Gaussian 09 GINC-KIMIK2019 CBGUSER 000166580 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 158.09049999999996 0 1 AuxInfo=1/0/N:12,10,7,11,5,8,6,9,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21OOO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1s5;s5;s2s6;s3s4s5;s7;s8s10;s4;s7;s10;s11;s4;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28251.inp" -scrdir="/scratch/" chk=000166580.chk nprocshared=4 mem=7GB #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 000166580 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 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 (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 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 10 10 11 12 12 12 6 20 8 21 9 9 12 16 6 7 9 8 10 13 11 11 14 15 17 18 19 1.3642 0.9699 1.3624 0.973 1.2427 1.3987 1.4452 1.0147 1.3948 1.3949 1.4565 1.3948 1.3948 1.0864 1.3949 1.3949 1.0861 1.0866 1.0928 1.0923 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 9 9 12 6 6 7 1 1 5 5 5 10 2 2 6 3 3 4 7 7 11 8 8 10 4 4 4 17 17 18 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 20 21 12 16 16 7 9 9 5 8 8 10 13 13 6 11 11 4 5 5 11 14 14 10 15 15 17 18 19 18 19 19 110.9042 108.3106 123.4829 119.9824 116.2974 120.0023 120.9358 119.0619 120.3173 119.6826 120.0 119.9969 122.3502 117.626 120.63 119.3713 119.9987 122.6594 120.4113 116.9197 120.0008 120.0298 119.968 120.0013 120.367 119.6316 110.5279 108.521 108.3012 110.1091 109.6091 109.7401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 21 21 12 12 16 16 9 9 9 16 16 16 7 7 9 9 6 6 9 9 6 6 7 7 1 1 5 5 5 5 13 13 2 2 6 6 7 7 14 14 1 1 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 6 6 8 8 9 9 9 9 12 12 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 11 5 8 6 11 3 5 3 5 17 18 19 17 18 19 1 8 1 8 10 13 10 13 3 4 3 4 2 11 2 11 11 14 11 14 10 15 10 15 8 15 8 15 -7.393 172.5342 0.0325 179.9785 -0.0088 -178.8838 174.1827 -4.6923 -29.6844 -150.5223 90.4011 155.9269 35.089 -83.9876 179.9361 0.0091 -0.1032 179.9698 -0.0185 178.0478 -179.98 -1.9137 -28.8742 150.0275 151.0869 -30.0114 0.0233 -179.9224 179.9508 0.0051 0.0138 179.5706 -178.1425 1.4143 -179.9562 0.1428 -0.0098 -179.9108 0.0004 179.9021 -179.5567 0.3451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 105 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21189 LenC2= 3855 LenP2D= 13624. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.01D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 105 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00077 0.00472 0.01028 0.01679 0.01898 0.02010 0.02082 0.02140 0.02156 0.02157 0.02161 0.02171 0.02187 0.02270 0.04394 0.07569 0.07741 0.10286 0.14448 0.15356 0.15951 0.15989 0.16060 0.16112 0.16334 0.16843 0.18199 0.21263 0.22059 0.23231 0.23427 0.24334 0.24768 0.26846 0.28073 0.32913 0.34564 0.34744 0.35226 0.35245 0.35287 0.35344 0.37733 0.39431 0.41810 0.43076 0.45256 0.45388 0.46197 0.46815 0.47257 0.48592 0.52531 0.52698 0.56772 0.81614 1.06192 RFO step: Lambda=-2.77927201D-07. 1 2 3 0.00169704 0.00000168 0.00000000 0.00000211 0.00000170 0.00000170 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 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 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 2.61776 1.97824 2.63265 1.88412 2.45849 2.59237 2.77517 1.92646 2.69312 2.69778 2.80880 2.69471 2.65588 2.07217 2.64976 2.68486 2.06824 2.06700 2.07976 2.08859 2.08867 1.84281 1.88137 2.14020 2.07248 2.07050 2.06603 2.03540 2.18175 2.16257 2.01482 2.10579 2.10272 2.11223 2.06823 2.06850 2.11679 2.09790 2.09733 2.09718 2.08867 2.10913 2.09256 2.08150 2.08479 2.07909 2.11930 1.88066 1.93659 1.93701 1.90295 1.90290 1.90311 -0.00284 3.13873 -0.00014 3.14092 0.00225 -3.13977 -3.13981 0.00136 -0.00639 -2.08846 2.07585 3.13566 1.05360 -1.06528 3.13979 -0.00178 -0.00070 3.14091 0.00100 -3.13964 3.14139 0.00075 0.00467 -3.13649 -3.13574 0.00628 0.00099 -3.14008 -3.14062 0.00149 0.00008 -3.14101 3.14074 -0.00034 -3.14144 -0.00014 -0.00038 3.14091 -0.00040 3.14150 3.14069 -0.00060 -0.00015 0.00026 -0.00001 -0.00004 0.00012 0.00003 0.00000 0.00000 0.00011 0.00000 0.00004 0.00000 0.00002 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00002 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00003 0.00004 0.00000 -0.00004 -0.00002 0.00000 0.00002 0.00002 -0.00002 0.00000 0.00002 0.00003 -0.00005 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00005 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00037 0.00092 -0.00009 -0.00007 0.00032 -0.00016 0.00011 -0.00002 0.00018 0.00008 0.00004 0.00013 0.00005 -0.00001 -0.00001 0.00007 0.00002 0.00004 0.00011 -0.00003 0.00013 -0.00020 0.00006 0.00014 -0.00010 -0.00007 0.00012 -0.00029 0.00017 -0.00008 0.00017 -0.00009 -0.00012 0.00013 -0.00002 0.00005 -0.00002 -0.00003 -0.00016 0.00013 0.00003 0.00004 0.00007 -0.00011 0.00008 0.00003 -0.00010 -0.00008 -0.00002 0.00010 0.00051 -0.00034 -0.00015 0.00069 0.00042 -0.00007 0.00027 0.00060 0.00067 -0.00016 -0.00009 -0.00055 -0.00111 -0.00096 0.00020 -0.00035 -0.00021 0.00054 0.00082 0.00043 0.00071 -0.00048 -0.00063 -0.00036 -0.00051 -0.00168 -0.00175 -0.00179 -0.00186 -0.00002 -0.00036 -0.00028 -0.00062 -0.00007 -0.00029 0.00007 -0.00014 -0.00029 -0.00004 0.00006 0.00031 0.00029 0.00003 0.00050 0.00025 -0.00016 0.00033 0.00003 -0.00002 0.00005 0.00013 -0.00005 0.00004 0.00012 -0.00008 -0.00004 -0.00005 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00011 0.00002 -0.00001 -0.00010 0.00013 -0.00002 -0.00001 0.00004 0.00015 0.00001 -0.00016 0.00010 0.00005 -0.00014 -0.00006 -0.00006 0.00012 0.00001 -0.00003 0.00002 0.00016 -0.00009 -0.00008 -0.00004 -0.00001 0.00005 0.00007 -0.00010 0.00003 -0.00007 0.00014 -0.00017 -0.00025 0.00026 0.00007 0.00045 0.00060 0.00017 0.00014 -0.00160 -0.00139 -0.00059 -0.00038 0.00166 0.00192 0.00185 0.00065 0.00091 0.00084 0.00034 0.00018 0.00005 -0.00011 -0.00019 -0.00037 0.00013 -0.00005 -0.00077 -0.00097 -0.00108 -0.00129 -0.00032 -0.00029 -0.00017 -0.00015 0.00016 -0.00009 0.00034 0.00009 0.00014 0.00007 0.00011 0.00004 -0.00012 -0.00005 0.00013 0.00019 -0.00053 0.00124 -0.00006 -0.00009 0.00037 -0.00004 0.00006 0.00002 0.00030 0.00000 0.00001 0.00009 0.00005 0.00001 0.00000 0.00006 0.00001 0.00003 -0.00001 0.00000 0.00012 -0.00030 0.00019 0.00013 -0.00010 -0.00002 0.00026 -0.00028 0.00002 0.00001 0.00022 -0.00023 -0.00017 0.00007 0.00011 0.00006 -0.00005 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00006 -0.00006 0.00014 -0.00007 -0.00007 -0.00014 0.00012 -0.00007 0.00026 -0.00008 -0.00008 0.00113 0.00102 0.00010 0.00041 -0.00100 -0.00072 -0.00074 -0.00047 0.00111 0.00082 0.00088 0.00086 0.00056 0.00063 0.00088 0.00100 0.00047 0.00060 -0.00067 -0.00100 -0.00022 -0.00055 -0.00244 -0.00272 -0.00288 -0.00315 -0.00034 -0.00065 -0.00046 -0.00076 0.00009 -0.00037 0.00041 -0.00005 -0.00015 0.00003 0.00017 0.00035 0.00017 -0.00002 0.00063 0.00044 2.61722 1.97949 2.63259 1.88403 2.45886 2.59233 2.77523 1.92648 2.69343 2.69778 2.80881 2.69480 2.65593 2.07218 2.64976 2.68492 2.06825 2.06703 2.07976 2.08859 2.08879 1.84251 1.88156 2.14033 2.07238 2.07048 2.06630 2.03512 2.18177 2.16258 2.01505 2.10556 2.10255 2.11229 2.06834 2.06855 2.11674 2.09789 2.09734 2.09722 2.08863 2.10913 2.09262 2.08144 2.08494 2.07902 2.11923 1.88052 1.93671 1.93694 1.90321 1.90282 1.90303 -0.00171 3.13975 -0.00005 3.14133 0.00125 -3.14049 -3.14055 0.00089 -0.00528 -2.08764 2.07673 3.13652 1.05416 -1.06465 3.14067 -0.00078 -0.00023 3.14151 0.00034 -3.14064 3.14117 0.00020 0.00223 -3.13921 -3.13861 0.00313 0.00065 -3.14073 -3.14108 0.00073 0.00017 -3.14138 3.14115 -0.00039 -3.14159 -0.00011 -0.00022 3.14126 -0.00023 3.14148 3.14132 -0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000260 0.000038 0.007809 0.001697 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.813335e-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 1 1 2 2 3 4 4 4 5 5 5 6 7 7 8 10 10 11 12 12 12 6 20 8 21 9 9 12 16 6 7 9 8 10 13 11 11 14 15 17 18 19 1.3853 1.0468 