Gaussian 09 GINC-KIMIK2031 CBGUSER 000192771 EM64L-G09RevD.01 18-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 174.08989999999994 0 1 AuxInfo=1/0/N:10,12,8,7,9,11,13,6,5,2,3,4,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3/rA:24OOOONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1;s6;s5s6;s2s7;s7;s3s10;s9;s4s11s12;s6;s8;s8;s10;s12;s1;s5;s5;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27847.inp" -scrdir="/scratch/" chk=000192771.chk nprocshared=4 mem=7GB #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 000192771 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 12 12 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 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 0 0 0 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 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 R24 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 6 19 9 22 11 23 13 24 8 20 21 7 8 14 9 10 15 16 12 11 17 13 13 18 1.4408 0.9883 1.3775 0.99 1.3851 0.9881 1.3642 1.0035 1.4904 1.0155 1.0164 1.5089 1.5476 1.1165 1.4075 1.4025 1.1123 1.1127 1.4038 1.391 1.0951 1.4206 1.3952 1.0858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 9 11 13 8 8 20 1 1 1 7 7 8 6 6 9 5 5 5 6 6 15 2 2 7 7 7 11 3 3 10 9 9 13 4 4 11 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 22 23 24 20 21 21 7 8 14 8 14 14 9 10 10 6 15 16 15 16 16 7 12 12 11 17 17 10 13 13 13 18 18 11 12 12 109.2415 111.784 110.9389 110.7792 110.3624 110.5542 107.0708 106.4346 110.2914 106.9776 111.1063 110.4783 111.355 120.647 120.8994 118.4441 108.0851 109.1605 114.1754 109.1578 109.2287 106.9512 115.8221 121.2645 122.9109 119.6797 118.7264 121.5914 124.8152 114.0933 121.0904 117.7692 122.389 119.8417 122.19 117.7045 120.1054 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 19 19 19 22 22 23 23 24 24 20 20 20 21 21 21 1 1 8 8 14 14 1 1 1 7 7 7 14 14 14 6 6 10 10 6 6 9 9 2 2 7 7 7 7 17 17 3 3 10 10 9 9 18 18 1 1 1 2 2 3 3 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 6 6 6 9 9 11 11 13 13 8 8 8 8 8 8 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 13 7 8 14 7 12 10 13 11 12 6 15 16 6 15 16 9 10 9 10 9 10 5 15 16 5 15 16 5 15 16 2 12 2 12 11 17 11 17 13 18 13 18 3 13 3 13 4 12 4 12 4 11 4 11 -161.3628 -40.7427 80.51 176.5033 -4.0573 -6.1198 174.2481 -0.5876 179.5314 -164.7889 -46.1726 73.4514 76.9444 -164.4392 -44.8152 -169.8342 9.0261 70.0715 -111.0682 -54.0406 124.8197 63.3455 -55.2725 -171.8921 -178.8764 62.5055 -54.114 -55.2637 -173.8818 69.4986 -1.7211 178.8497 179.3911 -0.0381 -178.7562 0.684 0.1287 179.5689 -179.5069 0.6409 -0.1081 -179.9602 -179.6823 -0.0744 0.8941 -179.498 -0.3067 179.5715 -179.954 -0.0758 -179.9538 0.1626 -0.0978 -179.9814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 144 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= 4697 LenP2D= 16241. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.00D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00215 0.00560 0.00662 0.01476 0.01683 0.01942 0.01958 0.02005 0.02026 0.02028 0.02048 0.02098 0.02122 0.02135 0.02165 0.02244 0.02743 0.04858 0.05089 0.05795 0.06157 0.08007 0.08602 0.12398 0.14607 0.15841 0.15971 0.15999 0.16017 0.16124 0.16331 0.16632 0.19679 0.20958 0.22180 0.23859 0.24852 0.24933 0.24998 0.25292 0.25701 0.26007 0.31356 0.32000 0.32258 0.32405 0.33156 0.34321 0.35149 0.38257 0.40511 0.41883 0.42990 0.43420 0.44290 0.44947 0.45060 0.46086 0.46202 0.47107 0.47861 0.48800 0.49586 0.49908 0.50167 0.51761 RFO step: Lambda=-2.09556545D-07. 1 2 0.00102076 0.00000087 0.00000082 0.00000042 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 2.76032 1.91348 2.67943 1.86801 2.68358 1.86394 2.64441 1.87792 2.81265 1.93477 1.93899 2.86725 2.95553 2.10285 2.67777 2.67222 2.08741 2.09073 2.67214 2.65266 2.07069 2.67947 2.65870 2.07081 1.77992 1.92630 1.94416 1.88837 2.00055 1.98992 1.94538 1.91929 1.87300 1.92151 1.96367 1.89973 1.88627 2.11191 2.10619 2.06508 1.87771 1.88213 1.99751 1.89356 1.91576 1.89464 2.03733 2.12298 2.12288 2.10291 2.04321 2.13678 2.18926 1.98758 2.10633 2.08129 2.13046 2.07143 2.10265 2.09267 2.08786 -2.67132 -0.53017 1.51875 3.05412 -0.09017 -0.06102 3.07423 -0.00400 3.13242 -2.57250 -0.53324 1.57683 1.43911 -2.80481 -0.69474 -2.93975 0.19687 1.25670 -1.88986 -0.83347 2.30316 