Gaussian 09 GINC-KIMIK2073 CBGUSER 000075791 EM64L-G09RevD.01 9-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 172.09389999999996 0 1 AuxInfo=1/0/N:13,11,12,7,8,6,5,9,10,1,3,2,4/E:(2,3)(4,5)(8,9)(10,12)(11,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1,13.1/rA:21OOO1O1CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s6;s6;s1s3s5;s2s4s5;s7;s8;s11s12;s5;s7;s8;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3162.inp" -scrdir="/scratch/" chk=000075791.chk nprocshared=4 mem=3GB #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 000075791 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 2 2 3 4 5 5 5 5 6 6 7 7 8 8 11 11 12 12 13 9 20 10 21 9 10 6 9 10 14 7 8 11 15 12 16 13 17 13 18 19 1.3592 0.981 1.3591 0.9809 1.2243 1.223 1.4916 1.531 1.5307 1.1001 1.3949 1.3949 1.3948 1.0866 1.3949 1.0868 1.3949 1.0861 1.3949 1.0861 1.0859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 10 6 6 6 9 9 10 5 5 7 6 6 11 6 6 12 1 1 3 2 2 4 7 7 13 8 8 13 11 11 12 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 20 21 9 10 14 10 14 14 7 8 8 11 15 15 12 16 16 3 5 5 4 5 5 13 17 17 13 18 18 12 19 19 111.8507 111.8568 111.8825 112.5353 108.7876 112.7571 105.0887 105.2076 120.0 120.0024 119.9977 120.0091 121.5155 118.4679 119.9926 120.804 119.2032 122.844 111.9783 125.1559 123.075 111.7226 125.1555 119.9956 120.0232 119.9808 120.0049 120.0066 119.9884 120.0001 119.9985 120.0014 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 21 21 9 9 10 10 14 14 6 6 10 10 14 14 6 6 9 9 14 14 5 5 8 8 5 5 7 7 6 6 15 15 6 6 16 16 7 7 17 17 8 8 18 18 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 10 10 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 3 5 4 5 7 8 7 8 7 8 1 3 1 3 1 3 2 4 2 4 2 4 11 15 11 15 12 16 12 16 13 17 13 17 13 18 13 18 12 19 12 19 11 19 11 19 0.631 179.0114 -0.7891 -178.4112 -89.9758 90.0072 38.1927 -141.8243 154.3695 -25.6476 -178.2985 0.0372 53.6511 -128.0133 -60.4103 117.9253 56.5791 -120.9837 -175.7131 6.7241 -61.7239 120.7133 179.9879 1.001 0.005 -178.9819 -179.9818 -0.1244 0.0012 179.8585 -0.0074 -179.7615 179.0102 -0.7439 -0.0048 179.9488 -179.8645 0.0891 0.0037 -179.9242 179.7579 -0.1701 0.0024 179.9303 -179.9512 -0.0233 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 109 126 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 23302 LenC2= 4195 LenP2D= 14832. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 9.22D-04 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 109 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00157 0.00255 0.00418 0.01669 0.02128 0.02150 0.02156 0.02157 0.02157 0.02160 0.02165 0.02169 0.02211 0.02328 0.04087 0.04162 0.05396 0.06201 0.06639 0.15291 0.15580 0.15998 0.16000 0.16002 0.16036 0.16090 0.17332 0.18593 0.21966 0.21995 0.22575 0.23913 0.24745 0.25027 0.25448 0.26725 0.28571 0.30184 0.33718 0.34593 0.35203 0.35264 0.35275 0.35302 0.35645 0.42217 0.42794 0.44078 0.46342 0.46493 0.46550 0.49035 0.50452 0.51199 0.52389 0.84605 0.93579 RFO step: Lambda=-1.14736299D-07. 1 2 3 0.00124446 0.00000197 0.00000000 0.00000164 0.00000014 0.00000014 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 D43 D44 D45 D46 2.64776 1.88088 2.63725 1.88221 2.34931 2.35772 2.89005 2.90192 2.90235 2.08439 2.67830 2.67490 2.66701 2.06880 2.67039 2.07245 2.67328 2.07015 2.67097 2.07024 2.07059 1.91378 1.91093 1.98487 1.91868 1.91953 1.89696 1.87268 1.86693 2.10830 2.08769 2.08708 2.09426 2.09232 2.09660 2.10038 2.09085 2.09196 2.14381 1.90237 2.23697 2.14901 1.92722 2.20634 2.10052 2.08865 2.09401 2.09418 2.09150 2.09751 2.08995 2.09685 2.09638 0.04438 -3.10674 0.02437 -3.08168 -1.01389 2.14435 1.11748 -2.00747 -3.11448 0.04376 -2.96871 0.16271 1.17115 -1.98062 -0.84192 2.28950 1.65809 -1.44651 -2.44235 0.73623 -0.42556 2.75302 -3.12931 0.01716 -0.00436 -3.14107 3.13018 -0.00975 0.00503 -3.13490 0.00135 -3.13790 3.13806 -0.00120 -0.00267 3.13858 3.13725 -0.00468 0.00102 -3.14058 3.14027 -0.00133 -0.00036 3.14124 3.14157 -0.00002 0.00011 0.00000 0.00014 0.00001 -0.00013 -0.00007 0.00003 0.00001 -0.00005 