1.3931 0.997 1.301 1.3718 1.4686 1.0194 1.4251 1.4276 1.4864 1.426 1.4054 1.0965 1.4022 1.4208 1.0945 1.0938 1.1006 1.1052 1.1053 -DE/DX = -0.0001|-DE/DX = 0.0003|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 6 8 9 9 12 6 6 7 1 1 5 5 5 10 2 2 6 3 3 4 7 7 11 8 8 10 4 4 4 17 17 18 1 2 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 20 21 12 16 16 7 9 9 5 8 8 10 13 13 6 11 11 4 5 5 11 14 14 10 15 15 17 18 19 18 19 19 105.5854 107.7945 122.6247 118.7446 118.6308 118.3751 116.6198 125.005 123.906 115.4409 120.6531 120.4772 121.0218 118.501 118.5161 121.2832 120.2007 120.1684 120.1597 119.6718 120.844 119.8948 119.2612 119.4499 119.1234 121.4268 107.7539 110.9583 110.9826 109.0312 109.0282 109.04 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 21 21 12 12 16 16 9 9 9 16 16 16 7 7 9 9 6 6 9 9 6 6 7 7 1 1 5 5 5 5 13 13 2 2 6 6 7 7 14 1 1 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 6 6 8 8 9 9 9 9 12 12 12 12 12 12 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 11 11 11 5 8 6 11 3 5 3 5 17 18 19 17 18 19 1 8 1 8 10 13 10 13 3 4 3 4 2 11 2 11 11 14 11 14 10 15 10 15 8 15 8 -0.163 179.8359 -0.0083 179.9614 0.1289 -179.8954 -179.8977 0.078 -0.3663 -119.6598 118.9376 179.6602 60.3667 -61.0359 179.8968 -0.102 -0.0402 179.961 0.0574 -179.8882 179.9886 0.043 0.2678 -179.7079 -179.6645 0.3598 0.0567 -179.9133 -179.9444 0.0856 0.0044 -179.9665 179.9514 -0.0195 -179.9913 -0.0081 -0.0221 179.9611 -0.0227 179.9946 179.9484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 158.09049999999996 AuxInfo=1/0/N:12,10,7,11,5,8,6,9,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21OOO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1s5;s5;s2s6;s3s4s5;s7;s8s10;s4;s7;s10;s11;s4;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.764513 0.000000 2.644186 5.131207 0.000000 4.131820 6.016829 2.318813 0.000000 2.393261 3.664617 2.344848 2.433627 0.000000 1.364201 2.395395 2.861671 3.667458 1.394842 0.000000 3.664057 4.152088 3.543779 2.840220 1.394941 2.416051 0.000000 2.385600 1.362373 4.235513 4.808513 2.415917 1.394817 2.789770 0.000000 2.833140 4.876441 1.242735 1.398727 1.456506 2.481087 2.457869 3.756253 0.000000 4.153943 3.654836 4.723237 4.211675 2.415970 2.789757 1.394825 2.416031 3.740959 0.000000 3.659005 2.380343 4.999969 5.026490 2.789672 2.415968 2.415941 1.394921 4.246050 1.394853 0.000000 5.135766 7.309357 2.871063 1.445183 3.797780 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13214 0.85963 0.93547 0.87907 1.14312 1.06447 1.30125 0.31580 0.29753 0.51341 1.13224 0.85949 0.94723 0.88511 1.15413 1.02344 1.30687 0.38438 0.20778 0.51605 1.13242 0.85930 0.96216 0.86492 1.30563 1.05120 1.05696 0.45627 0.24135 0.37279 1.15913 0.83122 0.82358 0.69610 0.96010 1.02307 1.13462 0.10726 0.23470 0.41345 1.17417 0.81391 0.74966 0.39477 0.90295 0.93457 0.84497 -0.09137 -0.16948 0.24374 1.17427 0.81388 0.76552 0.29653 0.96082 0.78664 0.85107 0.08193 0.05979 0.19905 1.17430 0.81404 0.74747 0.53963 0.93846 0.91808 0.78979 0.15995 0.06967 0.25276 1.17431 0.81397 0.77435 0.25853 0.84294 0.90635 0.84149 0.04001 -0.03033 0.19946 1.17447 0.81395 0.78985 0.22116 0.91337 0.84289 0.76536 0.08330 0.06494 0.14936 1.17435 0.81415 0.75203 0.50668 0.91695 0.94230 0.77510 -0.04139 0.14425 0.24475 1.17432 0.81410 0.75275 0.51655 0.95442 0.90592 0.78329 0.15063 0.04647 0.23789 1.17420 0.81444 0.73618 0.68007 0.77784 0.96240 0.97387 0.07549 0.19034 0.22253 0.52112 0.24640 0.51995 0.24537 0.51412 0.22649 0.49791 0.18177 0.50912 0.22177 0.51631 0.26402 0.51609 0.24646 0.46833 0.13847 0.48348 0.13386 2.7952 2.9669 -1.8883 4.4923 -65.1987 -64.5399 -72.7465 5.3491 -4.5427 2.0401 2.2963 2.9551 -5.2515 5.3491 -4.5427 2.0401 43.4649 5.7639 1.4937 -15.6900 21.3534 -7.5842 -1.0226 -4.1613 -5.1418 0.1774 -1967.4578 -636.2445 -109.4517 9.7206 -20.2491 20.4718 11.1871 6.3590 -2.0866 -408.8769 -366.3262 -143.3849 -0.0809 -6.8664 4.3083 