Gaussian 09 GINC-KIMIK2132 CBGUSER 000005429 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 172.10049999999995 0 1 AuxInfo=1/0/N:13,12,11,7,8,9,10,6,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.2,12.1,13.1/rA:21O1O1NNNN2C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s3;s4s6s7;s1s5s7;s2s4s5;s3s6;s4;s3;s11;s5;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26357.inp" -scrdir="/scratch/" chk=000005429.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000005429 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 0 0 0 0 0 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 11 12 12 12 13 13 13 9 10 7 11 13 8 10 12 9 10 15 8 11 8 9 14 16 17 18 19 20 21 1.2271 1.2341 1.3644 1.3718 1.443 1.3922 1.4154 1.456 1.4027 1.4177 1.0165 1.3685 1.3175 1.3715 1.4268 1.0815 1.0943 1.0943 1.093 1.0927 1.0927 1.093 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 11 8 8 10 9 9 10 8 3 3 8 4 4 6 1 1 5 2 2 4 3 3 6 4 4 4 16 16 17 3 3 3 19 19 20 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 13 13 10 12 12 10 15 15 11 8 9 9 6 7 7 5 7 7 4 5 5 6 14 14 16 17 18 17 18 18 19 20 21 20 21 21 106.9005 127.4191 125.6803 118.979 120.5117 120.5093 128.2463 115.9699 115.7838 104.2435 105.0958 130.8214 124.0828 126.5281 121.8498 111.622 123.4754 125.4144 111.1101 123.8454 120.4226 115.7319 112.1381 122.4383 125.4236 108.9556 108.9554 111.4605 109.6851 108.8863 108.8811 108.4604 108.4551 109.5321 110.7911 109.7834 109.7856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 13 13 7 7 13 13 7 7 7 11 11 11 10 10 12 12 8 8 12 12 8 8 8 10 10 10 10 10 15 15 9 9 15 15 11 11 8 8 3 3 9 9 3 3 8 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 13 13 13 13 13 13 8 8 8 8 10 10 10 10 12 12 12 12 12 12 9 9 9 9 10 10 10 10 8 8 11 11 8 8 8 8 9 9 9 9 8 9 8 9 6 14 6 14 19 20 21 19 20 21 6 7 6 7 2 5 2 5 16 17 18 16 17 18 1 7 1 7 2 4 2 4 4 7 3 14 4 6 4 6 1 5 1 5 -0.0006 -179.9775 -179.9779 0.0452 0.0053 -179.9877 179.9831 -0.0099 -60.1912 60.2008 -179.9955 119.8356 -119.7725 0.0312 -179.9778 -0.0202 0.0317 179.9893 -179.9406 -0.0027 0.0499 179.9878 59.8363 -59.8038 -179.9805 -120.154 120.2059 0.0292 -179.9447 -0.0462 0.0624 179.9609 179.9795 0.0394 -0.0276 -179.9677 179.9685 0.0072 -0.0076 179.9852 -179.9675 -0.0042 0.0114 179.9748 -0.1115 179.9924 179.9154 0.0193 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 117 126 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 21 21 21 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= 23302 LenC2= 4222 LenP2D= 15019. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.52D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 4 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00951 0.01123 0.01364 0.01475 0.01546 0.01563 0.01664 0.01682 0.01700 0.02024 0.02064 0.02156 0.02263 0.02354 0.07600 0.07616 0.07720 0.07784 0.13586 0.16000 0.16000 0.16000 0.16000 0.16103 0.16173 0.16722 0.20470 0.23521 0.23939 0.25000 0.25000 0.25000 0.25026 0.25431 0.28091 0.34322 0.34329 0.34480 0.34501 0.34514 0.34583 0.35632 0.35856 0.38658 0.39054 0.40868 0.41460 0.43614 0.44218 0.44948 0.46645 0.47962 0.50084 0.51618 0.59158 0.87418 0.91556 RFO step: Lambda=-4.42632779D-06. 1 2 3 0.00118681 0.00000141 0.00000000 0.00000111 0.00000055 0.00000055 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 2.39716 2.38406 2.65075 2.61994 2.78099 2.62751 2.67060 2.78856 2.69800 2.68354 1.93715 2.62342 2.57023 2.66228 2.72935 2.05527 2.08386 2.08385 2.07892 2.08231 2.08231 2.08222 1.85397 2.20491 2.22430 2.08642 2.10435 2.09241 2.26891 2.02642 1.98785 1.81182 1.83856 2.29683 2.14779 2.19868 2.13729 1.94721 2.12580 2.24031 1.91708 2.15521 2.11910 2.00888 1.97322 2.13662 2.17335 1.92101 1.92100 1.87774 1.89553 1.92434 1.92439 1.92535 1.92535 1.89863 1.88652 1.91401 1.91400 -0.00014 -3.14148 -3.14153 0.00032 0.00015 -3.14155 3.14153 -0.00016 -1.04125 1.04176 -3.14134 2.10059 -2.09959 0.00050 3.14155 -0.00005 -0.00003 3.14155 3.14099 0.00030 -0.00061 -3.14130 1.04467 -1.04401 -3.14129 -2.09691 2.09759 0.00031 3.14150 0.00028 -0.00014 -3.14135 -3.14116 -0.00045 0.00047 3.14119 3.14157 -0.00001 -0.00009 -3.14157 -3.14148 0.00010 -0.00012 3.14146 0.00013 3.14131 -3.14117 0.00002 -0.00062 -0.00018 0.00008 -0.00093 0.00016 -0.00006 0.00034 0.00011 0.00025 -0.00034 -0.00017 -0.00013 0.00007 -0.00016 -0.00029 -0.00001 -0.00005 -0.00005 -0.00022 -0.00010 -0.00010 -0.00014 0.00017 -0.00038 0.00021 -0.00003 0.00003 0.00000 -0.00020 -0.00014 0.00034 0.00004 -0.00008 0.00004 0.00004 0.00017 -0.00003 -0.00013 -0.00011 -0.00005 0.00016 -0.00023 0.00017 0.00006 0.00000 0.00016 -0.00016 -0.00001 -0.00002 -0.00005 0.00005 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00004 -0.00004 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00001 0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00041 0.00050 0.00034 -0.00121 0.00026 -0.00041 -0.00022 0.00077 0.00048 -0.00086 -0.00004 0.00003 0.00078 0.00007 -0.00115 -0.00008 -0.00016 -0.00016 -0.00008 -0.00003 -0.00003 -0.00024 -0.00010 -0.00096 0.00106 -0.00027 0.00042 -0.00015 -0.00004 -0.00027 0.00031 -0.00030 0.00014 0.00017 -0.00031 -0.00026 0.00040 -0.00014 -0.00067 0.00051 0.00015 -0.00013 0.00007 0.00007 0.00040 0.00026 -0.00066 -0.00060 -0.00059 -0.00006 0.00002 0.00061 0.00062 -0.00027 -0.00027 0.00044 -0.00025 0.00018 0.00018 -0.00004 -0.00002 -0.00004 -0.00002 0.00003 0.00000 0.00004 0.00001 0.00034 -0.00032 0.00001 0.00034 -0.00033 0.00000 -0.00005 -0.00003 -0.00006 -0.00004 -0.00017 0.00008 -0.00016 0.00009 -0.00036 0.00037 0.00000 -0.00038 0.00036 -0.00001 -0.00003 0.00008 -0.00003 0.00008 0.00013 -0.00011 0.00013 -0.00011 0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00003 0.00000 0.00001 0.00009 -0.00004 0.00010 -0.00002 -0.00075 -0.00033 0.00011 -0.00145 0.00026 -0.00003 0.00105 0.00000 0.00052 -0.00052 -0.00036 -0.00006 -0.00015 -0.00024 -0.00020 0.00004 -0.00004 -0.00004 -0.00061 -0.00027 -0.00026 -0.00025 0.00088 -0.00138 0.00050 0.00017 -0.00018 0.00001 -0.00087 -0.00104 0.00191 0.00028 -0.00061 0.00023 0.00038 0.00065 -0.00056 -0.00008 -0.00029 -0.00023 0.00052 -0.00101 0.00065 0.00036 -0.00046 0.00125 -0.00079 0.00031 0.00025 -0.00075 0.00057 -0.00018 -0.00022 0.00021 0.00025 -0.00034 0.00048 -0.00030 -0.00030 0.00036 0.00000 0.00019 -0.00016 -0.00043 -0.00010 -0.00026 0.00007 -0.00033 0.00056 0.00012 -0.00053 0.00035 -0.00008 0.00031 0.00038 0.00039 0.00046 0.00223 -0.00103 0.00215 -0.00111 0.00047 -0.00060 -0.00002 0.00055 -0.00052 0.00006 0.00014 -0.00105 0.00025 -0.00094 -0.00169 0.00150 -0.00180 0.00139 0.00001 -0.00006 0.00030 -0.00003 -0.00025 -0.00019 0.00006 0.00012 -0.00068 0.00061 -0.00108 0.00020 -0.00034 0.00017 0.00045 -0.00266 0.00052 -0.00045 0.00083 0.00077 0.00100 -0.00137 -0.00039 -0.00003 0.00063 -0.00017 -0.00135 -0.00004 -0.00020 -0.00020 -0.00069 -0.00030 -0.00029 -0.00049 0.00078 -0.00233 0.00156 -0.00010 0.00024 -0.00014 -0.00091 -0.00131 0.00222 -0.00002 -0.00047 0.00040 0.00007 0.00039 -0.00017 -0.00022 -0.00096 0.00028 0.00067 -0.00114 0.00071 0.00043 -0.00007 0.00151 -0.00145 -0.00029 -0.00034 -0.00081 0.00059 0.00044 0.00039 -0.00006 -0.00003 0.00010 0.00023 -0.00012 -0.00012 0.00032 -0.00002 0.00015 -0.00019 -0.00039 -0.00010 -0.00022 0.00008 0.00001 0.00023 0.00013 -0.00020 0.00003 -0.00008 0.00026 0.00035 0.00033 0.00042 0.00206 -0.00095 0.00199 -0.00102 0.00010 -0.00023 -0.00002 0.00017 -0.00016 0.00005 0.00011 -0.00097 0.00022 -0.00085 -0.00156 0.00138 -0.00167 0.00127 0.00001 -0.00007 0.00029 -0.00002 -0.00024 -0.00016 0.00006 0.00014 -0.00059 0.00057 -0.00098 0.00019 2.39683 2.38423 2.65119 2.61728 2.78150 2.62706 2.67143 2.78933 2.69900 2.68216 1.93676 2.62339 2.57086 2.66211 2.72800 2.05523 2.08366 2.08365 2.07823 2.08201 2.08202 2.08173 1.85474 2.20258 2.22586 2.08633 2.10458 2.09227 2.26800 2.02511 1.99008 1.81180 1.83809 2.29723 2.14787 2.19907 2.13712 1.94699 2.12484 2.24059 1.91775 2.15407 2.11981 2.00930 1.97315 2.13813 2.17191 1.92072 1.92066 1.87693 1.89612 1.92477 1.92478 1.92528 1.92532 1.89873 1.88675 1.91390 1.91388 0.00018 -3.14149 -3.14138 0.00013 -0.00024 3.14154 3.14132 -0.00009 -1.04124 1.04199 -3.14121 2.10039 -2.09956 0.00042 -3.14137 0.00030 0.00030 -3.14122 -3.14014 -0.00066 0.00138 3.14086 