0.75404 -1.27775 2.93772 2.86747 0.83568 -1.23204 -1.31776 2.93363 0.86592 0.00001 -3.13889 -3.13673 0.00756 3.14089 -0.02591 -0.00554 3.11084 3.13890 -0.00052 -0.00552 3.13825 3.13645 0.00161 0.02146 -3.11339 0.00139 -3.13504 3.13697 0.00054 -3.13509 0.00137 0.00440 3.14086 -0.00007 -0.00013 0.00002 0.00004 0.00001 0.00001 0.00002 0.00000 -0.00007 -0.00004 -0.00004 -0.00002 -0.00003 0.00005 0.00001 -0.00003 0.00000 -0.00001 -0.00004 -0.00002 0.00001 0.00003 -0.00004 0.00004 0.00007 0.00002 0.00002 0.00000 0.00004 -0.00003 0.00000 -0.00005 -0.00003 0.00004 0.00009 -0.00001 -0.00003 0.00001 -0.00004 0.00003 -0.00008 0.00001 0.00002 0.00002 0.00004 0.00000 0.00007 -0.00002 -0.00005 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 0.00005 -0.00003 -0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00003 -0.00002 0.00003 0.00003 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 0.00004 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00021 -0.00001 -0.00003 0.00001 -0.00002 -0.00001 -0.00007 -0.00003 0.00009 0.00009 -0.00006 -0.00024 0.00001 0.00002 -0.00002 0.00000 0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 0.00004 0.00002 -0.00007 0.00002 -0.00011 -0.00008 -0.00011 -0.00001 -0.00020 0.00004 0.00015 0.00006 -0.00002 -0.00002 0.00002 -0.00005 0.00003 -0.00019 -0.00005 0.00010 -0.00011 0.00014 0.00008 0.00005 0.00002 -0.00007 0.00003 0.00001 -0.00005 0.00002 0.00002 -0.00003 0.00007 -0.00004 -0.00003 0.00000 0.00002 -0.00002 -0.00085 -0.00087 -0.00079 0.00009 0.00009 -0.00015 -0.00012 0.00001 0.00002 -0.00094 -0.00119 -0.00106 -0.00076 -0.00101 -0.00087 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00110 0.00131 0.00119 0.00092 0.00113 0.00101 0.00091 0.00112 0.00101 0.00005 0.00005 0.00005 0.00005 0.00000 0.00001 0.00000 0.00002 -0.00005 -0.00002 -0.00005 -0.00002 -0.00001 -0.00004 -0.00003 -0.00006 0.00002 0.00001 0.00004 0.00004 0.00000 0.00001 -0.00003 -0.00002 -0.00035 -0.00021 -0.00005 0.00007 -0.00006 0.00001 0.00000 0.00003 -0.00015 -0.00013 -0.00015 0.00010 0.00016 0.00015 0.00000 -0.00010 0.00000 -0.00008 -0.00012 -0.00004 0.00002 0.00006 -0.00012 0.00010 0.00040 0.00017 0.00009 0.00020 0.00030 0.00007 -0.00004 -0.00011 -0.00006 0.00007 0.00032 -0.00008 -0.00013 0.00002 -0.00011 0.00009 0.00001 -0.00008 -0.00018 0.00007 0.00011 0.00008 0.00028 -0.00007 -0.00020 0.00004 0.00010 -0.00013 -0.00003 0.00008 -0.00006 0.00023 -0.00016 -0.00007 0.00007 0.00003 -0.00010 -0.00071 -0.00042 -0.00058 -0.00156 -0.00127 0.00210 0.00193 0.00009 0.00005 0.00141 0.00145 0.00139 0.00112 0.00116 0.00109 0.00060 0.00056 0.00054 0.00050 0.00056 0.00052 0.00040 0.00046 0.00025 0.00042 0.00048 0.00027 0.00042 0.00048 0.00028 0.00036 0.00007 0.00041 0.00011 -0.00006 0.00022 -0.00010 0.00018 -0.00036 -0.00039 -0.00005 -0.00008 -0.00015 0.00003 -0.00046 -0.00027 0.00015 0.00020 -0.00001 0.00003 0.00002 -0.00002 0.00005 0.00000 -0.00029 -0.00043 -0.00005 0.00004 -0.00004 -0.00002 -0.00001 -0.00004 -0.00018 -0.00004 -0.00006 0.00003 -0.00008 0.00016 0.00002 -0.00013 0.00001 -0.00005 -0.00010 -0.00001 0.00004 0.00008 -0.00010 0.00014 0.00042 0.00010 0.00010 0.00009 0.00022 -0.00004 -0.00005 -0.00031 -0.00002 0.00021 0.00038 -0.00011 -0.00015 0.00004 -0.00016 0.00012 -0.00018 -0.00013 -0.00008 -0.00004 0.00025 0.00017 0.00033 -0.00005 -0.00028 0.00007 0.00011 -0.00018 -0.00001 0.00010 -0.00009 0.00030 -0.00021 -0.00010 0.00007 0.00005 -0.00012 -0.00155 -0.00129 -0.00136 -0.00146 -0.00117 0.00195 0.00180 0.00010 0.00006 0.00047 0.00026 0.00033 0.00036 0.00016 0.00023 0.00057 0.00053 0.00056 0.00052 0.00058 0.00054 0.00150 0.00177 0.00144 0.00133 0.00160 0.00128 0.00133 0.00160 0.00128 0.00041 0.00012 0.00045 0.00016 -0.00006 0.00024 -0.00010 0.00020 -0.00041 -0.00041 -0.00011 -0.00010 -0.00016 -0.00001 -0.00048 -0.00033 0.00017 0.00020 0.00003 0.00007 0.00002 -0.00001 0.00002 -0.00001 2.76003 1.91305 2.67937 1.86805 2.68353 1.86392 2.64440 1.87788 2.81247 1.93473 1.93894 2.86728 2.95545 2.10301 2.67779 2.67209 2.08742 2.09068 2.67205 2.65265 2.07073 2.67955 2.65860 2.07095 1.78034 1.92639 1.94426 1.88846 2.00077 1.98988 1.94533 1.91898 1.87299 1.92172 1.96405 1.89962 1.88612 2.11195 2.10603 2.06520 1.87753 1.88200 1.99743 1.89352 1.91601 1.89480 2.03766 2.12293 2.12260 2.10298 2.04332 2.13660 