Gaussian 09 GINC-KIMIK2020 CBGUSER 000194588 EM64L-G09RevD.01 20-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 206.15489999999988 0 1 AuxInfo=1/0/N:13,14,11,12,7,8,10,9,6,5,2,3,4,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:23SO1O1O1ONCC3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;;s1;s1;;s2s7s8;s5s8;s8;s10;s11;s12s13;s7;s7;s11;s12;s13;s14;s6;s6;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1071.inp" -scrdir="/scratch/" chk=000194588.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 000194588 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 5 5 6 6 7 7 7 8 8 8 10 11 11 12 12 13 13 14 3 4 6 7 9 10 23 21 22 9 15 16 9 10 11 12 13 17 14 18 14 19 20 1.4417 1.4417 1.7326 1.7607 1.2124 1.3739 0.9932 1.0182 1.0182 1.4995 1.1188 1.1188 1.4859 1.4068 1.4116 1.4064 1.3922 1.0984 1.3931 1.0857 1.4023 1.089 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 6 10 1 1 21 1 1 1 9 9 15 9 9 10 2 2 7 5 5 8 8 8 13 10 10 14 11 11 14 12 12 13 1 1 1 1 1 1 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 6 7 6 7 7 23 21 22 22 9 15 16 15 16 16 10 11 11 7 8 8 8 12 12 13 17 17 14 18 18 14 19 19 13 20 20 122.8726 104.8339 110.707 104.8353 110.7066 99.9343 112.1808 117.4902 117.4888 108.3966 113.3612 111.365 111.3633 109.6297 109.6308 100.7717 125.7838 117.0561 117.1601 120.3655 121.4808 118.1537 117.2731 120.4072 122.3197 121.3586 118.131 120.5103 118.7366 120.6886 120.5748 120.0273 120.0124 119.9603 120.3976 119.7629 119.8395 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 4 4 7 7 3 3 3 4 4 4 6 6 6 23 23 1 1 15 15 16 16 10 10 11 11 9 9 11 11 9 9 10 10 5 5 8 8 8 8 17 17 10 10 18 18 11 11 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 21 22 21 22 21 22 9 15 16 9 15 16 9 15 16 8 12 2 8 2 8 2 8 2 7 2 7 5 12 5 12 13 17 13 17 14 18 14 18 14 19 14 19 13 20 13 20 12 20 12 20 131.4131 -0.7919 0.7962 -131.4087 -113.8953 113.8997 -69.874 54.3141 165.938 69.8745 -165.9374 -54.3135 -179.999 -55.811 55.8129 179.9989 -0.001 -0.0057 179.9931 -125.1322 54.8666 125.1192 -54.882 -179.9837 0.0175 0.0133 -179.9855 -0.0055 179.9943 179.9975 -0.0027 -179.9965 0.0035 0.0008 -179.9992 -179.9978 0.0027 0.0024 -179.9971 0.0013 -179.999 -179.9987 0.001 -0.0002 -179.9996 179.9993 -0.0001 -0.0016 179.9979 179.9987 -0.0019 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 121 138 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28761 LenC2= 5129 LenP2D= 17101. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 6.69D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00749 0.00863 0.00878 0.00947 0.01651 0.01906 0.01968 0.02006 0.02037 0.02057 0.02063 0.02085 0.02115 0.02126 0.02148 0.03435 0.04782 0.05422 0.07707 0.08969 0.10435 0.10571 0.12417 0.12679 0.15939 0.16000 0.16000 0.16001 0.16011 0.16022 0.16571 0.17479 0.21694 0.22006 0.22490 0.24439 0.24646 0.25000 0.25179 0.25777 0.26468 0.31693 0.31843 0.32998 0.33873 0.34532 0.34622 0.34957 0.35353 0.38931 0.41253 0.43267 0.44622 0.44850 0.45871 0.46257 0.47289 0.49041 0.50297 0.55874 0.57412 0.97402 0.99766 RFO step: Lambda=-7.10328415D-07. 1 2 0.00129644 0.00000099 0.00001815 0.00001814 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 3.06815 3.06823 3.54233 3.64904 2.38816 2.65354 1.87020 1.95843 1.95839 2.88208 2.07887 2.07886 2.83438 2.69408 2.69267 2.67602 2.65414 2.06910 2.66184 2.07465 2.67818 2.06743 2.06965 2.16090 1.85373 1.92484 1.85339 1.92490 1.67996 1.94192 1.86023 1.86035 1.94801 1.93254 1.81975 1.82010 1.98723 1.98782 1.90171 2.19244 2.03407 2.05668 2.09774 2.10846 2.07698 2.06757 2.10771 2.10791 2.12446 2.03875 2.11998 2.09496 2.09272 2.09551 2.08471 2.09914 2.09933 2.09765 2.08580 2.09974 2.20758 0.12501 -0.12172 -2.20429 -2.09865 2.10196 -1.23150 0.91264 2.90662 1.21677 -2.92227 -0.92830 3.13405 -1.00499 0.98898 -3.13983 0.00116 0.00927 -3.13028 -2.03437 1.10926 2.05374 -1.08581 3.13124 -0.01241 -0.01049 3.12905 -0.00106 3.14115 3.14066 -0.00032 -3.14067 0.00013 0.00081 -3.14158 -3.14124 0.00023 -0.00027 3.14120 -0.00069 3.14086 -3.14146 0.00009 0.00040 -3.14140 -3.14107 0.00032 0.00007 -3.14131 -3.14148 0.00033 -0.00001 0.00000 0.00023 -0.00010 -0.00023 0.00003 0.00004 -0.00022 -0.00022 -0.00024 0.00004 0.00003 -0.00008 -0.00013 0.00003 -0.00002 -0.00006 0.00001 -0.00003 -0.00005 -0.00005 -0.00001 -0.00001 -0.00004 -0.00005 0.00005 -0.00004 0.00004 0.00005 -0.00001 0.00001 0.00001 0.00007 0.00006 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00008 0.00010 -0.00002 0.00007 0.00001 -0.00009 -0.00005 0.00000 0.00005 -0.00001 0.00000 0.00001 -0.00004 0.00003 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00010 0.00010 0.00001 0.00005 -0.00004 -0.00002 -0.00001 -0.00003 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 -0.00026 -0.00013 -0.00024 0.00008 0.00012 0.00003 -0.00049 -0.00049 -0.00006 0.00003 0.00002 0.00004 -0.00004 0.00001 -0.00001 -0.00002 0.00000 -0.00004 0.00002 0.00002 0.00000 -0.00001 -0.00034 0.00032 -0.00011 0.00030 -0.00011 0.00011 -0.00016 0.00057 0.00057 0.00160 0.00032 0.00012 0.00017 -0.00015 -0.00013 -0.00028 0.00009 -0.00008 -0.00001 0.00016 0.00001 -0.00018 0.00009 -0.00007 -0.00001 0.00002 -0.00008 0.00006 0.00005 -0.00004 -0.00001 0.00000 -0.00002 0.00003 -0.00004 -0.00003 0.00006 0.00141 -0.00133 0.00141 -0.00133 0.00141 -0.00133 0.00035 0.00043 0.00024 -0.00036 -0.00029 -0.00048 -0.00001 0.00006 -0.00013 0.00005 -0.00002 0.00035 -0.00015 0.00007 -0.00043 0.00069 0.00020 -0.00027 0.00023 -0.00024 0.00026 -0.00005 0.00001 -0.00008 -0.00002 0.00003 -0.00003 0.00006 0.00000 0.00005 0.00004 -0.00001 -0.00002 -0.00006 -0.00004 0.00000 0.00002 0.00001 0.00000 0.00002 0.00001 0.00002 0.00004 0.00000 0.00002 0.00005 0.00006 0.00113 -0.00033 -0.00027 0.00003 0.00006 -0.00010 -0.00009 -0.00058 0.00008 0.00004 -0.00016 -0.00016 0.00008 -0.00001 -0.00009 0.00002 0.00000 -0.00013 -0.00012 -0.00001 -0.00001 -0.00020 -0.00057 0.00055 -0.00050 0.00047 0.00019 0.00007 0.00003 0.00005 0.00020 0.00022 -0.00028 -0.00014 0.00010 0.00022 -0.00018 -0.00015 0.00025 -0.00010 0.00014 -0.00011 -0.00003 -0.00014 -0.00005 0.00019 -0.00002 0.00000 0.00002 -0.00018 0.00015 0.00003 0.00003 0.00004 -0.00007 0.00007 0.00004 -0.00011 -0.00012 -0.00039 0.00085 0.00058 0.00040 0.00013 -0.00093 -0.00087 -0.00124 -0.00018 -0.00012 -0.00048 -0.00053 -0.00047 -0.00083 -0.00025 0.00017 0.00120 0.00120 0.00135 0.00135 0.00133 0.00132 -0.00038 -0.00038 -0.00062 -0.00061 0.00004 -0.00037 0.00027 -0.00014 0.00008 0.00029 -0.00013 0.00008 -0.00018 -0.00020 0.00025 0.00022 0.00029 0.00012 0.00007 -0.00010 -0.00009 -0.00007 -0.00006 -0.00004 -0.00018 -0.00020 -0.00001 -0.00003 -0.00022 -0.00020 0.00100 -0.00057 -0.00019 0.00014 0.00009 -0.00059 -0.00058 -0.00064 0.00010 0.00005 -0.00012 -0.00020 0.00009 -0.00002 -0.00011 0.00002 -0.00004 -0.00011 -0.00010 -0.00002 -0.00002 -0.00054 -0.00025 0.00044 -0.00020 0.00037 0.00029 -0.00009 0.00066 0.00068 0.00194 0.00053 -0.00015 0.00003 -0.00005 0.00009 -0.00046 -0.00006 0.00017 -0.00011 0.00030 -0.00009 -0.00020 -0.00005 -0.00012 0.00017 0.00000 -0.00008 0.00007 -0.00013 0.00011 0.00002 0.00003 0.00001 -0.00004 0.00004 0.00001 -0.00005 0.00125 -0.00168 0.00222 -0.00071 0.00177 -0.00117 -0.00058 -0.00044 -0.00100 -0.00054 -0.00041 -0.00097 -0.00054 -0.00040 -0.00096 -0.00020 0.00015 0.00155 0.00106 0.00141 0.00092 0.00202 0.00152 -0.00066 -0.00016 -0.00085 -0.00035 -0.00001 -0.00036 0.00019 -0.00016 0.00011 0.00026 -0.00007 0.00008 -0.00012 -0.00016 0.00023 0.00020 0.00023 0.00008 0.00007 -0.00008 -0.00007 -0.00007 -0.00004 -0.00004 -0.00016 -0.00016 -0.00001 -0.00001 3.06793 3.06803 3.54333 3.64847 2.38798 2.65369 1.87029 1.95784 1.95781 2.88144 2.07897 2.07891 2.83427 2.69388 2.69276 2.67600 2.65403 2.06912 2.66180 2.07455 2.67807 2.06742 2.06964 2.16036 1.85348 1.92528 1.85319 1.92527 1.68026 1.94183 1.86089 1.86103 1.94994 1.93308 1.81959 1.82013 1.98717 1.98791 1.90125 2.19238 2.03424 2.05657 2.09804 2.10837 2.07678 2.06752 2.10759 2.10808 2.12447 2.03867 2.12005 2.09483 2.09283 2.09553 2.08474 2.09915 2.09929 2.09769 2.08581 2.09969 2.20883 0.12332 -0.11950 -2.20501 -2.09689 2.10079 -1.23208 0.91220 2.90562 1.21622 -2.92268 -0.92926 3.13351 -1.00540 0.98802 -3.14002 0.00131 0.01082 -3.12923 -2.03296 1.11018 2.05576 -1.08428 3.13058 -0.01257 -0.01134 3.12870 -0.00107 3.14079 3.14085 -0.00048 -3.14056 0.00039 0.00073 -3.14150 -3.14137 0.00007 -0.00004 3.14140 -0.00046 3.14094 -3.14139 0.00001 0.00033 -3.14147 -3.14110 0.00028 -0.00009 -3.14147 -3.14149 0.00032 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000235 