Gaussian 09 GINC-KIMIK2076 CBGUSER 000189303 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 154.1051 0 1 AuxInfo=1/0/N:10,12,6,9,11,7,8,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.1/rA:23O1NN2N2C3CC3C3C3CC3CHHHHHHHHHHH/rB:;;s1s2;s2;s2;s5;s3s7;s5;s6;s3s9;s8;s6;s6;s7;s9;s10;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14824.inp" -scrdir="/scratch/" chk=000189303.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000189303 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 2 2 2 0 0 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 (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 2 2 3 3 5 5 6 6 6 7 7 8 9 9 10 10 10 11 12 12 12 4 4 5 6 8 11 7 9 10 13 14 8 15 12 11 16 17 18 19 20 21 22 23 1.1953 1.3524 1.4427 1.5019 1.3641 1.3592 1.4041 1.4092 1.5232 1.1121 1.1174 1.4096 1.0868 1.4924 1.3996 1.0891 1.0987 1.0978 1.097 1.0979 1.0989 1.104 1.0993 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 4 4 5 8 1 2 2 7 2 2 2 10 10 13 5 5 8 3 3 7 5 5 11 6 6 6 17 17 18 3 3 9 8 8 8 21 21 22 2 2 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 5 6 6 11 2 7 9 9 10 13 14 13 14 14 8 15 15 7 12 12 11 16 16 17 18 19 18 19 19 9 20 20 21 22 23 22 23 23 117.9831 122.3808 119.594 118.0661 118.0928 120.3088 120.5605 119.1303 111.1282 109.2897 108.0709 111.2732 110.2966 106.6291 118.8578 121.6483 119.4925 122.2886 117.0381 120.6733 118.3143 121.4659 120.2193 111.6651 112.1748 110.9517 107.0171 107.1957 107.578 123.3425 115.7784 120.879 111.5143 111.7849 111.3732 107.0701 107.8726 106.9782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 6 4 4 6 6 4 4 4 5 5 5 11 11 8 8 2 2 9 9 2 2 7 7 2 2 2 13 13 13 14 14 14 5 5 15 15 3 3 3 7 7 7 5 5 16 16 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 9 4 4 5 5 5 5 6 6 6 6 6 6 8 8 11 11 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 12 12 12 12 12 12 11 11 11 11 1 1 7 9 7 9 10 13 14 10 13 14 7 12 9 20 8 15 8 15 11 16 11 16 17 18 19 17 18 19 17 18 19 3 12 3 12 21 22 23 21 22 23 3 20 3 20 178.6543 1.025 166.4655 -13.2836 -15.837 164.414 102.2096 -134.6053 -18.9392 -75.3827 47.8024 163.4685 0.1151 -179.8139 -0.2508 179.887 -179.7399 -0.1709 0.0128 179.5818 179.6166 -0.1325 -0.1354 -179.8845 -60.5291 59.6008 179.9505 177.4314 -62.4386 57.911 59.3045 179.4345 -60.2159 -0.0008 179.9256 -179.5793 0.3472 -120.6411 -0.817 118.7935 59.4287 179.2528 -61.1367 0.2632 -179.8813 -179.9845 -0.129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 118 138 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4224 LenP2D= 14787. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.51D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 118 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00419 0.00757 0.00863 0.01015 0.01508 0.01922 0.01999 0.02004 0.02040 0.02119 0.02161 0.02273 0.03421 0.04352 0.05191 0.05523 0.05760 0.07250 0.07448 0.09019 0.12891 0.15302 0.15778 0.16000 0.16003 0.16014 0.16041 0.16064 0.16091 0.16163 0.20336 0.22345 0.22654 0.23878 0.24688 0.24940 0.25571 0.26896 0.30690 0.32281 0.32472 0.33087 0.33257 0.33772 0.33819 0.33898 0.33926 0.33978 0.34360 0.34776 0.35156 0.37202 0.39001 0.41092 0.42520 0.42555 0.45454 0.48605 0.50895 0.52012 0.58857 0.72913 RFO step: Lambda=-6.97073701D-07. 1 2 3 0.00142528 0.00000133 0.00000000 0.00000076 0.00000013 0.00000013 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 A38 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 2.41586 2.67173 2.69602 2.80205 2.58647 2.58842 2.67703 2.69010 2.91828 2.08412 2.08695 2.68373 2.06630 2.86392 2.65551 2.06039 2.08451 2.08612 2.08740 2.07083 2.09004 2.07975 2.09037 2.01871 2.10438 2.15984 2.04444 1.99192 2.10861 2.11183 2.06275 1.96776 1.89049 1.84749 1.95055 1.91178 1.89156 2.08929 2.12240 2.07149 2.13502 2.04194 2.10622 2.05997 2.11131 2.11190 1.92832 1.95165 1.91301 1.89200 1.88685 1.89044 2.17489 2.01641 2.09188 1.94414 1.90689 1.94334 1.89846 1.87330 1.89651 3.12038 0.00203 -3.04291 0.10160 0.07462 -3.06405 1.62028 -2.49507 -0.46950 -1.49612 0.67171 2.69729 0.00021 3.14065 0.00330 3.14136 -3.13267 0.01375 0.00608 -3.13068 3.13591 -0.00270 -0.00283 -3.14145 -1.06541 1.04362 3.14027 3.08337 -1.09079 1.00586 0.98684 3.09586 -1.09067 -0.00491 3.13788 3.13199 -0.00841 -2.12209 -0.02427 2.07063 1.01837 3.11619 -1.07210 -0.00196 -3.13988 3.13665 -0.00126 0.00052 -0.00040 0.00006 0.00000 -0.00003 -0.00002 0.00001 -0.00003 -0.00003 0.00001 0.00002 -0.00004 -0.00004 -0.00002 -0.00005 -0.00001 -0.00002 -0.00002 -0.00002 0.00000 -0.00003 -0.00002 -0.00002 0.00008 -0.00004 -0.00004 0.00001 -0.00020 -0.00001 0.00002 -0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00003 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00001 0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00037 -0.00057 0.00013 0.00057 -0.00005 0.00000 -0.00008 0.00005 -0.00012 0.00000 0.00003 0.00005 0.00001 0.00013 -0.00001 -0.00001 -0.00004 -0.00005 0.00002 0.00001 -0.00001 -0.00004 -0.00001 0.00002 -0.00003 0.00003 0.00009 -0.00033 -0.00011 -0.00001 0.00012 0.00007 -0.00028 -0.00037 0.00033 0.00009 0.00013 -0.00003 0.00005 -0.00001 -0.00006 -0.00004 0.00010 -0.00011 -0.00013 0.00024 -0.00009 0.00022 -0.00008 0.00010 -0.00006 -0.00010 0.00000 0.00006 -0.00007 -0.00006 -0.00009 -0.00009 0.00018 -0.00009 0.00016 0.00086 -0.00009 -0.00014 0.00041 0.00084 0.00139 0.00091 0.00118 0.00101 -0.00011 0.00015 -0.00002 0.00014 0.00016 -0.00004 -0.00020 0.00043 0.00037 -0.00010 -0.00016 -0.00034 -0.00025 0.00019 0.00028 0.00101 0.00122 0.00119 0.00108 0.00129 0.00125 0.00064 0.00085 0.00082 -0.00007 -0.00008 -0.00002 -0.00003 -0.00036 -0.00024 -0.00015 -0.00035 -0.00022 -0.00014 -0.00012 0.00004 -0.00021 -0.00005 0.00050 -0.00078 0.00010 0.00004 -0.00002 -0.00003 0.00000 -0.00008 -0.00012 0.00002 -0.00004 -0.00005 -0.00009 -0.00009 -0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00000 -0.00004 -0.00004 -0.00002 0.00017 0.00014 -0.00033 0.00003 0.00008 0.00001 -0.00001 0.00000 -0.00005 -0.00009 0.00013 -0.00008 0.00002 0.00008 -0.00003 -0.00006 0.00009 0.00001 -0.00001 0.00001 0.00005 -0.00003 -0.00002 0.00012 0.00007 0.00006 -0.00012 -0.00010 -0.00003 -0.00007 -0.00009 0.00016 0.00003 0.00005 -0.00002 -0.00006 0.00012 -0.00013 0.00004 0.00104 0.00260 0.00134 0.00157 0.00031 -0.00201 -0.00221 -0.00210 -0.00094 -0.00114 -0.00102 -0.00041 -0.00031 0.00022 0.00060 -0.00081 -0.00039 0.00042 0.00084 0.00064 0.00052 -0.00059 -0.00071 0.00055 0.00052 0.00057 0.00076 0.00073 0.00078 0.00069 0.00067 0.00071 0.00009 -0.00001 -0.00031 -0.00041 -0.00057 -0.00059 -0.00072 -0.00047 -0.00049 -0.00063 0.00029 -0.00011 0.00040 0.00001 0.00088 -0.00135 0.00023 0.00060 -0.00007 -0.00004 -0.00008 -0.00003 -0.00024 0.00002 -0.00001 0.00000 -0.00008 0.00005 -0.00004 -0.00002 -0.00003 -0.00007 0.00000 0.00001 -0.00005 -0.00008 -0.00003 0.00019 0.00011 -0.00031 0.00012 -0.00025 -0.00010 -0.00002 0.00012 0.00002 -0.00036 -0.00025 0.00025 0.00011 0.00021 -0.00007 -0.00001 0.00008 -0.00006 -0.00006 0.00011 -0.00006 -0.00015 0.00021 0.00003 0.00029 -0.00002 -0.00003 -0.00016 -0.00013 -0.00006 -0.00003 0.00009 -0.00003 -0.00003 -0.00011 0.00012 0.00003 0.00003 0.00090 0.00095 0.00247 0.00175 0.00242 0.00170 -0.00110 -0.00103 -0.00109 -0.00105 -0.00098 -0.00104 -0.00027 -0.00016 0.00018 0.00040 -0.00038 -0.00002 0.00032 0.00068 0.00030 0.00027 -0.00040 -0.00043 0.00156 0.00174 0.00175 0.00184 0.00202 0.00203 0.00134 0.00152 0.00153 0.00002 -0.00009 -0.00033 -0.00044 -0.00093 -0.00082 -0.00087 -0.00082 -0.00071 -0.00076 0.00016 -0.00007 0.00019 -0.00004 2.41674 2.67038 2.69624 2.80265 2.58640 2.58838 2.67695 2.69006 2.91804 2.08413 2.08694 2.68373 2.06622 2.86396 2.65547 2.06038 2.08447 2.08605 2.08741 2.07084 2.09000 2.07967 2.09034 2.01891 2.10449 2.15954 2.04456 1.99167 2.10851 2.11181 2.06287 1.96779 1.89013 1.84724 1.95080 1.91189 1.89177 2.08922 2.12239 2.07157 2.13497 2.04188 2.10633 2.05991 2.11116 2.11211 1.92836 1.95193 1.91299 1.89197 1.88669 1.89031 2.17482 2.01638 2.09198 1.94411 1.90685 1.94324 1.89857 1.87333 1.89654 3.12128 0.00298 -3.04044 0.10335 0.07704 -3.06235 1.61918 -2.49611 -0.47058 -1.49717 0.67073 2.69625 -0.00006 3.14050 0.00347 -3.14143 -3.13305 0.01374 0.00640 -3.13000 3.13621 -0.00243 -0.00324 3.14131 -1.06385 1.04536 -3.14116 3.08520 -1.08878 1.00789 0.98817 3.09738 -1.08914 -0.00489 3.13778 3.13166 -0.00885 -2.12302 -0.02509 2.06976 1.01755 3.11548 -1.07286 -0.00180 -3.13995 3.13684 -0.00131 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000521 0.000068 0.005269 0.001425 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.026117e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 2 2 3 3 5 5 6 6 6 7 7 8 9 9 10 10 10 11 12 12 12 4 4 5 6 8 11 7 9 10 13 14 8 15 12 11 16 17 18 19 20 21 22 23 1.2784 1.4138 1.4267 1.4828 1.3687 1.3697 1.4166 1.4235 1.5443 1.1029 1.1044 1.4202 1.0934 1.5155 1.4052 1.0903 1.1031 1.1039 1.1046 1.0958 1.106 1.1006 1.1062 -DE/DX = 0.0005|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 A38 4 4 5 8 1 2 2 7 2 2 2 10 10 13 5 5 8 3 3 7 5 5 11 6 6 6 17 17 18 3 3 9 8 8 8 21 21 22 2 2 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 5 6 6 11 2 7 9 9 10 13 14 13 14 14 8 15 15 7 12 12 11 16 16 17 18 19 18 19 19 9 20 20 21 22 23 22 23 23 115.6638 120.5718 123.7499 117.1378 114.1289 120.8142 120.9989 118.1867 112.7446 108.3172 105.8534 111.7586 109.5367 108.3786 119.7074 121.6044 118.6876 122.3279 116.9944 120.6776 118.0274 120.9693 121.0031 110.4848 111.8211 109.6076 108.4037 108.1084 108.3143 124.6118 115.5319 119.856 111.391 109.2565 111.3454 108.7736 107.3321 108.662 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 6 4 4 6 6 4 4 4 5 5 5 11 11 8 8 2 2 9 9 2 2 7 7 2 2 2 13 13 13 14 14 14 5 5 15 15 3 3 3 7 7 7 5 5 16 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 9 9 9 4 4 5 5 5 5 6 6 6 6 6 6 8 8 11 11 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 12 12 12 12 12 12 11 11 11 1 1 7 9 7 9 10 13 14 10 13 14 7 12 9 20 8 15 8 15 11 16 11 16 17 18 19 17 18 19 17 18 19 3 12 3 12 21 22 23 21 22 23 3 20 3 178.7847 0.1162 -174.3459 5.8215 4.2753 -175.5573 92.8353 -142.9572 -26.9001 -85.7212 38.4862 154.5434 0.0121 179.9461 0.1889 -180.0134 -179.4889 0.7881 0.3484 -179.3747 179.6745 -0.1547 -0.1624 180.0083 -61.0435 59.7948 -180.0759 176.6639 -62.4979 57.6314 56.5415 177.3797 -62.4909 -0.2814 179.7871 179.4498 -0.4818 -121.587 -1.3906 118.6381 58.3482 178.5445 -61.4267 -0.1122 -179.9017 179.717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.1051 AuxInfo=1/0/N:10,12,6,9,11,7,8,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.1/rA:23O1NN2N2C3CC3C3C3CC3CHHHHHHHHHHH/rB:;;s1s2;s2;s2;s5;s3s7;s5;s6;s3s9;s8;s6;s6;s7;s9;s10;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.186363 0.000000 6.206437 4.259763 0.000000 1.195300 1.352403 5.038544 0.000000 3.484376 1.442727 2.817045 2.396133 0.000000 2.728057 1.501862 5.168608 2.502018 2.545030 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2.472409 2.443188 3.719311 1.416623 2.977578 0.000000 5.976802 3.764980 1.368702 4.854646 2.453107 4.396923 1.420170 0.000000 4.052666 2.480682 2.457126 2.775554 1.423538 3.861431 2.436876 2.792912 0.000000 3.421790 2.520730 5.813438 3.393477 3.381478 1.544288 3.530367 4.867026 4.662328 0.000000 5.456106 3.743342 1.369731 4.179423 2.425099 4.990106 2.753000 2.336616 1.405236 5.686254 0.000000 7.278630 5.023835 2.460327 6.235194 3.847593 5.342589 2.551454 1.515520 4.308137 5.621452 3.713668 0.000000 3.641075 2.107804 5.054343 3.332759 2.726517 1.102867 2.705525 4.052291 4.090111 2.205411 5.023631 4.801941 0.000000 2.251228 2.076763 6.157465 2.563531 3.384204 1.104368 3.987769 5.392888 4.519018 2.178326 5.758554 6.375142 1.789968 0.000000 4.919552 2.736344 3.412138 4.128309 2.196802 2.650677 1.093441 2.168723 3.444548 3.010507 3.845158 2.740010 2.156391 3.702377 0.000000 3.666124 2.734568 3.433008 2.441189 2.193763 4.213898 3.436566 3.882564 1.090313 5.060136 2.177577 5.397376 4.627040 4.655267 4.368430 0.000000 3.040905 2.799554 6.322167 3.227673 3.803267 2.189493 4.237825 5.540773 4.887153 1.103073 6.009309 6.423582 3.114770 2.500682 3.915313 5.086165 0.000000 4.171186 2.810776 5.219616 3.850921 3.206371 2.207000 3.038841 4.218830 4.461372 1.103927 5.273413 4.843789 2.591504 3.108897 2.494077 5.029597 1.790060 0.000000 4.158564 3.462654 6.683064 