Gaussian 09 GINC-KIMIK2121 CBGUSER 000011161 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 178.08189999999996 0 1 AuxInfo=1/0/N:12,8,10,11,9,13,7,5,6,2,1,3,4/CRV:4.3,5.3,6.3,10.1,11.1,13.1/rA:24O1O1OO1NNNCC3CC3CC3HHHHHHHHHHH/rB:;;;;;;s5;s1s6s8;s6;s2s5;s7s11;s3s4s10;s8;s8;s5;s6;s10;s10;s12;s12;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25831.inp" -scrdir="/scratch/" chk=000011161.chk nprocshared=8 mem=21GB #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 000011161 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 12 12 9 11 13 24 13 8 11 16 9 10 17 12 22 23 9 14 15 13 18 19 12 20 21 1.229 1.2291 1.3534 0.9809 1.2249 1.4455 1.3873 1.0158 1.3873 1.4455 1.0159 1.4559 1.0192 1.0192 1.5149 1.0935 1.0942 1.5071 1.0936 1.0939 1.5149 1.0941 1.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 11 9 9 10 12 12 22 5 5 5 9 9 14 1 1 6 6 6 6 13 13 18 2 2 5 7 7 7 11 11 20 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 24 11 16 16 10 17 17 22 23 23 9 14 15 14 15 15 6 8 8 13 18 19 18 19 19 5 12 12 11 20 21 20 21 21 4 10 10 111.9942 123.2637 117.4151 119.2924 123.2656 119.3048 117.4285 109.9028 109.9179 106.5046 108.7438 108.4613 109.4808 109.1181 111.2335 109.7506 125.0554 123.0408 111.8902 112.9172 107.2331 109.1832 108.6619 108.5657 110.2693 125.0558 123.0346 111.8959 108.7499 110.4209 109.3971 108.7481 110.9471 108.5751 123.2113 113.5662 123.2225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 11 11 11 16 16 16 8 8 16 16 10 10 17 17 9 9 9 17 17 17 22 22 22 23 23 23 5 5 14 14 15 15 6 6 18 18 19 19 2 2 2 5 5 5 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 13 13 8 8 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 13 13 13 13 13 13 12 12 12 12 12 12 4 10 9 14 15 9 14 15 2 12 2 12 1 8 1 8 13 18 19 13 18 19 11 20 21 11 20 21 1 6 1 6 1 6 3 4 3 4 3 4 7 20 21 7 20 21 0.012 179.9282 90.0104 -151.4407 -31.7058 -88.0175 30.5314 150.2663 -0.0081 -178.693 177.9846 -0.7003 -0.0022 -178.688 -179.6074 1.7069 -90.0041 150.3347 30.8654 89.6079 -30.0532 -149.5225 58.8355 178.0817 -62.4821 -58.072 61.1742 -179.3896 29.9998 -151.2835 -88.1348 90.5819 150.6412 -30.6421 0.5686 -179.5152 119.4033 -60.6806 -120.6516 59.2645 30.0041 -90.2828 150.3679 -151.28 88.4331 -30.9161 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 144 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4578 LenP2D= 15466. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.74D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00069 0.00101 0.00230 0.00511 0.00767 0.01086 0.01404 0.01853 0.01881 0.02304 0.03252 0.03489 0.03647 0.04331 0.04957 0.05373 0.05813 0.06493 0.06653 0.06787 0.09524 0.10242 0.10457 0.13263 0.13526 0.14786 0.15645 0.15800 0.16045 0.16144 0.16197 0.21494 0.22288 0.22904 0.23504 0.24437 0.24440 0.25077 0.25776 0.26169 0.27076 0.29379 0.31767 0.33442 0.34135 0.34340 0.34380 0.34398 0.34504 0.34920 0.37203 0.37808 0.39364 0.41245 0.44375 0.44490 0.45035 0.45647 0.48961 0.49265 0.51142 0.53408 0.82695 0.91493 0.94539 RFO step: Lambda=-1.97617436D-08. 1 2 3 0.00228152 0.00000344 0.00000000 0.00000276 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 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 2.40455 2.40376 2.65531 1.87905 2.35234 2.75626 2.60181 1.94201 2.59552 2.76686 1.93299 2.77197 1.94044 1.94213 2.90393 2.09481 2.09508 2.86868 2.09262 2.09270 2.93379 2.09429 2.09096 1.92299 2.12317 2.01097 2.14902 2.10526 2.12653 2.05139 1.96490 1.94506 1.91188 1.88759 1.93134 1.93318 1.92928 1.92878 1.85415 2.13666 2.12953 2.01700 1.97350 1.93669 1.93634 1.88691 1.88678 1.83763 2.13034 2.13357 2.01889 1.99600 1.89951 1.90968 1.87571 1.92063 1.85682 2.14447 1.95260 2.18612 -0.00022 