2.18925 1.98768 2.10624 2.08160 2.13026 2.07133 2.10271 2.09272 2.08774 -2.67288 -0.53145 1.51739 3.05265 -0.09135 -0.05907 3.07603 -0.00390 3.13249 -2.57204 -0.53298 1.57716 1.43947 -2.80465 -0.69451 -2.93918 0.19740 1.25726 -1.88934 -0.83289 2.30370 0.75554 -1.27599 2.93916 2.86880 0.83728 -1.23076 -1.31643 2.93524 0.86720 0.00042 -3.13877 -3.13628 0.00772 3.14083 -0.02567 -0.00564 3.11104 3.13849 -0.00093 -0.00563 3.13815 3.13629 0.00160 0.02097 -3.11372 0.00156 -3.13484 3.13700 0.00060 -3.13507 0.00136 0.00442 3.14085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000127 0.000030 0.004411 0.001021 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.383919e-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 R24 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 12 12 6 19 9 22 11 23 13 24 8 20 21 7 8 14 9 10 15 16 12 11 17 13 13 18 1.4607 1.0126 1.4179 0.9885 1.4201 0.9864 1.3994 0.9938 1.4884 1.0238 1.0261 1.5173 1.564 1.1128 1.417 1.4141 1.1046 1.1064 1.414 1.4037 1.0958 1.4179 1.4069 1.0958 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 6 9 11 13 8 8 20 1 1 1 7 7 8 6 6 9 5 5 5 6 6 15 2 2 7 7 7 11 3 3 10 9 9 13 4 4 11 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 19 22 23 24 20 21 21 7 8 14 8 14 14 9 10 10 6 15 16 15 16 16 7 12 12 11 17 17 10 13 13 13 18 18 11 12 12 101.982 110.3687 111.392 108.1958 114.6231 114.0137 111.4621 109.9674 107.3152 110.0943 112.51 108.8464 108.0754 121.0034 120.6757 118.3204 107.5849 107.8381 114.4487 108.4928 109.7648 108.5547 116.7302 121.6378 121.6319 120.4878 117.0671 122.4286 125.4351 113.8799 120.6839 119.2493 122.0665 118.684 120.4729 119.9009 119.6255 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 19 19 19 22 22 23 23 24 24 20 20 20 21 21 21 1 1 8 8 14 14 1 1 1 7 7 7 14 14 14 6 6 10 10 6 6 9 9 2 2 7 7 7 7 17 17 3 3 10 10 9 9 18 1 1 1 2 2 3 3 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 6 6 6 9 9 11 11 13 13 8 8 8 8 8 8 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 13 13 13 7 8 14 7 12 10 13 11 12 6 15 16 6 15 16 9 10 9 10 9 10 5 15 16 5 15 16 5 15 16 2 12 2 12 11 17 11 17 13 18 13 18 3 13 3 13 4 12 4 12 4 11 4 -153.0555 -30.3763 87.0181 174.9879 -5.1665 -3.4959 176.1403 -0.2291 179.4746 -147.3937 -30.5521 90.3459 82.4548 -160.7036 -39.8056 -168.4354 11.2799 72.0038 -108.2809 -47.7541 131.9612 43.2033 -73.2098 168.3189 164.2939 47.8808 -70.5905 -75.5021 168.0848 49.6134 0.0005 -179.8451 -179.7213 0.433 179.9599 -1.4845 -0.3173 178.2383 179.8457 -0.0297 -0.3162 179.8084 179.7055 0.0923 1.2294 -178.3838 0.0797 -179.6247 179.7351 0.0307 -179.6276 0.0785 0.252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 174.08989999999994 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13227 0.85955 0.93756 0.91107 1.09500 1.04867 1.32097 0.33032 0.32987 0.52479 1.13223 0.85951 0.94189 0.89399 1.17461 0.98525 1.31931 0.41105 0.20037 0.53104 1.13221 0.85957 0.93759 0.89489 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0.47838 0.14870 0.46693 0.14903 -1.6103 -0.7468 1.3233 2.2140 -70.1238 -61.5418 -78.3601 8.9331 -6.1458 -0.2529 -0.1152 8.4668 -8.3516 8.9331 -6.1458 -0.2529 -31.2948 -13.3903 -4.5923 21.1310 1.1325 13.2164 -4.5449 -3.1128 -3.7251 -3.9242 -2261.0085 -525.7248 -184.8407 125.6809 -68.4060 -8.9099 20.3154 1.4305 53.2133 -536.0474 -421.3376 -168.5488 16.1968 -1.3540 -8.2203 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 174.08989999999994 AuxInfo=1/0/N:10,12,8,7,9,11,13,6,5,2,3,4,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3/rA:24OOOONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1;s6;s5s6;s2s7;s7;s3s10;s9;s4s11s12;s6;s8;s8;s10;s12;s1;s5;s5;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.261282 0.000000 5.078744 5.631981 0.000000 6.410748 4.901145 2.704038 0.000000 2.658571 4.465538 7.077186 7.918108 0.000000 1.460701 2.836507 5.057134 5.761357 2.463325 0.000000 2.439151 2.413660 3.783329 4.244079 3.812943 1.517282 0.000000 2.437135 3.181470 5.960827 6.522554 1.488389 1.564000 2.562272 0.000000 3.763998 1.417891 4.214130 3.715020 4.648909 2.554400 1.417014 3.252349 0.000000 2.753739 3.706072 2.509696 3.729823 4.668361 2.547740 1.414076 3.566569 2.430785 0.000000 4.152178 4.215847 1.420087 2.445645 5.978441 3.838654 2.446268 4.758068 2.798758 1.403725 0.000000 