4.328268 4.338911 2.179416 4.305609 5.617576 5.678651 1.104606 6.666054 6.173398 2.527992 2.526555 3.571797 6.101828 1.787277 1.790294 0.000000 6.106961 4.643279 2.090675 4.838196 3.425419 5.974175 3.848359 3.309548 2.169964 6.681301 1.095836 4.550690 6.059315 6.671780 4.939884 2.512420 6.913614 6.287028 7.690599 0.000000 7.453778 5.238408 3.211866 6.492657 4.206075 5.382381 2.867112 2.177785 4.830642 5.354098 4.377325 1.106004 4.908298 6.462555 2.781652 5.904881 6.144656 4.445143 5.828225 5.246520 0.000000 8.115704 5.887048 2.506405 7.000147 4.599696 6.349916 3.447394 2.146665 4.770331 6.645854 3.873929 1.100556 5.843141 7.372880 3.798912 5.828328 7.391951 5.840898 7.241378 4.495473 1.793862 0.000000 7.502632 5.254390 3.194054 6.537622 4.217071 5.377089 2.886811 2.177346 4.828806 5.792534 4.364466 1.106177 4.639977 6.339989 2.823143 5.901629 6.709819 5.133850 6.202735 5.227008 1.782083 1.792751 0.000000 1.6875822 0.5908214 0.4539642 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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= 4465 NPrTT= 22863 LenC2= 4212 LenP2D= 14696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.52D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -549.884201992028 -549.786098387347 0.098103604681 -549.986294159763 -0.200195772415 -549.955383208967 0.030910950795 -550.109683530945 -0.154300321977 -550.133857848169 -0.024174317224 -550.134824409044 -0.000966560875 -550.135062808584 -0.000238399540 -550.135085762269 -0.000022953685 -550.135086777960 -0.000001015691 -550.135156587883 -0.000069809923 -550.135156445987 0.000000141896 -550.135156693436 -0.000000247449 -550.135156742939 -0.000000049502 -550.135156774112 -0.000000031174 -550.135156774912 -0.000000000799 -550.135156774927 -0.000000000015 -550.135156774929 -0.000000000002 -550.135156775 18 5.481003969361e+02 -2.643151610645e+03 8.642838307290e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.83959660e-01 -1.41874054e+00 1.26476907e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.116613955 -0.028326285 0.002355202 0.026860696 -0.044047434 0.005019154 0.009656321 0.000784325 -0.000009917 0.097465706 0.063483335 -0.004987703 -0.019221797 0.001728242 0.001218804 -0.007519894 0.001116532 0.011512217 0.000628250 -0.001249389 -0.000072531 0.001541675 0.006375376 -0.002209344 -0.003177511 0.010440043 -0.002926980 0.000274556 -0.003182529 -0.008457608 0.001548502 0.002290284 -0.000392563 0.013528230 -0.006137701 0.002404215 -0.003381779 0.004125050 -0.003244843 0.007866962 0.004394846 -0.002936892 0.000774541 -0.003510748 0.000826475 -0.002322459 -0.000223403 0.000057687 -0.002888283 0.002603044 -0.001069838 0.004611636 -0.000048047 -0.000270447 -0.001685182 -0.004833788 0.001748558 -0.001351816 -0.001072258 0.000158451 -0.001559167 -0.004862127 -0.001604272 -0.003450372 0.003052270 -0.001050263 -0.001584860 -0.002899639 0.003932438 0.116613955 0.021567194 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -550.149683534129 -550.149724179752 -0.000040645624 -550.149723446588 0.000000733165 -550.149724515335 -0.000001068748 -550.149775391118 -0.000050875783 -550.149774511659 0.000000879460 -550.149775523614 -0.000001011955 -550.149775517615 0.000000005999 -550.149775529276 -0.000000011661 -550.149775529639 -0.000000000363 -550.149775529653 -0.000000000014 -550.149775529661 -0.000000000008 -550.149775530 12 5.475918890953e+02 -2.627777490168e+03 8.569691036455e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 402653184 MDV= 351025612 LenX= 351025612 LenY= 351005007 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 -18.798508 -14.124815 -14.089113 -14.000104 -9.982744 -9.958613 -9.957802 -9.943116 -9.928016 -9.921500 -9.910273 -9.897113 -1.059921 -0.905210 -0.869241 -0.746587 -0.729115 -0.716085 -0.652724 -0.628945 -0.606817 -0.570470 -0.517772 -0.491568 -0.473918 -0.440789 -0.437395 -0.431011 -0.418212 -0.394821 -0.390999 -0.384694 -0.372618 -0.357759 -0.348134 -0.346115 -0.339175 -0.329567 -0.326049 -0.299863 -0.242492 -0.227178 -0.211771 -0.200875 -0.119730 -0.059593 -0.046999 0.057452 0.068983 