3.14117 -3.13305 -1.01750 1.03409 0.00136 2.11691 -2.11469 0.01977 -3.09267 -3.11406 0.05668 -0.00004 3.14097 -3.14009 0.00092 -3.13969 1.01991 -1.01652 0.00043 -2.12316 2.12360 1.23382 -2.95190 -0.92961 -0.92242 1.17505 -3.08585 0.00449 -3.13651 -2.11233 1.02985 2.12327 -1.01774 0.00240 -3.13940 2.15376 -0.98804 -2.14841 0.99297 0.36226 -1.74842 2.51982 -2.80854 1.36396 -0.65098 -0.00004 0.00001 0.00004 0.00000 -0.00004 -0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 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 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00005 0.00002 -0.00002 -0.00004 0.00000 -0.00002 0.00003 -0.00006 0.00004 -0.00001 0.00006 0.00005 0.00003 0.00001 0.00004 0.00000 -0.00001 0.00002 0.00002 -0.00011 -0.00002 0.00001 0.00002 0.00004 -0.00012 0.00008 0.00001 0.00005 -0.00006 -0.00020 -0.00007 -0.00027 -0.00003 0.00018 -0.00014 -0.00020 0.00026 -0.00006 0.00001 -0.00005 0.00003 0.00010 -0.00008 -0.00006 -0.00007 0.00011 -0.00001 -0.00004 0.00009 -0.00004 0.00008 -0.00008 -0.00005 0.00021 -0.00011 -0.00005 -0.00003 0.00004 -0.00001 0.00003 0.00008 -0.00210 -0.00226 -0.00231 -0.00118 -0.00134 -0.00140 0.00031 0.00021 -0.00069 -0.00079 -0.00020 0.00015 0.00035 0.00070 0.00034 0.00041 0.00050 -0.00019 -0.00012 -0.00002 -0.00184 -0.00158 -0.00171 -0.00128 -0.00102 -0.00115 0.00087 0.00052 0.00079 0.00044 0.00084 0.00049 -0.00040 -0.00035 -0.00048 -0.00043 -0.00046 -0.00041 -0.00148 -0.00158 -0.00158 -0.00138 -0.00148 -0.00148 -0.00002 -0.00002 0.00003 0.00000 0.00000 -0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00005 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00003 0.00002 0.00001 -0.00003 -0.00006 0.00003 0.00003 0.00001 0.00005 -0.00005 -0.00002 -0.00002 0.00000 0.00005 -0.00004 0.00002 -0.00002 0.00004 -0.00001 -0.00007 0.00002 0.00008 0.00005 -0.00005 -0.00003 0.00002 0.00005 -0.00007 0.00008 -0.00002 0.00000 0.00001 -0.00003 -0.00005 0.00001 -0.00001 0.00000 0.00003 -0.00003 0.00032 0.00036 0.00038 0.00021 0.00025 0.00027 -0.00017 -0.00016 -0.00005 -0.00004 0.00009 0.00000 -0.00044 -0.00054 -0.00126 -0.00129 -0.00131 -0.00075 -0.00078 -0.00080 -0.00080 -0.00075 -0.00081 -0.00079 -0.00073 -0.00080 -0.00036 -0.00027 -0.00036 -0.00027 -0.00040 -0.00030 0.00003 -0.00003 0.00005 -0.00001 0.00001 -0.00005 -0.00054 -0.00057 -0.00051 -0.00055 -0.00059 -0.00052 -0.00002 0.00003 0.00006 -0.00002 -0.00005 -0.00004 0.00001 0.00002 -0.00007 0.00006 -0.00001 0.00006 0.00006 0.00002 0.00002 0.00003 0.00001 -0.00006 0.00002 0.00002 -0.00012 -0.00002 0.00002 -0.00001 0.00006 -0.00010 0.00005 -0.00005 0.00008 -0.00003 -0.00019 -0.00002 -0.00032 -0.00005 0.00016 -0.00013 -0.00015 0.00022 -0.00004 -0.00001 -0.00001 0.00002 0.00003 -0.00006 0.00002 -0.00001 0.00005 -0.00004 -0.00003 0.00014 -0.00011 0.00016 -0.00010 -0.00005 0.00022 -0.00015 -0.00009 -0.00001 0.00003 -0.00001 0.00006 0.00005 -0.00178 -0.00190 -0.00193 -0.00097 -0.00109 -0.00113 0.00013 0.00004 -0.00074 -0.00083 -0.00011 0.00015 -0.00010 0.00016 -0.00092 -0.00088 -0.00081 -0.00094 -0.00090 -0.00083 -0.00264 -0.00233 -0.00252 -0.00206 -0.00175 -0.00194 0.00050 0.00024 0.00043 0.00017 0.00044 0.00018 -0.00037 -0.00038 -0.00043 -0.00044 -0.00046 -0.00047 -0.00202 -0.00215 -0.00209 -0.00193 -0.00207 -0.00200 2.40452 2.40379 2.65537 1.87903 2.35229 2.75623 2.60182 1.94203 2.59545 2.76691 1.93298 2.77202 1.94050 1.94216 2.90395 2.09484 2.09509 2.86862 2.09264 2.09272 2.93368 2.09427 2.09098 1.92298 2.12323 2.01087 2.14907 2.10522 2.12661 2.05136 1.96471 1.94504 1.91156 1.88755 1.93150 1.93304 1.92913 1.92900 1.85411 2.13665 2.12952 2.01702 1.97353 1.93663 1.93636 1.88689 1.88683 1.83759 2.13031 