Gaussian 09 GINC-KIMIK2131 CBGUSER 000075451 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 154.10179999999997 0 1 AuxInfo=1/0/N:7,8,4,9,10,6,5,11,12,3,1,2/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:23OO1NCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s7;s8;s3s9s10;s1s2s6;s4;s4;s6;s6;s7;s8;s9;s10;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4845.inp" -scrdir="/scratch/" chk=000075451.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 000075451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 12 23 12 11 21 22 5 6 13 14 7 8 12 15 16 9 17 10 18 11 19 11 20 1.3557 0.981 1.2245 1.4103 1.0113 1.0113 1.4913 1.5333 1.0987 1.0986 1.3948 1.3949 1.5096 1.0958 1.0959 1.3947 1.0868 1.3949 1.0869 1.395 1.0871 1.3949 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 11 11 21 5 5 5 6 6 13 4 4 7 4 4 4 12 12 15 5 5 9 5 5 10 7 7 11 8 8 11 3 3 9 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 23 21 22 22 6 13 14 13 14 14 7 8 8 12 15 16 15 16 16 9 17 17 10 18 18 11 19 19 11 20 20 9 10 10 2 6 6 111.933 120.0355 120.0406 119.9238 113.7295 109.4412 109.2502 109.6199 109.6812 104.7305 119.9941 119.9984 120.0074 111.6634 110.1052 109.9454 108.0845 108.2862 108.6771 119.9921 120.7048 119.3031 120.0008 120.6985 119.3006 120.0116 119.3042 120.6842 119.9979 119.3097 120.6924 120.002 120.0078 119.9902 123.2753 112.9017 123.809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 21 21 22 22 6 6 13 13 14 14 5 5 5 13 13 13 14 14 14 4 4 8 8 4 4 7 7 4 4 15 15 16 16 5 5 17 17 5 5 18 18 7 7 19 19 8 8 20 20 1 1 3 3 3 3 4 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 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 11 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 2 6 9 10 9 10 7 8 7 8 7 8 12 15 16 12 15 16 12 15 16 9 17 9 17 10 18 10 18 1 2 1 2 1 2 11 19 11 19 11 20 11 20 3 10 3 10 3 9 3 9 0.4954 179.1796 179.96 -0.044 0.0517 -179.9523 -89.9547 89.9959 33.0101 -147.0393 147.1445 -32.9049 -178.5241 -58.4524 61.2576 58.6091 178.6808 -61.6092 -55.8597 64.212 -176.078 179.9611 0.0877 0.0105 -179.8629 -179.9528 -0.0837 -0.0022 179.8669 -178.0575 0.6185 60.6908 -120.6332 -56.8708 121.8052 -0.0121 -179.9661 179.8631 -0.091 -0.0044 179.9648 -179.8754 0.0938 -179.9985 0.0055 -0.0451 179.9589 -179.9932 0.0028 0.038 -179.966 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 4465 NPrTT= 22863 LenC2= 4097 LenP2D= 14240. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.26D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00323 0.00639 0.00880 0.01554 0.01555 0.01618 0.01967 0.02124 0.02153 0.02156 0.02157 0.02157 0.02157 0.02160 0.02275 0.03630 0.04233 0.04572 0.05124 0.05510 0.09251 0.09624 0.12763 0.13267 0.14090 0.15999 0.15999 0.16000 0.16000 0.16007 0.16222 0.21403 0.22000 0.22111 0.22844 0.23095 0.24095 0.24982 0.25000 0.26803 0.29484 0.30349 0.33826 0.33879 0.33997 0.34165 0.34538 0.35155 0.35181 0.35190 0.35479 0.40527 0.42113 0.42694 0.44055 0.45664 0.45757 0.45793 0.46468 0.46488 0.50955 0.52371 0.86300 RFO step: Lambda=-3.07936038D-06. 1 2 3 0.00123272 0.00000128 0.00000000 0.00000068 0.00000017 0.00000017 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 2.65545 1.88271 2.36533 2.64116 1.91866 1.91865 2.87534 2.92623 2.08899 2.08881 2.68072 2.68090 2.86434 2.09222 2.09183 2.66208 2.07491 2.66204 2.07490 2.69334 2.07372 2.69336 2.07372 1.90366 2.10922 2.10933 2.06462 1.94753 1.93172 1.93288 1.89682 1.89699 1.85506 2.11702 2.11769 2.04796 1.97357 1.93325 1.93561 1.88838 1.88938 1.83782 2.12577 2.08179 2.07559 2.12552 2.08218 2.07545 2.10181 2.09407 2.08728 2.10203 2.09395 2.08718 2.11010 2.10979 2.06328 2.12188 1.93954 2.22176 0.00135 -3.13926 -3.13549 0.00044 0.00056 3.13650 -1.55098 1.55507 0.56372 -2.61341 2.61648 -0.56065 -3.13537 -1.01234 1.02175 1.01294 3.13597 -1.11313 -0.99891 1.12411 -3.12498 3.10546 -0.04548 -0.00195 3.13029 -3.10523 0.04551 0.00218 -3.13028 -3.11815 0.02450 1.01695 -2.12358 -0.96632 2.17633 -0.00073 3.13372 -3.13301 0.00144 0.00029 -3.13449 3.13278 -0.00200 3.13928 0.00320 0.00479 -3.13129 -3.13906 -0.00298 -0.00425 3.13183 0.00068 -0.00023 -0.00094 0.00022 0.00000 0.00000 -0.00005 0.00012 0.00004 0.00006 0.00005 0.00003 -0.00032 -0.00002 -0.00002 0.00020 -0.00006 0.00020 -0.00006 -0.00011 0.00000 -0.00011 0.00000 -0.00026 -0.00001 -0.00002 0.00003 0.00002 -0.00001 -0.00003 0.00002 0.00004 -0.00006 -0.00007 -0.00004 0.00011 -0.00004 -0.00002 -0.00003 0.00002 0.00003 0.00004 -0.00009 0.00007 0.00003 -0.00010 0.00007 0.00003 -0.00003 -0.00001 0.00004 -0.00002 -0.00002 0.00004 -0.00006 -0.00006 0.00013 0.00022 -0.00028 0.00006 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00004 0.00006 -0.00005 -0.00004 0.00000 -0.00001 0.00001 -0.00002 -0.00004 -0.00001 0.00001 0.00000 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00005 0.00004 -0.00003 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00027 -0.00007 -0.00040 0.00020 -0.00004 -0.00004 -0.00010 -0.00020 -0.00017 -0.00017 -0.00021 -0.00021 -0.00017 -0.00010 -0.00012 -0.00005 -0.00015 -0.00005 -0.00015 -0.00026 -0.00012 -0.00026 -0.00012 0.00013 0.00004 0.00004 -0.00009 0.00029 0.00011 0.00005 -0.00019 -0.00015 -0.00014 -0.00006 -0.00003 0.00008 0.00031 -0.00031 -0.00034 0.00008 0.00005 0.00022 -0.00008 0.00003 0.00005 -0.00008 0.00003 0.00005 0.00005 0.00001 -0.00006 0.00005 0.00001 -0.00006 0.00001 0.00001 -0.00002 -0.00038 0.00035 0.00003 -0.00018 0.00016 0.00001 0.00008 -0.00009 -0.00001 0.00006 0.00000 0.00010 0.00003 0.00003 -0.00004 -0.00032 -0.00023 -0.00035 -0.00052 -0.00042 -0.00055 -0.00017 -0.00008 -0.00020 -0.00011 -0.00007 -0.00005 -0.00001 0.00011 0.00007 0.00005 0.00000 -0.00008 0.00029 0.00005 0.00042 -0.00027 0.00009 -0.00004 0.00006 -0.00008 0.00002 0.00004 -0.00006 0.00009 -0.00002 0.00020 0.00013 0.00010 0.00003 -0.00020 -0.00013 -0.00010 -0.00002 0.00175 -0.00040 -0.00096 0.00034 0.00003 0.00003 -0.00019 0.00054 0.00018 0.00022 0.00019 0.00014 -0.00126 0.00001 -0.00001 0.00040 -0.00013 0.00041 -0.00012 -0.00014 0.00006 -0.00015 0.00005 -0.00215 -0.00003 -0.00004 0.00006 0.00010 0.00005 -0.00015 0.00035 0.00049 -0.00086 -0.00028 -0.00015 0.00046 -0.00037 -0.00015 -0.00018 0.00011 0.00014 0.00054 -0.00033 0.00029 0.00004 -0.00034 0.00030 0.00004 -0.00012 -0.00008 0.00020 -0.00010 -0.00008 0.00018 -0.00022 -0.00022 0.00043 0.00086 -0.00134 0.00048 -0.00009 0.00006 0.00068 0.00056 -0.00063 -0.00075 -0.00006 0.00084 0.00048 0.00138 -0.00065 0.00025 -0.00135 -0.00158 -0.00112 -0.00171 -0.00194 -0.00148 -0.00114 -0.00137 -0.00092 0.00098 0.00060 0.00012 -0.00026 -0.00097 -0.00063 -0.00011 0.00023 0.00058 0.00075 0.00094 0.00111 0.00020 0.00036 -0.00024 -0.00032 0.00014 0.00006 0.00022 0.00031 -0.00012 -0.00003 0.00021 0.00033 0.00029 0.00041 -0.00020 -0.00032 -0.00029 -0.00041 0.00202 -0.00047 -0.00136 0.00054 -0.00001 -0.00001 -0.00029 0.00034 0.00001 0.00005 -0.00002 -0.00007 -0.00143 -0.00010 -0.00014 0.00034 -0.00028 0.00036 -0.00027 -0.00040 -0.00006 -0.00041 -0.00006 -0.00203 0.00002 0.00000 -0.00002 0.00038 0.00016 -0.00010 0.00017 0.00034 -0.00099 -0.00034 -0.00018 0.00054 -0.00006 -0.00046 -0.00053 0.00019 0.00018 0.00076 -0.00041 0.00032 0.00009 -0.00043 0.00033 0.00009 -0.00007 -0.00007 0.00014 -0.00004 -0.00008 0.00012 -0.00021 -0.00020 0.00041 0.00048 -0.00099 0.00051 -0.00027 0.00023 0.00069 0.00064 -0.00072 -0.00077 0.00000 0.00084 0.00058 0.00142 -0.00062 0.00022 -0.00167 -0.00180 -0.00147 -0.00222 -0.00236 -0.00203 -0.00132 -0.00145 -0.00112 0.00087 0.00053 0.00007 -0.00026 -0.00086 -0.00056 -0.00006 0.00023 0.00051 0.00104 0.00100 0.00153 -0.00008 0.00045 -0.00028 -0.00025 0.00006 0.00008 0.00026 0.00024 -0.00003 -0.00005 0.00041 0.00046 0.00039 0.00043 -0.00040 -0.00045 -0.00038 -0.00043 2.65748 1.88224 2.36397 2.64170 1.91865 1.91864 2.87504 2.92656 2.08899 2.08887 2.68070 2.68083 2.86291 2.09212 2.09169 2.66242 2.07464 2.66240 2.07463 2.69294 2.07367 2.69295 2.07366 1.90163 2.10923 2.10933 2.06460 1.94791 1.93187 1.93277 1.89698 1.89733 1.85407 2.11668 2.11751 2.04850 1.97351 1.93279 1.93509 1.88857 1.88956 1.83858 2.12536 2.08211 2.07567 2.12509 2.08252 2.07554 2.10174 2.09400 2.08742 2.10199 2.09387 2.08730 2.10989 2.10959 2.06369 2.12235 1.93855 2.22228 0.00108 -3.13903 -3.13481 0.00108 -0.00016 3.13573 -1.55098 1.55591 0.56430 -2.61200 2.61586 -0.56044 -3.13704 -1.01414 1.02028 1.01071 3.13360 -1.11516 -1.00023 1.12266 -3.12610 3.10633 -0.04495 -0.00188 3.13003 -3.10608 0.04494 0.00211 -3.13005 -3.11764 0.02554 1.01795 -2.12206 -0.96640 2.17678 -0.00101 3.13347 -3.13295 0.00153 0.00055 -3.13425 3.13275 -0.00205 3.13969 0.00365 0.00518 -3.13085 -3.13946 -0.00343 -0.00464 3.13140 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000935 0.000133 0.005176 0.001232 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.742414e-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 R23 1 1 2 3 3 3 4 4 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 12 23 12 11 21 22 5 6 13 14 7 8 12 15 16 9 17 10 18 11 19 11 20 1.4052 0.9963 1.2517 1.3976 1.0153 1.0153 1.5216 1.5485 1.1054 1.1054 1.4186 1.4187 1.5157 1.1072 1.1069 1.4087 1.098 1.4087 1.098 1.4253 1.0974 1.4253 1.0974 -DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = -0.0009|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 12 11 11 21 5 5 5 6 6 13 4 4 7 4 4 4 12 12 15 5 5 9 5 5 10 7 7 11 8 8 11 3 3 9 1 1 2 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 23 21 22 22 6 13 14 13 14 14 7 8 8 12 15 16 15 16 16 9 17 17 10 18 18 11 19 19 11 20 20 9 10 10 2 6 6 109.0715 120.8493 120.8559 118.294 111.585 110.6792 110.7456 108.6796 108.6898 106.2871 121.2963 121.3346 117.3393 113.0775 110.7669 110.9023 108.1962 108.2535 105.2993 121.7977 119.2779 118.9223 121.783 119.3004 118.9146 120.4248 119.9815 119.5924 120.4377 119.9745 119.5867 120.9 120.882 118.2172 121.5745 111.1277 127.2978 -DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0001 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 23 23 21 21 22 22 6 6 13 13 14 14 5 5 5 13 13 13 14 14 14 4 4 8 8 4 4 7 7 4 4 15 15 16 16 5 5 17 17 5 5 18 18 7 7 19 19 8 8 20 1 1 3 3 3 3 4 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 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 12 12 11 11 11 11 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 12 12 12 12 12 12 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 2 6 9 10 9 10 7 8 7 8 7 8 12 15 16 12 15 16 12 15 16 9 17 9 17 10 18 10 18 1 2 1 2 1 2 11 19 11 19 11 20 11 20 3 10 3 10 3 9 3 0.0771 -179.8663 -179.6506 0.0252 0.0323 179.7081 -88.8644 89.0991 32.2989 -149.7376 149.9134 -32.1231 -179.6434 -58.0029 58.5419 58.0371 179.6776 -63.7776 -57.2336 64.407 -179.0483 177.9299 -2.6056 -0.112 179.3526 -177.9163 2.6073 0.1248 -179.3516 -178.6569 1.4036 58.267 -121.6724 -55.3663 124.6943 -0.042 179.5491 -179.5085 0.0827 0.0165 -179.5932 179.4949 -0.1148 179.8673 0.1832 0.2746 -179.4096 -179.855 -0.1707 -0.2437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13229 0.85944 0.95211 0.86477 1.02330 1.26735 1.18872 0.20491 0.50745 0.39244 1.13248 0.85922 0.97469 0.83995 1.29222 1.01392 1.09369 0.40992 0.36800 0.23742 1.15902 0.83143 0.80871 0.75674 0.95494 0.97785 1.22336 0.21884 0.20591 0.56929 1.17420 0.81417 0.72156 0.68111 0.87640 0.94835 0.87907 0.07424 0.27628 0.12209 1.17429 0.81399 0.75198 0.35520 0.90538 0.91895 0.80265 -0.16076 -0.28079 0.18349 1.17422 0.81415 0.73189 0.61401 0.84458 0.94267 0.91390 0.08443 0.24449 0.13503 1.17436 0.81401 0.75235 0.53278 0.92118 0.93722 0.77321 0.10529 0.16492 0.24678 1.17436 0.81401 0.75227 0.53334 0.92116 0.93751 0.77287 0.10650 0.16558 0.24486 1.17427 0.81410 0.74487 0.51900 0.92390 0.91671 0.81757 0.15002 0.10277 0.26036 1.17427 0.81411 0.74490 0.51885 0.92366 0.91660 0.81793 0.14893 0.10159 0.26247 1.17441 0.81407 0.77003 0.28969 0.82544 0.96063 0.79079 -0.06419 -0.22995 0.16664 1.17461 0.81400 0.81160 0.20065 0.91305 0.71658 0.82784 0.11894 0.18156 0.07135 0.51550 0.25606 0.51514 0.25478 0.51115 0.22759 0.51102 0.22876 0.52140 0.24116 0.52133 0.24096 0.52007 0.25956 0.52010 0.25947 0.49834 0.20261 0.49832 0.20262 0.47825 0.14505 2.1666 0.1249 1.8524 2.8533 -50.4390 -63.0536 -79.2819 -0.4409 -3.1038 -0.8607 13.8191 1.2046 -15.0237 -0.4409 -3.1038 -0.8607 34.7398 -0.1894 -5.1714 12.0906 3.2427 53.2445 5.4514 -0.2508 -0.0353 0.4941 -2387.4898 -309.7218 -252.1690 -10.6408 -91.2703 1.2329 -1.0122 0.2274 0.2008 -553.3043 -711.1006 -100.1122 -9.6491 9.3557 -0.5987 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:7,8,4,9,10,6,5,11,12,3,1,2/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:23OO1NCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s7;s8;s3s9s10;s1s2s6;s4;s4;s6;s6;s7;s8;s9;s10;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320173 0.000000 8.769623 8.672269 0.000000 3.793911 2.913072 5.796724 0.000000 4.948831 4.419431 4.275682 1.521562 0.000000 2.409885 2.482631 6.498293 1.548493 2.539002 0.000000 