0.085463 0.089023 0.094262 0.098348 0.103090 0.125787 0.136777 0.139679 0.146755 0.156544 0.167385 0.173087 0.178879 0.185633 0.187671 0.203250 0.221783 0.233659 0.245377 0.247248 0.249344 0.257376 0.264502 0.266841 0.286541 0.291072 0.319946 0.332273 0.344220 0.345175 0.350919 0.356704 0.374327 0.382457 0.388894 0.400837 0.417534 0.422395 0.435406 0.455093 0.457918 0.510633 0.516901 0.524163 0.532646 0.560672 0.587855 0.610592 0.622065 0.642609 0.664725 0.675114 0.692670 0.716783 0.732726 0.757104 0.840582 0.855559 0.894100 0.911815 0.932460 0.956334 0.970600 1.000087 1.019070 1.049714 1.056985 1.061987 1.070912 1.093523 1.112404 1.139480 1.162120 1.195046 1.258060 1.275672 1.297476 1.350879 1.452935 1.505278 1.648690 22.300538 22.496730 22.518017 22.546987 22.603762 22.625713 22.668976 22.719417 31.311860 31.482576 31.528771 41.483656 29.116771 22.048871 22.044128 22.046153 15.956679 15.958229 15.956309 15.955278 15.953227 15.953664 15.957181 15.955480 2.473672 2.105297 1.860237 1.748398 1.669290 1.638465 1.631159 1.775713 1.600804 1.535672 1.740673 1.299524 1.805266 1.576487 1.409294 1.409102 1.357932 1.311169 1.004082 1.309532 1.509218 1.299333 1.105275 1.264193 1.644189 1.283208 1.530426 1.540939 1.216185 1.806440 2.040162 2.392639 2.368278 1.447444 1.894209 1.702576 1.716831 1.296594 1.966731 1.546572 1.318673 1.489117 1.716163 1.065616 1.120800 1.137333 1.313136 1.282333 1.424017 1.553694 1.259265 1.392995 1.966366 1.202723 1.355022 1.519587 1.424347 1.270741 1.802721 1.489847 1.321503 1.279341 1.706712 1.906692 1.825770 2.021459 1.656289 1.662615 1.655149 1.745129 2.271545 2.277260 2.075791 2.614946 2.515124 1.688719 1.711876 2.106272 1.953668 2.310614 2.204855 2.206120 2.953262 2.786980 2.967673 1.744611 2.082735 2.342491 2.122446 2.441038 2.362555 2.224923 2.561807 2.688736 2.783726 2.963828 2.887640 2.826752 2.613340 2.820549 2.879221 2.854661 2.889315 2.550663 2.596055 2.597524 2.662997 2.735188 2.679180 3.177887 2.740993 2.654156 3.133821 2.761932 3.338133 3.571922 3.996915 4.931148 57.409398 57.408997 57.410284 57.405256 57.380590 57.389387 57.395949 57.386198 80.077435 80.069742 80.070110 105.845779 5.475918890953D+02 PT1253.500S 2017-10-24T15:05:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O N N N C C C C C C C C H H H H H H H H H H H -0.217082 -0.173031 -0.032109 0.036607 0.485078 -0.406515 -0.412947 0.158708 -0.297963 -0.664978 -0.366256 -0.786170 0.219310 0.260349 0.240277 0.276632 0.241288 0.241625 0.230259 0.244845 0.228577 0.261797 0.231702 0.00000 -9.95861 -9.95780 -9.94312 -9.92802 -9.92150 -9.91027 -9.89711 -1.05992 -0.90521 -0.86924 -0.74659 -0.72912 -0.71609 -0.65272 -0.62894 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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 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 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 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13272 0.85890 0.98905 0.92931 0.94700 1.33638 1.01578 0.21219 0.45125 0.38138 1.15940 0.83071 0.84253 0.75030 0.95940 0.95191 1.10254 0.10017 0.08914 0.38766 1.15980 0.83028 0.89253 0.75468 1.14842 0.92975 0.83559 0.28512 -0.07253 0.27684 1.16052 0.82955 0.96284 0.86909 0.87462 1.01627 0.78683 0.00212 0.20873 0.23148 1.17441 0.81412 0.77164 0.27026 0.81785 0.95332 0.79878 -0.09929 -0.16113 0.18991 1.17428 0.81430 0.73349 0.64450 0.96181 0.76997 0.91443 0.18713 0.07221 0.12803 1.17430 0.81402 0.74534 0.55174 0.91128 0.92617 0.80506 0.02789 0.19220 0.26122 1.17447 0.81401 0.76973 0.37212 0.91519 0.87574 0.74539 0.04010 -0.06031 0.20072 1.17432 0.81409 0.74981 0.54952 0.93787 0.91374 0.78451 0.05026 0.08312 0.23320 1.17423 0.81440 0.72635 0.68326 0.93394 0.89923 0.87844 0.22164 0.17833 0.14508 1.17444 0.81411 0.76859 0.50691 0.90165 0.92927 0.74768 0.14945 0.14618 0.22320 1.17419 0.81430 0.72564 0.71936 0.90838 0.90679 0.91985 0.20674 0.19383 0.20318 0.51351 0.25942 0.50504 0.23129 0.51505 0.24307 0.50889 0.21253 0.50797 0.24636 0.51073 0.25757 0.50813 0.26493 0.51598 0.24015 0.50714 0.26539 0.50630 0.23377 0.50692 0.26412 