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:12,10,7,11,5,8,6,9,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21OOO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1s5;s5;s2s6;s3s4s5;s7;s8s10;s4;s7;s10;s11;s4;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.686284 0.000000 2.496755 5.013480 0.000000 4.241238 6.146329 2.316942 0.000000 2.480422 3.733947 2.417606 2.471818 0.000000 1.385258 2.423027 2.782548 3.734120 1.425140 0.000000 3.749817 4.223569 3.744141 2.984486 1.427606 2.450077 0.000000 2.376867 1.393137 4.208395 4.944576 2.477226 1.425979 2.830771 0.000000 2.869463 4.898432 1.300976 1.371822 1.486352 2.477603 2.584913 3.804295 0.000000 4.200223 3.724222 4.876053 4.387473 2.459382 2.818041 1.405429 2.437964 3.854499 0.000000 3.674050 2.436327 5.072078 5.208931 2.857952 2.451769 2.457908 1.402190 4.341529 1.420764 0.000000 5.189017 7.389505 2.819597 1.468558 3.846896 4.969730 4.452085 6.276218 2.492155 5.855781 6.649318 0.000000 4.669956 5.319796 4.145085 2.721223 2.203180 3.455566 1.096543 3.926807 2.858894 2.156015 3.439148 4.106152 0.000000 5.294248 4.607817 5.857544 5.062922 3.450286 3.912495 2.169419 3.425042 4.748923 1.094464 2.176359 6.507808 2.474207 0.000000 4.533985 2.668323 6.133313 6.287407 3.951684 3.437940 3.454373 2.157651 5.434651 2.198993 1.093808 7.734489 4.345705 2.526141 0.000000 4.810264 6.351873 3.225564 1.019438 2.628123 4.033829 2.607458 5.043034 2.065486 3.979725 5.025986 2.151890 2.008058 4.471329 6.055157 0.000000 4.818127 7.255770 2.323098 2.086523 4.028250 4.898996 4.928919 6.292332 2.546015 6.294867 6.885982 1.100563 4.801027 7.072984 7.979533 3.005181 0.000000 5.894663 8.035857 3.578384 2.130573 4.477266 5.635230 4.944574 6.899617 3.218459 6.330179 7.196895 1.105235 4.484406 6.902550 8.265137 2.546814 1.796125 0.000000 5.891674 8.033673 3.572495 2.130904 4.473950 5.632262 4.940902 6.897028 3.214684 6.326868 7.194060 1.105276 4.479904 6.899001 8.262426 2.550890 1.796124 1.800060 0.000000 1.046841 3.720662 1.544861 3.595123 2.467683 1.947833 3.882639 3.235133 2.269325 4.643162 4.397261 4.340951 4.627436 5.722751 5.353274 4.327151 3.854703 5.065122 5.060817 0.000000 2.114627 0.997034 4.595062 6.068545 3.819455 2.397908 4.610999 1.945219 4.737883 4.383021 3.240011 7.182779 5.692954 5.356951 3.627482 6.430307 6.904968 7.856286 7.854153 3.152235 0.000000 1.8462688 0.6230611 0.4672581 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4095 NPrTT= 21189 LenC2= 3847 LenP2D= 13538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.10D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -589.710090781199 -589.682433285362 0.027657495837 -589.865274203746 -0.182840918384 -589.891592087745 -0.026317883999 -589.947904095703 -0.056312007959 -589.951175094353 -0.003270998650 -589.951531666625 -0.000356572272 -589.951615565602 -0.000083898976 -589.951620106343 -0.000004540741 -589.951582032397 0.000038073946 -589.951581960729 0.000000071668 -589.951582171956 -0.000000211227 -589.951582205403 -0.000000033447 -589.951582208660 -0.000000003257 -589.951582209043 -0.000000000382 -589.951582209081 -0.000000000038 -589.951582209076 0.000000000005 -589.951582209083 -0.000000000008 -589.951582209 18 5.880664254222e+02 -2.764957749201e+03 8.944946060156e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.09971143e+00 1.16725803e+00 -7.42920760e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.038644808 -0.021753264 -0.009333618 -0.022483630 -0.004750877 -0.002168209 0.022155135 -0.051937123 0.012341977 -0.018216014 -0.004306801 0.009994962 0.005079523 0.021905335 -0.003274952 0.017163136 0.003475892 0.003907664 -0.005893477 0.019003359 -0.000446333 -0.004131957 0.010994712 0.001348452 0.012925762 0.041651546 -0.019416833 0.001295285 0.009448283 0.001154234 -0.008962401 0.005274344 -0.000464303 0.001095846 -0.002034529 -0.001234407 0.006411210 0.001010476 0.002096128 -0.001740804 0.005380433 0.000662976 -0.006029089 -0.002470831 -0.000565320 -0.006513089 0.002110067 -0.001270426 0.001164153 -0.003893525 0.003206270 0.007194382 0.003940777 0.001088916 0.009676056 -0.005654439 -0.006028920 0.025644049 -0.007581900 0.009657002 0.002810734 -0.019811934 -0.001255261 0.051937123 0.013729689 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -589.976592393770 -589.976620432514 -0.000028038744 -589.976619469986 0.000000962528 -589.976620567087 -0.000001097101 -589.976620592592 -0.000000025505 -589.976620595728 -0.000000003136 -589.976620595876 -0.000000000148 -589.976620595912 -0.000000000036 -589.976620595914 -0.000000000002 -589.976620596 9 5.872402148455e+02 -2.746819894553e+03 8.859552717292e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418556. IVT= 77380 IEndB= 77380 NGot= 939524096 MDV= 893448281 LenX= 893448281 LenY= 893428796 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= 9591 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 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 -18.786712 -18.780427 -18.760128 -14.050890 -10.026208 -9.975394 -9.968541 -9.941612 -9.932760 -9.921339 -9.914056 -9.913271 -0.986188 -0.968574 -0.945055 -0.864538 -0.784106 -0.707938 -0.675687 -0.658124 -0.591444 -0.566226 -0.556394 -0.509964 -0.488776 -0.465939 -0.430759 -0.424770 -0.421382 -0.421223 -0.387022 -0.383954 -0.363767 -0.356149 -0.354427 -0.349414 -0.312551 -0.305977 -0.304569 -0.292250 -0.240341 -0.234009 -0.221017 -0.188007 -0.081161 -0.029833 0.008474 0.030850 0.047662 0.083146 0.102559 0.114813 0.115055 0.129349 0.137814 0.140936 0.162234 0.163220 0.172023 0.182121 0.201457 0.219655 0.222978 0.229389 0.245693 0.258646 0.262255 0.275234 0.281319 0.298589 0.310045 0.326947 0.327943 0.346706 0.354984 0.383665 0.383857 0.384771 0.390377 0.403891 0.412060 0.421352 0.445966 0.448750 0.462778 0.469250 0.497346 0.512579 0.535936 0.541600 0.544993 0.594790 0.613166 0.622703 0.666850 0.675521 0.691504 0.731740 0.745954 0.748854 0.784580 0.793315 0.851762 0.864519 0.881369 0.909725 0.952637 0.964040 0.974117 0.991587 1.024543 1.049246 1.050628 1.074982 1.092861 1.099687 1.137094 1.154084 1.167076 1.199465 1.271807 1.370811 1.418194 1.670657 1.729177 1.777133 22.235607 22.506834 22.531109 22.545735 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2.493229 2.961170 2.748694 3.077248 2.933590 2.867238 2.818658 2.661200 2.901214 2.772774 2.536117 2.742984 2.846679 2.780963 2.804556 2.881981 2.710342 2.734266 2.922921 2.687937 3.848401 2.855662 5.231218 5.085487 5.129215 57.412121 57.405567 57.393639 57.404318 57.405273 57.394948 57.395321 57.382058 80.073041 105.845591 105.842964 105.845780 5.872402148455D+02 PT1476.400S 2017-09-10T02:28:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C C C H H H H H H H H H -0.441896 -0.416726 -0.302998 -0.383221 0.202123 0.010510 -0.404165 0.178930 0.181365 -0.229165 -0.336350 -0.607359 0.232482 0.234680 0.259393 0.320317 0.269103 0.219671 0.237446 0.393203 0.382658 0.00000 -9.97539 -9.96854 -9.94161 -9.93276 -9.92134 -9.91406 -9.91327 -0.98619 -0.96857 -0.94506 -0.86454 -0.78411 -0.70794 -0.67569 -0.65812 -0.59144 -0.56623 -0.55639 -0.50996 -0.48878 -0.46594 -0.43076 -0.42477 -0.42138 -0.42122 -0.38702 -0.38395 -0.36377 -0.35615 -0.35443 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4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13227 0.85949 0.94002 0.90757 1.16673 1.02767 1.26548 0.36809 0.28523 0.51754 1.13230 0.85945 0.94821 0.90004 1.15099 1.00261 1.30344 0.39644 0.21898 0.52269 1.13245 0.85932 0.95630 0.89278 1.28463 1.01515 1.09787 0.48829 0.22199 0.43954 1.15912 0.83122 0.82221 0.71057 0.95728 0.98427 1.17590 0.10408 0.16352 0.47945 1.17423 0.81399 0.74319 0.44857 0.87688 0.91564 0.85092 -0.07054 -0.23211 0.26363 1.17437 0.81389 0.76434 0.36247 0.94539 0.78764 0.81763 0.08185 0.03884 0.21143 1.17434 0.81409 0.74579 0.55412 0.92617 0.90423 0.79032 0.12473 0.05819 0.26431 1.17439 0.81400 0.77268 0.30260 0.84253 0.88407 0.82693 0.03146 -0.04394 0.20625 1.17454 0.81399 0.78990 0.21612 0.90488 0.84079 0.73969 0.04466 0.03810 0.16501 1.17438 0.81418 0.75111 0.52288 0.90421 0.93534 0.77428 -0.02583 0.13352 0.24805 1.17436 