4.900381 2.472509 3.685768 2.429107 5.978469 3.862241 2.471671 4.543147 1.414037 2.829768 2.441762 0.000000 5.053669 3.744747 2.378528 1.399363 6.544316 4.362004 2.844729 5.166071 2.433736 2.452000 1.417916 1.406926 0.000000 2.118685 2.633956 5.774967 6.209042 2.818728 1.112782 2.152032 2.182740 2.767469 3.324381 4.505531 4.129221 4.835971 0.000000 2.777840 3.686007 5.535444 6.240609 2.107780 2.182250 2.705329 1.104612 3.453996 3.374689 4.457066 4.533032 4.952160 3.080753 0.000000 3.391606 2.601731 6.439886 6.548738 2.191442 2.200094 2.902452 1.106366 3.090579 4.117979 5.135277 4.368143 5.246110 2.447383 1.794989 0.000000 2.308368 4.559126 2.824310 4.636992 4.519507 2.707022 2.147197 3.710327 3.409265 1.095764 2.195632 3.924786 3.459440 3.568390 3.471991 4.497016 0.000000 5.898031 2.753688 4.537166 2.642508 6.756737 4.754256 3.472866 5.307293 2.201282 3.925402 3.427856 1.095825 2.158769 4.881427 5.340548 4.937873 5.020528 0.000000 1.012571 4.735835 5.963637 7.289125 1.938975 1.942438 3.213272 2.285365 4.453178 3.646118 5.047991 5.676563 5.919905 2.486219 2.683491 3.307471 3.167806 6.633406 0.000000 3.403861 5.226111 7.562560 8.481136 1.023837 3.335725 4.548980 2.129173 5.377369 5.278021 6.543699 6.638429 7.144397 3.814031 2.316006 2.742713 5.064438 7.407152 2.604324 0.000000 3.207548 4.574487 7.816208 8.495815 1.026072 2.896796 4.330351 2.123941 5.012701 5.339451 6.648393 6.403180 7.111345 2.853250 2.980184 2.455665 5.254685 7.098549 2.505968 1.694052 0.000000 5.230418 0.988508 6.052155 4.864842 5.390485 3.819061 3.248665 4.110817 1.990790 4.416695 4.675758 2.520777 3.916517 3.559528 4.555277 3.415320 5.357512 2.382521 5.723576 6.116407 5.447124 0.000000 4.805943 6.115231 0.986353 3.686867 6.947213 5.066495 4.004192 5.991712 4.718740 2.604228 2.002834 4.430921 3.231283 5.841917 5.545103 6.620896 2.510043 5.365700 5.655265 7.394584 7.722329 6.650462 0.000000 6.588006 5.674099 2.148078 0.993752 8.283516 6.142781 4.648900 6.951780 4.386624 3.842899 2.444608 3.239539 1.953010 6.681021 6.586106 7.113779 4.579356 3.603909 7.485083 8.809631 8.928875 5.740132 3.109145 0.000000 1.4437109 0.4668177 0.3731945 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= 149 149 149 149 149 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 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= 4684 LenP2D= 16150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.19D-04 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -666.006428276101 -666.061719739220 -0.055291463119 -666.244836878784 -0.183117139564 -666.254561765389 -0.009724886605 -666.258774649153 -0.004212883764 -666.259863025830 -0.001088376678 -666.259899249782 -0.000036223951 -666.259902548993 -0.000003299211 -666.259943372788 -0.000040823796 -666.259943533356 -0.000000160568 -666.259943556354 -0.000000022998 -666.259943600871 -0.000000044516 -666.259943602377 -0.000000001506 -666.259943602501 -0.000000000124 -666.259943602508 -0.000000000007 -666.259943602515 -0.000000000007 -666.259943603 16 6.636819513828e+02 -3.189284720457e+03 1.045534954861e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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. -6.33538429e-01 -2.93809839e-01 5.20640333e-01 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 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.001951855 0.019432797 -0.004070203 -0.016791370 -0.027671959 -0.000589663 0.014784969 0.020931386 -0.001188400 0.033636892 0.009511651 0.002661428 0.007602351 0.003922922 0.004395904 0.000722834 -0.001789634 0.001504254 -0.000676080 -0.001781988 -0.003259299 0.001085531 -0.003879089 -0.000242428 0.006629203 0.008711450 0.000435548 -0.001745764 0.004199514 -0.000048369 -0.000449825 -0.017446132 0.002636451 -0.006465540 0.005221863 -0.001241441 -0.015050542 0.004259659 -0.002100922 0.000678781 -0.005816324 0.007277612 -0.001272124 -0.000451895 -0.005484806 -0.001454237 0.001344342 -0.002032194 -0.001237468 -0.001124221 -0.000829557 0.003233787 -0.005234267 0.001047164 -0.005416096 -0.004569342 0.001747698 -0.008309138 0.006039533 0.009724899 -0.002964432 -0.007758867 -0.010957401 -0.001109628 0.001935917 -0.000448813 0.002777177 -0.000394910 0.000857135 -0.006257428 -0.007592408 0.000205403 0.033636892 0.008297267 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -666.270325434908 -666.270333030490 -0.000007595582 -666.270332312547 0.000000717943 -666.270333509083 -0.000001196535 -666.270333512049 -0.000000002966 -666.270333513925 -0.000000001876 -666.270333514113 -0.000000000188 -666.270333514111 0.000000000002 -666.270333514117 -0.000000000006 -666.270333514 9 6.632193831941e+02 -3.172014820823e+03 1.037164326511e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.797543 -18.790817 -18.782543 -18.729694 -13.997905 -9.962520 -9.962016 -9.958649 -9.941126 -9.924375 -9.904555 -9.903976 -9.901375 -0.978788 -0.965673 -0.953208 -0.908140 -0.809450 -0.773438 -0.695083 -0.671424 -0.635683 -0.582477 -0.567616 -0.527617 -0.508788 -0.493025 -0.465230 -0.443212 -0.434538 -0.415080 -0.404403 -0.395701 -0.386675 -0.374066 -0.364367 -0.341460 -0.336764 -0.321461 -0.317372 -0.305701 -0.302924 -0.296401 -0.263089 -0.251123 -0.212028 -0.204191 -0.195423 -0.168368 -0.027559 -0.009030 0.016620 0.034954 0.046777 0.072326 0.099039 0.104990 0.110587 0.117703 0.130049 0.140593 0.142571 0.166604 0.173610 0.179265 0.185913 0.198050 0.206713 0.213028 0.220936 0.249570 0.262776 0.276710 0.278519 0.300921 0.318030 0.329139 0.330718 0.346101 0.355627 0.370389 0.379935 0.388846 0.401030 0.408233 0.415487 0.420465 0.431875 0.436646 0.443890 0.468953 0.483884 0.493595 0.509506 0.527491 0.544542 0.557686 0.575147 0.599843 0.613229 0.634528 0.638723 0.662182 0.688985 0.706647 0.708314 0.722987 0.741632 0.764151 0.768006 0.805712 0.842208 0.859446 0.884046 0.884934 0.914383 0.939015 0.957233 0.965668 0.979178 1.002546 1.003324 1.014987 1.027829 1.070365 1.087520 1.107892 1.136099 1.140457 1.156957 1.208696 1.283031 1.317637 1.395301 1.434810 1.657759 1.746484 1.766243 1.774595 22.277785 22.516399 22.568929 22.596508 22.638562 22.689196 22.699764 22.792978 31.444121 41.496163 41.528288 41.543279 41.560028 29.117549 29.117129 29.117024 29.118242 22.050204 15.955916 15.956237 15.955525 15.959233 15.958834 15.953780 15.953747 15.953818 2.489683 2.575881 2.687920 2.412463 1.902229 1.650812 1.718176 1.828291 1.731874 1.644989 1.694025 1.754217 1.635548 1.552647 1.467084 1.569957 1.738241 1.443154 1.586741 1.328402 1.312009 1.360182 1.674530 1.848332 1.646997 2.090652 1.497581 2.231489 2.011058 1.997289 2.067888 1.833064 1.790048 1.736990 2.010404 1.921609 1.553361 1.889697 1.551924 1.554851 1.297205 1.805868 1.733871 1.120514 1.960697 1.905943 1.735876 1.364837 1.712509 1.975376 1.468864 1.782603 2.050473 1.738790 1.729026 2.163682 1.421465 1.329821 1.459789 1.531412 1.410744 1.724495 1.577771 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13234 0.85948 0.94071 0.92809 1.10258 1.04748 1.29071 0.33100 0.34915 0.51156 1.13229 0.85947 0.94511 0.90331 1.15909 0.97396 1.32276 0.41104 0.20934 0.53798 1.13225 0.85955 0.93880 0.90260 1.15620 0.98666 1.32281 0.42468 0.23378 0.53801 1.13229 0.85946 0.94744 0.89985 1.01183 1.13871 1.30683 0.27544 0.34070 0.52459 1.15930 0.83124 0.82623 0.77889 0.92184 1.11086 1.04451 0.19638 0.42144 0.35063 1.17442 0.81404 0.73957 0.59208 0.88653 0.77572 0.89297 0.08672 0.03499 0.13636 1.17430 0.81397 0.74887 0.40427 0.89854 0.89816 0.81908 -0.15009 -0.17347 0.22127 1.17436 0.81425 0.73292 0.63186 0.77018 0.94833 0.90102 0.04939 0.29165 0.15185 1.17442 0.81391 0.76508 0.37314 0.88516 0.81303 0.83863 0.02080 -0.01299 0.20084 1.17430 0.81404 0.74124 0.57056 0.89799 0.94585 0.79712 0.04927 0.25928 0.25416 1.17434 0.81402 0.76013 0.31519 0.88876 0.79776 0.87595 -0.00233 -0.01950 0.22463 1.17424 0.81415 0.73757 0.54174 0.89939 0.91927 0.84364 0.09531 0.19645 0.28354 1.17439 0.81401 0.76949 0.32371 0.76736 0.94783 0.83525 -0.00365 0.00577 0.19601 0.51438 0.26750 0.51372 0.25286 0.51275 0.23520 0.50479 0.20248 0.50872 0.24986 0.46009 0.16729 0.49915 0.20003 0.49908 0.21141 0.48454 0.15851 0.47897 0.14713 0.47236 0.14356 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 C C C C C C C C H H H H H H H H H H H -0.493108 -0.454365 -0.495350 -0.437155 -0.641334 -0.133392 0.345123 -0.465800 0.127985 -0.503814 0.171056 -0.505306 0.169842 0.218117 0.233422 0.252049 0.292735 0.241422 0.372615 0.300825 0.289506 0.356955 0.373897 0.384075 0.00000 -9.99374253e-01 -2.03174181e-01 7.15977038e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.5402 -0.5164 1.8198 