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 O N N N C C C C C C C C H H H H H H H H H H H -0.253955 -0.173759 -0.040482 0.057950 0.470122 -0.400149 -0.409214 0.152846 -0.290436 -0.654905 -0.361474 -0.772255 0.227066 0.263670 0.241880 0.278581 0.245668 0.231692 0.226937 0.243865 0.227471 0.259922 0.228961 0.00000 1.65877405e-01 -1.40052117e+00 2.74105399e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4216 -3.5598 0.6967 3.6517 -87.0482 -63.8792 -71.9423 2.8833 -2.1096 -0.5623 -12.7583 10.4107 2.3476 2.8833 -2.1096 -0.5623 7.8734 19.5606 23.1611 0.3279 -33.7075 18.2070 -7.8274 1.3249 6.6841 -6.1736 -2406.5175 -794.8665 -181.9993 -47.9008 -169.7492 -13.8089 -6.7479 -131.9543 -1.4413 -491.7735 -386.8180 -175.9990 4.5455 -52.6470 -20.4048 0 -550.1497755 4.684E-9 1.253E-4 -9.4855081,7.7401291,1.745379,2.1436818,-1.5684213,-0.4180703 C01[X(C8H11N3O1)] 0.1658774 -1.4005212 0.2741054 @ -0.000489889 -0.000207338 0.000020840 -0.000310649 0.000295807 -0.000105241 -0.000029542 -0.000011712 0.000014649 0.000747560 -0.000089228 0.000068973 0.000033832 0.000029375 0.000063006 -0.000013861 0.000008908 -0.000040439 0.000041408 -0.000029979 0.000002123 -0.000023372 -0.000019406 -0.000013692 0.000049532 -0.000047824 -0.000007754 0.000027190 0.000017160 0.000036961 -0.000059715 0.000017468 0.000012790 -0.000008621 0.000005248 -0.000013063 0.000004452 -0.000016371 -0.000001085 -0.000017250 -0.000023843 0.000004369 0.000011701 0.000041715 -0.000023865 0.000004296 -0.000008202 -0.000001093 0.000019907 -0.000019874 -0.000004530 -0.000018888 -0.000000801 0.000001850 0.000007801 0.000011795 -0.000022280 0.000011601 0.000001050 0.000001635 0.000007516 0.000031772 0.000012066 -0.000008864 -0.000014272 0.000004583 0.000013854 0.000028551 -0.000010804 154.1051 AuxInfo=1/0/N:10,12,6,9,11,7,8,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.1/rA:23O1NN2N2C3CC3C3C3CC3CHHHHHHHHHHH/rB:;;s1s2;s2;s2;s5;s3s7;s5;s6;s3s9;s8;s6;s6;s7;s9;s10;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2068 CBGUSER 000189303 EM64L-G09RevD.01 24-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H11N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.1051 0 1 AuxInfo=1/0/N:10,12,6,9,11,7,8,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.1/rA:23O1NN2N2C3CC3C3C3CC3CHHHHHHHHHHH/rB:;;s1s2;s2;s2;s5;s3s7;s5;s6;s3s9;s8;s6;s6;s7;s9;s10;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22117.inp" -scrdir="/scratch/" chk=000189303-Freq.chk nprocshared=4 mem=3GB #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 000189303 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 14 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 0 2 2 2 0 0 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 (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| 0.000767 0.000135 0.037077 0.011759 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.213451e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 673.0667361968 142 332 142 44 44 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 23 23 23 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 0 154.1051 AuxInfo=1/0/N:10,12,6,9,11,7,8,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.1/rA:23O1NN2N2C3CC3C3C3CC3CHHHHHHHHHHH/rB:;;s1s2;s2;s2;s5;s3s7;s5;s6;s3s9;s8;s6;s6;s7;s9;s10;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.260748 0.000000 6.299224 4.281738 0.000000 1.278418 1.413821 5.062336 0.000000 3.541087 1.426672 2.855102 2.404458 0.000000 2.692842 1.482781 5.247586 2.515959 2.566043 0.000000 4.728318 2.472410 2.443187 3.719311 1.416623 2.977578 0.000000 5.976802 3.764981 1.368701 4.854647 2.453106 4.396924 1.420171 0.000000 4.052666 2.480682 2.457126 2.775555 1.423537 3.861431 2.436875 2.792912 0.000000 3.421790 2.520730 5.813437 3.393477 3.381477 1.544288 3.530368 4.867027 4.662328 0.000000 5.456106 3.743342 1.369731 4.179423 2.425098 4.990106 2.753000 2.336616 1.405235 5.686253 0.000000 7.278631 5.023836 2.460327 6.235195 3.847593 5.342589 2.551455 1.515520 4.308137 5.621453 3.713669 0.000000 3.641075 2.107804 5.054342 3.332760 2.726517 1.102868 2.705525 4.052292 4.090111 2.205412 