Gaussian 09 GINC-KIMIK2123 CBGUSER 000052617 EM64L-G09RevD.01 18-May-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 236.27179999999987 0 1 AuxInfo=1/0/N:13,14,9,10,12,11,16,15,5,6,8,7,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.2,14.2,15.1,16.1/rA:22S1S1N2N2C3C3C3C3C3C3C3C3C3C3C2C2HHHHHH/rB:;;;;s5;s3s5;s4s6;s5;s6;s7;s8;s9s12;s10s11;s1s3;s2s4;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13697.inp" -scrdir="/scratch/" chk=000052617.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000052617 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 14 15 16 7 15 8 16 6 7 9 8 10 11 12 13 17 14 18 14 19 13 20 21 22 1.5941 1.5942 1.403 1.1786 1.4033 1.1786 1.4152 1.4044 1.4043 1.4044 1.4044 1.3952 1.3952 1.3952 1.0873 1.3952 1.0873 1.3917 1.0873 1.3917 1.0872 1.0862 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 6 6 7 5 5 8 3 3 5 4 4 6 5 5 13 6 6 14 7 7 14 8 8 13 9 9 12 10 10 11 3 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 13 13 13 14 14 14 15 16 7 9 9 8 10 10 5 11 11 6 12 12 13 17 17 14 18 18 14 19 19 13 20 20 12 21 21 11 22 22 113.074 113.0662 119.2764 119.2827 121.4409 119.2708 119.2744 121.4548 121.574 117.7414 120.6846 121.568 117.7458 120.6862 120.6735 121.8143 117.5098 120.6784 121.8015 117.518 120.0339 120.7586 119.2072 120.0343 120.7575 119.2079 120.0525 119.9485 119.9989 120.0523 119.9503 119.9973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A33 A34 A35 A36 1 2 1 2 15 16 15 16 3 4 3 4 2 1 2 1 -1 -1 -2 -2 181.1854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 181.1851 180.3619 180.3601 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 15 15 16 16 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 3 3 5 5 4 4 6 6 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 20 3 3 4 4 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 7 7 8 8 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 13 13 13 13 5 11 6 12 8 10 8 10 3 11 3 11 13 17 13 17 4 12 4 12 14 18 14 18 14 19 14 19 13 20 13 20 12 21 12 21 11 22 11 22 10 22 10 22 9 21 9 21 -90.0259 90.002 -90.0286 90.0084 179.9953 0.0139 -0.0139 -179.9953 -179.9855 -0.0142 0.024 179.9952 0.0332 179.4649 -179.9762 -0.5445 -179.9764 -0.0145 0.0046 179.9665 -0.0093 179.4564 -179.9903 -0.5246 179.982 0.187 0.0096 -179.7854 179.9874 0.1854 0.0241 -179.7779 -0.024 179.8244 -179.4795 0.369 0.0047 179.845 -179.4833 0.3571 -0.0047 -179.845 179.7934 -0.0469 -0.0048 -179.8532 179.8002 -0.0482 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 117 132 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 22 22 22 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= 6786 NPrTT= 34282 LenC2= 6038 LenP2D= 20260. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.09D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01638 0.01650 0.01910 0.01991 0.02001 0.02021 0.02073 0.02083 0.02090 0.02092 0.02156 0.02160 0.02165 0.02168 0.02177 0.02180 0.02186 0.03465 0.04621 0.04621 0.04963 0.11398 0.15011 0.16000 0.16000 0.16000 0.16002 0.16112 0.22060 0.22120 0.23376 0.23497 0.24944 0.24963 0.25000 0.25000 0.26168 0.35125 0.35130 0.35136 0.35244 0.35256 0.35295 0.38201 0.38616 0.41434 0.43678 0.43786 0.45101 0.45662 0.45758 0.45784 0.46381 0.46685 0.47289 0.51859 0.52366 0.54696 1.16362 1.36473 RFO step: Lambda=-1.60438773D-05. 1 2 3 0.00176139 0.00001347 0.00000000 0.00000755 0.00000041 0.00000041 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 3.07878 3.07877 2.60377 2.28004 2.60378 2.28004 2.73100 2.74117 2.70295 2.74118 2.70294 2.65747 2.65746 2.64225 2.06728 2.64225 2.06728 2.68682 2.06754 2.68682 2.06755 2.06817 2.06817 3.12543 3.12540 2.05991 2.09555 2.12773 2.05991 2.09555 2.12773 2.08627 2.09090 2.10602 2.08626 2.09091 2.10601 2.09992 2.08524 2.09803 2.09992 2.08524 2.09802 2.09719 2.08170 2.10429 2.09719 2.08171 2.10429 2.10778 2.09713 2.07827 2.10778 2.09713 2.07828 3.14212 3.14217 3.23904 3.23911 -1.64118 1.50256 -1.64120 1.50254 3.14052 -0.00052 -0.00054 -3.14158 -3.13864 