2.13371 2.01878 1.99616 1.89941 1.90963 1.87593 1.92049 1.85673 2.14445 1.95263 2.18611 -0.00016 3.14121 -3.13482 -1.01940 1.03216 0.00039 2.11582 -2.11582 0.01990 -3.09263 -3.11480 0.05586 -0.00015 3.14112 -3.14018 0.00108 -3.14061 1.01903 -1.01733 -0.00051 -2.12406 2.12277 1.23118 -2.95423 -0.93214 -0.92448 1.17330 -3.08780 0.00500 -3.13627 -2.11190 1.03002 2.12371 -1.01756 0.00204 -3.13978 2.15334 -0.98848 -2.14887 0.99250 0.36024 -1.75057 2.51774 -2.81047 1.36189 -0.65298 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000010 0.009268 0.002282 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.417335e-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 R23 1 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 10 10 10 11 12 12 9 11 13 24 13 8 11 16 9 10 17 12 22 23 9 14 15 13 18 19 12 20 21 1.2724 1.272 1.4051 0.9944 1.2448 1.4586 1.3768 1.0277 1.3735 1.4642 1.0229 1.4669 1.0268 1.0277 1.5367 1.1085 1.1087 1.518 1.1074 1.1074 1.5525 1.1083 1.1065 -DE/DX = 0.0|-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 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 8 8 11 9 9 10 12 12 22 5 5 5 9 9 14 1 1 6 6 6 6 13 13 18 2 2 5 7 7 7 11 11 20 3 3 4 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 24 11 16 16 10 17 17 22 23 23 9 14 15 14 15 15 6 8 8 13 18 19 18 19 19 5 12 12 11 20 21 20 21 21 4 10 10 110.1795 121.6487 115.2201 123.1299 120.6227 121.8412 117.5361 112.5805 111.4439 109.5428 108.1511 110.6576 110.7628 110.5399 110.5109 106.2351 122.4217 122.0129 115.5654 113.0732 110.9641 110.9438 108.1117 108.1045 105.2882 122.0593 122.2446 115.6741 114.3622 108.8341 109.4165 107.4705 110.0443 106.388 122.8689 111.8757 125.2555 -DE/DX = 0.0|-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 24 24 11 11 11 16 16 16 8 8 16 16 10 10 17 17 9 9 9 17 17 17 22 22 22 23 23 23 5 5 14 14 15 15 6 6 18 18 19 19 2 2 2 5 5 3 3 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 13 13 8 8 8 8 8 8 11 11 11 11 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 9 9 9 9 9 9 13 13 13 13 13 13 12 12 12 12 12 4 10 9 14 15 9 14 15 2 12 2 12 1 8 1 8 13 18 19 13 18 19 11 20 21 11 20 21 1 6 1 6 1 6 3 4 3 4 3 4 7 20 21 7 20 -0.0124 179.9756 -179.5104 -58.2984 59.2489 0.078 121.29 -121.1628 1.1328 -177.197 -178.4225 3.2477 -0.002 179.9644 -179.9137 0.0527 -179.8907 58.4365 -58.2422 0.0246 -121.6482 121.6732 70.6926 -169.1314 -53.2629 -52.8509 67.3251 -176.8064 0.2575 -179.709 -121.0275 59.006 121.6542 -58.3123 0.1378 -179.8745 123.4016 -56.6106 -123.0949 56.8928 20.7561 -100.1773 144.3751 -160.9175 78.1491 -DE/DX = 0.0|-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 0 0 178.08189999999996 AuxInfo=1/0/N:12,8,10,11,9,13,7,5,6,2,1,3,4/CRV:4.3,5.3,6.3,10.1,11.1,13.1/rA:24O1O1OO1NNNCC3CC3CC3HHHHHHHHHHH/rB:;;;;;;s5;s1s6s8;s6;s2s5;s7s11;s3s4s10;s8;s8;s5;s6;s10;s10;s12;s12;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.009815 0.000000 3.583233 4.174586 0.000000 4.526146 6.357853 2.268898 0.000000 2.740879 2.322428 4.812761 6.560957 0.000000 2.322415 4.164790 2.612673 3.614473 3.585337 0.000000 5.754358 2.745931 6.670672 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2.488041 9.880658 4.936381 3.776167 1.518042 7.392576 8.637053 0.000000 3.187015 2.810737 4.717166 6.289089 2.120611 2.762275 5.163317 1.108527 2.187603 4.159682 2.790582 4.248802 5.074718 0.000000 3.190077 2.837589 4.705478 6.282587 2.122031 2.757069 5.296104 1.108671 2.187342 4.155387 2.798462 4.225503 5.067159 1.773467 0.000000 2.169478 3.254049 6.396108 7.234295 1.027667 3.803576 4.065912 2.112067 2.433681 4.777901 2.120929 2.666802 6.181908 2.859132 2.859746 0.000000 3.242109 5.179705 2.135675 3.823483 4.036063 1.022896 7.606253 