1.04478 -1.04425 -3.14132 -2.09674 2.09742 0.00036 -3.14158 -0.00069 0.00008 3.14098 3.14046 0.00093 -0.00120 -3.14073 3.14158 -0.00008 0.00020 -3.14159 3.14146 -0.00006 -0.00006 -3.14159 -0.00046 -3.14130 3.14104 0.00021 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000929 0.000153 0.004964 0.001187 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.429833e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 11 12 12 12 13 13 13 9 10 7 11 13 8 10 12 9 10 15 8 11 8 9 14 16 17 18 19 20 21 1.2685 1.2616 1.4027 1.3864 1.4716 1.3904 1.4132 1.4756 1.4277 1.4201 1.0251 1.3883 1.3601 1.4088 1.4443 1.0876 1.1027 1.1027 1.1001 1.1019 1.1019 1.1019 -DE/DX = -0.0006|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0009|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001 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 7 7 11 8 8 10 9 9 10 8 3 3 8 4 4 6 1 1 5 2 2 4 3 3 6 4 4 4 16 16 17 3 3 3 19 19 20 3 3 3 4 4 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 11 13 13 10 12 12 10 15 15 11 8 9 9 6 7 7 5 7 7 4 5 5 6 14 14 16 17 18 17 18 18 19 20 21 20 21 21 106.2245 126.3323 127.4432 119.5432 120.5702 119.8865 129.9989 116.1054 113.8957 103.8097 105.3419 131.5987 123.0595 125.9752 122.4578 111.567 121.7993 128.3602 109.8405 123.4844 121.4154 115.1001 113.057 122.4191 124.524 110.0658 110.0654 107.5866 108.6059 110.2564 110.2593 110.3142 110.3145 108.7834 108.0899 109.6648 109.6643 -DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-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 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 11 11 13 13 7 7 13 13 7 7 7 11 11 11 10 10 12 12 8 8 12 12 8 8 8 10 10 10 10 10 15 15 9 9 15 15 11 11 8 8 3 3 9 9 3 3 8 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 11 11 11 11 13 13 13 13 13 13 8 8 8 8 10 10 10 10 12 12 12 12 12 12 9 9 9 9 10 10 10 10 8 8 11 11 8 8 8 8 9 9 9 8 9 8 9 6 14 6 14 19 20 21 19 20 21 6 7 6 7 2 5 2 5 16 17 18 16 17 18 1 7 1 7 2 4 2 4 4 7 3 14 4 6 4 6 1 5 1 -0.0082 -179.9934 -179.9965 0.0183 0.0085 180.0025 179.9967 -0.0093 -59.6592 59.6884 -179.9856 120.355 -120.2975 0.0285 -180.0023 -0.003 -0.0019 -180.0026 -180.0345 0.0171 -0.0349 180.0167 59.8553 -59.8175 -179.9827 -120.1443 120.1829 0.0177 -180.0054 0.0162 -0.0078 180.0137 180.0247 -0.0258 0.0271 -180.0233 179.9987 -0.0007 -0.0049 -179.9987 180.0063 0.0057 -0.007 -180.0076 0.0074 -180.016 180.0245 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 172.10049999999995 AuxInfo=1/0/N:13,12,11,7,8,9,10,6,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.2,12.1,13.1/rA:21O1O1NNNN2C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s3;s4s6s7;s1s5s7;s2s4s5;s3s6;s4;s3;s11;s5;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.620388 0.000000 3.030017 5.368357 0.000000 4.132648 2.339298 3.508360 0.000000 2.317836 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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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 1.13244 0.85925 0.96832 0.84984 1.21911 1.14898 1.04112 0.36597 0.27950 0.37582 1.13246 0.85924 0.97120 0.84084 1.04712 1.28992 1.06702 0.21605 0.42620 0.38862 1.15914 0.83098 0.83575 0.66734 0.99659 1.00109 1.12051 0.04138 0.05941 0.39771 1.15911 0.83111 0.82189 0.69110 0.96845 0.96837 1.17562 0.04422 0.07043 0.41944 1.15917 0.83108 0.83129 0.72349 0.97922 0.98977 1.15992 0.06228 0.18993 0.47386 1.15968 0.83036 0.88237 0.72761 0.94352 1.11264 0.90153 -0.05634 0.25089 0.29967 1.17404 0.81403 0.74985 0.30186 0.83111 0.94567 0.92699 -0.06160 -0.03529 0.23405 1.17420 0.81404 0.76548 0.28530 0.86210 0.90754 0.86039 -0.05593 0.07635 0.20796 1.17439 0.81402 0.79149 0.13986 0.85537 0.92202 0.77679 0.09314 0.12840 0.15721 1.17441 0.81441 0.78843 0.13151 0.87356 0.84487 0.80183 0.05978 0.19014 0.15551 1.17432 0.81417 0.77836 0.41623 0.94185 0.83112 0.83498 0.15318 0.10698 0.20531 1.17418 0.81437 0.73647 0.69964 0.92110 0.82317 0.97251 0.17298 0.09663 0.21292 1.17418 0.81439 0.73961 0.69894 0.80835 0.92934 0.98560 0.09921 0.13464 0.22105 0.51425 0.21543 0.48616 0.15344 0.51276 0.23842 0.51274 0.23845 0.50648 0.22348 0.51170 