5.685582 5.299683 3.739822 2.563198 1.418576 3.386997 0.000000 5.698180 5.282648 3.739774 2.563760 1.418670 3.389679 2.423529 0.000000 6.903462 6.670639 2.455749 3.865888 2.470381 4.617982 1.408710 2.813097 0.000000 6.913757 6.656889 2.455539 3.866149 2.470271 4.619785 2.812827 1.408691 2.446151 0.000000 7.465761 7.278964 1.397643 4.399119 2.878041 5.148070 2.459536 2.459686 1.425255 1.425265 0.000000 1.405204 1.251677 7.994818 2.556433 3.898078 1.515746 4.740514 4.738310 6.048970 6.047080 6.630343 0.000000 4.071776 2.842235 6.283782 1.105445 2.173732 2.171709 2.726890 3.423989 4.115319 4.611185 4.909433 2.780014 0.000000 4.081147 2.816221 6.285169 1.105353 2.174501 2.171774 3.424717 2.728053 4.612369 4.116662 4.910804 2.773910 1.768950 0.000000 2.642242 3.171995 6.347099 2.199859 2.788429 1.107154 3.789779 3.182791 4.812306 4.345636 5.062372 2.138075 3.099033 2.549464 0.000000 2.620873 3.187070 6.355674 2.201424 2.794634 1.106948 3.185036 3.800429 4.350206 4.822994 5.070663 2.138668 2.547040 3.100008 1.760080 0.000000 5.545838 5.117363 4.617703 2.767678 2.177481 3.466840 1.097997 3.422866 2.164754 3.910739 3.446694 4.626671 2.527089 3.749890 4.124432 3.068562 0.000000 5.569264 5.086131 4.617419 2.768964 2.177804 3.471868 3.422993 1.097989 3.910998 2.164646 3.446736 4.622996 3.749874 2.528477 3.072334 4.136555 4.337005 0.000000 7.604367 7.427542 2.696075 4.738168 3.458867 5.423753 2.175703 3.910406 1.097366 3.443782 2.186386 6.806941 4.814901 5.558925 5.702629 4.993379 2.488126 5.008304 0.000000 7.620881 7.405579 2.695630 4.738608 3.458772 5.426411 3.910139 2.175610 3.443744 1.097366 2.186332 6.803906 5.557878 4.816382 4.990803 5.714487 5.008050 2.487857 4.355941 0.000000 9.306758 9.229411 1.015310 6.377178 4.874772 7.060962 4.562121 4.072739 3.378015 2.673041 2.107030 8.550343 6.965107 6.741499 6.781738 7.012737 5.511676 4.776410 3.708254 2.480759 0.000000 9.301324 9.236729 1.015308 6.377337 4.875061 7.060214 4.073150 4.562288 2.673491 3.377907 2.107095 8.551429 6.740447 6.966791 7.002694 6.788799 4.777159 5.511605 2.481529 3.707835 1.743257 0.000000 0.996290 2.389388 9.720500 4.519571 5.792690 3.276175 6.548299 6.556104 7.811434 7.817876 8.398519 1.970300 4.673280 4.677863 3.554053 3.540012 6.344604 6.359359 8.501802 8.512240 10.257669 10.254218 0.000000 2.9843448 0.3348530 0.3303474 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= 138 138 138 138 138 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4090 LenP2D= 14155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.80D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 138 138 138 138 138 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.773484342337 -553.779603950309 -0.006119607972 -553.960929575938 -0.181325625629 -553.336499729920 0.624429846018 -553.998220681886 -0.661720951966 -554.058786439783 -0.060565757897 -554.059937229169 -0.001150789386 -554.060002964310 -0.000065735141 -554.060011263029 -0.000008298719 -554.060012432512 -0.000001169482 -554.059882148600 0.000130283911 -554.059882388279 -0.000000239679 -554.059882353381 0.000000034898 -554.059882405653 -0.000000052272 -554.059882411063 -0.000000005410 -554.059882411220 -0.000000000157 -554.059882411260 -0.000000000040 -554.059882411259 0.000000000001 -554.059882411 18 5.520489250342e+02 -2.583340585675e+03 8.325202666786e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089889. IVT= 81076 IEndB= 81076 NGot= 4160749568 MDV= 4109121712 LenX= 4109121712 LenY= 4109101107 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 8.52411735e-01 4.91520527e-02 7.28774016e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.006858290 0.001791035 0.032052342 -0.021364297 -0.003983463 -0.040177523 -0.010075510 -0.000044332 -0.002241373 -0.008756543 -0.001018498 -0.010961109 -0.016751895 0.000349197 -0.002159869 -0.001376957 -0.000829944 -0.002054953 0.006679150 0.005456291 0.002208726 0.006664795 -0.005434105 0.002609306 -0.004344615 0.017520740 -0.001179994 -0.004682116 -0.017423368 0.000136678 0.036521643 0.000244605 0.008052461 0.030683789 0.003345085 0.006040535 -0.003843921 0.004211766 -0.001238756 -0.004106728 -0.004197682 -0.000875440 0.002606912 -0.002357909 0.007285033 0.001779818 0.002948088 0.007147037 -0.004267907 0.004957643 -0.001753018 -0.004264933 -0.005029747 -0.001384149 0.005029126 0.004944319 0.000654697 0.005004930 -0.004979287 0.001043307 0.003414610 -0.001521993 0.000740825 0.003404578 0.001523993 0.000640048 -0.011095638 -0.000472434 -0.004584809 0.040177523 0.010442858 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -554.069043655895 -554.069060288961 -0.000016633066 -554.069058489372 0.000001799589 -554.069061676434 -0.000003187061 -554.069062129931 -0.000000453498 -554.069062157071 -0.000000027139 -554.069062163557 -0.000000006487 -554.069062164226 -0.000000000669 -554.069062164262 -0.000000000036 -554.069062164259 0.000000000003 -554.069062164 10 5.513393359784e+02 -2.563585165971e+03 8.230615716717e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089889. IVT= 81076 IEndB= 81076 NGot= 4160749568 MDV= 4109121712 LenX= 4109121712 LenY= 4109101107 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.807453 -18.765292 -14.004795 -10.035582 -9.946367 -9.914278 -9.897640 -9.897542 -9.897038 -9.896941 -9.895039 -9.895022 -1.013347 -0.933035 -0.836400 -0.761412 -0.718859 -0.667426 -0.662137 -0.601910 -0.551513 -0.540831 -0.514362 -0.470832 -0.470536 -0.447259 -0.427601 -0.410480 -0.401518 -0.388903 -0.374086 -0.366671 -0.352416 -0.349848 -0.333332 -0.327310 -0.307205 -0.300921 -0.287079 -0.273638 -0.259840 -0.231101 -0.217685 -0.165907 -0.049381 -0.029155 -0.011645 0.041597 0.058565 0.094508 0.101573 0.105080 0.106982 0.120895 0.147837 0.152318 0.156049 0.159373 0.161033 0.167848 0.172663 0.195495 0.215270 0.217828 0.235732 0.240423 0.270307 0.276785 0.277529 0.293400 0.312004 0.312278 0.317516 0.331853 0.337784 0.350931 0.363516 0.376012 0.378182 0.389533 0.395951 0.411530 0.424894 0.431618 0.438079 0.438231 0.447562 0.453894 0.478082 0.489869 0.500958 0.520378 0.553396 0.557760 0.576384 0.616551 0.640228 0.641498 0.653985 0.683392 0.691918 0.696513 0.758287 0.759075 0.771183 0.803156 0.814104 0.835813 0.892942 0.903091 0.908324 0.943618 0.956793 0.957874 0.996401 1.032727 1.047338 1.073449 1.082537 1.120590 1.162899 1.183382 1.189143 1.260788 1.351406 1.401048 1.415969 1.485782 1.564693 1.673540 22.304347 22.395192 22.540794 22.585158 22.607322 22.654118 22.680672 22.711467 22.790361 31.495519 41.453681 41.523434 29.116218 29.117274 22.047208 15.958204 15.958074 15.955838 15.957548 15.955134 15.954112 15.956332 15.954518 15.955845 2.510205 2.858147 1.847244 1.516577 1.492042 1.589688 1.667834 1.677579 1.370691 1.769994 1.533254 1.338713 1.236626 1.533791 1.132660 2.201644 1.529932 1.432323 1.406830 1.205468 1.505216 1.339046 2.004003 1.203971 1.235354 1.589718 1.325755 2.393010 1.285792 2.420477 1.127038 1.502738 2.224149 1.394555 1.590736 1.557476 1.268420 1.210560 1.157223 1.542339 1.179302 1.203434 1.267395 1.997146 1.179262 2.096683 1.322203 1.304656 1.391429 1.187608 1.434189 1.378934 1.154747 1.665867 1.329440 1.141843 1.199235 1.370093 1.234287 1.547524 1.243644 1.253001 2.144885 1.490233 1.733050 1.999719 1.478915 1.793796 2.072134 2.162914 1.860482 1.677611 2.371969 1.735468 2.389998 2.358861 2.082658 2.778661 2.051204 2.159835 2.305485 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5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S 1.13238 0.85936 0.95522 0.88935 1.02091 1.26652 1.15396 0.23115 0.51787 0.38916 1.13255 0.85916 0.97794 0.85368 1.26113 1.01307 1.09923 0.39446 0.37491 0.26940 1.15902 0.83143 0.80930 0.75501 0.96339 0.97880 1.21509 0.21722 0.21361 0.55384 1.17425 0.81421 0.72039 0.69532 0.86313 0.94493 0.87097 0.08299 0.27986 0.11941 1.17436 0.81405 0.74928 0.39454 0.88755 0.90568 0.79995 -0.14292 -0.27500 0.18561 1.17426 0.81416 0.72979 0.63089 0.83579 0.93869 0.90858 0.07417 0.24127 0.13477 1.17440 0.81404 0.75194 0.54918 0.90962 0.92792 0.77009 0.09670 0.15489 0.24884 1.17440 0.81404 0.75190 0.54953 0.90962 0.92853 0.76944 0.09756 0.15710 0.24648 1.17432 0.81415 0.74384 0.53435 0.91081 0.90388 0.81778 0.14932 0.09869 0.26490 1.17432 0.81415 0.74386 0.53429 0.91070 0.90345 0.81832 0.14896 0.09642 0.26731 1.17445 0.81413 0.76846 0.31754 0.82245 0.94950 0.78198 -0.05550 -0.22150 0.16782 1.17473 0.81397 0.81340 0.24132 0.90791 0.69827 0.80099 0.11671 0.18841 0.05854 0.51200 0.26093 0.51184 0.25966 0.50554 0.23040 0.50569 0.23057 0.51671 0.25637 0.51670 0.25616 0.51553 0.27158 0.51553 0.27166 0.49603 0.20130 0.49603 