3.1672 -66.7901 -62.7127 -79.5656 7.0222 -7.5981 1.7678 2.8994 6.9767 -9.8761 7.0222 -7.5981 1.7678 -83.3523 -12.3870 -1.5534 29.8943 10.4437 16.9044 -3.1415 -1.6951 -1.5314 -9.7747 -2160.8751 -541.3104 -191.7130 80.7192 -83.3661 -4.5946 16.8774 -12.4793 45.8702 -561.7703 -443.2361 -174.9901 42.9746 -10.8982 -9.5613 0 -666.2703335 2.963E-9 4.193E-5 2.1556232,5.1870161,-7.3426393,5.2208393,-5.6490372,1.3142808 C01 [X(C8H11N1O4)] -0.9993743 -0.2031742 0.715977 @ -0.000098732 -0.000074076 0.000117603 0.000013168 -0.000004911 0.000015088 -0.000001087 0.000004822 -0.000052862 0.000019194 -0.000001667 0.000000423 0.000037808 -0.000022823 0.000019447 0.000004303 0.000097092 0.000026622 0.000076061 0.000061901 -0.000037888 -0.000029894 -0.000038589 -0.000018349 -0.000028561 -0.000042849 0.000007385 -0.000036126 -0.000039689 -0.000031079 -0.000013449 0.000023310 0.000022797 -0.000056364 0.000128914 -0.000021797 -0.000015968 -0.000077225 0.000020243 -0.000022420 -0.000050720 -0.000018760 -0.000026056 0.000016922 -0.000004754 -0.000009505 0.000010003 -0.000005995 0.000008999 0.000018518 0.000017425 0.000009960 -0.000033386 0.000004196 0.000119366 0.000027923 -0.000049046 0.000006090 -0.000003476 -0.000049293 0.000031717 0.000016150 0.000023835 0.000011027 -0.000037534 -0.000031323 -0.000002540 0.000018065 0.000041738 0.000003008 0.000003325 0.000004345 174.08989999999994 AuxInfo=1/0/N:10,12,8,7,9,11,13,6,5,2,3,4,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3/rA:24OOOONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1;s6;s5s6;s2s7;s7;s3s10;s9;s4s11s12;s6;s8;s8;s10;s12;s1;s5;s5;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000192771 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C8H11NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.08989999999994 0 1 AuxInfo=1/0/N:10,12,8,7,9,11,13,6,5,2,3,4,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3/rA:24OOOONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1;s6;s5s6;s2s7;s7;s3s10;s9;s4s11s12;s6;s8;s8;s10;s12;s1;s5;s5;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28392.inp" -scrdir="/scratch/" chk=000192771-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 000192771 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 12 12 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 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 0 0 0 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 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| 0.000206 0.000060 0.022284 0.004638 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.156717e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 805.3607841637 152 356 152 49 49 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 0 174.08989999999994 AuxInfo=1/0/N:10,12,8,7,9,11,13,6,5,2,3,4,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3/rA:24OOOONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1;s6;s5s6;s2s7;s7;s3s10;s9;s4s11s12;s6;s8;s8;s10;s12;s1;s5;s5;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.261283 0.000000 5.078743 5.631981 0.000000 6.410748 4.901145 2.704038 0.000000 2.658571 4.465538 7.077186 7.918108 0.000000 1.460701 2.836507 5.057133 5.761357 2.463325 0.000000 2.439152 2.413660 3.783328 4.244079 3.812944 1.517282 0.000000 2.437135 3.181470 5.960827 6.522553 1.488390 1.564000 2.562272 0.000000 3.763999 1.417891 4.214129 3.715020 4.648909 2.554400 1.417013 3.252349 0.000000 2.753740 3.706073 2.509695 3.729822 4.668361 2.547740 1.414077 3.566569 2.430785 0.000000 4.152178 4.215847 1.420086 2.445645 5.978441 3.838653 2.446267 4.758067 2.798758 1.403724 0.000000 4.900381 2.472508 3.685767 2.429107 5.978469 3.862241 2.471670 4.543146 1.414037 2.829768 2.441762 0.000000 5.053669 3.744747 2.378528 1.399363 6.544316 4.362004 2.844729 5.166071 2.433736 2.452000 1.417916 1.406926 0.000000 2.118685 2.633956 5.774966 6.209042 2.818728 1.112782 2.152033 2.182740 2.767469 3.324382 4.505530 4.129221 4.835971 0.000000 2.777840 3.686007 5.535445 6.240609 2.107780 2.182249 2.705329 1.104612 3.453996 3.374690 4.457066 4.533032 4.952161 3.080753 0.000000 3.391605 2.601732 6.439885 6.548738 2.191442 2.200094 2.902452 1.106365 3.090579 4.117979 5.135276 4.368143 5.246110 2.447383 1.794988 0.000000 2.308368 4.559127 2.824310 4.636992 4.519508 2.707022 2.147197 