0.00079 0.00241 -3.14135 0.00028 3.14151 -3.14076 0.00047 -3.13864 0.00079 0.00239 -3.14136 0.00026 3.14150 -3.14076 0.00048 3.13863 -0.00260 -0.00079 3.14116 3.13864 -0.00261 -0.00078 3.14116 -0.00025 3.14048 -3.14148 -0.00074 -0.00024 3.14049 -3.14148 -0.00075 0.00051 -3.14023 -3.14145 0.00100 0.00051 -3.14024 -3.14144 0.00100 0.00007 0.00007 0.00008 0.00227 0.00008 0.00227 0.00060 -0.00041 0.00011 -0.00041 0.00011 -0.00004 -0.00004 -0.00003 -0.00002 -0.00003 -0.00002 0.00033 -0.00010 0.00033 -0.00010 0.00001 0.00001 0.00013 0.00013 -0.00019 -0.00006 0.00025 -0.00019 -0.00006 0.00025 -0.00032 -0.00009 0.00040 -0.00032 -0.00009 0.00041 0.00003 -0.00003 0.00000 0.00003 -0.00003 0.00000 -0.00022 0.00005 0.00018 -0.00022 0.00005 0.00018 0.00004 -0.00014 0.00011 0.00004 -0.00014 0.00011 0.00006 0.00006 -0.00058 -0.00058 0.00001 -0.00001 0.00001 -0.00001 0.00003 0.00001 0.00001 0.00000 -0.00005 -0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00003 -0.00002 -0.00005 -0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00003 -0.00002 0.00005 0.00003 0.00002 0.00001 0.00005 0.00003 0.00002 0.00001 0.00001 0.00003 0.00000 0.00002 0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00003 0.00000 -0.00002 -0.00002 -0.00003 0.00000 -0.00002 -0.00037 -0.00037 0.00048 -0.00014 0.00048 -0.00014 -0.00001 -0.00039 0.00007 -0.00040 0.00007 0.00001 0.00001 0.00038 0.00004 0.00038 0.00004 -0.00021 0.00015 -0.00021 0.00015 0.00002 0.00002 0.00187 0.00187 0.00025 -0.00021 -0.00004 0.00025 -0.00021 -0.00004 0.00019 -0.00020 0.00001 0.00019 -0.00020 0.00001 -0.00002 0.00072 -0.00069 -0.00002 0.00071 -0.00069 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00026 0.00028 -0.00002 -0.00026 0.00028 -0.00038 -0.00038 -0.00153 -0.00153 -0.00056 0.00013 -0.00056 0.00013 -0.00040 -0.00038 -0.00038 -0.00036 0.00090 0.00020 0.00088 0.00018 0.00026 0.00024 0.00028 0.00026 0.00089 0.00020 0.00087 0.00018 0.00026 0.00024 0.00028 0.00026 -0.00059 -0.00043 0.00011 0.00027 -0.00059 -0.00042 0.00011 0.00027 0.00006 -0.00015 0.00008 -0.00013 0.00006 -0.00016 0.00008 -0.00013 -0.00024 -0.00003 -0.00041 -0.00020 -0.00024 -0.00003 -0.00041 -0.00020 -0.00041 -0.00040 0.00105 0.00178 0.00105 0.00178 0.00132 -0.00148 0.00024 -0.00149 0.00025 -0.00019 -0.00019 0.00035 -0.00002 0.00034 -0.00002 0.00039 -0.00014 0.00039 -0.00014 0.00004 0.00005 -0.00044 -0.00044 -0.00047 -0.00048 0.00094 -0.00047 -0.00048 0.00095 -0.00094 -0.00065 0.00159 -0.00094 -0.00066 0.00160 0.00022 0.00060 -0.00082 0.00022 0.00060 -0.00082 -0.00107 0.00016 0.00091 -0.00107 0.00015 0.00092 0.00020 -0.00118 0.00098 0.00020 -0.00118 0.00098 0.00162 0.00147 -0.01447 -0.01448 0.00100 -0.00085 0.00100 -0.00084 0.00097 -0.00002 -0.00001 -0.00099 -0.00202 -0.00016 -0.00103 0.00083 -0.00019 0.00028 -0.00121 -0.00073 -0.00202 -0.00017 -0.00102 0.00084 -0.00018 0.00028 -0.00121 -0.00074 0.00240 0.00178 0.00054 -0.00009 0.00240 0.00178 0.00054 -0.00008 0.00057 0.00128 0.00009 0.00080 0.00056 0.00127 0.00010 0.00081 -0.00074 -0.00144 -0.00011 -0.00081 -0.00074 -0.00144 -0.00012 -0.00082 -0.00078 -0.00078 0.00153 0.00164 0.00153 0.00164 0.00131 -0.00188 0.00031 -0.00189 0.00032 -0.00018 -0.00017 0.00073 0.00003 0.00072 0.00003 0.00018 0.00001 0.00018 0.00001 0.00007 0.00007 0.00143 0.00143 -0.00022 -0.00069 0.00090 -0.00022 -0.00069 0.00091 -0.00075 -0.00085 0.00160 -0.00075 -0.00087 0.00161 0.00020 0.00132 -0.00152 0.00020 0.00131 -0.00151 -0.00108 0.00016 0.00092 -0.00108 0.00016 0.00093 0.00018 -0.00145 0.00126 0.00019 -0.00144 0.00125 0.00123 0.00110 -0.01600 -0.01600 0.00044 -0.00072 0.00044 -0.00071 0.00056 -0.00040 -0.00039 -0.00136 -0.00112 0.00004 -0.00015 0.00102 0.00007 0.00052 -0.00093 -0.00047 -0.00113 0.00004 -0.00014 0.00102 0.00008 0.00052 -0.00093 -0.00049 0.00181 0.00135 0.00064 0.00018 0.00181 0.00136 0.00064 0.00020 0.00062 0.00112 0.00017 0.00066 0.00062 0.00112 0.00018 0.00067 -0.00098 -0.00147 -0.00052 -0.00101 -0.00098 -0.00148 -0.00053 -0.00102 3.07800 3.07800 2.60529 2.28168 2.60530 2.28167 2.73231 2.73929 2.70326 2.73929 2.70326 2.65729 2.65728 2.64298 2.06731 2.64298 2.06731 2.68700 2.06756 2.68700 2.06756 2.06824 2.06824 3.12686 3.12683 2.05969 2.09487 2.12863 2.05968 2.09487 2.12864 2.08552 2.09005 2.10762 2.08551 2.09005 2.10762 2.10012 2.08655 2.09651 2.10012 2.08655 2.09652 2.09611 2.08186 2.10521 2.09611 2.08186 2.10521 2.10797 2.09569 2.07953 2.10797 2.09569 2.07953 3.14335 3.14327 3.22304 3.22311 -1.64074 1.50184 -1.64076 1.50182 3.14108 -0.00092 -0.00093 3.14025 -3.13976 0.00083 0.00226 -3.14033 0.00035 -3.14116 3.14150 0.00000 -3.13976 0.00083 0.00225 -3.14034 0.00033 -3.14117 3.14150 0.00000 3.14044 -0.00125 -0.00015 3.14135 3.14045 -0.00125 -0.00014 3.14135 0.00037 -3.14158 -3.14131 -0.00008 0.00038 -3.14158 -3.14131 -0.00008 -0.00048 3.14148 3.14122 -0.00001 -0.00048 3.14147 3.14122 -0.00002 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.002274 0.000349 0.009953 0.001764 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.693099e-05 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 2 3 3 4 4 5 5 5 6 6 7 8 9 9 10 10 11 11 12 12 13 14 15 16 7 15 8 16 6 7 9 8 10 11 12 13 17 14 18 14 19 13 20 21 22 1.6292 1.6292 1.3779 1.2065 1.3779 1.2065 1.4452 1.4506 1.4303 1.4506 1.4303 1.4063 1.4063 1.3982 1.094 1.3982 1.094 1.4218 1.0941 1.4218 1.0941 1.0944 1.0944 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0023|-DE/DX = 0.0001|-DE/DX = 0.0023|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = -0.0004|-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 = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 7 8 6 6 7 5 5 8 3 3 5 4 4 6 5 5 13 6 6 14 7 7 14 8 8 13 9 9 12 10 10 11 3 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 13 13 13 14 14 14 15 16 7 9 9 8 10 10 5 11 11 6 12 12 13 17 17 14 18 18 14 19 19 13 20 20 12 21 21 11 22 22 179.0741 179.0723 118.0239 120.0662 121.9099 118.024 120.0662 121.9097 119.5342 119.7998 120.6659 119.5339 119.8005 120.6656 120.3166 119.4752 120.2082 120.3168 119.4753 120.2078 120.1602 119.2727 120.5671 120.1604 119.2729 120.5667 120.7672 120.1568 119.076 120.7669 120.1565 119.0765 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001 A33 A34 A35 1 2 1 15 16 15 3 4 3 2 1 2 -1 -1 -2 180.0301 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0006 180.0331 185.5836 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 15 15 16 16 7 7 9 9 6 6 9 9 6 6 7 7 5 5 10 10 5 5 8 8 3 3 5 5 4 4 6 6 5 5 17 17 6 6 18 18 7 7 19 19 8 8 20 3 3 4 4 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 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 7 7 8 8 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 13 13 13 5 11 6 12 8 10 8 10 3 11 3 11 13 17 13 17 4 12 4 12 14 18 14 18 14 19 14 19 13 20 13 20 12 21 12 21 11 22 11 22 10 22 10 22 9 21 9 -94.0329 86.0902 -94.0338 86.089 179.9385 -0.0298 -0.0308 180.0009 -179.8306 0.0451 0.138 -179.9862 0.0159 -180.0049 180.0479 0.027 -179.8306 0.0454 0.1371 -179.9869 0.0148 -180.0052 180.0478 0.0278 179.8304 -0.1491 -0.045 179.9754 179.8309 -0.1493 -0.0448 179.975 -0.0144 -180.0635 -179.9934 -0.0425 -0.0138 -180.0632 -179.9937 -0.043 0.0291 180.0779 180.0083 0.0572 0.029 180.0775 180.0089 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.27179999999987 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-970.7756 -367.5414 -0.0066 0.0119 -26.3336 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.27179999999987 AuxInfo=1/0/N:13,14,9,10,12,11,16,15,5,6,8,7,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.2,14.2,15.1,16.1/rA:22S1S1N2N2C3C3C3C3C3C3C3C3C3C3C2C2HHHHHH/rB:;;;;s5;s3s5;s4s6;s5;s6;s7;s8;s9s12;s10s11;s1s3;s2s4;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.573572 0.000000 2.835562 8.824677 0.000000 8.824662 2.835557 6.154901 0.000000 5.088503 6.490398 2.443986 3.743349 0.000000 6.490381 5.088523 3.743341 2.443991 1.445183 0.000000 4.213413 7.512893 1.377854 4.925989 1.450562 2.482450 0.000000 