0.000060 0.004207 0.001296 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.264890e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 1 2 5 5 6 6 7 7 7 8 8 8 10 11 11 12 12 13 13 14 3 4 6 7 9 10 23 21 22 9 15 16 9 10 11 12 13 17 14 18 14 19 20 1.6236 1.6236 1.8745 1.931 1.2638 1.4042 0.9897 1.0364 1.0363 1.5251 1.1001 1.1001 1.4999 1.4256 1.4249 1.4161 1.4045 1.0949 1.4086 1.0979 1.4172 1.094 1.0952 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 3 3 3 4 4 6 10 1 1 21 1 1 1 9 9 15 9 9 10 2 2 7 5 5 8 8 8 13 10 10 14 11 11 14 12 12 13 1 1 1 1 1 1 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 4 6 7 6 7 7 23 21 22 22 9 15 16 15 16 16 10 11 11 7 8 8 8 12 12 13 17 17 14 18 18 14 19 19 13 20 20 123.8102 106.211 110.2854 106.1914 110.2889 96.2548 111.2639 106.5835 106.5901 111.6126 110.7267 104.2639 104.2841 113.8598 113.8935 108.9598 125.6175 116.5436 117.8389 120.1918 120.8059 119.0022 118.463 120.7626 120.7743 121.7226 116.8117 121.4656 120.0323 119.9039 120.0638 119.4453 120.2718 120.2829 120.1865 119.5074 120.306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 3 3 4 4 7 7 3 3 3 4 4 4 6 6 6 23 23 1 1 15 15 16 16 10 10 11 11 9 9 11 11 9 9 10 10 5 5 8 8 8 8 17 17 10 10 18 18 11 11 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 21 22 21 22 21 22 9 15 16 9 15 16 9 15 16 8 12 2 8 2 8 2 8 2 7 2 7 5 12 5 12 13 17 13 17 14 18 14 18 14 19 14 19 13 20 13 20 12 20 12 126.4852 7.1624 -6.974 -126.2968 -120.2439 120.4333 -70.5597 52.2907 166.537 69.7157 -167.4339 -53.1876 179.5678 -57.5819 56.6644 -179.8988 0.0662 0.5311 -179.352 -116.561 63.5559 117.6709 -62.2122 179.4066 -0.7111 -0.6007 179.2816 -0.0606 179.9744 179.9468 -0.0182 -179.9471 0.0077 0.0462 -179.999 -179.9799 0.013 -0.0157 179.9772 -0.0395 179.958 -179.9922 0.0053 0.0231 -179.989 -179.9698 0.0181 0.0041 -179.9837 -179.9934 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 206.15489999999988 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7.908844 5.075085 2.471349 3.803076 2.829929 1.404509 2.449529 0.000000 7.109179 5.059840 7.653243 7.629800 3.734633 8.081747 5.316944 2.850517 4.347055 2.446640 2.436847 1.408586 1.417230 0.000000 2.446569 3.158737 3.019029 3.777695 2.486925 2.875567 1.100089 2.972064 2.212137 3.125500 4.297218 4.486661 5.367690 5.440750 0.000000 2.446862 3.165089 3.776303 3.026161 2.487103 2.866575 1.100083 2.963281 2.212541 3.116670 4.284967 4.474323 5.352544 5.425583 1.790746 0.000000 5.232863 2.383019 5.510589 5.480701 4.581045 6.813927 4.135135 2.153282 2.614586 3.418743 1.094918 3.910423 2.185621 3.441525 4.669493 4.658566 0.000000 7.072910 5.856913 7.782892 7.771621 2.693733 7.544960 5.142421 3.462526 4.779037 2.181913 3.913801 1.097859 3.444812 2.176883 5.007636 4.996564 5.008246 0.000000 7.490444 4.826902 7.831323 7.798284 5.328074 8.853645 6.028292 3.459837 4.660267 3.923966 2.172271 3.441359 1.094039 2.183851 6.360630 6.344508 2.527574 4.349298 0.000000 8.198928 6.128284 8.732105 8.707063 4.617065 9.128133 6.389384 3.945710 5.442071 3.436121 3.432252 2.168705 2.185072 1.095214 6.471042 6.454941 4.355308 2.498009 2.521586 0.000000 2.386795 5.182954 3.484518 2.687692 5.498392 1.036357 3.501324 6.058032 4.841749 6.349783 7.280666 7.726571 8.503534 8.695562 3.748956 3.305081 7.359443 8.161470 9.431301 9.738768 0.000000 2.386870 5.186459 2.688509 3.483121 5.498705 1.036334 3.502920 6.067534 4.846964 6.357276 7.294704 7.737156 8.519681 8.710151 3.313847 3.740378 7.374284 8.170404 9.449589 9.754520 1.714411 0.000000 5.456402 5.209499 6.302534 6.307580 0.989665 5.516829 3.616402 3.270992 3.951732 1.989769 4.429739 2.504795 4.691556 3.905694 3.303277 3.303110 5.377894 2.316784 5.769423 4.612464 6.131380 6.130757 0.000000 1.4044746 0.3073947 0.2707750 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5671 NPrTT= 28761 LenC2= 5076 LenP2D= 16771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.10D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 162 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1062.24736619103 -1062.13900912977 0.108357061265 -1062.61099577610 -0.471986646332 -1062.64878470554 -0.037788929442 -1062.79417217108 -0.145387465541 -1062.80565189303 -0.011479721946 -1062.80895158011 -0.003299687081 -1062.80922999605 -0.000278415942 -1062.80924479488 -0.000014798828 -1062.80924576639 -0.000000971507 -1062.80916434086 0.000081425522 -1062.80916440916 -0.000000068294 -1062.80916436760 0.000000041562 -1062.80916449459 -0.000000126997 -1062.80916450053 -0.000000005942 -1062.80916450070 -0.000000000165 -1062.80916450074 -0.000000000039 -1062.80916450073 0.000000000005 -1062.80916450 18 1.060644942572e+03 -4.552739199336e+03 1.403769134688e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.30830726e+00 -7.40850899e-01 -2.65656413e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.040885122 -0.031165592 -0.113612977 0.020993222 0.019734948 0.071964084 0.038366749 0.184525202 0.036687769 0.041097511 -0.139997495 0.124838728 0.009269952 -0.007178316 -0.026585632 0.023287684 -0.011258758 -0.042071392 -0.054647552 -0.012370001 -0.043754190 -0.004396491 0.001513350 0.005576361 -0.020217391 -0.014042009 -0.051110686 -0.006002602 -0.000114834 -0.000396320 0.003804250 0.003206053 0.011594874 0.002204697 0.000366265 0.001338460 -0.006053662 0.002423762 0.009140795 -0.013145796 -0.000584748 -0.001649938 0.009816616 -0.001807349 0.009487559 0.009659047 0.006517770 0.007243136 0.000938994 -0.000766763 -0.002789295 -0.002056409 -0.001988008 -0.007231669 -0.002310559 0.000698995 0.002639331 -0.002354878 -0.000190900 -0.000655111 -0.004405852 -0.011775738 0.006650465 -0.004613062 0.013444543 -0.000240092 0.001650651 0.000809623 0.002935742 0.184525202 0.039616897 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1062.88764505380 -1062.88770486728 -0.000059813482 -1062.88767188686 0.000032980420 -1062.88775613887 -0.000084252015 -1062.88776122348 -0.000005084605 -1062.88782887839 -0.000067654908 -1062.88782767342 0.000001204965 -1062.88782912334 -0.000001449922 -1062.88782908292 0.000000040423 -1062.88782912965 -0.000000046730 -1062.88782913805 -0.000000008403 -1062.88782913828 -0.000000000224 -1062.88782913836 -0.000000000086 -1062.88782913840 -0.000000000031 -1062.88782914 14 1.058808547702e+03 -4.470046300881e+03 1.363951761885e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502495. IVT= 103256 IEndB= 103256 NGot= 939524096 MDV= 843350250 LenX= 843350250 LenY= 843322253 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V -88.300029 -18.833098 -18.773627 -18.761185 -18.761173 -14.026278 -10.017624 -10.009838 -9.958693 -9.947500 -9.944189 -9.942287 -9.934250 -9.930172 -7.890621 -5.910390 -5.909205 -5.907608 -1.011600 -0.978059 -0.966977 -0.878713 -0.811565 -0.808456 -0.737886 -0.713156 -0.703103 -0.622863 -0.599016 -0.581162 -0.531185 -0.517201 -0.473577 -0.470652 -0.458972 -0.447577 -0.440519 -0.424353 -0.422709 -0.409798 -0.395345 -0.379438 -0.378693 -0.367741 -0.346595 -0.342630 -0.331500 -0.320125 -0.272782 -0.257714 -0.243884 -0.237019 -0.234113 -0.233945 -0.231314 -0.223020 -0.114405 -0.083221 -0.059815 -0.044656 -0.030269 -0.009804 0.005036 0.025041 0.054148 0.063645 0.082198 0.101172 0.113058 0.117630 0.121888 0.139615 0.149050 0.153182 0.181347 0.187907 0.202465 0.208146 0.238969 0.242358 0.253273 0.266320 0.273424 0.297844 0.298294 0.318014 0.318695 0.327526 0.345165 0.350263 0.358472 0.362536 0.380099 0.384887 0.396137 0.410811 0.427048 0.427228 0.434501 0.447084 0.462927 0.473884 0.480802 0.493103 0.534618 0.547659 0.551051 0.570659 0.578160 0.591321 0.612950 0.631405 0.639934 0.650379 0.684225 0.694721 0.704168 0.719594 0.722386 0.752282 0.773359 0.782578 0.796343 0.820999 0.858038 0.870093 0.891391 0.892625 0.910759 0.926528 0.934249 0.949802 0.977419 0.984704 1.077478 1.101161 1.112248 1.122714 1.135799 1.190865 1.197048 1.269014 1.366636 1.369244 1.429062 1.545148 1.676635 1.697589 5.065322 5.069192 5.110255 7.322815 22.252172 22.473309 22.540023 22.556555 22.604090 22.637122 22.663199 22.743177 31.390265 41.422726 41.434632 41.484067 41.528769 191.548729 121.098411 29.116624 29.116747 29.119076 29.119086 22.047939 15.955868 15.956125 15.952255 15.953383 15.955982 15.954443 15.954447 15.955544 18.407834 17.469943 17.476143 17.477842 2.578308 2.540706 2.649357 2.851067 2.057439 1.579840 1.683729 1.686893 1.767102 2.174932 1.698789 2.040238 1.509409 1.746047 1.545111 1.397476 1.593076 1.486286 1.122039 1.799142 1.912204 1.356816 1.586987 2.272088 2.187748 1.786339 1.685729 1.656969 1.805248 1.463809 1.900315 