0.22817 0.51170 0.22814 0.51438 0.26271 3.7645 -1.9454 -0.0026 4.2374 -70.9474 -82.0666 -74.3857 -0.8577 0.0009 -0.0039 4.8525 -6.2667 1.4142 -0.8577 0.0009 -0.0039 91.7032 0.9044 0.0023 -26.3857 -29.8329 -0.0109 -2.0673 3.8642 -0.0132 -0.0049 -1732.7598 -1077.8995 -83.1920 22.7503 0.0291 -81.4824 -0.0143 -0.0032 -0.0027 -407.5259 -300.8581 -177.3912 -0.0075 -0.0176 2.2099 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.10049999999995 AuxInfo=1/0/N:13,12,11,7,8,9,10,6,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.2,12.1,13.1/rA:21O1O1NNNN2C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s3;s4s6s7;s1s5s7;s2s4s5;s3s6;s4;s3;s11;s5;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.693419 0.000000 3.163300 5.469276 0.000000 4.208844 2.357137 3.572371 0.000000 2.357168 2.340052 3.728523 2.390903 0.000000 4.756002 4.823787 2.291085 2.475542 4.081488 0.000000 2.443205 4.103914 1.402715 2.453684 2.350353 2.312983 0.000000 3.705800 3.595427 2.235640 1.390416 2.702280 1.388256 1.408819 0.000000 1.268525 3.699008 2.596870 2.943144 1.427720 3.685869 1.444310 2.508142 0.000000 3.707449 1.261589 4.208432 1.413221 1.420067 3.736629 2.843621 2.422441 2.580962 0.000000 4.448375 5.753108 1.386413 3.518853 4.488593 1.360109 2.230802 2.162997 3.656648 4.550830 0.000000 5.684481 2.853602 4.705867 1.475645 3.761465 2.960087 3.800092 2.489540 4.418587 2.500595 4.267405 0.000000 3.222109 6.633239 1.471634 4.953022 4.603470 3.711241 2.565026 3.671676 3.235219 5.382746 2.562956 6.157705 0.000000 5.335898 6.814460 2.172963 4.538062 5.566352 2.170140 3.272036 3.219114 4.664662 5.626469 1.087600 5.125326 2.875118 0.000000 2.552102 2.496792 4.617002 3.292919 1.025097 5.106584 3.287311 3.726476 2.092177 2.060764 5.475604 4.552750 5.319929 6.544017 0.000000 6.152117 3.609665 4.859294 2.123711 4.385997 2.939613 4.132829 2.796445 4.901174 3.223836 4.248809 1.102730 6.309970 4.994108 5.208110 0.000000 6.151891 3.609735 4.858901 2.123702 4.385988 2.939133 4.132619 2.796183 4.901062 3.224058 4.248340 1.102725 6.309604 4.993577 5.208076 1.791080 0.000000 6.104865 2.343340 5.606172 2.090166 3.927774 4.029668 4.543830 3.371960 4.878171 2.518427 5.304125 1.100119 7.021586 6.199671 4.521855 1.807291 1.807319 0.000000 3.002390 6.752797 2.122698 5.277491 4.628283 4.308501 2.894062 4.100098 3.249105 5.540478 3.271613 6.547977 1.101909 3.630532 5.233148 6.865708 6.628663 7.343911 0.000000 3.003382 6.753285 2.122705 5.277631 4.628825 4.308319 2.894247 4.100139 3.249656 5.540768 3.271319 6.548042 1.101912 3.630088 5.233877 6.628891 6.865406 7.344122 1.783944 0.000000 4.322659 7.536595 2.103343 5.669105 5.618235 3.996635 3.432934 4.308982 4.290079 6.275697 2.669950 6.729894 1.101863 2.535763 6.381886 6.781418 6.780883 7.676565 1.801519 1.801516 0.000000 1.3043381 0.7437746 0.4765486 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 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 21 21 21 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 21 21 21 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 21 21 21 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= 23302 LenC2= 4212 LenP2D= 14924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.69D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -639.956279391811 -639.637025994488 0.319253397322 -640.039452205894 -0.402426211405 -640.231178449180 -0.191726243286 -640.232525586996 -0.001347137817 -640.239312979744 -0.006787392748 -640.239625319753 -0.000312340009 -640.239681519971 -0.000056200217 -640.239694838186 -0.000013318216 -640.239695768798 -0.000000930611 -640.239733610519 -0.000037841721 -640.239733595594 0.000000014924 -640.239733790581 -0.000000194986 -640.239733820244 -0.000000029663 -640.239733835736 -0.000000015493 -640.239733837032 -0.000000001295 -640.239733837131 -0.000000000099 -640.239733837136 -0.000000000005 -640.239733837142 -0.000000000005 -640.239733837 19 6.383463648158e+02 -3.112639175677e+03 1.025512969973e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255318. IVT= 84584 IEndB= 84584 NGot= 4160749568 MDV= 4103082439 LenX= 4103082439 LenY= 4103060682 