5.023631 4.801941 0.000000 2.251228 2.076762 6.157465 2.563531 3.384205 1.104368 3.987769 5.392889 4.519018 2.178326 5.758554 6.375143 1.789968 0.000000 4.919552 2.736344 3.412137 4.128309 2.196802 2.650677 1.093440 2.168722 3.444547 3.010507 3.845157 2.740010 2.156391 3.702377 0.000000 3.666124 2.734568 3.433008 2.441190 2.193764 4.213898 3.436566 3.882564 1.090314 5.060136 2.177576 5.397377 4.627040 4.655267 4.368430 0.000000 3.040904 2.799553 6.322166 3.227672 3.803267 2.189493 4.237825 5.540773 4.887153 1.103073 6.009308 6.423583 3.114770 2.500682 3.915314 5.086165 0.000000 4.171186 2.810776 5.219616 3.850921 3.206371 2.207000 3.038842 4.218831 4.461372 1.103926 5.273413 4.843790 2.591504 3.108897 2.494077 5.029597 1.790059 0.000000 4.158564 3.462654 6.683064 4.328268 4.338911 2.179416 4.305609 5.617577 5.678651 1.104606 6.666055 6.173399 2.527993 2.526556 3.571798 6.101829 1.787278 1.790294 0.000000 6.106961 4.643280 2.090675 4.838196 3.425419 5.974175 3.848359 3.309547 2.169964 6.681301 1.095836 4.550691 6.059316 6.671780 4.939883 2.512420 6.913613 6.287029 7.690599 0.000000 7.453778 5.238407 3.211866 6.492656 4.206074 5.382381 2.867112 2.177784 4.830641 5.354098 4.377324 1.106004 4.908298 6.462555 2.781652 5.904881 6.144655 4.445143 5.828225 5.246519 0.000000 8.115704 5.887048 2.506405 7.000148 4.599696 6.349916 3.447395 2.146665 4.770331 6.645855 3.873929 1.100556 5.843141 7.372880 3.798913 5.828328 7.391951 5.840899 7.241379 4.495473 1.793862 0.000000 7.502633 5.254390 3.194054 6.537623 4.217071 5.377089 2.886811 2.177347 4.828806 5.792534 4.364467 1.106177 4.639977 6.339990 2.823143 5.901630 6.709819 5.133850 6.202736 5.227009 1.782083 1.792752 0.000000 C8H11N3O 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 0 154.1051 AuxInfo=1/0/N:10,12,6,9,11,7,8,5,3,4,2,1/CRV:4.3,5.3,6.3,7.3,8.3,9.2,10.2,12.1/rA:23O1NN2N2C3CC3C3C3CC3CHHHHHHHHHHH/rB:;;s1s2;s2;s2;s5;s3s7;s5;s6;s3s9;s8;s6;s6;s7;s9;s10;s10;s10;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.6875823 0.5908214 0.4539642 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= 4465 NPrTT= 22863 LenC2= 4212 LenP2D= 14696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 1.52D-03 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 140 140 140 140 140 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -549.881566080781 -549.865595673795 0.015970406986 -548.949834105126 0.915761568669 -549.972586292179 -1.022752187053 -550.106425304373 -0.133839012194 -550.116029268151 -0.009603963778 -550.145729802256 -0.029700534105 -550.149326016720 -0.003596214464 -550.149678552524 -0.000352535804 -550.149721689173 -0.000043136649 -550.149723562603 -0.000001873430 -550.149774378267 -0.000050815663 -550.149773093794 0.000001284473 -550.149774659763 -0.000001565969 -550.149774634979 0.000000024784 -550.149774698187 -0.000000063208 -550.149774707116 -0.000000008929 -550.149774707377 -0.000000000261 -550.149774707391 -0.000000000014 -550.149774707405 -0.000000000015 -550.149774707 20 5.475918304305e+02 -2.627777333128e+03 8.569689917933e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 402653184 MDV= 351025376 LenX= 351025376 LenY= 351004771 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 402652808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015687. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.99D-15 1.39D-09 XBig12= 5.34D+02 1.76D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.99D-15 1.39D-09 XBig12= 3.74D+02 4.45D+00. 69 vectors produced by pass 2 Test12= 5.99D-15 1.39D-09 XBig12= 1.40D+00 1.17D-01. 69 vectors produced by pass 3 Test12= 5.99D-15 1.39D-09 XBig12= 4.99D-04 2.80D-03. 44 vectors produced by pass 4 Test12= 5.99D-15 1.39D-09 XBig12= 5.29D-08 3.22D-05. 5 vectors produced by pass 5 Test12= 5.99D-15 1.39D-09 XBig12= 5.60D-12 3.36D-07. 1 vectors produced by pass 6 Test12= 5.99D-15 1.39D-09 XBig12= 7.14D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 326 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 115.