7.512875 4.213412 4.925991 1.377859 2.482458 1.450569 3.800643 0.000000 4.937692 7.056922 2.885864 4.221437 1.430339 2.491116 2.518613 2.843640 0.000000 7.056917 4.937727 4.221426 2.885861 2.491115 1.430337 2.843634 2.518615 3.796642 0.000000 5.060610 7.388594 2.408729 5.134821 2.482445 2.847576 1.406270 4.297886 3.797862 2.451622 0.000000 7.388561 5.060596 5.134820 2.408738 2.847577 2.482444 4.297880 1.406266 2.451624 3.797857 5.143334 0.000000 6.205673 6.451454 4.283563 3.708190 2.453552 2.860500 3.791081 2.451171 1.398218 4.290726 4.935943 1.421805 0.000000 6.451464 6.205713 3.708181 4.283562 2.860504 2.453554 2.451171 3.791088 4.290731 1.398219 1.421804 4.935943 5.129935 0.000000 1.629219 9.988237 1.206546 7.275362 3.532984 4.899718 2.584316 5.999065 3.631912 5.427836 3.502166 6.033802 4.995874 4.862544 0.000000 9.988221 1.629216 7.275358 1.206544 4.899722 3.532987 5.999060 2.584318 5.427845 3.631907 6.033797 3.502175 4.862552 4.995869 8.419582 0.000000 4.047242 8.150813 2.555506 5.315365 2.186884 3.479084 2.749554 3.937592 1.093960 4.674688 4.148749 3.443409 2.165865 4.930455 2.958715 6.521754 0.000000 8.150808 4.047284 5.315355 2.555500 3.479084 2.186884 3.937585 2.749555 4.674689 1.093960 3.443406 4.148745 4.930451 2.165863 6.521745 2.958707 5.628892 0.000000 4.854407 8.362948 2.637063 6.206224 3.469496 3.941673 2.163167 5.391949 4.678454 3.442273 1.094098 6.209655 5.906544 2.191064 3.472459 7.065187 4.845524 4.346611 0.000000 8.362909 4.854389 6.206223 2.637079 3.941674 3.469499 5.391943 2.163167 3.442272 4.678455 6.209657 1.094098 2.191061 5.906549 7.065190 3.472478 4.346610 4.845528 7.284220 0.000000 6.451664 7.199454 4.943351 4.581209 3.447607 3.954868 4.680721 3.434528 2.165708 5.385132 5.914217 2.175249 1.094430 6.200247 5.457145 5.669870 2.498444 6.006887 6.834618 2.510099 0.000000 7.199478 6.451701 4.581205 4.943341 3.954872 3.447606 3.434533 4.680722 5.385137 2.165706 2.175254 5.914213 6.200245 1.094430 5.669867 5.457128 6.006892 2.498435 2.510115 6.834618 7.277734 0.000000 1.2218483 0.1690254 0.1484851 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= 175 175 175 175 175 MxSgAt= 22 MxSgA2= 22. 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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 22 22 22 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= 6786 NPrTT= 34282 LenC2= 5850 LenP2D= 19534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.35D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 169 170 170 170 170 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1365.30639621489 -1365.19479307438 0.111603140505 -1365.40082081126 -0.206027736878 -1365.46401950415 -0.063198692896 -1365.50653654565 -0.042517041493 -1365.51495571368 -0.008419168036 -1365.51596709005 -0.001011376366 -1365.51602452630 -0.000057436247 -1365.51602895388 -0.000004427584 -1365.51602356514 0.000005388744 -1365.51602310101 0.000000464124 -1365.51602363020 -0.000000529189 -1365.51602375395 -0.000000123753 -1365.51602393304 -0.000000179084 -1365.51602393372 -0.000000000681 -1365.51602393387 -0.000000000151 -1365.51602393387 0.000000000005 -1365.51602393385 0.000000000011 -1365.51602393 18 1.362123168022e+03 -5.471457369400e+03 1.615915310977e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327059. IVT= 127258 IEndB= 127258 NGot= 4160749568 MDV= 4002798050 LenX= 4002798050 LenY= 4002762265 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.88673834e-04 -2.08258246e-04 2.26175155e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 16 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 -0.007847986 -0.003245540 -0.015124287 0.007849366 0.003245400 -0.015130552 0.031062393 0.007983456 0.087209491 -0.031250958 -0.008074973 0.087380206 -0.006067494 -0.013922705 0.000748796 0.006016034 0.013975613 0.000804746 0.020530371 0.040599840 0.027392551 -0.020399349 -0.040496227 0.027399887 0.000202920 -0.026428987 0.000745372 -0.000158345 0.026313037 0.000687161 -0.017400497 -0.005149848 0.000426389 0.017404067 0.005200039 0.000417129 -0.022125688 -0.005324941 -0.000596023 0.022069263 0.005320363 -0.000571436 -0.070080630 -0.031970725 -0.101730346 0.070123022 0.031972368 -0.101888142 -0.006288767 0.001688018 0.000223407 0.006312754 -0.001655854 0.000231581 -0.006120237 -0.000118633 0.000684828 0.006166973 0.000086498 0.000687125 -0.000233403 -0.005532889 0.000000685 0.000236191 0.005536693 0.000001433 0.101888142 0.030129808 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1365.59839148344 -1365.60004114774 -0.001649664294 -1365.59997347318 0.000067674555 -1365.60006397486 -0.000090501675 -1365.60006427762 -0.000000302766 -1365.60006760975 -0.000003332124 -1365.60020276214 -0.000135152391 -1365.60020298674 -0.000000224607 -1365.60020294002 0.000000046725 -1365.60020300259 -0.000000062568 -1365.60020300304 -0.000000000449 -1365.60020300395 -0.000000000912 -1365.60020300397 -0.000000000019 -1365.60020300400 -0.000000000030 -1365.60020300 14 1.360743982822e+03 -5.339452597573e+03 1.550677175086e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161327059. IVT= 127258 IEndB= 127258 NGot= 4160749568 MDV= 4002798050 LenX= 4002798050 LenY= 4002762265 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.093097 -88.093096 -14.063736 -14.063736 -10.014191 -10.014190 -9.994551 -9.994535 -9.952695 -9.952464 -9.938077 -9.938067 -9.935677 -9.935672 -9.933194 -9.933186 -7.694621 -7.694613 -5.718498 -5.718498 -5.708166 -5.708166 -5.707692 -5.707692 -0.916125 -0.914733 -0.827688 -0.787014 -0.755973 -0.740451 -0.714549 -0.707075 -0.697817 -0.631009 -0.624711 -0.593858 -0.561975 -0.510898 -0.478979 -0.467526 -0.465304 -0.430782 -0.417739 -0.417548 -0.407206 -0.400263 -0.399645 -0.386590 -0.372370 -0.369809 -0.364737 -0.361304 -0.340480 -0.327518 -0.320350 -0.292851 -0.261577 -0.254333 -0.234544 -0.231203 -0.225518 -0.203977 -0.113138 -0.073224 -0.071104 -0.043289 -0.038378 -0.014621 0.000619 0.024356 0.028605 0.044732 0.085011 0.085177 0.112696 0.115264 0.117356 0.120142 0.128510 0.142701 0.154919 0.169688 0.184530 0.194072 0.205218 0.208764 0.219343 0.222334 0.232146 0.240619 0.260484 0.267392 0.274421 0.276326 0.278886 0.286172 0.306886 0.320001 0.326345 0.331331 0.334534 0.343581 0.351737 0.352599 0.357302 0.358384 0.368940 0.380929 0.383009 0.383180 0.393467 0.403761 0.407122 0.407984 0.423501 0.450096 0.460581 0.483225 0.487121 0.542523 0.544665 0.547182 0.553765 0.571364 0.573659 0.575118 0.575280 0.588599 0.593965 0.611699 0.634747 0.648909 0.664505 0.688510 0.689762 0.697942 0.707729 0.733713 0.791444 0.795812 0.828931 0.829499 0.846044 0.891697 0.917706 0.924566 0.939758 0.949745 0.964833 0.982801 1.019275 1.087286 1.136561 1.141125 1.149282 1.153037 1.191310 1.229928 1.248862 1.262986 1.323057 1.344201 1.412190 1.435249 5.094145 5.094164 5.096128 5.096253 5.171616 5.171821 7.410697 7.448275 22.251028 22.382186 22.387550 22.461254 22.538155 22.562490 22.585955 22.622880 22.666780 22.676204 22.730900 22.763991 31.464895 31.466867 191.651855 191.693946 121.095955 121.096012 22.041684 22.041733 15.953940 15.953965 15.954918 15.956691 15.952978 15.953045 15.953733 15.954795 15.955055 15.955630 15.953751 15.954662 18.391894 18.391881 17.449448 17.449448 17.467609 17.467609 17.468153 17.468153 2.125564 2.154648 1.610210 1.685886 1.714115 2.052703 2.227658 1.661669 2.035545 1.821507 1.673984 1.493476 1.492175 1.565550 1.242537 1.297538 1.558235 1.261342 1.177978 1.406543 1.329798 2.294953 2.281381 1.355072 1.480650 1.338136 1.469907 1.172749 1.465931 1.495378 1.088672 1.231640 1.510222 1.183253 1.887951 1.900598 1.761393 1.582701 1.528427 1.690803 1.442497 2.027920 2.049207 1.981001 1.654522 2.608762 2.590888 1.984494 1.335387 1.314325 1.263848 1.232594 1.047949 1.942078 1.221695 1.909920 1.229608 1.916146 1.262115 1.056925 1.585220 1.709857 1.210670 1.131103 1.254628 1.452047 1.355859 1.438405 1.304390 1.391534 1.306817 1.901291 2.089601 2.005265 1.401031 1.565316 