0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00004 0.00000 0.00000 -0.00003 0.00002 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00011 -0.00008 0.00026 -0.00006 -0.00014 -0.00011 0.00011 -0.00019 -0.00022 -0.00007 -0.00001 -0.00003 0.00001 -0.00003 -0.00002 -0.00005 -0.00004 -0.00003 -0.00004 -0.00002 -0.00003 -0.00002 -0.00023 -0.00007 -0.00010 -0.00013 0.00011 0.00016 0.00005 -0.00010 0.00009 0.00001 0.00001 0.00011 -0.00012 -0.00003 0.00001 0.00002 0.00004 -0.00008 0.00004 -0.00013 0.00007 0.00004 -0.00002 0.00004 -0.00002 0.00003 0.00002 -0.00005 0.00001 0.00001 -0.00002 0.00018 0.00016 0.00040 0.00082 0.00005 -0.00012 0.00006 -0.00011 -0.00002 -0.00019 -0.00145 -0.00147 -0.00135 -0.00136 -0.00154 -0.00156 -0.00009 0.00035 -0.00018 0.00026 0.00009 0.00053 -0.00001 0.00011 0.00015 0.00028 0.00008 0.00022 -0.00008 0.00005 -0.00013 -0.00014 -0.00025 -0.00026 -0.00001 -0.00007 -0.00015 -0.00020 0.00003 0.00003 0.00004 0.00004 0.00004 0.00004 0.00009 0.00009 0.00020 0.00006 0.00022 0.00006 -0.00007 -0.00003 0.00007 0.00016 -0.00010 0.00008 -0.00005 -0.00001 0.00002 0.00005 0.00004 0.00003 0.00005 0.00002 0.00004 0.00002 0.00003 0.00021 0.00005 -0.00011 -0.00014 0.00000 0.00022 -0.00005 0.00010 -0.00009 0.00003 0.00005 -0.00001 -0.00001 0.00002 -0.00001 0.00003 -0.00001 -0.00009 0.00002 0.00007 -0.00001 -0.00005 0.00006 -0.00001 -0.00002 0.00003 -0.00002 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00032 -0.00048 -0.00048 -0.00063 -0.00044 -0.00037 -0.00034 -0.00027 -0.00030 -0.00023 -0.00170 -0.00187 -0.00160 -0.00177 -0.00181 -0.00198 0.00090 0.00075 0.00081 0.00066 0.00092 0.00077 -0.00013 -0.00018 -0.00019 -0.00025 0.00010 -0.00005 0.00017 0.00002 0.00016 0.00011 0.00021 0.00016 -0.00011 -0.00009 0.00004 0.00006 -0.00010 -0.00001 -0.00005 0.00004 0.00007 -0.00001 0.00005 -0.00003 0.00030 -0.00002 0.00048 0.00000 -0.00022 -0.00014 0.00018 -0.00003 -0.00032 0.00001 -0.00005 -0.00004 0.00003 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00019 -0.00019 -0.00019 -0.00025 -0.00013 0.00033 0.00011 0.00015 -0.00018 0.00013 0.00006 -0.00001 0.00010 -0.00010 -0.00004 0.00004 0.00000 -0.00005 -0.00006 0.00010 -0.00014 0.00002 0.00010 -0.00003 0.00002 0.00001 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00003 -0.00014 -0.00032 -0.00008 0.00019 -0.00039 -0.00049 -0.00028 -0.00038 -0.00032 -0.00042 -0.00315 -0.00334 -0.00295 -0.00313 -0.00335 -0.00354 0.00081 0.00110 0.00063 0.00092 0.00101 0.00130 -0.00014 -0.00007 -0.00004 0.00003 0.00018 0.00017 0.00009 0.00007 0.00003 -0.00003 -0.00004 -0.00010 -0.00012 -0.00016 -0.00011 -0.00014 -0.00007 0.00002 -0.00001 0.00008 0.00011 0.00003 0.00015 0.00006 2.64807 1.88086 2.63773 1.88221 2.34909 2.35759 2.89023 2.90189 2.90203 2.08440 2.67825 2.67487 2.66704 2.06882 2.67041 2.07244 2.67329 2.07015 2.67098 2.07024 2.07059 1.91397 1.91074 1.98469 1.91843 1.91941 1.89730 1.87279 1.86709 2.10811 2.08782 2.08713 2.09426 2.09242 2.09650 2.10034 2.09089 2.09196 2.14376 1.90231 2.23707 2.14887 1.92724 2.20644 2.10049 2.08867 2.09402 2.09418 2.09153 2.09747 2.08996 2.09688 2.09635 0.04424 -3.10705 0.02429 -3.08149 -1.01428 2.14386 1.11720 -2.00785 -3.11480 0.04334 -2.97186 0.15937 1.16820 -1.98376 -0.84527 2.28596 1.65890 -1.44542 -2.44172 0.73715 -0.42456 2.75431 -3.12945 0.01709 -0.00439 -3.14104 3.13036 -0.00958 0.00511 -3.13483 0.00138 -3.13793 3.13802 -0.00129 -0.00280 3.13842 3.13714 -0.00482 0.00096 -3.14056 3.14026 -0.00125 -0.00025 3.14126 -3.14147 0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000142 0.000026 0.005996 0.001245 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.868398e-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 5 5 5 5 6 6 7 7 8 8 11 11 12 12 13 9 20 10 21 9 10 6 9 10 14 7 8 11 15 12 16 13 17 13 18 19 1.4011 0.9953 1.3956 0.996 1.2432 1.2477 1.5293 1.5356 1.5359 1.103 1.4173 1.4155 1.4113 1.0948 1.4131 1.0967 1.4146 1.0955 1.4134 1.0955 1.0957 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 10 6 6 6 9 9 10 5 5 7 6 6 11 6 6 12 1 1 3 2 2 4 7 7 13 8 8 13 11 11 12 1 2 