0.20130 0.47345 0.15239 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C H H H H H H H H H H H -0.415882 -0.235525 -0.696711 -0.565449 0.506897 -0.482359 -0.397618 -0.398613 -0.412060 -0.411775 0.480664 0.185755 0.227077 0.228501 0.264064 0.263744 0.226913 0.227148 0.212897 0.212816 0.302679 0.302674 0.374163 0.00000 1.13852711e+00 3.93755704e-02 7.31990482e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8938 0.1001 1.8605 3.4418 -51.7106 -63.5210 -79.2139 -0.2915 -2.2097 -0.7720 13.1046 1.2941 -14.3987 -0.2915 -2.2097 -0.7720 67.3603 -0.7038 -5.9209 13.0600 3.1869 61.7564 5.3924 -0.4950 -0.2947 0.2220 -2514.9179 -316.1307 -277.7017 -7.8558 -98.5244 3.8803 -1.3188 0.3283 -0.2439 -569.0865 -716.7965 -104.5501 -8.1095 10.6818 0.3814 0 -554.0690622 4.91E-9 2.858E-4 9.7429432,0.9621546,-10.7050979,-0.2167358,-1.6428636,-0.5739651 C01 [X(C9H11N1O2)] 1.1385271 0.0393756 0.7319905 @ -0.000377677 0.000053891 0.000803791 0.000473972 0.000057888 0.000809353 0.000241348 0.000004811 0.000096882 0.000131588 0.000041369 0.000120913 0.000109602 -0.000033827 0.000054028 -0.000409576 0.000034134 0.000341849 -0.000319495 0.000191805 -0.000076326 -0.000323078 -0.000170696 -0.000086732 0.000346554 -0.000094784 0.000079480 0.000354833 0.000110847 0.000061125 -0.000480214 -0.000006292 -0.000124848 -0.000009400 -0.000134451 -0.001615165 -0.000027225 -0.000024983 -0.000102148 0.000000263 0.000005007 -0.000115305 -0.000001159 -0.000044466 -0.000078388 0.000009030 0.000009567 -0.000065481 0.000041651 -0.000042567 0.000031854 0.000046305 0.000048517 0.000008310 -0.000019624 0.000019146 -0.000005548 -0.000014904 -0.000013307 -0.000025854 -0.000013617 -0.000010540 -0.000021182 -0.000016283 0.000014230 -0.000015312 0.000257110 -0.000015300 -0.000075296 154.10179999999997 AuxInfo=1/0/N:7,8,4,9,10,6,5,11,12,3,1,2/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:23OO1NCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s7;s8;s3s9s10;s1s2s6;s4;s4;s6;s6;s7;s8;s9;s10;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000075451 EM64L-G09RevD.01 10-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:7,8,4,9,10,6,5,11,12,3,1,2/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:23OO1NCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s7;s8;s3s9s10;s1s2s6;s4;s4;s6;s6;s7;s8;s9;s10;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16853.inp" -scrdir="/scratch/" chk=000075451-Freq.chk nprocshared=8 mem=31GB #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 000075451 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001615 0.000286 0.062266 0.013978 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.665412e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 635.1152030800 142 332 142 44 44 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:7,8,4,9,10,6,5,11,12,3,1,2/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:23OO1NCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s7;s8;s3s9s10;s1s2s6;s4;s4;s6;s6;s7;s8;s9;s10;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320172 0.000000 8.769623 8.672270 0.000000 3.793910 2.913071 5.796724 0.000000 4.948832 4.419431 4.275682 1.521563 0.000000 2.409885 2.482631 6.498293 1.548493 2.539002 0.000000 5.685582 5.299683 3.739822 2.563198 1.418576 3.386998 0.000000 5.698181 5.282648 3.739775 2.563761 1.418670 3.389680 2.423529 0.000000 6.903462 6.670639 2.455749 3.865888 2.470380 4.617982 1.408710 2.813097 0.000000 6.913757 6.656889 2.455540 3.866150 2.470270 4.619785 2.812827 1.408691 2.446151 0.000000 7.465761 7.278964 1.397643 4.399120 2.878041 5.148070 2.459535 2.459686 1.425255 1.425266 0.000000 1.405204 1.251677 7.994819 2.556432 3.898078 1.515746 4.740515 4.738311 6.048970 6.047080 6.630343 0.000000 4.071776 2.842235 6.283783 1.105445 2.173732 2.171709 2.726890 3.423990 4.115319 4.611186 4.909434 2.780013 0.000000 4.081148 2.816221 6.285170 1.105353 2.174501 2.171774 3.424717 2.728053 4.612369 4.116662 4.910804 2.773910 1.768950 0.000000 2.642243 3.171995 6.347099 2.199858 2.788430 1.107155 3.789780 3.182791 4.812306 4.345635 5.062372 2.138076 3.099033 2.549464 0.000000 2.620873 3.187070 6.355674 2.201423 2.794634 1.106948 3.185036 3.800429 4.350206 4.822993 5.070663 2.138668 2.547040 3.100008 1.760079 0.000000 5.545838 5.117363 4.617703 2.767678 