1.339306 2.156472 2.212593 2.347156 1.728100 2.052639 2.359078 1.803196 3.273246 1.584595 2.894887 1.712264 2.587160 1.799822 2.746040 1.250002 1.611965 1.830842 1.377120 1.240848 1.283900 1.374463 1.935737 1.543881 1.748842 1.760831 1.857535 1.136848 1.152006 1.347214 1.281850 1.476940 1.619643 1.353904 1.301005 2.138789 1.827539 1.450688 1.750021 1.937709 2.020881 1.811529 1.447700 1.670323 1.790565 2.493300 2.154696 2.017327 2.159915 2.156102 2.159852 2.406093 1.641671 1.994305 2.657257 2.395242 2.275140 2.362573 2.328815 2.224888 3.134766 2.362442 2.426269 2.210829 2.644884 2.792824 2.612797 2.397459 2.596587 2.580114 2.611617 2.331804 2.395052 2.784027 2.960777 2.665264 2.859160 3.069112 2.887142 3.085707 2.684864 3.099808 2.965679 3.017245 3.105712 3.121517 2.989194 2.648962 2.687992 3.021844 2.708085 3.368360 2.810058 4.879585 3.377471 2.967829 4.329768 5.177814 5.080627 13.885282 13.876925 13.806437 29.695505 57.411951 57.412000 57.405767 57.405738 57.392878 57.396001 57.390382 57.381428 80.077226 105.857295 105.856134 105.845380 105.843530 495.309882 1.058808547702D+03 PT1313.200S 2017-10-20T22:24:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 S O O O O N C C C C C C C C H H H H H H H H H 1.183497 -0.160328 -0.567594 -0.567580 -0.459647 -0.817208 -0.689155 0.138697 0.207812 0.228261 -0.304878 -0.412712 -0.249946 -0.188953 0.303092 0.303102 0.285045 0.230880 0.243210 0.238825 0.339851 0.339857 0.375871 0.00000 -14.02628 -10.01762 -10.00984 -9.95869 -9.94750 -9.94419 -9.94229 -9.93425 -9.93017 -7.89062 -5.91039 -5.90921 -5.90761 -1.01160 -0.97806 -0.96698 -0.87871 -0.81156 -0.80846 -0.73789 -0.71316 -0.70310 -0.62286 -0.59902 -0.58116 -0.53119 -0.51720 -0.47358 -0.47065 -0.45897 -0.44758 -0.44052 -0.42435 -0.42271 -0.40980 -0.39535 -0.37944 -0.37869 -0.36774 -0.34660 -0.34263 -0.33150 -0.32013 -0.27278 -0.25771 -0.24388 -0.23702 -0.23411 -0.23395 -0.23131 -0.22302 -0.11440 -0.08322 -0.05981 -0.04466 -0.03027 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74107 1.22733 0.97811 1.00521 1.15244 0.57322 1.79792 1.79674 1.79526 0.20999 0.20776 0.20990 0.70144 0.71004 0.67085 0.52380 0.25084 0.44561 1.13257 0.85909 0.98048 0.87318 1.31790 0.96221 1.07539 0.41632 0.33489 0.23700 1.13288 0.85889 0.98026 1.01926 1.22173 0.82545 1.20999 0.50690 0.29158 0.49522 1.13288 0.85889 0.98024 1.01929 1.22131 0.97658 1.05930 0.50675 0.38146 0.40562 1.13229 0.85946 0.94551 0.90409 1.17013 1.28743 1.00280 0.41280 0.50759 0.22906 1.15971 0.83069 0.86163 0.87417 1.05314 0.96198 0.94353 0.42273 0.22819 0.38685 1.17437 0.81388 0.72809 0.81501 0.74503 0.97585 0.92171 0.05860 0.25084 0.14325 1.17431 0.81390 0.74859 0.47066 0.89423 0.82905 0.89817 -0.07039 0.22685 -0.15544 1.17460 0.81380 0.79048 0.34339 0.91750 0.69959 0.85267 0.01029 0.14483 0.05611 1.17447 0.81382 0.77329 0.36874 0.89111 0.80014 0.82779 -0.00984 0.17941 -0.02207 1.17442 0.81399 0.75883 0.55601 0.92636 0.73303 0.93677 0.03166 0.20379 0.16475 1.17432 0.81412 0.74596 0.53165 0.89478 0.81645 0.92614 0.03228 0.26680 0.18256 1.17438 0.81417 0.75211 0.53763 0.92429 0.77771 0.91527 0.04134 0.23097 0.07940 1.17446 0.81412 0.76180 0.52342 0.94684 0.74154 0.90113 0.13325 0.21039 -0.01598 0.49683 0.20200 0.49691 0.20247 0.50746 0.20327 0.51184 0.26423 0.51400 0.24357 0.51437 0.24724 0.48734 0.18538 0.48735 0.18529 0.47813 0.14790 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 S O O O O N C C C C C C C C H H H H H H H H H 1.002467 -0.189040 -0.542154 -0.542311 -0.451156 -0.722629 -0.626627 0.170064 0.196734 0.203124 -0.299612 -0.385060 -0.247261 -0.190953 0.301169 0.300616 0.289273 0.223928 0.242427 0.238400 0.327277 0.327358 0.373968 0.00000 -2.41256920e+00 -7.36030684e-01 -2.55815040e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.1321 -1.8708 -6.5022 9.1313 -76.1830 -97.6918 -87.8411 -5.9407 -12.6997 -0.4484 11.0556 -10.4532 -0.6025 -5.9407 -12.6997 -0.4484 -110.8954 -144.9569 -81.9630 -38.8791 -55.2197 -81.5924 -73.4217 -42.0278 -29.4414 -16.6274 -3496.8451 -439.0343 -711.3021 -136.6484 -288.2826 -99.2334 -110.9403 -4.0906 -81.4045 -849.3757 -787.6111 -198.3695 -26.9544 -45.0840 -12.2377 0 -1062.8878291 6.058E-9 1.148E-4 8.2196042,-7.7716931,-0.4479111,-4.4167396,-9.4419203,-0.3334014 C01 [X(C8H9N1O4S1)] -2.4125692 -0.7360307 -2.5581504 @ -0.000371704 0.000042316 0.000109091 -0.000097365 -0.000010836 -0.000218910 0.000063317 -0.000018718 -0.000001050 0.000060273 0.000021097 0.000008118 0.000069256 0.000000807 0.000025123 0.000569548 -0.000035132 -0.000129566 -0.000099495 0.000057519 0.000290499 0.000085100 -0.000005899 -0.000078456 0.000199678 -0.000069442 0.000031418 -0.000029958 0.000067892 0.000160864 -0.000118611 -0.000015260 0.000002814 -0.000021961 -0.000033917 -0.000077660 0.000034550 -0.000003925 -0.000046080 0.000050034 0.000006082 0.000033170 0.000015864 0.000022205 -0.000036019 -0.000002034 -0.000011137 -0.000045049 0.000008249 0.000007525 0.000002720 0.000010893 0.000006205 0.000045070 0.000001164 -0.000000919 -0.000012449 0.000007680 -0.000000967 0.000004629 -0.000207679 0.000119285 -0.000051150 -0.000201455 -0.000130105 0.000016824 -0.000025343 -0.000014678 -0.000033951 206.15489999999988 AuxInfo=1/0/N:13,14,11,12,7,8,10,9,6,5,2,3,4,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:23SO1O1O1ONCC3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;;s1;s1;;s2s7s8;s5s8;s8;s10;s11;s12s13;s7;s7;s11;s12;s13;s14;s6;s6;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000194588 EM64L-G09RevD.01 20-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C8H9NO4S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 206.15489999999988 0 1 AuxInfo=1/0/N:13,14,11,12,7,8,10,9,6,5,2,3,4,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:23SO1O1O1ONCC3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;;s1;s1;;s2s7s8;s5s8;s8;s10;s11;s12s13;s7;s7;s11;s12;s13;s14;s6;s6;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1645.inp" -scrdir="/scratch/" chk=000194588-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 000194588 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 32 16 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000531 0.000112 0.039071 0.014268 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.676630e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 984.3981077065 166 384 166 56 56 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 206.15489999999988 AuxInfo=1/0/N:13,14,11,12,7,8,10,9,6,5,2,3,4,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:23SO1O1O1ONCC3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;;s1;s1;;s2s7s8;s5s8;s8;s10;s11;s12s13;s7;s7;s11;s12;s13;s14;s6;s6;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.932277 0.000000 1.623597 3.263355 0.000000 1.623638 3.256748 2.864610 0.000000 4.575473 4.229377 5.420989 5.424490 0.000000 1.874523 4.665581 2.801646 2.801322 4.857947 0.000000 1.930989 2.421093 2.922101 2.922197 2.686138 2.833951 0.000000 4.282415 2.405879 4.879070 4.863335 2.431543 5.439514 2.606511 0.000000 2.852943 1.263761 3.480073 3.471512 2.968409 4.240055 1.525133 1.499891 0.000000 4.981564 3.728516 5.695347 5.685613 1.404196 5.713193 3.074620 1.425647 2.602448 0.000000 5.324094 2.790310 5.743448 5.717455 3.720410 6.694734 3.882837 1.424899 2.488000 2.441328 0.000000 6.391518 4.875734 7.052887 7.037850 2.451774 7.101887 4.490321 2.470564 3.882878 1.416088 2.815942 0.000000 6.655899 4.194578 7.084778 7.056343 4.234052 7.908845 5.075085 2.471349 3.803077 2.829929 1.404509 2.449529 0.000000 7.109179 5.059840 7.653243 7.629801 3.734633 8.081748 5.316944 2.850518 4.347055 2.446640 2.436848 1.408586 1.417230 0.000000 2.446569 3.158738 3.019029 3.777696 2.486925 2.875568 1.100088 2.972064 2.212136 3.125500 4.297218 4.486661 5.367690 5.440749 0.000000 2.446862 3.165089 3.776304 3.026161 2.487104 2.866576 1.100084 2.963281 2.212541 3.116670 4.284967 4.474324 5.352544 5.425583 1.790746 0.000000 5.232862 2.383019 5.510589 5.480701 4.581045 6.813927 4.135136 2.153282 2.614586 3.418742 1.094918 3.910423 2.185621 3.441525 4.669493 4.658566 0.000000 7.072910 5.856913 7.782892 7.771622 2.693733 7.544961 5.142421 3.462527 4.779038 2.181914 3.913802 1.097860 3.444812 2.176884 5.007636 4.996564 5.008246 0.000000 7.490443 4.826902 7.831323 7.798285 5.328074 8.853646 6.028292 3.459837 4.660267 3.923966 2.172272 3.441359 1.094039 2.183852 6.360631 6.344508 2.527574 4.349299 0.000000 8.198927 6.128284 8.732105 8.707063 4.617065 9.128134 6.389384 3.945710 5.442071 3.436120 3.432252 2.168705 2.185072 1.095213 6.471041 6.454941 