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 20 21 9 10 14 10 14 14 7 8 8 11 15 15 12 16 16 3 5 5 4 5 5 13 17 17 13 18 18 12 19 19 109.6514 109.488 113.7249 109.9322 109.9812 108.688 107.2964 106.9675 120.7965 119.6161 119.5807 119.9924 119.8809 120.1262 120.3428 119.7969 119.8603 122.8311 108.9975 128.1687 123.1293 110.4215 126.4139 120.351 119.6708 119.9781 119.9875 119.8339 120.1786 119.7451 120.1409 120.114 -DE/DX = 0.0|-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 D42 D43 D44 D45 20 20 21 21 9 9 10 10 14 14 6 6 10 10 14 14 6 6 9 9 14 14 5 5 8 8 5 5 7 7 6 6 15 15 6 6 16 16 7 7 17 17 8 8 18 1 1 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 9 9 10 10 6 6 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 3 5 4 5 7 8 7 8 7 8 1 3 1 3 1 3 2 4 2 4 2 4 11 15 11 15 12 16 12 16 13 17 13 17 13 18 13 18 12 19 12 19 11 19 11 2.5426 -178.0031 1.3962 -176.5673 -58.0914 122.8624 64.0268 -115.0194 -178.4466 2.5072 -170.0945 9.3223 67.1019 -113.4812 -48.2383 131.1786 95.0016 -82.8792 -139.9363 42.1829 -24.383 157.7362 -179.2961 0.9832 -0.2496 -179.9702 179.3459 -0.5585 0.288 -179.6165 0.0774 -179.7885 179.7974 -0.0686 -0.1532 179.8276 179.7512 -0.2681 0.0585 -179.942 179.9241 -0.0764 -0.0209 179.9796 -180.0016 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:13,11,12,7,8,6,5,9,10,1,3,2,4/E:(2,3)(4,5)(8,9)(10,12)(11,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1,13.1/rA:21OOO1O1CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s6;s6;s1s3s5;s2s4s5;s7;s8;s11s12;s5;s7;s8;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 4.142393 0.000000 2.269642 4.722633 0.000000 2.849473 2.270933 3.820633 0.000000 2.397725 2.393833 2.449834 2.448394 0.000000 3.705300 2.892105 2.818090 3.491836 1.491578 0.000000 4.531626 3.175387 3.439572 3.640260 2.500219 1.394887 0.000000 4.511898 3.883606 3.440541 4.785772 2.500277 1.394919 2.416014 0.000000 1.359174 3.746846 1.224305 2.860420 1.531049 2.504234 3.330463 3.330801 0.000000 2.898067 1.359139 3.568354 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1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13229 0.85943 0.95162 0.87196 1.05481 1.17551 1.24647 0.24630 0.37355 0.47198 1.13228 0.85943 0.95127 0.87248 1.23673 1.00125 1.23920 0.44851 0.18584 0.45830 1.13250 0.85917 0.97725 0.83979 1.25120 1.11682 1.02428 0.39858 0.28705 0.30871 1.13250 0.85916 0.97755 0.83595 1.04557 1.31260 1.03630 0.26085 0.43196 0.29540 1.17417 0.81389 0.72450 0.67913 0.90576 0.84794 0.94416 0.05691 0.08469 0.17719 1.17431 0.81396 0.75648 0.34485 0.88313 0.83735 0.89951 -0.16587 0.07812 -0.16537 1.17434 0.81398 0.75346 0.53893 0.93808 0.81286 0.88826 0.08004 0.21678 0.14654 1.17435 0.81402 0.75351 0.53494 0.93022 0.81227 0.89449 0.07626 0.21734 0.21761 1.17458 0.81397 0.80649 0.20844 0.80525 0.87974 0.77407 0.06968 0.14652 0.15731 1.17457 0.81389 0.80730 0.21366 0.81451 0.86615 0.78050 0.13476 0.12369 0.14760 1.17438 0.81410 0.75622 0.51335 0.92547 0.80506 0.89597 -0.01077 0.20616 0.15811 1.17438 0.81411 0.75638 0.50894 0.93132 0.80531 0.88942 0.05231 0.19857 0.09709 1.17438 0.81413 0.75648 0.52004 0.94564 0.80024 0.87825 0.14273 0.17206 0.04006 0.50636 0.21401 0.52095 0.23900 0.52107 0.24297 0.52041 0.24730 0.52043 0.24647 0.52032 0.24441 0.47655 0.13871 0.47643 0.13653 -0.4213 1.1012 1.6444 2.0234 -68.7445 -68.9358 -72.7024 -3.6572 3.1491 -5.0148 1.3831 1.1918 -2.5749 -3.6572 3.1491 -5.0148 -22.4539 35.5554 -0.7062 35.4299 -31.5534 0.5090 -5.5419 -1.5689 7.8804 16.6070 -1731.9108 -609.7911 -319.8716 -102.9797 1.3449 24.3272 9.8380 1.7140 -11.1201 -359.9373 -362.0809 -183.2564 13.0269 10.1560 -1.6730 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:13,11,12,7,8,6,5,9,10,1,3,2,4/E:(2,3)(4,5)(8,9)(10,12)(11,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1,13.1/rA:21OOO1O1CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s6;s6;s1s3s5;s2s4s5;s7;s8;s11s12;s5;s7;s8;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.766135 0.000000 2.323255 4.708815 0.000000 3.344770 2.325400 3.636454 0.000000 2.392104 2.408787 2.502652 2.488070 0.000000 