0.81414 0.75219 0.53316 0.94732 0.89872 0.77698 0.14740 0.04602 0.24599 1.17423 0.81443 0.73220 0.70368 0.77125 0.97165 0.95035 0.08045 0.21717 0.19861 0.51881 0.28856 0.51555 0.25601 0.51060 0.23465 0.49632 0.18465 0.50257 0.21135 0.51045 0.25720 0.51043 0.25700 0.42797 0.16792 0.46789 0.14126 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C C C H H H H H H H H H -0.470087 -0.435156 -0.388313 -0.387626 0.215585 0.002133 -0.356281 0.189021 0.272325 -0.232115 -0.336290 -0.614011 0.192636 0.228437 0.254748 0.319027 0.286079 0.232354 0.232571 0.404108 0.390853 0.00000 1.42285152e+00 1.43714956e+00 -9.47093406e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6165 3.6529 -0.2407 5.1459 -63.1265 -65.2776 -73.4066 4.7821 -0.7876 -0.6383 4.1437 1.9926 -6.1364 4.7821 -0.7876 -0.6383 60.1133 7.8479 14.5758 -13.2301 25.9913 0.7544 0.6085 -6.2194 4.4721 -1.5819 -1988.1440 -674.2688 -87.4033 -2.1337 38.7030 31.8013 2.4736 50.1103 7.5267 -434.1533 -374.7338 -149.6662 0.3928 14.5384 7.6905 0 -589.9766206 5.489E-9 6.943E-5 3.0807711,1.4814689,-4.56224,3.5553738,-0.5855546,-0.4745581 C01 [X(C8H9N1O3)] 1.4228515 1.4371496 -0.0947093 @ -0.000295968 0.000165300 0.000004439 0.000026695 -0.000027347 -0.000010163 0.000031949 -0.000115529 0.000021514 -0.000003332 0.000003575 -0.000052687 -0.000011724 0.000127125 -0.000034000 -0.000002730 -0.000255208 0.000020287 0.000046844 0.000010995 0.000030513 -0.000004317 -0.000019518 -0.000012931 -0.000009565 0.000060839 0.000002988 -0.000027041 0.000002635 -0.000021520 0.000009674 -0.000010732 0.000004465 0.000010505 0.000010769 0.000040892 0.000001081 -0.000000356 0.000000109 -0.000010560 -0.000003111 0.000010185 -0.000013117 -0.000014724 0.000000525 -0.000003079 0.000006545 0.000013067 -0.000025522 0.000024251 -0.000003096 0.000014580 0.000019508 0.000008858 0.000018658 0.000019926 -0.000018128 0.000265055 -0.000026444 -0.000006975 -0.000018086 0.000021502 0.000001658 158.09049999999996 AuxInfo=1/0/N:12,10,7,11,5,8,6,9,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21OOO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1s5;s5;s2s6;s3s4s5;s7;s8s10;s4;s7;s10;s11;s4;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000166580 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C8H9NO3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 158.09049999999996 0 1 AuxInfo=1/0/N:12,10,7,11,5,8,6,9,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21OOO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1s5;s5;s2s6;s3s4s5;s7;s8s10;s4;s7;s10;s11;s4;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29011.inp" -scrdir="/scratch/" chk=000166580-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 000166580 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 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 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 (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| 0.000334 0.000075 0.017852 0.003818 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.386042e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 683.6477905786 138 324 138 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 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 158.09049999999996 AuxInfo=1/0/N:12,10,7,11,5,8,6,9,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21OOO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1s5;s5;s2s6;s3s4s5;s7;s8s10;s4;s7;s10;s11;s4;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 2.686284 0.000000 2.496754 5.013480 0.000000 4.241237 6.146329 2.316942 0.000000 2.480421 3.733947 2.417606 2.471818 0.000000 1.385257 2.423027 2.782548 3.734119 1.425140 0.000000 3.749817 4.223568 3.744142 2.984485 1.427606 2.450077 0.000000 2.376867 1.393136 4.208395 4.944576 2.477227 1.425980 2.830771 0.000000 2.869462 4.898432 1.300976 1.371822 1.486351 2.477602 2.584913 3.804295 0.000000 4.200223 3.724222 4.876054 4.387472 2.459383 2.818042 1.405430 2.437964 3.854499 0.000000 3.674049 2.436326 5.072078 5.208930 2.857953 