.127484648769 -0.000034262342 -665.127491174366 -0.000006525597 -665.127522461571 -0.000031287205 -665.127522306179 0.000000155392 -665.127522567931 -0.000000261752 -665.127522579598 -0.000000011667 -665.127522594793 -0.000000015195 -665.127522595133 -0.000000000340 -665.127522595186 -0.000000000053 -665.127522595175 0.000000000011 -665.127522595 18 6.621507631504e+02 -3.068596931935e+03 9.852857983760e+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=62452395. 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= 6.96D-15 1.45D-09 XBig12= 3.33D+02 1.39D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 6.96D-15 1.45D-09 XBig12= 2.03D+02 2.90D+00. 66 vectors produced by pass 2 Test12= 6.96D-15 1.45D-09 XBig12= 5.02D-01 8.68D-02. 66 vectors produced by pass 3 Test12= 6.96D-15 1.45D-09 XBig12= 4.04D-04 2.11D-03. 48 vectors produced by pass 4 Test12= 6.96D-15 1.45D-09 XBig12= 5.41D-08 1.86D-05. 8 vectors produced by pass 5 Test12= 6.96D-15 1.45D-09 XBig12= 6.64D-12 2.26D-07. 2 vectors produced by pass 6 Test12= 6.96D-15 1.45D-09 XBig12= 1.13D-15 2.88D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 322 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 105.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 142.610 -16.980 103.984 -8.764 -0.781 68.473 280.230 -85.413 218.835 -38.534 3.974 130.164 (Enter /mnt/data/applications/G09/g09/l716.exe) PT782.900S Thu Jun 1 16:33:03 2017 -18.81932 -18.78291 -18.78229 -18.77771 -14.05877 -10.04890 -10.03927 -10.03838 -9.95542 -9.95240 -9.93112 -9.92941 -9.91822 -1.02617 -0.99719 -0.98113 -0.94642 -0.89244 -0.78078 -0.73504 -0.68079 -0.64466 -0.60960 -0.56453 -0.54113 -0.52524 -0.47772 -0.46115 -0.44036 -0.43578 -0.42123 -0.41155 -0.39616 -0.38979 -0.38788 -0.38119 -0.37173 -0.36372 -0.35760 -0.35623 -0.33962 -0.32742 -0.28577 -0.27072 -0.25537 -0.25372 -0.24320 -0.23194 -0.13710 -0.06038 -0.01122 0.00750 0.03308 0.05402 0.06961 0.08987 0.10304 0.11303 0.12318 0.12888 0.13686 0.14064 0.14727 0.15661 0.16906 0.17348 0.19540 0.20234 0.21425 0.22152 0.22596 0.23068 0.25492 0.25572 0.27259 0.27973 0.29399 0.30004 0.31810 0.32891 0.33229 0.34429 0.34962 0.37005 0.38313 0.38940 0.40433 0.43858 0.44827 0.45351 0.46306 0.46794 0.48058 0.49615 0.50888 0.52543 0.55707 0.56912 0.59125 0.61401 0.63923 0.67884 0.70349 0.71408 0.73010 0.75032 0.75860 0.77187 0.79360 0.81296 0.81721 0.83579 0.84454 0.85946 0.88615 0.89783 0.92130 0.94683 0.95731 0.97751 1.02670 1.04630 1.06756 1.07704 1.15223 1.16503 1.21663 1.23148 1.31088 1.36051 1.40173 1.55774 1.65039 1.66990 1.71367 22.29055 22.39024 22.46753 22.50053 22.59480 22.60842 22.65075 22.74613 31.45474 41.44441 41.51130 41.51403 41.53477 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 O N C C C C C C C C H H H H H H H H H -0.200799 -0.189180 -0.411164 -0.231673 -0.422265 0.229526 -0.509474 0.081351 -0.499011 0.095065 0.113192 -0.772275 0.188374 0.236713 0.255383 0.262327 0.303054 0.350646 0.255843 0.228684 0.256332 0.379348 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 O N C C C C C C C C -0.200799 -0.189180 -0.031815 -0.231673 -0.071619 0.229526 -0.017378 0.081351 0.066370 0.095065 0.113192 -0.031415 0.188374 0.00000 3.30347097e-01 4.69847714e-01 3.88955386e-01 1.42609932e+02 -1.69800753e+01 1.03984464e+02 -8.76393514e+00 -7.81250122e-01 6.84732473e+01 -1.6937 -0.0008 0.0003 0.0005 4.3697 8.6732 24.2214 37.0396 63.3264 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 24.1869 37.0037 63.2594 69.5475 90.9116 135.2309 165.1868 186.1525 238.7512 260.0058 291.8227 363.5258 412.1915 496.1724 506.3027 525.1986 581.8729 609.3578 615.7941 630.7589 637.4999 698.0332 720.4902 753.1127 773.7555 834.2845 877.3309 974.2640 1019.6055 1036.0425 1042.8570 1073.5717 1084.4580 1141.9158 1183.7922 1243.8850 1276.0501 1293.8694 1297.6808 1304.7452 1329.6519 1373.8673 1405.3519 1444.1459 1451.2295 1455.4384 1464.8833 1644.1903 1665.2509 1669.9632 1676.3576 2986.2488 2999.9200 3009.4706 3054.8286 3060.9161 3078.3805 3105.0303 3515.1275 3587.8796 10.5195 4.4064 1.1535 5.3780 2.0498 4.5847 9.8633 7.7387 2.6985 3.6708 5.3932 8.4108 5.1420 4.5199 1.7598 5.8060 5.1844 1.1365 3.6348 7.1537 1.3541 5.1222 7.1237 3.3094 2.2855 2.2595 4.2973 1.9316 3.3423 1.6338 3.8992 2.3403 2.5014 2.6708 1.3800 1.4279 1.3508 2.7041 2.1514 1.5949 4.1488 1.8540 1.3056 1.0868 1.0566 1.0845 1.0751 7.7635 8.1674 8.7029 12.5289 1.0381 1.0629 1.0607 1.0979 1.0956 1.1000 1.0994 1.0640 1.0805 0.0036 0.0036 0.0027 0.0153 0.0100 0.0494 0.1586 0.1580 0.0906 0.1462 0.2706 0.6549 0.5147 0.6556 0.2658 0.9436 1.0342 0.2486 0.8121 1.6769 0.3242 1.4705 2.1788 1.1059 0.8062 0.9266 1.9488 1.0803 2.0472 1.0332 2.4985 1.5892 1.7332 2.0519 1.1394 1.3017 1.2959 2.6671 2.1345 1.5997 4.3217 2.0619 1.5192 1.3354 1.3111 1.3536 1.3593 12.3655 13.3443 14.2997 20.7442 5.4542 5.6361 5.6601 6.0368 6.0481 6.1419 6.2448 7.7460 8.1951 1.5937 0.1390 0.8765 1.3315 1.2123 1.0953 4.0384 1.9941 1.7060 1.2050 1.8167 17.2176 13.8565 19.7403 31.1794 36.3797 9.5587 108.7066 11.0526 2.8832 127.0961 18.7582 25.5876 9.1087 8.6115 11.8268 0.7984 5.1956 106.0034 8.9784 67.3927 110.5658 51.5911 25.4700 8.0255 3.6037 53.9453 57.5311 58.0945 39.6406 54.0484 38.1195 36.9577 23.1624 19.9509 8.1040 21.5336 552.8938 214.7512 31.8783 21.4549 6.4153 3.7783 16.2697 5.4560 7.4315 7.8914 13.0816 24.3251 81.3669 8 8 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