2.627698 2.101235 2.138889 5.086206 6.483489 2.578877 2.667749 2.658390 4.385219 0.000000 2.803466 6.989416 3.164061 2.761177 5.095425 2.128429 8.733426 4.215074 2.782139 1.107368 6.426435 7.447332 2.139131 4.431910 4.768693 4.847896 2.884489 0.000000 2.800762 6.997135 3.162076 2.762677 5.091007 2.128210 8.805246 4.213653 2.780574 1.107411 6.424876 7.427059 2.139070 4.771262 4.429379 4.841270 2.884420 1.760488 0.000000 5.005167 3.041435 8.865834 9.944702 2.877060 6.413588 2.104642 4.217208 5.127666 7.520222 2.161375 1.108252 8.846382 4.822162 4.395073 2.932125 6.771865 7.731386 7.466786 0.000000 4.536412 3.296994 8.703349 9.640424 2.638220 6.163760 2.110716 4.076597 4.819315 7.188777 2.193653 1.106489 8.577742 4.464581 4.671178 2.448877 6.622539 7.154971 7.276565 1.773274 0.000000 6.430479 3.108176 9.837416 11.150783 4.018322 7.541450 1.026838 5.185659 6.348239 8.771089 2.875788 2.088733 9.998129 5.154949 5.617842 4.354743 7.728789 8.786246 9.057129 2.979277 2.402639 0.000000 6.684651 2.655385 9.828193 11.284836 4.072790 7.614584 1.027734 5.159183 6.468808 8.924465 2.728830 2.076104 10.094465 5.293442 5.260354 4.574147 7.706875 9.140307 9.115499 2.466432 2.980515 1.678291 0.000000 5.833181 8.128246 0.994351 2.426316 7.115151 3.610041 10.668987 5.709602 4.977326 3.292211 8.154265 9.566607 1.981685 5.608346 5.596037 7.387015 3.083424 3.953792 3.952033 9.823346 9.681544 10.753140 10.722850 0.000000 2.9603197 0.2226270 0.2084266 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= 148 148 148 148 148 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4329 LenP2D= 14502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.02D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 146 146 146 146 146 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -699.192019246783 -698.962466026943 0.229553219839 -699.442146278581 -0.479680251638 -699.481075946781 -0.038929668200 -699.542172452685 -0.061096505904 -699.556180625903 -0.014008173218 -699.558751648675 -0.002571022772 -699.558867815538 -0.000116166863 -699.558872635002 -0.000004819464 -699.558929867354 -0.000057232352 -699.558928706300 0.000001161053 -699.558930169447 -0.000001463147 -699.558930167627 0.000000001820 -699.558930182558 -0.000000014932 -699.558930184091 -0.000000001533 -699.558930184196 -0.000000000105 -699.558930184193 0.000000000003 -699.558930184 17 6.973446823142e+02 -3.262816731179e+03 1.054560618702e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491756. IVT= 90038 IEndB= 90038 NGot= 2818572288 MDV= 2750871245 LenX= 2750871245 LenY= 2750847700 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.91990469e-02 1.33098852e+00 -1.37294992e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 8 7 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.005137446 -0.000923213 0.045993953 -0.021433791 -0.033097077 -0.033715940 0.025752016 -0.002613044 -0.012092987 -0.036926848 -0.015372882 0.014972292 0.009645934 -0.000074642 -0.011513095 0.003745268 0.012146901 0.002832183 0.014193274 -0.006886111 0.005634485 0.008390186 -0.001431640 0.004435708 -0.015913876 -0.002332590 -0.046188194 0.011979565 0.003869049 -0.007141409 0.001602723 0.048389512 0.034705981 0.005562050 -0.006108469 -0.004259073 0.003376734 0.012043079 0.000098417 -0.001099618 0.007794802 -0.003963488 0.000796496 -0.002652811 -0.005647449 0.001563498 -0.000205764 0.003864956 0.003425495 -0.003087056 -0.003113780 -0.010448362 0.001776582 0.001298476 -0.003740591 0.002170950 0.005440669 -0.000067687 -0.002173319 0.007286172 0.003084311 0.005913621 0.003356048 0.007270029 0.002934244 -0.006963993 -0.002726936 -0.009460210 0.001597317 -0.002892423 -0.010619914 0.003082751 