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.48105818e+00 -7.65363008e-01 -1.03668022e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.030571443 0.054202558 -0.000043031 -0.037665619 0.003143381 -0.000039770 0.025451095 -0.009549680 0.000002122 0.000724932 0.013419581 -0.000022859 -0.002035682 -0.006515058 -0.000090438 -0.032299429 -0.028291175 0.000027625 -0.004611304 0.015713223 -0.000069042 -0.033144655 -0.012622447 -0.000065769 -0.015586433 -0.032348951 0.000173589 0.025050984 -0.005090008 0.000114619 0.030278922 -0.000188721 0.000002254 -0.001341339 -0.006553228 -0.000024958 0.003801734 0.006336948 -0.000003528 0.003479148 -0.002418171 -0.000004203 -0.005620750 0.004758519 0.000002402 0.000831813 -0.006090034 0.003151934 0.000840843 -0.006077512 -0.003122618 -0.002491253 0.006969865 0.000004965 0.004759014 0.007364978 -0.001767274 0.004767958 0.007371345 0.001775295 0.004238579 -0.003535414 -0.000001313 0.054202558 0.014369764 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -640.251504464511 -640.251532499412 -0.000028034901 -640.251516765547 0.000015733865 -640.251541480607 -0.000024715059 -640.251542147421 -0.000000666814 -640.251542203520 -0.000000056099 -640.251542222230 -0.000000018710 -640.251542222571 -0.000000000342 -640.251542222726 -0.000000000155 -640.251542222738 -0.000000000012 -640.251542222741 -0.000000000003 -640.251542223 11 6.374727382996e+02 -3.087240886993e+03 1.013374705798e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255318. IVT= 84584 IEndB= 84584 NGot= 4160749568 MDV= 4103082439 LenX= 4103082439 LenY= 4103060682 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= 10731 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 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 -18.754714 -18.751128 -14.094327 -14.073396 -14.057078 -14.019673 -10.050715 -10.032086 -9.993440 -9.987341 -9.963500 -9.960413 -9.936497 -0.993076 -0.972925 -0.959945 -0.902871 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2.360419 1.519082 3.087933 2.220492 2.950799 2.395696 2.340662 3.583689 3.320813 2.114288 2.162425 2.138815 2.211071 2.275573 2.308077 2.427270 2.631031 2.525402 2.654668 3.041154 2.514411 2.713136 2.772536 2.704376 2.845455 2.829186 2.982642 2.638190 2.790624 2.663696 2.827124 2.706269 2.513697 2.779673 2.533442 2.850126 2.754634 2.792763 2.672320 2.723113 2.951981 3.616187 4.014777 3.960945 4.329552 5.142318 5.199336 57.404566 57.401744 57.398130 57.392213 57.392411 57.400031 57.396662 80.075283 80.072117 80.072381 80.069431 105.845573 105.842540 6.374727382996D+02 PT472.600S 2017-04-14T04:08:11.000+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 O O N N N N C C C C C C C H H H H H H H H -0.240338 -0.238676 -0.109892 -0.149715 -0.400007 -0.051928 0.119299 0.102563 0.147312 0.165547 -0.256505 -0.623963 -0.605303 0.270319 0.360405 0.248823 0.248816 0.270041 0.260136 0.260159 0.222908 0.00000 -14.01967 -10.05072 -10.03209 -9.99344 -9.98734 -9.96350 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5PZ 6PX 6PY 6PZ 2 O 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 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 1.13253 0.85917 0.97302 0.86649 1.22297 1.10646 1.04305 0.39173 0.27944 0.38749 1.13252 0.85919 0.97342 0.85492 1.02287 1.28795 1.07036 0.22565 0.43504 0.39815 1.15922 0.83098 0.83346 0.70097 0.97962 0.98667 1.11283 0.07083 0.06667 0.40049 1.15913 0.83109 0.82294 0.69776 0.96632 0.96947 1.16725 0.04582 0.07494 0.41620 1.15921 0.83108 0.83041 0.73646 0.96979 0.98625 1.15405 0.07217 0.19432 0.47457 1.15981 0.83026 0.88847 0.76657 0.92153 1.09030 0.89770 -0.03151 0.25713 0.30976 1.17414 0.81411 0.74688 0.34015 0.80973 0.92439 0.92134 -0.07260 -0.05949 0.24639 1.17426 0.81409 0.76576 0.31364 0.85703 0.89692 0.84552 -0.05270 0.06488 0.21126 1.17449 0.81405 0.78893 0.19382 0.83261 0.90711 0.76599 0.09919 0.10874 0.16740 1.17445 0.81443 0.78927 0.14233 0.86764 0.83822 0.79620 0.05071 0.19022 0.16064 1.17440 0.81421 0.77978 0.42634 0.92598 0.82349 0.82080 0.14093 0.09931 0.21356 1.17423 0.81437 0.73614 0.70853 0.90712 0.82081 0.96741 0.16781 0.09653 