4.355308 2.498009 2.521586 0.000000 2.386795 5.182954 3.484517 2.687692 5.498392 1.036357 3.501324 6.058032 4.841748 6.349783 7.280666 7.726571 8.503534 8.695561 3.748956 3.305081 7.359443 8.161470 9.431300 9.738768 0.000000 2.386871 5.186459 2.688510 3.483121 5.498706 1.036334 3.502919 6.067534 4.846964 6.357276 7.294704 7.737156 8.519681 8.710151 3.313847 3.740378 7.374284 8.170404 9.449589 9.754520 1.714411 0.000000 5.456402 5.209499 6.302534 6.307581 0.989665 5.516829 3.616402 3.270993 3.951732 1.989769 4.429739 2.504795 4.691556 3.905694 3.303277 3.303110 5.377894 2.316784 5.769424 4.612464 6.131380 6.130757 0.000000 C8H9NO4S 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 0 206.15489999999988 AuxInfo=1/0/N:13,14,11,12,7,8,10,9,6,5,2,3,4,1/E:(12,13)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,11.1,12.1,13.1/rA:23SO1O1O1ONCC3C3C3C3C3C3C3HHHHHHHHH/rB:;s1;s1;;s1;s1;;s2s7s8;s5s8;s8;s10;s11;s12s13;s7;s7;s11;s12;s13;s14;s6;s6;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.4044743 0.3073947 0.2707749 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= 5671 NPrTT= 28761 LenC2= 5076 LenP2D= 16771. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 7.10D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 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= 161 162 162 162 162 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -1062.28045311902 -1061.71911142023 0.561341698782 -1062.34281907292 -0.623707652682 -1062.38432555881 -0.041506485895 -1062.87442633782 -0.490100779006 -1062.87423709244 0.000189245373 -1062.88634796060 -0.012110868152 -1062.88763557812 -0.001287617526 -1062.88773930807 -0.000103729950 -1062.88775760171 -0.000018293638 -1062.88776000488 -0.000002403173 -1062.88779076503 -0.000030760143 -1062.88778998411 0.000000780917 -1062.88779087207 -0.000000887958 -1062.88779099477 -0.000000122703 -1062.88779106799 -0.000000073222 -1062.88779107672 -0.000000008724 -1062.88779107812 -0.000000001406 -1062.88779107819 -0.000000000066 -1062.88779107819 -0.000000000007 -1062.88779108 20 1.058808770684e+03 -4.470046646707e+03 1.363951977239e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502767. IVT= 103528 IEndB= 103528 NGot= 939524096 MDV= 843349978 LenX= 843349978 LenY= 843321981 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523696 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98406245. 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= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.56D-15 1.39D-09 XBig12= 3.78D+02 1.06D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.56D-15 1.39D-09 XBig12= 2.01D+02 4.50D+00. 69 vectors produced by pass 2 Test12= 8.56D-15 1.39D-09 XBig12= 6.86D-01 1.73D-01. 69 vectors produced by pass 3 Test12= 8.56D-15 1.39D-09 XBig12= 5.23D-04 2.35D-03. 60 vectors produced by pass 4 Test12= 8.56D-15 1.39D-09 XBig12= 1.25D-07 3.71D-05. 13 vectors produced by pass 5 Test12= 8.56D-15 1.39D-09 XBig12= 1.84D-11 4.47D-07. 3 vectors produced by pass 6 Test12= 8.56D-15 1.39D-09 XBig12= 1.75D-15 4.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 352 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 134.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.870 -0.716 136.693 0.408 -0.055 80.297 317.498 24.287 334.050 1.688 -0.300 193.791 (Enter /mnt/data/applications/G09/g09/l716.exe) PT946S 2017-10-20T22:28:11.000+02:00 -88.30003 -18.83310 -18.77363 -18.76118 -18.76117 -14.02627 -10.01762 -10.00984 -9.95870 -9.94749 -9.94418 -9.94228 -9.93424 -9.93017 -7.89062 -5.91039 -5.90920 -5.90761 -1.01160 -0.97806 -0.96697 -0.87871 -0.81156 -0.80845 -0.73788 -0.71316 -0.70310 -0.62286 -0.59902 -0.58116 -0.53118 -0.51720 -0.47358 -0.47065 -0.45897 -0.44757 -0.44052 -0.42435 -0.42271 -0.40980 -0.39534 -0.37944 -0.37869 -0.36774 -0.34659 -0.34263 -0.33150 -0.32012 -0.27278 -0.25772 -0.24388 -0.23701 -0.23411 -0.23394 -0.23131 -0.22302 -0.11440 -0.08322 -0.05981 -0.04465 -0.03027 -0.00980 0.00503 0.02504 0.05415 0.06365 0.08220 0.10117 0.11306 0.11763 0.12189 0.13962 0.14905 0.15318 0.18134 0.18792 0.20247 0.20816 0.23896 0.24239 0.25328 0.26630 0.27342 0.29786 0.29830 0.31802 0.31869 0.32751 0.34517 0.35026 0.35848 0.36254 0.38010 0.38501 0.39616 0.41082 0.42705 0.42722 0.43451 0.44709 0.46293 0.47388 