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 165.628 7.473 120.217 2.267 -5.516 61.404 367.448 40.841 235.830 6.337 -18.404 96.369 (Enter /mnt/data/applications/G09/g09/l716.exe) PT776.800S 2017-10-24T15:08:34.000+02:00 -18.79851 -14.12482 -14.08911 -14.00011 -9.98275 -9.95861 -9.95781 -9.94312 -9.92802 -9.92150 -9.91027 -9.89712 -1.05992 -0.90521 -0.86924 -0.74659 -0.72912 -0.71609 -0.65273 -0.62895 -0.60682 -0.57047 -0.51777 -0.49157 -0.47392 -0.44079 -0.43739 -0.43101 -0.41821 -0.39482 -0.39100 -0.38470 -0.37262 -0.35776 -0.34813 -0.34612 -0.33918 -0.32957 -0.32605 -0.29987 -0.24250 -0.22718 -0.21177 -0.20088 -0.11973 -0.05960 -0.04700 0.05745 0.06898 0.08546 0.08902 0.09426 0.09835 0.10309 0.12579 0.13678 0.13967 0.14676 0.15654 0.16738 0.17309 0.17888 0.18562 0.18767 0.20325 0.22177 0.23365 0.24537 0.24724 0.24935 0.25737 0.26448 0.26684 0.28657 0.29106 0.31995 0.33225 0.34421 0.34514 0.35090 0.35671 0.37430 0.38247 0.38892 0.40082 0.41751 0.42240 0.43538 0.45506 0.45792 0.51060 0.51691 0.52415 0.53265 0.56067 0.58785 0.61059 0.62204 0.64261 0.66473 0.67508 0.69266 0.71678 0.73272 0.75710 0.84058 0.85555 0.89410 0.91182 0.93246 0.95633 0.97059 1.00009 1.01906 1.04964 1.05698 1.06199 1.07092 1.09352 1.11241 1.13947 1.16214 1.19502 1.25804 1.27568 1.29744 1.35088 1.45293 1.50526 1.64869 22.30053 22.49673 22.51801 22.54698 22.60377 22.62571 22.66897 22.71941 31.31186 31.48258 31.52877 41.48365 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 O N N N C C C C C C C C H H H H H H H H H H H -0.253954 -0.173751 -0.040488 0.057945 0.470022 -0.400109 -0.409231 0.152886 -0.290499 -0.654846 -0.361433 -0.772275 0.227068 0.263647 0.241913 0.278606 0.245644 0.231691 0.226916 0.243866 0.227485 0.259931 0.228967 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N N C C C C C C C C -0.253954 -0.173751 -0.040488 0.057945 0.470022 0.090606 -0.167319 0.152886 -0.011893 0.049405 -0.117568 -0.055893 0.00000 1.16787957e-01 1.41582471e+00 -2.13900210e-01 1.65628056e+02 7.47256796e+00 1.20216953e+02 2.26659456e+00 -5.51611962e+00 6.14038183e+01 -33.6328 -12.3017 -4.9712 -0.0008 -0.0006 -0.0006 3.3243 33.1719 82.2978 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 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 -33.4817 32.9912 82.2706 103.9513 161.9753 196.4239 209.7889 238.5343 273.7507 296.3467 373.0147 395.0551 427.8585 446.4682 515.5198 546.3616 598.2987 670.7508 728.7268 733.4698 782.3791 826.8857 850.6193 876.1837 929.0739 958.4019 969.7617 976.0622 999.3292 1048.7773 1058.3923 1086.9129 1102.8700 1155.8483 1214.1192 1278.5234 1294.7156 1307.0064 1332.0671 1360.5737 1365.7769 1388.6728 1394.1840 1411.8283 1452.8036 1466.0794 1470.0220 1470.4033 1471.6241 1485.8481 1554.5393 1583.3744 2983.9765 2995.4931 3023.5571 3061.9584 3077.7884 3094.0241 3107.5611 3120.1443 3138.6657 3161.5400 3205.2629 1.0226 4.3144 2.7583 5.6089 3.1616 3.3116 1.1592 4.0957 9.1510 4.1468 3.0116 4.8274 3.1593 3.1278 4.1171 5.0461 4.2893 4.9470 2.5293 3.0102 2.3149 2.7977 1.4157 1.3617 2.5930 3.9410 3.1745 1.3942 1.6844 1.5867 3.8524 1.8981 1.5518 1.7733 1.9269 2.1607 1.4399 2.4933 2.0450 2.1287 2.8818 1.2376 1.3398 2.9605 1.4194 1.1604 1.0742 1.0686 1.4497 1.0527 7.1077 5.7960 1.0383 1.0356 1.0593 1.0974 1.1020 1.0997 1.1022 1.0980 1.0911 1.0917 1.0949 0.0007 0.0028 0.0110 0.0357 0.0489 0.0753 0.0301 0.1373 0.4040 0.2146 0.2469 0.4439 0.3408 0.3673 0.6447 0.8875 0.9046 1.3113 0.7914 0.9541 0.8349 1.1271 0.6035 0.6159 1.3187 2.1328 1.7589 0.7826 0.9911 1.0282 2.5426 1.3212 1.1121 1.3958 1.6735 2.0809 1.4221 2.5094 2.1380 2.3217 3.1672 1.4062 1.5344 3.4768 1.7650 1.4695 1.3676 1.3613 1.8498 1.3694 10.1200 8.5614 5.4473 5.4748 5.7058 6.0618 6.1507 6.2027 6.2713 6.2979 6.3327 6.4288 6.6275 0.3978 1.7490 0.0497 1.2543 3.3964 4.7362 0.5744 0.2830 1.3735 6.8408 1.6327 2.5475 8.1024 2.7830 1.8438 3.1289 1.8192 5.1662 0.7872 1.5414 100.1528 1.6147 47.3919 5.1905 143.4692 40.9143 16.3724 1.8429 13.0151 8.5178 55.3736 19.5038 2.9970 16.7258 1.7555 3.7253 7.5110 21.4408 9.6694 71.7668 140.3927 13.7332 10.9503 33.8339 14.9182 37.7499 13.3764 3.8755 53.8894 11.3153 43.7701 158.4651 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