0.21509 1.17423 0.81442 0.73816 0.70879 0.79505 0.92170 0.98110 0.10051 0.14098 0.22324 0.51068 0.22025 0.48235 0.15437 0.50892 0.24214 0.50892 0.24213 0.50328 0.22729 0.50737 0.22882 0.50737 0.22886 0.51043 0.26627 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O N N N N C C C C C C C H H H H H H H H -0.262343 -0.260080 -0.141736 -0.150919 -0.408298 -0.090019 0.154967 0.109339 0.147652 0.175893 -0.218792 -0.608040 -0.598172 0.269067 0.363280 0.248938 0.248948 0.269433 0.263810 0.263767 0.223306 0.00000 1.60373400e+00 -8.90994747e-01 4.01056181e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0763 -2.2647 0.0010 4.6631 -70.0749 -82.8554 -75.1059 -0.7010 -0.0016 0.0016 5.9371 -6.8433 0.9062 -0.7010 -0.0016 0.0016 101.7757 -4.6508 -0.0024 -25.5535 -28.8473 0.0049 -2.0537 3.6842 -0.0014 0.0025 -1777.0952 -1122.2975 -84.5992 23.2482 -0.0294 -87.0515 0.0212 -0.0007 0.0144 -415.3229 -311.6133 -183.4367 0.0126 0.0024 1.6816 0 -640.2515422 3.977E-9 3.178E-4 4.4141236,-5.0878534,0.6737297,-0.5211932,-0.0012169,0.0011583 C01 [X(C7H8N4O2)] 1.603734 -0.8909947 0.0004011 @ -0.000350203 -0.000510567 0.000015846 0.000151524 -0.000191757 0.000047006 -0.000180322 -0.001453367 0.000017688 0.000141503 -0.000216502 0.000026909 -0.000893748 0.000018638 0.000040086 -0.000008817 0.000108107 0.000004958 -0.000107427 0.000440143 -0.000002293 -0.000003702 -0.000108215 0.000012458 0.000628840 0.000086940 -0.000038982 0.000163143 0.000707043 -0.000114354 0.000300074 0.001104659 -0.000015469 -0.000222810 -0.000178850 0.000006938 0.000055555 0.000341740 0.000000615 -0.000106297 -0.000115316 0.000000117 0.000296698 -0.000048035 0.000002374 -0.000021625 0.000060349 -0.000014066 -0.000022489 0.000063518 0.000012293 0.000216108 -0.000038388 -0.000002660 0.000027498 -0.000091635 0.000061054 0.000029980 -0.000090515 -0.000060651 -0.000093483 0.000112009 0.000000134 172.10049999999995 AuxInfo=1/0/N:13,12,11,7,8,9,10,6,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.2,12.1,13.1/rA:21O1O1NNNN2C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s3;s4s6s7;s1s5s7;s2s4s5;s3s6;s4;s3;s11;s5;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000005429 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C7H8N4O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 172.10049999999995 0 1 AuxInfo=1/0/N:13,12,11,7,8,9,10,6,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.2,12.1,13.1/rA:21O1O1NNNN2C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s3;s4s6s7;s1s5s7;s2s4s5;s3s6;s4;s3;s11;s5;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10965.inp" -scrdir="/scratch/" chk=000005429-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 000005429 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 14 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 0 0 2 2 2 2 0 0 0 0 0 0 0 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 (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| 0.001458 0.000324 0.005528 0.001715 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -5.880148e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 796.1418753905 146 344 146 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 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 0 172.10049999999995 AuxInfo=1/0/N:13,12,11,7,8,9,10,6,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.2,12.1,13.1/rA:21O1O1NNNN2C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s3;s4s6s7;s1s5s7;s2s4s5;s3s6;s4;s3;s11;s5;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.693419 0.000000 3.163300 5.469275 0.000000 4.208845 2.357137 3.572371 0.000000 2.357168 2.340052 3.728522 2.390904 0.000000 4.756002 4.823786 2.291085 2.475541 4.081488 0.000000 2.443206 4.103913 1.402715 2.453684 2.350353 2.312982 0.000000 3.705801 3.595427 2.235639 1.390416 2.702281 1.388255 1.408819 0.000000 1.268525 3.699008 2.596870 2.943145 1.427720 3.685869 1.444310 2.508142 0.000000 3.707449 1.261589 4.208432 1.413221 1.420067 3.736629 2.843620 2.422441 2.580962 0.000000 4.448375 5.753108 1.386413 3.518854 4.488593 1.360109 2.230802 2.162997 3.656648 4.550831 0.000000 5.684482 2.853602 