3.710327 3.409265 1.095764 2.195632 3.924785 3.459440 3.568390 3.471992 4.497016 0.000000 5.898032 2.753688 4.537166 2.642507 6.756737 4.754256 3.472866 5.307293 2.201282 3.925402 3.427857 1.095826 2.158768 4.881427 5.340549 4.937873 5.020529 0.000000 1.012571 4.735835 5.963637 7.289124 1.938975 1.942438 3.213272 2.285365 4.453178 3.646118 5.047991 5.676563 5.919905 2.486219 2.683491 3.307470 3.167806 6.633406 0.000000 3.403861 5.226112 7.562560 8.481136 1.023837 3.335725 4.548980 2.129173 5.377369 5.278021 6.543699 6.638429 7.144397 3.814031 2.316006 2.742713 5.064438 7.407152 2.604323 0.000000 3.207548 4.574488 7.816208 8.495815 1.026071 2.896797 4.330352 2.123942 5.012701 5.339452 6.648393 6.403180 7.111346 2.853251 2.980183 2.455665 5.254685 7.098550 2.505967 1.694052 0.000000 5.230418 0.988508 6.052155 4.864841 5.390485 3.819061 3.248665 4.110817 1.990790 4.416695 4.675758 2.520777 3.916517 3.559527 4.555277 3.415320 5.357512 2.382522 5.723576 6.116407 5.447124 0.000000 4.805943 6.115231 0.986352 3.686866 6.947213 5.066495 4.004192 5.991711 4.718740 2.604227 2.002834 4.430921 3.231283 5.841917 5.545103 6.620895 2.510043 5.365699 5.655265 7.394583 7.722329 6.650461 0.000000 6.588006 5.674099 2.148078 0.993751 8.283516 6.142780 4.648900 6.951779 4.386624 3.842898 2.444608 3.239539 1.953009 6.681020 6.586106 7.113778 4.579356 3.603908 7.485083 8.809630 8.928875 5.740131 3.109145 0.000000 C8H11NO4 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 0 174.08989999999994 AuxInfo=1/0/N:10,12,8,7,9,11,13,6,5,2,3,4,1/CRV:1.3,2.3,4.3,5.3,6.3,7.3/rA:24OOOONCC3CC3C3C3C3C3HHHHHHHHHHH/rB:;;;;s1;s6;s5s6;s2s7;s7;s3s10;s9;s4s11s12;s6;s8;s8;s10;s12;s1;s5;s5;s2;s3;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.4437107 0.4668177 0.3731945 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= 4684 LenP2D= 16150. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 3.19D-04 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -666.033090938353 -666.079669462170 -0.046578523817 -666.253414017511 -0.173744555341 -666.265357577414 -0.011943559903 -666.269615136685 -0.004257559271 -666.270376857426 -0.000761720741 -666.270408042828 -0.000031185402 -666.270412541936 -0.000004499108 -666.270341604082 0.000070937853 -666.270341772870 -0.000000168788 -666.270341816571 -0.000000043700 -666.270341881622 -0.000000065052 -666.270341883955 -0.000000002332 -666.270341884181 -0.000000000227 -666.270341884205 -0.000000000023 -666.270341884211 -0.000000000007 -666.270341884 16 6.632192883854e+02 -3.172014746687e+03 1.037164332253e+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=69408903. 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= 6.73D-15 1.33D-09 XBig12= 2.90D+02 1.20D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.73D-15 1.33D-09 XBig12= 9.85D+01 1.91D+00. 72 vectors produced by pass 2 Test12= 6.73D-15 1.33D-09 XBig12= 3.64D-01 5.96D-02. 72 vectors produced by pass 3 Test12= 6.73D-15 1.33D-09 XBig12= 3.37D-04 1.90D-03. 48 vectors produced by pass 4 Test12= 6.73D-15 1.33D-09 XBig12= 4.23D-08 2.09D-05. 6 vectors produced by pass 5 Test12= 6.73D-15 1.33D-09 XBig12= 3.52D-12 1.76D-07. 2 vectors produced by pass 6 Test12= 6.73D-15 1.33D-09 XBig12= 1.47D-15 5.02D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 344 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 109.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 150.262 3.934 117.678 -4.665 -1.139 60.181 269.651 13.927 234.662 -20.020 -3.150 92.828 (Enter /mnt/data/applications/G09/g09/l716.exe) PT912.200S 2017-10-18T17:25:30.000+02:00 -18.79754 -18.79081 -18.78254 -18.72971 -13.99790 -9.96252 -9.96201 -9.95865 -9.94113 -9.92438 -9.90456 -9.90397 -9.90137 -0.97879 -0.96567 -0.95321 -0.90815 -0.80945 -0.77344 -0.69508 -0.67142 -0.63568 -0.58247 -0.56762 -0.52762 -0.50879 -0.49303 -0.46523 -0.44321 -0.43454 -0.41508 -0.40441 -0.39570 -0.38667 -0.37407 -0.36437 -0.34146 -0.33676 -0.32146 -0.31737 -0.30570 -0.30292 -0.29640 -0.26309 -0.25112 -0.21203 -0.20419 -0.19543 -0.16837 -0.02756 -0.00902 0.01662 0.03496 0.04677 0.07232 0.09903 0.10499 0.11059 0.11770 0.13005 0.14060 0.14257 0.16660 0.17361 0.17926 0.18591 0.19805 0.20671 0.21303 0.22095 0.24962 0.26278 0.27675 0.27853 0.30092 0.31806 0.32911 0.33072 0.34611 0.35564 0.37040 