2.177481 3.466840 1.097998 3.422867 2.164754 3.910740 3.446695 4.626671 2.527089 3.749891 4.124432 3.068562 0.000000 5.569264 5.086131 4.617419 2.768964 2.177803 3.471867 3.422992 1.097989 3.910998 2.164645 3.446736 4.622996 3.749874 2.528477 3.072333 4.136555 4.337005 0.000000 7.604366 7.427542 2.696075 4.738168 3.458866 5.423752 2.175702 3.910406 1.097366 3.443782 2.186386 6.806941 4.814901 5.558925 5.702629 4.993379 2.488126 5.008304 0.000000 7.620881 7.405580 2.695631 4.738609 3.458772 5.426412 3.910139 2.175610 3.443744 1.097366 2.186333 6.803906 5.557879 4.816382 4.990803 5.714487 5.008051 2.487857 4.355941 0.000000 9.306758 9.229411 1.015310 6.377179 4.874773 7.060963 4.562121 4.072739 3.378015 2.673042 2.107030 8.550343 6.965108 6.741500 6.781738 7.012737 5.511677 4.776410 3.708255 2.480759 0.000000 9.301323 9.236728 1.015307 6.377337 4.875060 7.060214 4.073149 4.562288 2.673490 3.377907 2.107094 8.551429 6.740447 6.966790 7.002693 6.788798 4.777158 5.511605 2.481529 3.707835 1.743257 0.000000 0.996289 2.389387 9.720500 4.519571 5.792691 3.276174 6.548299 6.556104 7.811434 7.817876 8.398519 1.970300 4.673280 4.677864 3.554053 3.540012 6.344604 6.359358 8.501802 8.512240 10.257669 10.254217 0.000000 C9H11NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 154.10179999999997 AuxInfo=1/0/N:7,8,4,9,10,6,5,11,12,3,1,2/E:(1,2)(4,5)/CRV:1.3,2.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:23OO1NCC3CC3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;s4;s5;s5;s7;s8;s3s9s10;s1s2s6;s4;s4;s6;s6;s7;s8;s9;s10;s3;s3;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 2.9843451 0.3348530 0.3303474 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4090 LenP2D= 14155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.80D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 138 138 138 138 138 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.794679385970 -553.779925727392 0.014753658578 -553.959646251562 -0.179720524170 -553.794446435132 0.165199816429 -554.045730056782 -0.251283621650 -554.067566715959 -0.021836659177 -554.068940768421 -0.001374052462 -554.069089352345 -0.000148583924 -554.069099984779 -0.000010632434 -554.069064109065 0.000035875715 -554.069063951215 0.000000157849 -554.069064346512 -0.000000395296 -554.069064358035 -0.000000011523 -554.069064392805 -0.000000034771 -554.069064393930 -0.000000001125 -554.069064394014 -0.000000000084 -554.069064394028 -0.000000000014 -554.069064394 17 5.513393240336e+02 -2.563585150261e+03 8.230615587539e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53090125. IVT= 81312 IEndB= 81312 NGot= 4160749568 MDV= 4109121476 LenX= 4109121476 LenY= 4109100871 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749192 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015687. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.99D-15 1.39D-09 XBig12= 2.85D+02 1.26D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.99D-15 1.39D-09 XBig12= 7.43D+01 3.07D+00. 69 vectors produced by pass 2 Test12= 5.99D-15 1.39D-09 XBig12= 3.36D-01 9.73D-02. 69 vectors produced by pass 3 Test12= 5.99D-15 1.39D-09 XBig12= 1.45D-04 1.64D-03. 45 vectors produced by pass 4 Test12= 5.99D-15 1.39D-09 XBig12= 1.95D-08 1.65D-05. 8 vectors produced by pass 5 Test12= 5.99D-15 1.39D-09 XBig12= 2.04D-12 1.33D-07. 2 vectors produced by pass 6 Test12= 5.99D-15 1.39D-09 XBig12= 7.26D-16 5.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 331 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 110.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 161.381 0.463 97.580 -13.586 0.585 72.422 266.598 1.587 196.902 -41.675 1.044 136.028 (Enter /mnt/data/applications/G09/g09/l716.exe) PT530S 2017-06-10T10:08:02.000+02:00 -18.80745 -18.76529 -14.00480 -10.03558 -9.94637 -9.91428 -9.89764 -9.89754 -9.89704 -9.89694 -9.89504 -9.89502 -1.01335 -0.93304 -0.83640 -0.76141 -0.71886 -0.66743 -0.66214 -0.60191 -0.55151 -0.54083 -0.51436 -0.47083 -0.47054 -0.44726 -0.42760 -0.41048 -0.40152 -0.38890 -0.37409 -0.36667 -0.35242 -0.34985 -0.33333 -0.32731 -0.30721 -0.30092 -0.28708 -0.27364 -0.25984 -0.23110 -0.21768 -0.16591 -0.04938 -0.02915 -0.01165 0.04160 0.05856 0.09451 0.10157 0.10508 0.10698 0.12090 0.14784 0.15232 0.15605 0.15937 0.16103 0.16785 0.17266 0.19549 0.21527 0.21783 