1.927817 1.421823 1.906436 1.403849 1.493838 2.294612 1.805430 1.533978 1.786467 2.144717 1.701701 1.882567 2.033852 1.889620 1.597057 2.445157 2.433162 1.894460 1.610218 2.047548 2.525264 2.048761 2.751359 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5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 0.74108 1.22729 0.97837 1.00740 1.10102 0.81286 1.79054 1.80132 1.80309 0.21312 0.21082 0.21051 0.58815 0.73027 0.75221 0.35340 0.72699 0.80418 0.74108 1.22729 0.97837 1.00740 1.10102 0.81286 1.79054 1.80132 1.80309 0.21312 0.21082 0.21051 0.58814 0.73029 0.75221 0.35337 0.72701 0.80418 1.15903 0.83122 0.83662 0.51212 1.02387 1.06630 1.04522 -0.33748 0.21195 0.32875 1.15903 0.83122 0.83662 0.51212 1.02388 1.06630 1.04522 -0.33748 0.21195 0.32875 1.17433 0.81376 0.75299 0.48191 0.90166 0.92295 0.78830 -0.22138 -0.10303 0.21889 1.17433 0.81376 0.75299 0.48191 0.90165 0.92295 0.78830 -0.22138 -0.10303 0.21889 1.17429 0.81402 0.75945 0.29698 0.81869 0.93996 0.84451 -0.12033 -0.06214 0.20843 1.17429 0.81402 0.75944 0.29699 0.81869 0.93996 0.84451 -0.12033 -0.06214 0.20843 1.17436 0.81401 0.75132 0.56474 0.95205 0.90879 0.75769 0.17521 0.08200 0.23723 1.17436 0.81401 0.75132 0.56474 0.95205 0.90879 0.75769 0.17520 0.08200 0.23723 1.17437 0.81405 0.75446 0.55945 0.94277 0.90943 0.76467 0.15929 0.08961 0.23722 1.17437 0.81405 0.75446 0.55945 0.94277 0.90943 0.76467 0.15929 0.08961 0.23722 1.17440 0.81412 0.75528 0.53107 0.90971 0.94914 0.75005 -0.05337 0.14027 0.24001 1.17440 0.81412 0.75528 0.53107 0.90971 0.94914 0.75005 -0.05337 0.14027 0.24001 1.17451 0.81431 0.79606 0.78709 0.95760 0.80467 0.79270 0.22672 0.22158 0.21598 1.17451 0.81431 0.79606 0.78709 0.95761 0.80467 0.79270 0.22671 0.22159 0.21598 0.51329 0.22989 0.51329 0.22989 0.51222 0.22731 0.51222 0.22731 0.51440 0.24381 0.51440 0.24381 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S N N C C C C C C C C C C C C H H H H H H 0.147372 0.147374 0.322387 0.322387 0.269615 0.269615 0.326144 0.326146 -0.417399 -0.417396 -0.405316 -0.405316 -0.210676 -0.210679 -0.791218 -0.791221 0.256823 0.256823 0.260475 0.260475 0.241791 0.241791 0.00000 7.86035657e-07 5.53016436e-07 3.69875140e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 0.0000 0.0094 0.0094 -133.9692 -92.7556 -109.7703 -10.1533 0.0002 -0.0008 -21.8042 19.4094 2.3948 -10.1533 0.0002 -0.0008 0.0072 -0.0015 -41.2059 0.0011 -0.0008 -15.8381 0.0019 -0.0008 -11.5028 -0.9959 -8461.0808 -1213.1434 -134.5155 -661.2078 -0.0358 -514.9175 0.0084 -0.0341 0.0213 -1464.0203 -1294.2306 -278.7108 0.0021 -0.0083 -155.8886 0 -1365.600203 6.347E-9 7.39E-4 -16.2108676,14.4304122,1.7804554,-7.5487448,0.0001196,-0.0005618 C01 [X(C12H6N2S2)] 0.0000008 0.0000006 0.0036988 @ -0.000066346 -0.000037929 -0.000758747 0.000067352 0.000040630 -0.000759042 0.001993078 0.000941443 -0.001164602 -0.002000430 -0.000944360 -0.001165483 -0.001205565 -0.000327683 0.000017141 0.001208750 0.000325315 0.000019633 0.000917690 0.000202207 0.000052154 -0.000919389 -0.000195367 0.000051734 0.000113106 -0.000210347 0.000019413 -0.000113187 0.000212057 0.000017642 -0.000695633 0.000070943 0.000027402 0.000697423 -0.000072805 0.000026782 -0.000229607 0.000038770 0.000002320 0.000230056 -0.000039847 0.000002632 -0.001978370 -0.000973591 0.001803838 0.001981839 0.000970420 0.001804868 0.000010404 0.000021786 0.000024528 -0.000010407 -0.000022200 0.000024854 0.000049024 -0.000112339 0.000029587 -0.000049051 0.000112823 0.000029961 -0.000119407 -0.000000492 -0.000053311 0.000118668 0.000000565 -0.000053304 236.27179999999987 AuxInfo=1/0/N:13,14,9,10,12,11,16,15,5,6,8,7,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.2,14.2,15.1,16.1/rA:22S1S1N2N2C3C3C3C3C3C3C3C3C3C3C2C2HHHHHH/rB:;;;;s5;s3s5;s4s6;s5;s6;s7;s8;s9s12;s10s11;s1s3;s2s4;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000052617 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C12H6N2S2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 