0.37993 0.38885 0.40105 0.40823 0.41548 0.42053 0.43186 0.43662 0.44387 0.46896 0.48388 0.49360 0.50949 0.52747 0.54457 0.55770 0.57515 0.59984 0.61321 0.63455 0.63873 0.66217 0.68898 0.70664 0.70835 0.72295 0.74165 0.76416 0.76802 0.80572 0.84224 0.85945 0.88404 0.88494 0.91439 0.93902 0.95723 0.96567 0.97917 1.00255 1.00333 1.01499 1.02781 1.07037 1.08752 1.10789 1.13614 1.14046 1.15702 1.20871 1.28304 1.31764 1.39530 1.43481 1.65778 1.74651 1.76625 1.77461 22.27778 22.51640 22.56893 22.59651 22.63855 22.68919 22.69976 22.79298 31.44412 41.49617 41.52829 41.54328 41.56001 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 C C C C C C C C H H H H H H H H H H H -0.493138 -0.454379 -0.495348 -0.437147 -0.641364 -0.133418 0.344945 -0.465723 0.128166 -0.503886 0.171248 -0.505503 0.169856 0.218134 0.233408 0.252053 0.292775 0.241448 0.372630 0.300829 0.289507 0.356948 0.373884 0.384073 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O N C C C C C C C C -0.120508 -0.097431 -0.121463 -0.053074 -0.051028 0.084716 0.344945 0.019738 0.128166 -0.211110 0.171248 -0.264055 0.169856 0.00000 1.01225285e+00 2.32158769e-01 6.88467576e-01 1.50261707e+02 3.93392352e+00 1.17678436e+02 -4.66505306e+00 -1.13879653e+00 6.01809593e+01 -4.8535 -0.0010 -0.0004 -0.0002 4.7831 4.8408 57.6731 79.0959 93.3621 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 57.6494 79.0928 93.3107 144.6148 176.9951 216.2260 243.0810 273.5356 276.6795 280.8033 296.9722 313.6528 336.0872 356.6856 404.9241 444.4548 460.4319 494.0882 507.4454 566.2195 604.0488 654.8153 690.6730 708.7708 718.1951 752.3924 792.3139 817.9887 841.6138 887.0100 891.6767 930.4744 1031.3328 1059.5545 1063.5775 1095.1134 1132.8944 1149.5358 1158.5020 1184.1959 1233.6233 1270.1362 1277.7073 1279.4272 1302.6444 1343.6629 1349.6037 1404.7310 1426.4067 1440.5266 1467.1679 1524.9233 1631.6434 1635.2354 1638.6134 2931.3411 2995.8062 3070.0923 3143.1601 3146.0011 3203.7430 3460.6925 3524.0299 3584.9925 3591.4531 3628.4202 4.7307 4.6467 2.7227 5.7548 4.5828 3.6674 1.2683 3.2170 4.0227 1.9892 2.7017 1.1489 3.6518 6.4216 6.5884 3.0308 7.2749 1.1390 2.6730 6.5625 3.7284 7.5939 4.0965 2.1680 1.7861 5.2158 1.1291 1.6896 3.1145 1.3780 2.9133 1.5873 4.1426 3.2474 3.8933 2.1495 1.4230 1.2621 1.3308 1.7635 1.5496 1.3275 1.7845 1.2977 1.3231 1.6428 1.5725 1.8837 4.4347 3.4989 1.0859 3.8568 7.1626 6.9339 1.1013 1.0832 1.0600 1.1048 1.0914 1.0923 1.0632 1.0463 1.0648 1.0970 1.0661 1.0665 0.0093 0.0171 0.0140 0.0709 0.0846 0.1010 0.0442 0.1418 0.1814 0.0924 0.1404 0.0666 0.2430 0.4814 0.6365 0.3527 0.9087 0.1638 0.4055 1.2396 0.8015 1.9184 1.1513 0.6417 0.5428 1.7396 0.4176 0.6661 1.2998 0.6388 1.3647 0.8097 2.5961 2.1480 2.5948 1.5188 1.0761 0.9826 1.0523 1.4571 1.3894 1.2618 1.7165 1.2515 1.3228 1.7475 1.6876 2.1900 5.3162 4.2779 1.3772 5.2841 11.2350 10.9241 1.7423 5.4837 5.6049 6.1352 6.3526 6.3693 6.4293 7.3830 7.7913 8.3069 8.1017 8.2730 6.5798 0.3374 6.0302 3.4856 0.8133 30.0344 130.2970 23.4541 2.6886 13.5072 22.0981 101.8338 4.1477 16.0513 11.4429 28.6927 2.1713 136.2428 10.3352 27.6300 0.1248 3.8610 18.3374 26.5165 112.3475 29.2706 173.1707 29.9082 31.2253 50.8291 42.4830 1.3607 9.0984 30.8129 80.0946 383.1442 17.2420 22.3868 72.3057 63.9179 125.8736 18.3677 74.5424 22.1609 22.3288 3.7696 6.5250 30.7713 80.6832 144.0567 10.2404 103.7392 40.9855 16.0838 34.0450 41.3904 27.8488 23.8882 7.1770 5.9040 180.1707 0.2582 85.3314 5.8650 29.5099 49.3923 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.04 -0.13 0.23 0.04 -0.05 0.14 -0.08 0.01 -0.13 -0.02 0.03 -0.08 0.10 0.17 -0.20 -0.02 -0.08 0.03 -0.01 -0.05 0.07 0.10 0.13 -0.12 0.02 -0.04 0.10 -0.04 -0.03 0.01 -0.05 0.00 -0.04 0.01 -0.01 0.06 -0.02 0.01 -0.02 -0.08 -0.21 -0.11 0.22 0.23 0.00 0.06 0.15 -0.26 -0.06 -0.04 0.01 0.04 0.00 0.07 0.00 -0.06 0.13 0.23 0.33 -0.22 0.00 0.11 -0.37 0.05 -0.04 0.15 -0.09 0.01 -0.12 -0.05 0.04 -0.12 0.03 -0.07 0.13 0.02 -0.02 -0.08 -0.01 0.00 -0.13 0.06 0.01 0.28 -0.09 0.02 0.17 0.01 -0.03 -0.08 0.00 -0.02 -0.14 -0.07 0.14 -0.07 0.02 -0.01 -0.06 -0.01 -0.01 -0.18 0.00 -0.01 -0.09 0.04 -0.01 0.07 0.03 0.00 0.08 0.04 -0.14 -0.15 -0.18 0.34 -0.02 -0.01 0.17 -0.28 -0.02 -0.01 -0.24 0.06 0.00 0.18 0.00 -0.04 0.25 -0.22 0.09 0.26 0.03 -0.10 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