3.763862 3.252427 2.955793 3.247348 1.529347 0.000000 4.482409 4.102253 3.080190 3.349888 2.562645 1.417297 0.000000 4.729199 3.856097 4.074780 4.483782 2.546007 1.415498 2.448074 0.000000 1.401135 3.614290 1.243201 2.936721 1.535629 2.566493 3.146821 3.670424 0.000000 2.922571 1.395572 3.467402 1.247653 1.535859 2.509833 3.122132 3.560605 2.495682 0.000000 5.838617 5.225270 4.247127 4.627835 3.856800 2.449562 1.411320 2.821572 4.474276 4.418047 0.000000 6.033069 5.038271 5.017683 5.507134 3.849895 2.453867 2.829046 1.413110 4.859816 4.741575 2.446019 0.000000 6.503550 5.624326 5.090718 5.568696 4.363843 2.834626 2.451670 2.447691 5.188273 5.092211 1.414639 1.413419 0.000000 2.527179 2.409915 3.216588 3.291397 1.103013 2.169884 3.465080 2.613454 2.140559 2.136413 4.619323 4.024778 4.845896 0.000000 4.251657 4.222681 2.775415 2.852306 2.769866 2.180194 1.094761 3.440465 2.981245 3.021038 2.177447 3.923804 3.443469 3.832078 0.000000 4.703466 3.784029 4.512857 4.887121 2.742432 2.179267 3.441982 1.096695 3.903808 3.782805 3.918260 2.177802 3.440535 2.343507 4.346852 0.000000 6.550097 6.034204 4.781378 5.118543 4.733950 3.440387 2.173145 3.917048 5.179715 5.143119 1.095479 3.439255 2.179440 5.590064 2.503072 5.013737 0.000000 6.853641 5.741660 5.960918 6.481311 4.721607 3.444306 3.924562 2.176549 5.762078 5.629318 3.440845 1.095523 2.180529 4.699967 5.019320 2.504153 4.347402 0.000000 7.580956 6.639769 6.070562 6.574759 5.459548 3.930335 3.443933 3.441295 6.251228 6.150452 2.181380 2.179991 1.095710 5.920241 4.347868 4.346238 2.512204 2.513877 0.000000 0.995320 4.715545 2.412663 4.006465 3.271978 4.519077 5.072000 5.520131 1.972771 3.795195 6.398320 6.761551 7.140677 3.472443 4.720038 5.543033 7.018476 7.597314 8.191610 0.000000 4.436727 0.996021 5.417820 2.412179 3.282681 4.052636 4.695393 4.704356 4.368726 1.966501 5.772121 5.782907 6.250463 3.391251 4.685659 4.696653 6.476197 6.490344 7.220653 5.324638 0.000000 1.2340145 0.5668484 0.4966155 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= 144 144 144 144 144 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 23302 LenC2= 4187 LenP2D= 14759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.04D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -647.542631147834 -647.430430286303 0.112200861532 -647.737936694408 -0.307506408105 -647.790564014151 -0.052627319743 -647.859797513405 -0.069233499254 -647.863291204228 -0.003493690823 -647.863424256933 -0.000133052705 -647.863486577254 -0.000062320321 -647.863490279493 -0.000003702239 -647.863532024733 -0.000041745240 -647.863531914417 0.000000110316 -647.863532192572 -0.000000278156 -647.863532213816 -0.000000021244 -647.863532234623 -0.000000020807 -647.863532235885 -0.000000001262 -647.863532235913 -0.000000000028 -647.863532235914 -0.000000000002 -647.863532236 17 6.456620253076e+02 -3.062075772326e+03 9.960084187346e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.65765686e-01 4.33257734e-01 6.46941640e-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 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 0.019421555 0.010348050 0.016734017 -0.017580216 0.007769219 0.021362200 -0.017850932 -0.026006841 -0.019306449 0.029671345 0.006602806 -0.026553689 0.014502811 0.001114473 0.010832779 0.002225430 0.002896029 0.000920795 -0.001621159 0.003064213 -0.009722887 -0.001120252 -0.004211084 0.006776726 -0.002874628 0.021182015 0.004107607 -0.010889125 -0.022021699 0.002147590 -0.002318237 0.004458351 -0.008543310 -0.006552053 -0.005228746 0.006745657 -0.012633844 0.000239372 -0.002019975 0.000745901 -0.000404646 0.006353160 0.006313424 0.002503809 -0.002779476 0.003819411 -0.002466128 0.005248111 -0.002170518 0.002968863 -0.005322048 -0.004090660 -0.002833165 0.004145517 -0.006699282 0.000227332 -0.001148449 0.003632805 -0.008929049 -0.005810873 0.006068223 0.008726825 -0.004167002 0.029671345 0.010609544 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -647.876953772967 -647.876995153977 -0.000041381010 -647.876994793424 0.000000360553 -647.876995380466 -0.000000587042 -647.876995533127 -0.000000152661 -647.876995555379 -0.000000022253 -647.876995556087 -0.000000000708 -647.876995556116 -0.000000000029 -647.876995556121 -0.000000000005 -647.876995556 9 6.449052925456e+02 -3.036392972485e+03 9.835890470151e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=59255026. IVT= 84292 IEndB= 84292 NGot= 402653184 MDV= 344986347 LenX= 344986347 LenY= 344964590 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.826677 -18.824140 -18.783422 -18.782362 -10.057185 -10.055157 -9.956175 -9.931335 -9.915218 -9.912918 -9.912430 -9.910804 -9.909768 -1.035826 -1.029837 -0.954164 -0.953535 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1.170417 1.237509 1.316757 1.343723 1.485737 1.573870 1.597815 1.677183 1.723758 22.268921 22.409070 22.449754 22.538096 22.551393 22.628612 22.658461 22.679210 22.772185 41.434665 41.444102 41.515909 41.530088 29.115922 29.115972 29.116753 29.116854 15.957371 15.957413 15.954156 15.955433 15.954898 15.955828 15.956238 15.955703 15.954529 2.485271 2.546836 2.854234 2.861228 1.502824 1.561434 1.608483 1.672558 1.921865 1.754595 1.422991 1.661682 1.440522 1.278071 1.655930 1.722656 2.372139 1.947445 1.478208 1.627251 1.711633 1.279328 1.612239 2.207678 2.110928 1.120496 1.508032 1.383069 2.387801 2.433545 2.245608 2.372681 1.267779 1.368541 2.291304 2.183132 1.427623 1.695507 1.606737 1.549944 1.737343 1.315632 1.393635 2.217269 1.218023 1.451684 2.150894 1.580874 1.405972 1.713887 1.909676 1.471650 1.051682 1.436102 1.196770 2.040916 1.480369 1.429074 1.537933 1.377931 1.490302 1.726770 1.561227 1.881292 1.543722 1.592330 1.811230 1.864591 1.876740 1.846833 2.076049 1.684489 2.011033 1.881119 2.088008 2.783279 2.188463 2.984083 1.638063 2.857053 1.872885 2.212320 2.353232 2.650091 2.712674 2.297224 2.972887 2.294227 2.078845 1.999100 2.686108 2.631265 2.670326 2.732846 2.763478 2.835531 2.825448 2.703500 2.795091 2.907586 2.942038 2.922663 2.890367 2.846757 2.737944 2.931798 2.953887 3.045638 2.807948 2.829105 2.692058 2.581826 2.764452 2.798327 2.896923 2.984539 4.850563 4.776347 5.194860 5.170401 57.408147 57.398954 57.398390 57.408161 57.405485 57.402546 57.387188 57.396973 57.382425 105.855348 105.852630 105.841940 105.842034 6.449052925456D+02 PT1291.700S Fri Jun 9 09:03:50 2017 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 O C C C C C C C C C H H H H H H H H -0.383917 -0.385288 -0.195345 -0.187839 -0.408346 0.543528 -0.363266 -0.425011 0.163940 0.123360 -0.238056 -0.227834 -0.244003 0.279632 0.240044 0.235959 0.232291 0.233093 0.235273 0.384741 0.387043 0.00000 -10.05516 -9.95617 -9.93133 -9.91522 -9.91292 -9.91243 -9.91080 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1.72376 22.26892 22.40907 22.44975 22.53810 22.55139 22.62861 22.65846 22.67921 22.77218 41.43466 41.44410 41.51591 41.53009 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.82668 -18.82414 -18.78342 -18.78236 -10.05718 -10.05516 -9.95617 -9.93133 -9.91522 -9.91292 -9.91243 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5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S 1.13237 0.85936 0.95486 0.88869 1.03238 1.19961 1.21221 0.25651 0.43053 0.44301 1.13238 0.85935 0.95700 0.88537 1.24374 1.05373 1.14519 0.48536 0.26499 0.37412 1.13256 0.85912 0.98123 0.84895 1.25391 1.07795 1.03907 0.41737 0.32605 0.25702 1.13255 0.85913 0.97912 0.84921 1.03662 1.23326 1.10312 0.35867 0.39108 0.27280 1.17421 0.81394 0.72222 0.71158 0.88990 0.84072 0.94544 0.05293 0.07110 0.18485 1.17438 0.81399 0.75268 0.39652 0.86277 0.80057 0.92278 -0.15836 0.20568 -0.24454 1.17439 0.81402 0.75466 0.55637 0.93540 0.75604 0.91986 0.07657 0.22035 0.12592 1.17440 0.81405 0.75383 0.55007 0.91995 0.76796 0.92230 0.07735 0.24530 0.19687 1.17468 0.81394 0.80738 0.24792 0.79367 0.81096 0.81454 0.08626 0.16675 0.11601 1.17468 0.81392 0.80886 0.23731 0.74335 0.87104 0.80393 0.16467 0.12140 0.06758 1.17441 0.81413 0.75591 0.52677 0.91570 0.75963 0.92947 -0.01427 0.24001 0.13128 1.17441 0.81415 0.75555 0.52215 0.92159 0.76279 0.92055 0.05627 0.23607 0.05903 