2.451769 2.457909 1.402190 4.341529 1.420765 0.000000 5.189017 7.389504 2.819597 1.468558 3.846896 4.969729 4.452084 6.276218 2.492155 5.855781 6.649318 0.000000 4.669956 5.319796 4.145085 2.721223 2.203180 3.455566 1.096544 3.926807 2.858894 2.156015 3.439148 4.106152 0.000000 5.294248 4.607817 5.857544 5.062922 3.450287 3.912496 2.169420 3.425042 4.748923 1.094464 2.176360 6.507808 2.474208 0.000000 4.533985 2.668323 6.133314 6.287407 3.951685 3.437941 3.454374 2.157651 5.434651 2.198993 1.093808 7.734489 4.345706 2.526141 0.000000 4.810264 6.351873 3.225564 1.019438 2.628123 4.033829 2.607458 5.043034 2.065486 3.979725 5.025987 2.151890 2.008058 4.471330 6.055157 0.000000 4.818127 7.255770 2.323098 2.086523 4.028249 4.898995 4.928919 6.292332 2.546015 6.294867 6.885982 1.100563 4.801027 7.072984 7.979533 3.005180 0.000000 5.894663 8.035858 3.578384 2.130573 4.477266 5.635230 4.944575 6.899617 3.218459 6.330180 7.196895 1.105236 4.484406 6.902550 8.265138 2.546815 1.796124 0.000000 5.891673 8.033673 3.572495 2.130905 4.473949 5.632261 4.940901 6.897028 3.214685 6.326868 7.194060 1.105276 4.479904 6.899001 8.262426 2.550890 1.796124 1.800060 0.000000 1.046840 3.720662 1.544862 3.595123 2.467682 1.947832 3.882639 3.235133 2.269325 4.643162 4.397261 4.340951 4.627436 5.722751 5.353274 4.327151 3.854704 5.065123 5.060818 0.000000 2.114627 0.997035 4.595062 6.068544 3.819454 2.397908 4.610999 1.945219 4.737883 4.383022 3.240011 7.182778 5.692954 5.356951 3.627482 6.430307 6.904968 7.856286 7.854153 3.152234 0.000000 C8H9NO3 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 0 158.09049999999996 AuxInfo=1/0/N:12,10,7,11,5,8,6,9,4,2,1,3/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,12.1/rA:21OOO1NC3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;s1s5;s5;s2s6;s3s4s5;s7;s8s10;s4;s7;s10;s11;s4;s12;s12;s12;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 1.8462688 0.6230611 0.4672581 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= 4095 NPrTT= 21189 LenC2= 3847 LenP2D= 13538. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 5.10D-04 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 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= 136 136 136 136 136 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -589.752938701330 -589.820167095573 -0.067228394244 -589.881852704274 -0.061685608700 -589.440155947661 0.441696756612 -589.938851261965 -0.498695314303 -589.969237366550 -0.030386104585 -589.976034082405 -0.006796715855 -589.976590010022 -0.000555927617 -589.976608500572 -0.000018490550 -589.976615170299 -0.000006669727 -589.976604927473 0.000010242826 -589.976604790020 0.000000137453 -589.976605067353 -0.000000277333 -589.976605082165 -0.000000014812 -589.976605099414 -0.000000017249 -589.976605099626 -0.000000000212 -589.976605099642 -0.000000000015 -589.976605099649 -0.000000000008 -589.976605100 18 5.872402668986e+02 -2.746819942661e+03 8.859552800843e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418784. IVT= 77608 IEndB= 77608 NGot= 939524096 MDV= 893448053 LenX= 893448053 LenY= 893428568 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523744 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47347516. 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= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 6.27D-15 1.52D-09 XBig12= 3.47D+02 1.17D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 6.27D-15 1.52D-09 XBig12= 9.61D+01 1.71D+00. 63 vectors produced by pass 2 Test12= 6.27D-15 1.52D-09 XBig12= 6.09D-01 9.00D-02. 63 vectors produced by pass 3 Test12= 6.27D-15 1.52D-09 XBig12= 2.24D-04 1.54D-03. 48 vectors produced by pass 4 Test12= 6.27D-15 1.52D-09 XBig12= 5.38D-08 3.03D-05. 8 vectors produced by pass 5 Test12= 6.27D-15 1.52D-09 XBig12= 5.03D-12 2.48D-07. 