0.048389512 0.014633063 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -699.582251987418 -699.582283331090 -0.000031343672 -699.582283272284 0.000000058805 -699.582283440945 -0.000000168661 -699.582283461115 -0.000000020170 -699.582283471008 -0.000000009893 -699.582283471082 -0.000000000073 -699.582283471131 -0.000000000050 -699.582283471130 0.000000000002 -699.582283471 9 6.965073369566e+02 -3.166262387678e+03 1.006507730948e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491756. IVT= 90038 IEndB= 90038 NGot= 2818572288 MDV= 2750871245 LenX= 2750871245 LenY= 2750847700 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= 11628 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 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 V -18.848704 -18.800557 -18.761751 -18.730674 -14.056228 -14.027168 -13.969802 -10.075754 -10.028311 -9.993291 -9.982249 -9.959008 -9.930447 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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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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|23 H 1S|2S|24 H 1S|2S 1.13252 0.85921 0.97122 0.86716 1.30293 1.04025 1.03418 0.46305 0.34206 0.27573 1.13252 0.85922 0.97163 0.85951 1.30696 1.03234 1.03768 0.46338 0.34649 0.27940 1.13234 0.85944 0.95111 0.88242 1.16626 1.18939 1.09636 0.40473 0.43659 0.33260 1.13256 0.85912 0.98070 0.85335 1.08801 1.09252 1.18952 0.22555 0.37936 0.40739 1.15914 0.83118 0.82493 0.69352 0.94947 1.12210 1.04929 0.07468 0.38879 0.26957 1.15912 0.83118 0.82346 0.70372 0.94976 1.12093 1.05417 0.07841 0.38307 0.27591 1.15934 0.83115 0.84145 0.74238 1.03649 0.96220 1.06997 0.37013 0.17965 0.33332 1.17423 0.81426 0.72923 0.66477 0.80075 0.94812 0.91964 0.06911 0.18488 0.14626 1.17454 0.81415 0.78971 0.24761 0.88340 0.77642 0.82190 0.05642 0.12635 0.08071 1.17423 0.81430 0.73721 0.63370 0.78496 0.95667 0.93197 0.01843 0.18584 0.14873 1.17460 0.81418 0.79495 0.24818 0.87894 0.75944 0.82896 0.08616 0.12750 0.07976 1.17429 0.81425 0.72902 0.65035 0.80946 0.94639 0.89065 0.10915 0.23807 0.14778 1.17468 0.81396 0.81074 0.23846 0.91249 0.73864 0.77124 0.09530 0.14338 0.11627 0.50580 0.23191 0.50597 0.23313 0.47891 0.17447 0.48278 0.15279 0.50156 0.21412 0.50151 0.21403 0.51012 0.24514 0.51232 0.26383 0.50275 0.22674 0.49840 0.21222 0.46713 0.13344 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 23 24 O O O O N N N C C C C C C H H H H H H H H H H H -0.288311 -0.289118 -0.451239 -0.208080 -0.362681 -0.379747 -0.526077 -0.451244 0.228788 -0.386033 0.207349 -0.509404 0.184833 0.262294 0.260903 0.346624 0.364438 0.284314 0.284465 0.244747 0.223856 0.270509 0.289385 0.399430 0.00000 -1.46071233e+00 -2.51178567e-01 -7.17044933e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.7128 -0.6384 -1.8225 4.1850 -94.1266 -76.3281 -76.9704 10.8136 10.7615 -3.6466 -11.6516 6.1469 5.5047 10.8136 10.7615 -3.6466 -55.3637 -25.1603 14.8049 -4.3337 -38.4192 -58.9636 -31.6490 -12.2101 4.7564 -19.5261 -6711.0028 -214.3642 -338.2829 300.0511 -37.1150 96.0119 -79.6116 -16.6882 -80.1620 -895.8576 -875.8802 -97.7863 -32.0223 -7.9654 70.1245 0 -699.5822835 5.673E-9 1.763E-5 -8.6626649,4.5700884,4.0925765,8.0396435,8.0009382,-2.7111902 C01 [X(C6H11N3O4)] -1.4607123 -0.2511786 -0.7170449 @ -0.000004202 -0.000014355 -0.000034899 -0.000004214 -0.000004723 -0.000010475 -0.000002562 -0.000016079 -0.000040629 0.000032398 -0.000013820 -0.000010420 -0.000025432 -0.000014315 0.000000708 0.000027843 -0.000014104 0.000002318 0.000001379 0.000010189 0.000019406 -0.000000721 0.000015312 0.000002262 -0.000012649 0.000015261 0.000038820 -0.000026532 -0.000004834 -0.000013255 