1.17443 0.81416 0.75652 0.53520 0.93964 0.75633 0.90376 0.13598 0.23084 -0.00936 0.50495 0.20527 0.51233 0.22767 0.51602 0.25076 0.51551 0.25528 0.51579 0.25510 0.51562 0.25347 0.47140 0.14359 0.47159 0.14508 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 O C C C C C C C C C H H H H H H H H -0.409531 -0.401230 -0.193218 -0.215560 -0.406888 0.473510 -0.333562 -0.422072 0.167885 0.193249 -0.233055 -0.222561 -0.237503 0.289784 0.259995 0.233217 0.229206 0.229104 0.230902 0.385007 0.383321 0.00000 -3.19237870e-02 1.68249478e-01 8.15484746e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.0811 0.4276 2.0728 2.1180 -62.8436 -72.6295 -74.7009 -3.0047 1.9105 0.0130 7.2144 -2.5715 -4.6429 -3.0047 1.9105 0.0130 4.9768 16.6662 3.6724 34.4644 -21.4426 -4.5244 -13.5297 -0.1330 21.6107 17.6400 -1671.6419 -511.1315 -485.6844 -89.6068 -46.8035 15.9459 -6.5121 -11.0280 -76.9134 -369.7197 -388.2916 -195.7518 15.7920 26.5446 1.9376 0 -647.8769956 6.634E-9 5.376E-5 5.3637283,-1.9118341,-3.4518941,-2.2339396,1.4203778,0.0096788 C01 [X(C9H8O4)] -0.0319238 0.1682495 0.8154847 @ 0.000102310 0.000002455 0.000014162 -0.000002526 0.000067038 0.000124784 0.000046038 0.000063008 0.000106204 -0.000028651 -0.000013794 0.000059991 0.000111569 0.000067459 0.000005864 -0.000065083 0.000001610 -0.000019800 0.000035345 -0.000003766 0.000029525 0.000026253 0.000000297 -0.000002618 -0.000175949 -0.000079246 -0.000150021 -0.000024207 -0.000088416 -0.000187259 -0.000008475 -0.000007750 -0.000010921 -0.000008603 -0.000006692 0.000009835 -0.000004219 0.000004830 0.000003774 -0.000013086 -0.000005008 0.000012300 -0.000000168 0.000004547 -0.000010367 0.000000978 0.000002350 0.000005603 -0.000002833 -0.000004003 -0.000000719 -0.000001303 -0.000004763 0.000004374 -0.000005255 -0.000005958 0.000006677 0.000009817 -0.000002265 0.000008535 0.000008048 0.000008068 -0.000009923 172.09389999999996 AuxInfo=1/0/N:13,11,12,7,8,6,5,9,10,1,3,2,4/E:(2,3)(4,5)(8,9)(10,12)(11,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1,13.1/rA:21OOO1O1CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s6;s6;s1s3s5;s2s4s5;s7;s8;s11s12;s5;s7;s8;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000075791 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C9H8O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 172.09389999999996 0 1 AuxInfo=1/0/N:13,11,12,7,8,6,5,9,10,1,3,2,4/E:(2,3)(4,5)(8,9)(10,12)(11,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1,13.1/rA:21OOO1O1CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s6;s6;s1s3s5;s2s4s5;s7;s8;s11s12;s5;s7;s8;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16692.inp" -scrdir="/scratch/" chk=000075791-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 000075791 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 16 16 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000209 0.000061 0.041192 0.016692 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.541469e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 760.0216644371 146 344 146 47 47 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 21 21 21 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:13,11,12,7,8,6,5,9,10,1,3,2,4/E:(2,3)(4,5)(8,9)(10,12)(11,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1,13.1/rA:21OOO1O1CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s6;s6;s1s3s5;s2s4s5;s7;s8;s11s12;s5;s7;s8;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 3.766134 0.000000 2.323255 4.708814 0.000000 3.344770 2.325399 3.636454 0.000000 2.392105 2.408787 2.502651 2.488071 0.000000 3.763862 3.252427 2.955792 3.247348 1.529347 0.000000 4.482409 4.102253 3.080190 3.349889 2.562645 1.417297 0.000000 4.729199 3.856097 4.074779 4.483782 2.546007 1.415499 2.448074 0.000000 1.401135 3.614290 1.243200 2.936722 1.535630 2.566493 3.146822 3.670425 0.000000 2.922571 1.395571 3.467402 1.247653 1.535860 2.509833 3.122133 3.560605 2.495682 0.000000 5.838618 5.225271 4.247127 4.627836 3.856799 2.449562 1.411320 2.821571 4.474277 4.418048 0.000000 6.033069 5.038271 5.017683 5.507134 3.849895 