0.23573 0.24042 0.27031 0.27678 0.27753 0.29340 0.31200 0.31228 0.31752 0.33185 0.33778 0.35093 0.36351 0.37601 0.37818 0.38953 0.39595 0.41153 0.42489 0.43162 0.43808 0.43823 0.44756 0.45389 0.47808 0.48987 0.50096 0.52038 0.55340 0.55776 0.57638 0.61655 0.64023 0.64150 0.65398 0.68339 0.69192 0.69651 0.75829 0.75907 0.77118 0.80316 0.81410 0.83581 0.89294 0.90309 0.90832 0.94362 0.95679 0.95787 0.99640 1.03273 1.04734 1.07345 1.08254 1.12059 1.16290 1.18338 1.18914 1.26079 1.35141 1.40105 1.41597 1.48578 1.56469 1.67354 22.30435 22.39519 22.54079 22.58516 22.60732 22.65412 22.68067 22.71147 22.79036 31.49552 41.45368 41.52343 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C H H H H H H H H H H H -0.415882 -0.235523 -0.696708 -0.565454 0.506888 -0.482361 -0.397621 -0.398602 -0.412059 -0.411773 0.480661 0.185755 0.227079 0.228503 0.264065 0.263745 0.226913 0.227147 0.212896 0.212817 0.302680 0.302674 0.374163 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.041719 -0.235523 -0.091355 -0.109872 0.506888 0.045449 -0.170708 -0.171455 -0.199164 -0.198957 0.480661 0.185755 0.00000 -1.13997990e+00 -3.95867830e-02 7.29724422e-01 1.61380562e+02 4.62640199e-01 9.75798440e+01 -1.35858585e+01 5.85145802e-01 7.24215928e+01 -5.6234 -0.0006 -0.0006 -0.0003 7.8107 10.7948 22.0178 32.0013 58.5736 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 15.8544 31.8263 58.5551 73.8439 159.0830 195.5062 288.2710 324.9994 337.3415 362.5083 391.0524 409.4903 443.7398 486.4600 504.2774 533.6127 586.7431 639.4336 640.9342 725.9646 767.0755 776.5340 816.9577 819.6786 829.9005 880.9455 938.0395 951.9196 991.1718 1000.2232 1020.4666 1025.7923 1079.4246 1125.7347 1155.3891 1188.7805 1222.4301 1239.4923 1270.6428 1303.5125 1314.0316 1321.2585 1367.1399 1385.4089 1434.5756 1437.8128 1474.6022 1521.1130 1581.9106 1633.8961 1645.5608 1661.7931 2997.6148 3007.7461 3041.3990 3069.8588 3105.1024 3106.8803 3127.9803 3134.9699 3506.5078 3569.2326 3709.5040 7.6184 3.8282 5.4382 2.2520 5.2387 6.8481 2.4933 1.4557 3.3780 1.0489 2.5308 2.6898 4.5888 5.2429 1.7653 2.4845 4.6047 6.5279 1.3160 3.3276 4.3705 1.3840 1.2613 1.8792 5.5870 3.3344 1.4405 1.3571 1.7810 2.8835 3.6122 1.4697 2.4786 1.2676 1.1537 1.0948 2.3631 1.4441 1.1812 1.7148 3.3161 1.2498 1.7912 5.2879 3.2311 1.0819 1.0945 3.1307 6.6400 1.8360 2.1210 8.0984 1.0614 1.0600 1.0986 1.1027 1.0867 1.0866 1.0961 1.0971 1.0639 1.0448 1.1040 0.0011 0.0023 0.0110 0.0072 0.0781 0.1542 0.1221 0.0906 0.2265 0.0812 0.2280 0.2657 0.5324 0.7310 0.2645 0.4168 0.9340 1.5726 0.3185 1.0333 1.5152 0.4917 0.4960 0.7439 2.2672 1.5246 0.7468 0.7245 1.0309 1.6997 2.2163 0.9112 1.7015 0.9465 0.9074 0.9116 2.0806 1.3072 1.1236 1.7167 3.3736 1.2855 1.9725 5.9798 3.9179 1.3178 1.4023 4.2679 9.7901 2.8878 3.3839 13.1766 5.6194 5.6501 5.9875 6.1227 6.1734 6.1799 6.3188 6.3527 7.7071 7.8424 8.9507 0.5975 0.1662 1.2330 0.4900 4.7317 2.1227 1.3137 230.7104 91.0363 0.9609 1.9934 0.0630 11.7894 33.8036 26.5836 27.1135 18.7219 0.5513 129.3386 0.3760 0.8843 8.7781 0.1717 71.1513 5.3585 4.7460 0.3466 0.0017 0.8605 1.5044 199.7307 2.0089 106.6634 11.0452 9.7308 15.5014 0.5114 0.7422 0.2367 61.9775 46.8480 0.4614 62.9889 10.1371 0.2445 27.9095 14.7790 135.9299 3.6287 1.7637 275.2996 218.6220 6.8765 26.0940 0.0253 19.5633 1.0534 38.1483 51.0245 2.8728 14.2218 66.7871 19.7135 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.36 0.03 0.00 -0.45 -0.03 0.00 -0.05 0.00 0.00 0.08 0.00 0.00 0.05 0.00 0.00 0.04 0.00 -0.01 0.04 -0.17 0.01 0.02 0.17 -0.01 0.00 -0.17 0.01 -0.01 0.17 0.00 -0.02 0.00 0.00 -0.05 0.00 0.01 0.11 -0.03 -0.01 0.10 0.04 0.04 0.03 0.02 -0.04 0.04 -0.02 -0.02 0.06 -0.31 0.02 0.03 0.31 -0.02 0.00 -0.31 0.02 -0.03 0.31 0.01 -0.07 0.12 -0.01 -0.06 -0.12 0.00 0.25 0.02 0.00 0.10 0.00 0.00 0.15 0.01 0.00 0.14 0.01 0.00 -0.23 -0.01 0.00 -0.15 -0.01 0.00 -0.01 0.00 -0.11 -0.10 -0.10 0.11 -0.10 0.09 -0.11 0.00 -0.10 0.11 -0.01 0.10 0.00 0.04 0.00 0.00 0.08 0.00 -0.02 -0.36 0.15 0.02 -0.34 -0.17 -0.07 0.07 -0.12 0.06 0.06 0.12 -0.19 -0.13 -0.18 0.19 -0.14 0.16 -0.19 0.04 -0.17 0.19 0.03 0.17 0.08 0.17 0.08 -0.08 0.18 -0.06 0.00 0.18 0.01 -0.21 -0.01 0.14 0.07 0.00 0.12 0.13 -0.01 0.29 0.00 0.01 -0.18 0.00 0.01 -0.21 -0.09 0.01 -0.11 0.01 0.00 -0.15 0.01 0.01 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