0.000052435 0.000023685 0.000016325 -0.000035510 -0.000023544 -0.000036869 -0.000025256 0.000031263 0.000052999 -0.000004099 0.000005334 -0.000002055 0.000010810 -0.000004953 -0.000001761 0.000002193 -0.000002686 0.000000250 0.000001399 0.000008472 0.000001588 0.000002624 0.000003753 0.000001818 0.000001564 -0.000003687 0.000007406 0.000002070 0.000001442 0.000000274 0.000002689 -0.000000073 0.000013833 -0.000006238 -0.000007106 -0.000013577 0.000007807 0.000004399 0.000004410 0.000002204 0.000005170 0.000001525 178.08189999999996 AuxInfo=1/0/N:12,8,10,11,9,13,7,5,6,2,1,3,4/CRV:4.3,5.3,6.3,10.1,11.1,13.1/rA:24O1O1OO1NNNCC3CC3CC3HHHHHHHHHHH/rB:;;;;;;s5;s1s6s8;s6;s2s5;s7s11;s3s4s10;s8;s8;s5;s6;s10;s10;s12;s12;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000011161 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C6H11N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 178.08189999999996 0 1 AuxInfo=1/0/N:12,8,10,11,9,13,7,5,6,2,1,3,4/CRV:4.3,5.3,6.3,10.1,11.1,13.1/rA:24O1O1OO1NNNCC3CC3CC3HHHHHHHHHHH/rB:;;;;;;s5;s1s6s8;s6;s2s5;s7s11;s3s4s10;s8;s8;s5;s6;s10;s10;s12;s12;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31422.inp" -scrdir="/scratch/" chk=000011161-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 000011161 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 16 14 14 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000084 0.000030 0.082135 0.027582 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.712291e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 763.6650262415 152 356 152 50 50 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 24 24 24 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 0 0 178.08189999999996 AuxInfo=1/0/N:12,8,10,11,9,13,7,5,6,2,1,3,4/CRV:4.3,5.3,6.3,10.1,11.1,13.1/rA:24O1O1OO1NNNCC3CC3CC3HHHHHHHHHHH/rB:;;;;;;s5;s1s6s8;s6;s2s5;s7s11;s3s4s10;s8;s8;s5;s6;s10;s10;s12;s12;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.919349 0.000000 4.852946 7.265563 0.000000 5.230212 8.896209 2.328620 0.000000 2.683226 2.317944 6.147168 7.304152 0.000000 2.319389 5.249966 2.615753 3.672123 3.683265 0.000000 6.219745 2.880747 9.740080 11.036143 3.747589 7.395395 0.000000 2.460405 2.822155 4.760393 6.135097 1.458551 2.463644 4.997121 0.000000 1.272430 4.315928 3.983256 4.886422 2.425955 1.373490 6.165440 1.536692 0.000000 2.807672 6.657825 2.422470 2.456726 4.891263 1.464156 8.627033 3.839848 2.465556 0.000000 4.053360 1.272016 7.221811 8.570013 1.376819 4.905858 2.537857 2.475964 3.742029 6.197859 0.000000 4.834715 2.476998 8.609615 9.761804 2.481539 6.163092 1.466862 3.859124 4.875916 7.326576 1.552497 0.000000 4.306416 7.671101 1.405130 1.244804 6.162471 2.488041 9.880658 4.936381 3.776167 1.518042 7.392576 8.637053 0.000000 3.187016 2.810737 4.717165 6.289088 2.120612 2.762275 5.163317 1.108527 2.187603 4.159682 2.790582 4.248803 5.074717 0.000000 3.190077 2.837590 4.705477 6.282587 2.122031 2.757069 5.296105 1.108672 2.187342 4.155387 2.798462 4.225503 5.067159 1.773467 0.000000 2.169479 3.254048 6.396109 7.234295 1.027667 3.803576 4.065912 2.112067 2.433680 4.777901 2.120929 2.666802 6.181908 2.859133 2.859746 0.000000 3.242109 5.179705 2.135674 3.823483 4.036063 1.022896 7.606254 2.627699 2.101235 2.138889 5.086206 6.483490 2.578877 2.667749 2.658390 4.385220 0.000000 2.803466 6.989416 3.164061 2.761177 5.095425 2.128429 8.733426 4.215075 2.782139 1.107368 6.426436 7.447333 2.139131 4.431910 4.768693 4.847896 2.884489 0.000000 2.800762 6.997135 3.162076 2.762677 5.091006 2.128210 8.805246 4.213653 2.780574 1.107411 6.424876 7.427060 2.139069 4.771262 4.429379 4.841270 2.884420 1.760487 0.000000 5.005167 3.041435 8.865834 9.944702 