2 vectors produced by pass 6 Test12= 6.27D-15 1.52D-09 XBig12= 1.16D-15 5.26D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 310 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.571 3.157 119.906 -0.011 0.000 47.501 281.506 21.831 288.096 -0.066 0.056 69.041 (Enter /mnt/data/applications/G09/g09/l716.exe) PT689.700S 2017-09-10T02:31:28.000+02:00 -18.78671 -18.78043 -18.76013 -14.05089 -10.02621 -9.97539 -9.96854 -9.94161 -9.93276 -9.92134 -9.91405 -9.91327 -0.98619 -0.96857 -0.94506 -0.86454 -0.78410 -0.70794 -0.67569 -0.65812 -0.59144 -0.56623 -0.55639 -0.50996 -0.48878 -0.46594 -0.43076 -0.42477 -0.42138 -0.42122 -0.38702 -0.38395 -0.36377 -0.35615 -0.35443 -0.34941 -0.31255 -0.30598 -0.30457 -0.29225 -0.24034 -0.23401 -0.22102 -0.18801 -0.08116 -0.02983 0.00847 0.03085 0.04767 0.08315 0.10256 0.11481 0.11506 0.12934 0.13781 0.14093 0.16223 0.16321 0.17202 0.18212 0.20145 0.21964 0.22297 0.22939 0.24569 0.25864 0.26224 0.27522 0.28133 0.29859 0.31003 0.32694 0.32794 0.34670 0.35498 0.38368 0.38386 0.38476 0.39038 0.40389 0.41206 0.42136 0.44597 0.44875 0.46279 0.46926 0.49734 0.51258 0.53594 0.54160 0.54499 0.59479 0.61317 0.62270 0.66684 0.67552 0.69151 0.73174 0.74595 0.74886 0.78457 0.79332 0.85176 0.86452 0.88137 0.90972 0.95264 0.96403 0.97411 0.99159 1.02453 1.04924 1.05062 1.07498 1.09285 1.09968 1.13708 1.15407 1.16705 1.19947 1.27181 1.37082 1.41819 1.67066 1.72918 1.77713 22.23561 22.50683 22.53111 22.54574 22.59410 22.65048 22.67505 22.76847 31.46710 41.52665 41.53825 41.54885 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N C C C C C C C C H H H H H H H H H -0.470076 -0.435162 -0.388315 -0.387607 0.215632 0.002060 -0.356298 0.189068 0.272331 -0.232119 -0.336303 -0.614057 0.192641 0.228439 0.254750 0.319024 0.286084 0.232360 0.232590 0.404107 0.390851 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 O N C C C C C C C C -0.065969 -0.044312 -0.388315 -0.068583 0.215632 0.002060 -0.163657 0.189068 0.272331 -0.003680 -0.081554 0.136978 0.00000 1.45252295e+00 1.41031329e+00 3.49179047e-03 1.54571486e+02 3.15653967e+00 1.19906229e+02 -1.12191820e-02 -4.67251763e-04 4.75005076e+01 -7.2123 -0.0012 -0.0009 -0.0004 4.8881 12.2467 54.8808 99.3324 120.9126 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.8665 99.3323 120.9076 163.2805 164.8619 217.8124 283.4901 294.8242 334.1782 387.6479 438.4277 483.2269 483.6811 538.8061 554.6620 573.3546 586.0130 616.9299 689.6506 723.3711 763.7863 779.7567 818.7030 869.8391 902.8855 944.7271 970.0218 1052.1054 1068.8349 1122.4461 1133.3889 1167.6083 1180.4122 1202.8312 1229.0050 1304.1428 1315.1803 1342.7636 1411.7343 1429.1075 1454.4612 1459.5952 1472.8489 1488.3259 1543.0814 1580.6050 1611.1353 1639.5106 2650.0512 2985.4941 3066.0550 3120.4746 3122.3793 3154.2789 3177.4607 3472.6480 3579.5357 4.0484 1.1524 3.5972 5.3177 3.8919 3.9916 4.8812 5.5403 4.9529 4.7574 10.0058 4.7342 6.6678 1.9951 1.1470 4.8191 1.5533 7.5782 7.0460 1.5979 5.0576 3.4644 5.6627 1.4021 4.6405 1.3224 1.0593 3.3900 2.1707 1.2895 1.6773 2.0818 1.1900 1.7826 3.0867 2.7061 2.2031 1.6485 1.7124 1.6444 4.8935 1.5677 1.5579 1.0446 1.9289 5.4336 4.1374 4.7279 1.0707 1.0352 1.1025 1.0876 1.0983 1.0915 1.0973 1.0643 1.0770 0.0072 0.0067 0.0310 0.0835 0.0623 0.1116 0.2311 0.2837 0.3259 0.4212 1.1332 0.6513 0.9191 0.3412 0.2079 0.9334 0.3143 1.6994 1.9745 0.4926 1.7384 1.2411 2.2363 0.6250 2.2288 0.6954 0.5872 2.2109 1.4611 0.9572 1.2695 1.6722 0.9769 1.5196 2.7469 2.7117 2.2452 1.7512 2.0108 1.9787 6.0993 1.9678 1.9911 1.3634 2.7061 7.9980 6.3277 7.4877 4.4303 5.4364 6.1067 6.2396 6.3088 6.3985 6.5276 7.5621 8.1307 3.0602 0.1305 0.1517 1.2227 5.6059 0.7313 13.6449 0.4011 2.4509 16.5549 11.0036 16.1514 7.3576 0.4681 194.5736 44.9171 36.7389 3.9230 0.0018 103.7726 9.9026 11.9654 11.8323 3.5930 18.3326 3.2188 151.1433 38.6442 14.6267 0.0357 85.9976 49.8194 77.5330 101.1527 8.6898 143.9367 147.4184 301.0896 40.2140 35.0546 148.3420 57.6669 36.6750 18.3913 244.7947 75.9203 12.7219 45.1607 560.8771 68.7962 31.4510 12.1760 1.0547 15.5713 8.9795 72.2236 23.6698 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 0.20 0.00 0.00 -0.24 0.00 0.00 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