0.48079 0.49311 0.53462 0.54768 0.55105 0.57066 0.57814 0.59132 0.61296 0.63141 0.63990 0.65039 0.68422 0.69473 0.70417 0.71959 0.72241 0.75229 0.77336 0.78257 0.79635 0.82099 0.85807 0.87009 0.89139 0.89263 0.91077 0.92653 0.93424 0.94980 0.97741 0.98470 1.07748 1.10120 1.11225 1.12271 1.13582 1.19087 1.19704 1.26901 1.36663 1.36924 1.42906 1.54515 1.67662 1.69757 5.06536 5.06918 5.11026 7.32282 22.25218 22.47331 22.54003 22.55656 22.60409 22.63713 22.66321 22.74318 31.39027 41.42273 41.43464 41.48406 41.52877 191.54873 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 S O O O O N C C C C C C C C H H H H H H H H H 1.002480 -0.189027 -0.542147 -0.542302 -0.451119 -0.722619 -0.626635 0.170396 0.196712 0.202844 -0.299800 -0.384995 -0.247286 -0.190970 0.301164 0.300626 0.289317 0.223925 0.242424 0.238407 0.327270 0.327357 0.373979 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S O O O O N C C C C C C C C 1.002480 -0.189027 -0.542147 -0.542302 -0.077140 -0.067991 -0.024845 0.170396 0.196712 0.202844 -0.010483 -0.161070 -0.004862 0.047437 0.00000 2.43882128e+00 2.63773853e+00 2.18544702e-02 1.85870096e+02 -7.16351175e-01 1.36692581e+02 4.08190672e-01 -5.50421625e-02 8.02970826e+01 -7.7338 -6.5326 -3.8672 -0.0032 -0.0018 -0.0017 13.0423 42.1092 84.0660 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.0346 42.1060 84.0649 92.9503 125.7180 156.5557 168.1499 191.1556 230.7537 239.1238 265.0941 274.8043 301.7261 352.5196 377.6064 381.7496 409.5903 480.5863 511.0919 514.0256 534.8025 567.3564 592.6869 661.1087 725.0569 750.9072 765.3180 808.6387 825.0872 845.9165 851.2978 870.6964 926.1564 966.8197 991.3021 1002.5397 1045.4836 1055.4975 1076.5673 1137.7607 1150.8383 1174.4033 1188.6343 1240.5652 1273.2376 1296.7206 1353.3801 1394.5245 1435.0230 1481.3079 1534.6270 1563.0039 1596.8500 1613.3800 3066.8927 3117.3046 3147.0218 3150.5343 3157.7449 3175.9243 3338.0390 3498.6341 3575.3968 6.5552 6.7366 6.0330 4.8983 5.2909 11.1460 1.6254 6.4269 3.5168 3.0745 8.0356 2.2329 11.1096 6.7866 8.3006 1.1284 3.1559 6.5746 5.4498 3.0880 6.8369 2.7429 5.9115 5.8764 3.3356 6.4294 1.3090 3.6566 5.8016 1.9745 1.5650 2.2001 2.4693 1.3587 4.3304 1.3441 2.0427 1.4773 2.1494 1.2462 1.2866 1.0917 1.6350 2.5881 1.9182 1.6204 1.1179 7.4573 2.5151 2.4605 1.0997 8.2962 6.6969 6.7695 1.0583 1.0893 1.0885 1.1059 1.0933 1.1003 1.0419 1.0985 1.0660 0.0007 0.0070 0.0251 0.0249 0.0493 0.1610 0.0271 0.1384 0.1103 0.1036 0.3327 0.0993 0.5959 0.4969 0.6973 0.0969 0.3119 0.8947 0.8387 0.4807 1.1521 0.5202 1.2235 1.5132 1.0331 2.1360 0.4517 1.4088 2.3270 0.8325 0.6682 0.9827 1.2480 0.7483 2.5072 0.7960 1.3155 0.9697 1.4677 0.9505 1.0039 0.8871 1.3610 2.3468 1.8322 1.6054 1.2065 8.5445 3.0516 3.1810 1.5259 11.9412 10.0613 10.3819 5.8646 6.2367 6.3514 6.4677 6.4228 6.5390 6.8400 7.9221 8.0286 1.0296 0.7561 1.4177 1.2985 0.0313 0.4880 48.8542 1.5186 9.0152 0.1004 16.4871 2.7180 10.6469 3.3325 85.6869 136.0228 0.2277 175.5748 7.9212 14.9985 1.3690 0.1826 13.3263 4.1925 1.3177 1.0840 99.6397 13.7125 20.7695 158.0025 1.2921 7.9741 56.3401 1.0643 49.6645 0.3712 1.5690 24.5650 102.9053 15.0111 50.1409 19.7638 60.5351 6.8804 32.0070 143.1794 31.4909 19.1471 95.2375 14.9469 37.2200 82.6640 44.8832 69.9005 3.2703 9.9107 8.2967 1.7101 1.7318 20.9496 19.6547 18.5972 49.5499 16 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 0.00 0.00 0.03 0.00 0.00 -0.27 -0.17 0.07 0.04 0.17 -0.07 0.04 0.00 0.00 -0.24 0.00 0.00 0.20 0.00 0.00 -0.14 0.00 0.00 -0.04 0.00 0.00 -0.17 0.00 0.00 -0.07 0.00 0.00 0.11 0.00 0.00 0.06 0.00 0.00 0.24 0.00 0.00 0.22 -0.07 -0.05 -0.19 0.07 0.05 -0.19 0.00 0.00 0.12 0.00 0.00 0.04 0.00 0.00 0.36 0.00 0.00 0.32 0.11 -0.04 0.28 -0.10 0.03 0.28 0.00 0.00 -0.26 0.00 0.00 0.02 0.00 0.00 -0.13 -0.13 -0.24 0.16 0.13 0.23 0.16 0.00 0.00 0.18 0.00 0.00 -0.20 0.00 0.00 -0.17 0.00 0.00 -0.07 0.00 0.00 -0.12 0.00 0.00 0.10 0.00 0.00 -0.16 0.00 0.00 0.18 0.00 0.00 -0.10 0.00 0.00 0.08 -0.05 -0.09 -0.24 0.04 0.09 -0.24 0.00 0.00 -0.29 0.00 0.00 0.32 0.00 0.00 -0.18 0.00 0.00 0.15 0.07 0.15 -0.16 -0.07 -0.15 -0.16 0.00 0.00 0.31 -0.03 0.03 0.00 0.09 -0.20 0.01 -0.15 0.08 0.01 -0.14 0.07 -0.01 -0.15 -0.09 0.00 0.26 0.19 0.00 0.04 -0.18 -0.01 0.02 -0.08 0.00 0.04 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