2.453867 2.829046 1.413110 4.859816 4.741576 2.446019 0.000000 6.503550 5.624326 5.090717 5.568696 4.363843 2.834625 2.451669 2.447691 5.188273 5.092211 1.414639 1.413419 0.000000 2.527179 2.409914 3.216587 3.291396 1.103013 2.169885 3.465080 2.613454 2.140559 2.136413 4.619323 4.024778 4.845896 0.000000 4.251658 4.222681 2.775415 2.852307 2.769866 2.180194 1.094762 3.440465 2.981245 3.021038 2.177447 3.923805 3.443469 3.832079 0.000000 4.703465 3.784029 4.512856 4.887120 2.742432 2.179267 3.441982 1.096695 3.903808 3.782805 3.918260 2.177802 3.440535 2.343507 4.346852 0.000000 6.550097 6.034204 4.781377 5.118544 4.733950 3.440387 2.173145 3.917047 5.179715 5.143120 1.095479 3.439254 2.179439 5.590064 2.503072 5.013737 0.000000 6.853641 5.741660 5.960918 6.481311 4.721606 3.444306 3.924562 2.176549 5.762079 5.629318 3.440845 1.095523 2.180530 4.699967 5.019320 2.504153 4.347402 0.000000 7.580957 6.639769 6.070562 6.574760 5.459548 3.930335 3.443933 3.441296 6.251229 6.150453 2.181380 2.179992 1.095711 5.920241 4.347869 4.346239 2.512204 2.513877 0.000000 0.995321 4.715544 2.412664 4.006465 3.271979 4.519078 5.072000 5.520132 1.972771 3.795196 6.398320 6.761551 7.140677 3.472443 4.720038 5.543032 7.018476 7.597315 8.191611 0.000000 4.436727 0.996021 5.417820 2.412179 3.282682 4.052636 4.695394 4.704357 4.368727 1.966501 5.772122 5.782908 6.250463 3.391250 4.685659 4.696653 6.476198 6.490344 7.220653 5.324638 0.000000 C9H8O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 172.09389999999996 AuxInfo=1/0/N:13,11,12,7,8,6,5,9,10,1,3,2,4/E:(2,3)(4,5)(8,9)(10,12)(11,13)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,11.1,13.1/rA:21OOO1O1CC3C3C3C3C3C3C3C3HHHHHHHH/rB:;;;;s5;s6;s6;s1s3s5;s2s4s5;s7;s8;s11s12;s5;s7;s8;s11;s12;s13;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;; 1.2340147 0.5668484 0.4966155 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 23302 LenC2= 4187 LenP2D= 14759. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 146 RedAO= T EigKep= 1.04D-03 NBF= 146 NBsUse= 146 1.00D-06 EigRej= -1.00D+00 NBFU= 146 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 145 145 145 145 145 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -647.566437876646 -647.395978434490 0.170459442156 -647.736533050393 -0.340554615903 -647.717268527875 0.019264522519 -647.842500757895 -0.125232230021 -647.876368179438 -0.033867421543 -647.876750036374 -0.000381856936 -647.876951170830 -0.000201134456 -647.876963792298 -0.000012621467 -647.876966393357 -0.000002601059 -647.876964979478 0.000001413879 -647.876965034333 -0.000000054855 -647.876965064552 -0.000000030219 -647.876965097002 -0.000000032449 -647.876965110434 -0.000000013432 -647.876965110626 -0.000000000193 -647.876965110647 -0.000000000020 -647.876965110664 -0.000000000017 -647.876965111 18 6.449054703425e+02 -3.036393293394e+03 9.835891935037e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=59255266. IVT= 84532 IEndB= 84532 NGot= 939524096 MDV= 881857019 LenX= 881857019 LenY= 881835262 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 21. Will process 22 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523736 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=59177104. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 10731 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 7.05D-15 1.52D-09 XBig12= 2.27D+02 7.82D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 7.05D-15 1.52D-09 XBig12= 6.78D+01 1.86D+00. 63 vectors produced by pass 2 Test12= 7.05D-15 1.52D-09 XBig12= 3.14D-01 7.74D-02. 63 vectors produced by pass 3 Test12= 7.05D-15 1.52D-09 XBig12= 2.22D-04 1.74D-03. 50 vectors produced by pass 4 Test12= 7.05D-15 1.52D-09 XBig12= 5.89D-08 2.39D-05. 9 vectors produced by pass 5 Test12= 7.05D-15 1.52D-09 XBig12= 5.77D-12 3.16D-07. 