2.877060 6.413588 2.104643 4.217208 5.127665 7.520222 2.161375 1.108252 8.846381 4.822163 4.395074 2.932124 6.771865 7.731386 7.466786 0.000000 4.536413 3.296994 8.703349 9.640424 2.638221 6.163759 2.110716 4.076597 4.819315 7.188777 2.193654 1.106489 8.577742 4.464582 4.671179 2.448877 6.622540 7.154971 7.276566 1.773275 0.000000 6.430479 3.108175 9.837416 11.150783 4.018322 7.541449 1.026837 5.185658 6.348238 8.771089 2.875788 2.088733 9.998129 5.154949 5.617843 4.354743 7.728790 8.786246 9.057129 2.979277 2.402639 0.000000 6.684651 2.655385 9.828193 11.284835 4.072790 7.614584 1.027733 5.159183 6.468808 8.924464 2.728830 2.076103 10.094465 5.293442 5.260355 4.574147 7.706875 9.140307 9.115499 2.466432 2.980515 1.678291 0.000000 5.833180 8.128246 0.994351 2.426315 7.115151 3.610042 10.668988 5.709603 4.977326 3.292211 8.154264 9.566607 1.981685 5.608346 5.596037 7.387015 3.083424 3.953792 3.952032 9.823346 9.681545 10.753139 10.722850 0.000000 C6H11N3O4 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 0 0 178.08189999999996 AuxInfo=1/0/N:12,8,10,11,9,13,7,5,6,2,1,3,4/CRV:4.3,5.3,6.3,10.1,11.1,13.1/rA:24O1O1OO1NNNCC3CC3CC3HHHHHHHHHHH/rB:;;;;;;s5;s1s6s8;s6;s2s5;s7s11;s3s4s10;s8;s8;s5;s6;s10;s10;s12;s12;s7;s7;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 2.9603191 0.2226270 0.2084266 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= 5050 NPrTT= 25957 LenC2= 4329 LenP2D= 14502. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.02D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 146 146 146 146 146 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -699.215910926722 -699.294786531875 -0.078875605153 -699.406661452968 -0.111874921093 -698.649667689569 0.756993763399 -699.520534450303 -0.870866760735 -699.566935964563 -0.046401514259 -699.581547429042 -0.014611464480 -699.582178006077 -0.000630577035 -699.582250476349 -0.000072470272 -699.582256335598 -0.000005859249 -699.582283847371 -0.000027511772 -699.582282855538 0.000000991832 -699.582284032450 -0.000001176911 -699.582284043261 -0.000000010811 -699.582284049537 -0.000000006277 -699.582284051208 -0.000000001671 -699.582284051334 -0.000000000126 -699.582284051352 -0.000000000018 -699.582284051 18 6.965073807768e+02 -3.166262487571e+03 1.006507796501e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408945. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.80D-15 1.33D-09 XBig12= 1.49D+02 5.07D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.80D-15 1.33D-09 XBig12= 9.98D+01 3.41D+00. 72 vectors produced by pass 2 Test12= 6.80D-15 1.33D-09 XBig12= 1.99D-01 1.13D-01. 72 vectors produced by pass 3 Test12= 6.80D-15 1.33D-09 XBig12= 1.71D-04 1.55D-03. 51 vectors produced by pass 4 Test12= 6.80D-15 1.33D-09 XBig12= 1.82D-08 1.77D-05. 9 vectors produced by pass 5 Test12= 6.80D-15 1.33D-09 XBig12= 2.96D-12 2.28D-07. 1 vectors produced by pass 6 Test12= 6.80D-15 1.33D-09 XBig12= 5.87D-16 2.89D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 349 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 99.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 139.848 1.331 97.527 0.363 -0.222 59.738 192.087 13.358 204.578 -0.039 -1.071 92.256 (Enter /mnt/data/applications/G09/g09/l716.exe) PT736.800S 2017-04-17T03:29:51.000+02:00 -18.84871 -18.80056 -18.76175 -18.73067 -14.05623 -14.02716 -13.96980 -10.07575 -10.02832 -9.99328 -9.98225 -9.95901 -9.93045 -1.05263 -0.97671 -0.97382 -0.94271 -0.87723 -0.84634 -0.79822 -0.72928 -0.68025 -0.61742 -0.60226 -0.56239 -0.53894 -0.51652 -0.46858 -0.46337 -0.45029 -0.44354 -0.43662 -0.43443 -0.42204 -0.40900 -0.39539 -0.38310 -0.37631 -0.36450 -0.36000 -0.34084 -0.33479 -0.31199 -0.30426 -0.26885 -0.24826 -0.23701 -0.21912 -0.20393 -0.17611 -0.08336 -0.04789 -0.01960 0.00275 0.04099 0.06940 0.07081 0.08205 0.08970 0.10157 0.12304 0.13455 0.14268 0.14880 0.15938 0.16279 0.16376 0.17924 0.18521 0.18855 0.20766 0.21784 0.22318 0.23366 0.24690 0.26060 0.26307 0.27490 0.27666 0.30474 0.31831 0.33487 0.34305 0.35312 0.36776 0.37025 0.38935 0.39469 0.44147 0.44388 0.46508 0.47881 0.49109 0.50711 0.51302 0.51499 0.55885 0.57012 0.57491 0.57560 0.60379 0.60496 0.62103 0.64140 0.67102 0.69612 0.70701 0.75343 0.75608 0.77782 0.78171 0.80031 0.80327 0.82096 0.85295 0.87007 0.87798 0.88472 0.90833 0.93650 0.96184 0.99298 1.01304 1.03028 1.04657 1.05813 1.08084 1.11761 1.13195 1.16601 1.23240 1.30146 1.38323 1.41423 1.47712 1.55306 1.63513 1.64697 1.67225 22.34604 22.39397 22.41606 22.54315 22.58315 22.59968 31.45790 31.46731 31.48854 41.40790 41.49269 41.52384 41.55263 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 23 24 O O O O N N N C C C C C C H H H H H H H H H H H -0.288299 -0.289139 -0.451255 -0.208076 -0.362700 -0.379737 -0.526106 -0.451241 0.228754 -0.386024 0.207453 -0.509368 0.184854 0.262291 0.260894 0.346603 0.364435 0.284307 0.284438 0.244731 0.223853 0.270509 0.289388 0.399434 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 N N C C C C C C -0.288299 -0.289139 -0.051821 -0.208076 -0.016097 -0.015302 0.033791 0.071944 0.228754 0.182721 0.207453 -0.040785 0.184854 0.00000 -1.47349089e+00 7.23099282e-01 1.30002559e-01 1.39847752e+02 1.33088826e+00 9.75272410e+01 3.62952030e-01 -2.21757847e-01 5.97378233e+01 -2.8214 -1.2645 -0.0006 -0.0005 -0.0001 3.7086 16.6822 26.5421 44.3608 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 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|A|A|A|A|A|A 15.4250 26.3672 44.3388 47.8613 56.4334 77.1021 130.7373 155.3013 177.8427 200.0397 210.9426 267.5556 287.1946 313.4727 442.2658 489.5215 535.1355 543.2366 552.8203 565.9954 626.2383 640.7063 652.0470 683.8270 694.0372 764.5262 816.8434 890.1079 912.0552 956.7215 977.1889 987.8947 1069.3795 1078.9827 1122.0087 1129.1519 1163.1871 1198.1280 1214.2166 1219.8143 1233.4950 1301.3231 1310.6142 1320.0594 1340.2255 1349.7629 1440.9870 1459.5547 1472.2529 1474.0422 1502.1129 1601.1057 1625.6804 1662.0712 1689.0878 2972.3747 2981.0123 2995.9641 3012.3921 3035.0116 3042.5326 3437.2407 3467.1487 3535.6946 3540.6448 3553.0584 5.2964 2.5275 5.0993 4.0174 5.8372 7.9890 5.4711 2.2728 2.0948 2.1367 3.8897 2.7822 8.0649 5.7531 5.0743 1.8603 2.8977 4.1174 3.7742 3.3312 1.1407 4.2403 1.4489 1.1524 2.4428 2.3854 4.7040 1.6612 5.1222 4.3132 1.9807 2.0982 5.8242 2.0081 4.0598 1.6325 2.2420 1.0901 1.0815 1.6444 1.7868 2.0398 1.4252 1.4377 1.3761 1.6315 1.0935 1.0797 1.2147 1.9195 2.2235 9.1931 6.2222 1.0807 9.3452 1.0588 1.0614 1.0602 1.1013 1.0997 1.1009 1.0457 1.0776 1.0647 1.0784 1.0952 0.0007 0.0010 0.0059 0.0054 0.0110 0.0280 0.0551 0.0323 0.0390 0.0504 0.1020 0.1173 0.3919 0.3331 0.5848 0.2626 0.4889 0.7159 0.6796 0.6288 0.2636 1.0256 0.3630 0.3175 0.6933 0.8215 1.8493 0.7754 2.5104 2.3261 1.1144 1.2064 3.9242 1.3774 3.0113 1.2263 1.7873 0.9220 0.9395 1.4416 1.6018 2.0352 1.4423 1.4761 1.4563 1.7512 1.3378 1.3551 1.5513 2.4573 2.9560 13.8852 9.6886 1.7590 15.7087 5.5118 5.5571 5.6070 5.8880 5.9685 6.0045 7.2789 7.6320 7.8419 7.9653 8.1458 0.8363 0.4166 4.2866 3.0823 1.8793 7.9757 3.8470 8.4419 2.8471 59.2006 27.8198 41.6317 15.4369 13.7918 10.2126 46.6926 6.1020 52.1618 2.9598 7.8991 14.1036 7.4075 237.5086 100.8190 99.5243 265.9454 20.0500 4.8438 11.8423 33.9731 1.5761 0.2869 1.7947 248.6302 0.8661 1.3560 3.0066 0.1710 0.0091 12.2673 10.3171 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