4.705867 1.475645 3.761465 2.960086 3.800091 2.489541 4.418587 2.500596 4.267405 0.000000 3.222109 6.633239 1.471634 4.953022 4.603470 3.711241 2.565026 3.671676 3.235219 5.382746 2.562956 6.157706 0.000000 5.335899 6.814459 2.172964 4.538062 5.566352 2.170140 3.272036 3.219113 4.664662 5.626468 1.087600 5.125325 2.875119 0.000000 2.552102 2.496791 4.617002 3.292919 1.025097 5.106583 3.287311 3.726476 2.092177 2.060764 5.475604 4.552750 5.319929 6.544017 0.000000 6.152117 3.609665 4.859294 2.123711 4.385997 2.939613 4.132829 2.796445 4.901174 3.223836 4.248809 1.102729 6.309970 4.994107 5.208109 0.000000 6.151891 3.609734 4.858900 2.123702 4.385987 2.939132 4.132618 2.796183 4.901062 3.224057 4.248340 1.102725 6.309604 4.993577 5.208075 1.791080 0.000000 6.104866 2.343340 5.606172 2.090166 3.927774 4.029668 4.543830 3.371960 4.878171 2.518427 5.304126 1.100120 7.021587 6.199671 4.521855 1.807292 1.807320 0.000000 3.002390 6.752797 2.122698 5.277492 4.628283 4.308501 2.894063 4.100098 3.249105 5.540478 3.271614 6.547978 1.101909 3.630533 5.233148 6.865708 6.628663 7.343912 0.000000 3.003382 6.753285 2.122705 5.277631 4.628825 4.308320 2.894247 4.100139 3.249656 5.540768 3.271319 6.548042 1.101912 3.630088 5.233877 6.628891 6.865406 7.344122 1.783944 0.000000 4.322659 7.536594 2.103344 5.669105 5.618235 3.996635 3.432934 4.308982 4.290079 6.275697 2.669950 6.729894 1.101863 2.535764 6.381886 6.781417 6.780883 7.676565 1.801519 1.801515 0.000000 C7H8N4O2 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 0 172.10049999999995 AuxInfo=1/0/N:13,12,11,7,8,9,10,6,5,3,4,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.2,12.1,13.1/rA:21O1O1NNNN2C3C3C3C3C3CCHHHHHHHH/rB:;;;;;s3;s4s6s7;s1s5s7;s2s4s5;s3s6;s4;s3;s11;s5;s12;s12;s12;s13;s13;s13;/rC:;;;;;;;;;;;;;;;;;;;;; 1.3043379 0.7437746 0.4765485 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= 23302 LenC2= 4212 LenP2D= 14924. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.69D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 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= 143 143 143 143 143 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -639.965589887103 -639.537671794104 0.427918092999 -639.981680590867 -0.444008796764 -640.243090817744 -0.261410226877 -640.242832147583 0.000258670161 -640.251086424335 -0.008254276752 -640.251426825686 -0.000340401351 -640.251528417776 -0.000101592090 -640.251547633388 -0.000019215612 -640.251548808334 -0.000001174947 -640.251545372133 0.000003436201 -640.251545167370 0.000000204764 -640.251545521204 -0.000000353834 -640.251545544626 -0.000000023422 -640.251545567782 -0.000000023156 -640.251545570168 -0.000000002385 -640.251545570348 -0.000000000180 -640.251545570374 -0.000000000027 -640.251545570375 -0.000000000001 -640.251545570 19 6.374727608187e+02 -3.087240622028e+03 1.013374440248e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 402653184 MDV= 344986107 LenX= 344986107 LenY= 344964350 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= 10731 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= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 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= 402652824 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177111. 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= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.05D-15 1.52D-09 XBig12= 3.31D+02 1.29D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.05D-15 1.52D-09 XBig12= 1.22D+02 1.83D+00. 63 vectors produced by pass 2 Test12= 7.05D-15 1.52D-09 XBig12= 7.96D-01 1.01D-01. 63 vectors produced by pass 3 Test12= 7.05D-15 1.52D-09 XBig12= 8.87D-04 4.10D-03. 51 vectors produced by pass 4 Test12= 7.05D-15 1.52D-09 XBig12= 3.01D-07 6.11D-05. 13 vectors produced by pass 5 Test12= 7.05D-15 1.52D-09 XBig12= 1.79D-11 5.22D-07. 2 vectors produced by pass 6 Test12= 7.05D-15 1.52D-09 XBig12= 1.26D-15 3.