3 vectors produced by pass 6 Test12= 7.05D-15 1.52D-09 XBig12= 1.01D-15 3.38D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 314 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.145 -2.968 80.341 0.304 -13.972 97.052 232.205 -12.115 137.598 1.288 -53.041 214.616 (Enter /mnt/data/applications/G09/g09/l716.exe) PT797.800S Fri Jun 9 13:58:02 2017 -18.82667 -18.82414 -18.78342 -18.78236 -10.05718 -10.05515 -9.95616 -9.93132 -9.91521 -9.91292 -9.91243 -9.91080 -9.90977 -1.03583 -1.02984 -0.95416 -0.95353 -0.79238 -0.74713 -0.68103 -0.67092 -0.60997 -0.57142 -0.55547 -0.52764 -0.47726 -0.46904 -0.45712 -0.43348 -0.42543 -0.41548 -0.40523 -0.39557 -0.38501 -0.37780 -0.36533 -0.35212 -0.34876 -0.32646 -0.31218 -0.30706 -0.29238 -0.28875 -0.25293 -0.24934 -0.23039 -0.22831 -0.07499 -0.06618 -0.04290 -0.03770 0.02364 0.03238 0.08821 0.09125 0.10329 0.11454 0.12848 0.13342 0.14363 0.14706 0.15991 0.16917 0.18512 0.20241 0.21072 0.22894 0.23109 0.26321 0.26679 0.27733 0.28312 0.28673 0.30581 0.32153 0.33414 0.34021 0.34763 0.35621 0.36457 0.38237 0.38772 0.39679 0.39983 0.40616 0.42497 0.43363 0.43879 0.46243 0.47282 0.47994 0.49626 0.50280 0.52209 0.55351 0.58449 0.59373 0.61076 0.61270 0.62327 0.63820 0.65403 0.66560 0.69625 0.70682 0.72630 0.74851 0.77496 0.81626 0.82536 0.83963 0.84870 0.88796 0.90565 0.91509 0.93607 0.94756 0.98276 0.98637 1.01740 1.04393 1.08605 1.11780 1.15725 1.17042 1.23750 1.31680 1.34371 1.48573 1.57388 1.59779 1.67720 1.72377 22.26893 22.40907 22.44976 22.53810 22.55139 22.62862 22.65847 22.67921 22.77219 41.43467 41.44410 41.51591 41.53009 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 O C C C C C C C C C H H H H H H H H -0.409540 -0.401260 -0.193250 -0.215565 -0.406686 0.473711 -0.333720 -0.422161 0.167885 0.193235 -0.233117 -0.222554 -0.237482 0.289736 0.260032 0.233215 0.229230 0.229091 0.230894 0.384997 0.383310 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O O C C C C C C C C C -0.024543 -0.017950 -0.193250 -0.215565 -0.116950 0.473711 -0.073688 -0.188946 0.167885 0.193235 -0.003887 0.006537 -0.006588 0.00000 9.59938748e-03 5.61485842e-01 -6.15694506e-01 1.33144777e+02 -2.96818189e+00 8.03409693e+01 3.04041436e-01 -1.39720178e+01 9.70522227e+01 -10.0620 -7.1382 -5.6150 0.0010 0.0011 0.0014 30.5281 36.1949 48.6665 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 30.4854 36.1420 48.6578 85.8772 127.0537 143.0160 241.2717 304.0431 315.0030 370.3623 402.6074 485.9452 508.7963 532.1482 598.8573 609.8445 618.0759 640.3871 684.3126 700.0978 710.7203 765.6162 842.3811 849.1939 901.4441 904.4564 946.5239 974.7930 991.0589 997.2984 1027.7366 1040.7577 1054.5850 1085.8871 1174.1067 1189.3678 1193.7856 1222.4765 1243.9381 1302.8812 1325.1649 1341.0875 1386.2057 1444.1066 1483.8793 1596.2849 1612.5747 1657.8160 1683.7051 3059.6812 3122.5989 3131.8267 3144.7690 3157.1814 3169.2725 3511.3098 3520.0884 9.4316 4.5515 8.7918 6.4450 6.6403 6.2108 4.7879 6.1565 7.4066 8.0791 2.7975 3.4552 2.8287 3.0476 2.4062 2.1156 2.7409 2.2811 4.4006 2.0372 3.1713 2.0284 5.1728 1.2569 5.6209 1.9073 2.6713 1.3961 6.2375 1.3269 2.2888 2.3745 2.4715 1.6238 1.0620 1.5913 1.1582 1.4267 1.8925 2.0696 1.9473 1.3563 7.6184 2.1668 2.2747 6.1327 6.0362 8.5795 9.7321 1.0835 1.0866 1.0878 1.0925 1.0963 1.1010 1.0640 1.0642 0.0052 0.0035 0.0123 0.0280 0.0632 0.0748 0.1642 0.3353 0.4330 0.6529 0.2672 0.4807 0.4314 0.5085 0.5084 0.4636 0.6169 0.5512 1.2141 0.5883 0.9438 0.7005 2.1627 0.5340 2.6911 0.9193 1.4101 0.7816 3.6096 0.7776 1.4244 1.5154 1.6195 1.1281 0.8625 1.3263 0.9725 1.2563 1.7254 2.0699 2.0148 1.4372 8.6252 2.6624 2.9510 9.2071 9.2482 13.8926 16.2551 5.9762 6.2426 6.2861 6.3656 6.4382 6.5157 7.7293 7.7695 1.1587 0.2177 2.0414 1.0303 0.7830 1.8439 0.9934 0.6826 7.0992 2.0934 0.1354 4.5092 15.1434 7.9935 136.1872 86.5652 84.9754 82.2992 25.3098 39.5682 37.9042 28.9937 13.9382 0.2582 17.1567 1.2426 4.6522 0.0233 3.1488 0.4086 7.7086 231.4500 319.9979 27.3012 0.4689 8.5485 0.2559 7.7500 1.8490 51.2651 92.7371 15.7916 1.9713 11.2726 16.8094 1.9417 3.9861 171.0766 231.6324 2.3389 4.0352 1.9918 25.1616 23.9821 11.5563 31.0245 32.6908 8 8 8 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 -0.14 0.16 0.41 -0.22 -0.07 -0.20 0.11 -0.14 -0.37 0.19 0.11 -0.01 0.02 -0.02 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