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 318 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 144.024 -0.213 126.055 0.001 -0.003 52.913 276.331 15.761 282.012 0.005 -0.013 81.282 (Enter /mnt/data/applications/G09/g09/l716.exe) PT748.500S 2017-04-14T04:11:28.000+02:00 -18.75472 -18.75113 -14.09433 -14.07339 -14.05708 -14.01968 -10.05071 -10.03209 -9.99345 -9.98734 -9.96350 -9.96041 -9.93649 -0.99308 -0.97293 -0.95995 -0.90287 -0.85939 -0.84019 -0.73445 -0.68381 -0.67043 -0.62935 -0.61023 -0.55656 -0.53663 -0.51641 -0.46555 -0.46053 -0.46004 -0.43286 -0.42390 -0.41476 -0.39296 -0.39052 -0.38233 -0.37706 -0.37063 -0.35705 -0.35068 -0.29434 -0.25975 -0.25531 -0.24862 -0.24469 -0.22127 -0.20602 -0.08183 -0.03460 -0.02144 0.05265 0.06208 0.06507 0.06738 0.07985 0.09150 0.10543 0.10727 0.12642 0.14364 0.15009 0.15673 0.15916 0.16800 0.17685 0.19488 0.19532 0.21102 0.21111 0.22620 0.24756 0.25443 0.26087 0.26899 0.27098 0.28017 0.30457 0.30505 0.31361 0.33001 0.34167 0.35410 0.36673 0.37208 0.37476 0.39679 0.40365 0.42269 0.44074 0.45653 0.46927 0.47985 0.51949 0.52406 0.56155 0.56588 0.57895 0.59413 0.62279 0.63831 0.67529 0.71402 0.73456 0.74070 0.78131 0.78546 0.79936 0.79987 0.83307 0.83720 0.85445 0.86525 0.89364 0.90359 0.93555 0.95890 1.01127 1.02266 1.04466 1.05599 1.06436 1.10473 1.12648 1.14349 1.15860 1.18155 1.23400 1.35448 1.41737 1.43978 1.50520 1.65065 1.71199 22.29007 22.38148 22.46071 22.50995 22.54758 22.55964 22.68109 31.43980 31.46140 31.48089 31.54459 41.53420 41.55409 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 O O N N N N C C C C C C C H H H H H H H H -0.262315 -0.260073 -0.141639 -0.150669 -0.408119 -0.089992 0.155104 0.109066 0.147488 0.175710 -0.218904 -0.608046 -0.598157 0.269108 0.363262 0.248932 0.248941 0.269426 0.263803 0.263760 0.223313 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 N N N N C C C C C C C -0.262315 -0.260073 -0.141639 -0.150669 -0.044857 -0.089992 0.155104 0.109066 0.147488 0.175710 0.050204 0.159253 0.152719 0.00000 1.53876627e+00 -9.98917605e-01 4.01090438e-04 1.44024243e+02 -2.13250207e-01 1.26054772e+02 1.22384299e-03 -3.06255442e-03 5.29126483e+01 -5.3266 -5.2553 -0.0009 -0.0008 -0.0006 8.0124 19.5436 90.1711 102.9996 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 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 16.9526 90.1710 102.9960 116.8222 157.3484 202.0148 206.7314 244.1077 293.7635 352.4474 369.7964 389.2723 430.2476 492.0395 579.5054 598.5665 644.6094 659.0945 695.3940 696.3290 734.5314 753.6810 764.7034 805.4716 907.6693 1004.5562 1051.0445 1111.5949 1125.8142 1132.8773 1159.9952 1174.5332 1211.8910 1269.1575 1294.7726 1325.5433 1359.3756 1362.9029 1405.4382 1424.3727 1455.9941 1457.8295 1477.6284 1481.4615 1486.5094 1515.2227 1568.8171 1644.4411 1658.9859 3007.8495 3011.3699 3098.5814 3109.0255 3122.1608 3136.0233 3239.6316 3527.5154 1.1173 3.3431 1.1485 3.0954 6.6503 3.6525 5.9297 4.6523 3.1082 8.2662 6.9596 6.3446 7.5468 6.0870 9.2557 3.6278 2.9195 5.8665 4.7469 5.5357 3.2396 6.8205 2.8455 1.4671 3.6153 3.8636 1.9494 3.7338 1.3212 1.2969 2.9770 3.1164 2.1412 5.8064 5.9828 3.8204 1.8220 4.4053 2.2006 1.2604 1.6192 1.0388 1.0421 1.2140 1.1655 2.9821 8.3569 8.6217 6.5598 1.0332 1.0329 1.1026 1.1024 1.1031 1.1018 1.0989 1.0769 0.0002 0.0160 0.0072 0.0249 0.0970 0.0878 0.1493 0.1633 0.1580 0.6050 0.5607 0.5665 0.8231 0.8683 1.8314 0.7658 0.7148 1.5015 1.3524 1.5814 1.0298 2.2827 0.9804 0.5608 1.7549 2.2972 1.2688 2.7183 0.9866 0.9807 2.3602 2.5330 1.8528 5.5105 5.9094 3.9550 1.9837 4.8212 2.5610 1.5067 2.0224 1.3008 1.3406 1.5698 1.5174 4.0339 12.1183 13.7366 10.6372 5.5075 5.5190 6.2371 6.2783 6.3356 6.3840 6.7954 7.8950 0.6864 0.2602 0.0220 4.4266 4.3412 11.8406 7.0146 3.0024 0.9931 13.2335 0.0168 4.3276 20.9464 12.5853 3.5412 3.8182 23.2511 7.0544 7.2115 0.5943 30.8319 7.6482 89.0851 29.3318 2.2800 0.9867 14.7594 42.2307 1.0158 0.2805 40.9280 18.6515 74.1295 24.5033 27.6541 29.6134 23.6633 4.1561 60.9270 22.0872 113.9397 16.8464 18.4934 49.7904 23.6894 29.0679 64.7051 529.9929 632.9383 33.5105 26.4676 17.5184 9.7015 9.3971 0.4197 1.4815 68.6468 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.00 0.00 0.05 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 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