236.27179999999987 0 1 AuxInfo=1/0/N:13,14,9,10,12,11,16,15,5,6,8,7,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.2,14.2,15.1,16.1/rA:22S1S1N2N2C3C3C3C3C3C3C3C3C3C3C2C2HHHHHH/rB:;;;;s5;s3s5;s4s6;s5;s6;s7;s8;s9s12;s10s11;s1s3;s2s4;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14596.inp" -scrdir="/scratch/" chk=000052617-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000052617 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 32 32 14 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 31.9720718 31.9720718 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 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 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.002031 0.000739 0.126268 0.034721 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -9.234159e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1062.4312565700 188 432 188 62 62 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 22 22 22 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.27179999999987 AuxInfo=1/0/N:13,14,9,10,12,11,16,15,5,6,8,7,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.2,14.2,15.1,16.1/rA:22S1S1N2N2C3C3C3C3C3C3C3C3C3C3C2C2HHHHHH/rB:;;;;s5;s3s5;s4s6;s5;s6;s7;s8;s9s12;s10s11;s1s3;s2s4;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.573572 0.000000 2.835561 8.824677 0.000000 8.824662 2.835557 6.154900 0.000000 5.088503 6.490398 2.443986 3.743348 0.000000 6.490381 5.088523 3.743341 2.443991 1.445183 0.000000 4.213413 7.512893 1.377854 4.925988 1.450562 2.482450 0.000000 7.512874 4.213413 4.925991 1.377859 2.482458 1.450569 3.800642 0.000000 4.937692 7.056923 2.885864 4.221437 1.430340 2.491117 2.518613 2.843640 0.000000 7.056916 4.937727 4.221425 2.885861 2.491115 1.430337 2.843634 2.518615 3.796643 0.000000 5.060609 7.388593 2.408729 5.134820 2.482445 2.847576 1.406270 4.297885 3.797862 2.451621 0.000000 7.388561 5.060597 5.134820 2.408738 2.847577 2.482444 4.297879 1.406267 2.451624 3.797858 5.143334 0.000000 6.205673 6.451455 4.283563 3.708190 2.453553 2.860501 3.791081 2.451171 1.398218 4.290726 4.935943 1.421805 0.000000 6.451464 6.205713 3.708181 4.283561 2.860503 2.453554 2.451171 3.791087 4.290731 1.398219 1.421804 4.935943 5.129935 0.000000 1.629219 9.988237 1.206546 7.275362 3.532984 4.899718 2.584316 5.999065 3.631912 5.427836 3.502166 6.033801 4.995874 4.862544 0.000000 9.988220 1.629216 7.275357 1.206544 4.899722 3.532987 5.999059 2.584319 5.427845 3.631907 6.033797 3.502175 4.862552 4.995868 8.419581 0.000000 4.047242 8.150813 2.555505 5.315365 2.186884 3.479084 2.749553 3.937591 1.093959 4.674687 4.148748 3.443409 2.165865 4.930454 2.958714 6.521754 0.000000 8.150808 4.047284 5.315355 2.555499 3.479084 2.186884 3.937586 2.749556 4.674690 1.093961 3.443406 4.148746 4.930451 2.165863 6.521746 2.958706 5.628892 0.000000 4.854407 8.362948 2.637063 6.206224 3.469496 3.941673 2.163167 5.391948 4.678454 3.442273 1.094098 6.209655 5.906545 2.191064 3.472458 7.065187 4.845524 4.346611 0.000000 8.362909 4.854390 6.206223 2.637080 3.941674 3.469499 5.391943 2.163167 3.442271 4.678456 6.209656 1.094098 2.191060 5.906549 7.065189 3.472479 4.346610 4.845528 7.284220 0.000000 6.451664 7.199454 4.943351 4.581209 3.447608 3.954869 4.680720 3.434528 2.165708 5.385132 5.914216 2.175248 1.094430 6.200247 5.457144 5.669870 2.498444 6.006887 6.834618 2.510099 0.000000 7.199477 6.451702 4.581205 4.943340 3.954872 3.447606 3.434534 4.680722 5.385138 2.165706 2.175254 5.914213 6.200245 1.094431 5.669867 5.457128 6.006892 2.498435 2.510114 6.834618 7.277734 0.000000 C12H6N2S2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 236.27179999999987 AuxInfo=1/0/N:13,14,9,10,12,11,16,15,5,6,8,7,4,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.2,8.2,9.3,10.3,11.3,12.3,13.2,14.2,15.1,16.1/rA:22S1S1N2N2C3C3C3C3C3C3C3C3C3C3C2C2HHHHHH/rB:;;;;s5;s3s5;s4s6;s5;s6;s7;s8;s9s12;s10s11;s1s3;s2s4;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;; 1.2218483 0.1690254 0.1484851 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= 6786 NPrTT= 34282 LenC2= 5850 LenP2D= 19534. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 3.35D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 170 170 170 170 170 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -1365.42832998963 -1365.38114070959 0.047189280046 -1365.50652170227 -0.125380992686 -1365.52177990801 -0.015258205733 -1365.59518363044 -0.073403722437 -1365.59938570359 -0.004202073145 -1365.60033026703 -0.000944563447 -1365.60036789379 -0.000037626757 -1365.60037486840 -0.000006974607 -1365.60027138497 0.000103483431 -1365.60027111815 0.000000266818 -1365.60027159298 -0.000000474831 -1365.60027166788 -0.000000074902 -1365.60027168324 -0.000000015360 -1365.60027168796 -0.000000004715 -1365.60027168813 -0.000000000174 -1365.60027168812 0.000000000009 -1365.60027169 17 1.360743265565e+03 -5.339450994662e+03 1.550676200839e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327363. IVT= 127562 IEndB= 127562 NGot= 4160749568 MDV= 4002797746 LenX= 4002797746 LenY= 4002761961 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= 17766 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= 22. Will process 23 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111 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= 4160749156 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161206651. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 69 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 66 vectors produced by pass 0 Test12= 1.13D-14 1.45D-09 XBig12= 1.75D+03 3.30D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.13D-14 1.45D-09 XBig12= 4.92D+02 5.96D+00. 66 vectors produced by pass 2 Test12= 1.13D-14 1.45D-09 XBig12= 2.93D+00 3.36D-01. 66 vectors produced by pass 3 Test12= 1.13D-14 1.45D-09 XBig12= 5.39D-03 1.15D-02. 64 vectors produced by pass 4 Test12= 1.13D-14 1.45D-09 XBig12= 5.03D-06 3.95D-04. 16 vectors produced by pass 5 Test12= 1.13D-14 1.45D-09 XBig12= 1.55D-09 7.47D-06. 2 vectors produced by pass 6 Test12= 1.13D-14 1.45D-09 XBig12= 5.14D-13 1.03D-07. 1 vectors produced by pass 7 Test12= 1.13D-14 1.45D-09 XBig12= 9.75D-16 3.81D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 347 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.21 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 418.546 -31.721 176.833 0.001 0.005 62.240 945.829 -150.860 406.816 0.000 0.013 89.455 (Enter /mnt/data/applications/G09/g09/l716.exe) PT834.400S 2017-05-18T10:46:31.000+02:00 -88.09311 -88.09311 -14.06373 -14.06373 -10.01419 -10.01419 -9.99457 -9.99455 -9.95272 -9.95248 -9.93809 -9.93808 -9.93569 -9.93569 -9.93321 -9.93320 -7.69463 -7.69463 -5.71851 -5.71851 -5.70818 -5.70818 -5.70771 -5.70771 -0.91613 -0.91473 -0.82769 -0.78702 -0.75598 -0.74045 -0.71455 -0.70708 -0.69782 -0.63101 -0.62472 -0.59387 -0.56198 -0.51091 -0.47899 -0.46753 -0.46531 -0.43079 -0.41775 -0.41755 -0.40721 -0.40027 -0.39965 -0.38660 -0.37237 -0.36982 -0.36474 -0.36132 -0.34049 -0.32753 -0.32037 -0.29286 -0.26158 -0.25433 -0.23456 -0.23121 -0.22552 -0.20398 -0.11314 -0.07323 -0.07112 -0.04329 -0.03838 -0.01463 0.00061 0.02435 0.02860 0.04473 0.08494 0.08514 0.11268 0.11525 0.11734 0.12013 0.12850 0.14269 0.15486 0.16968 0.18451 0.19407 0.20515 0.20872 0.21920 0.22227 0.23211 0.24056 0.26036 0.26737 0.27428 0.27632 0.27877 0.28607 0.30687 0.31999 0.32629 0.33121 0.33452 0.34356 0.35174 0.35263 0.35732 0.35835 0.36889 0.38088 0.38302 0.38317 0.39340 0.40370 0.40711 0.40797 0.42346 0.45007 0.46057 0.48319 0.48713 0.54251 0.54470 0.54717 0.55376 0.57136 0.57361 0.57513 0.57530 0.58864 0.59398 0.61170 0.63473 0.64888 0.66455 0.68849 0.68976 0.69793 0.70783 0.73367 0.79147 0.79585 0.82891 0.82948 0.84601 0.89164 0.91767 0.92450 0.93973 0.94969 0.96479 0.98274 1.01933 1.08708 1.13645 1.14108 1.14918 1.15303 1.19128 1.22986 1.24880 1.26300 1.32300 1.34421 1.41220 1.43526 5.09419 5.09421 5.09613 5.09626 5.17157 5.17177 7.41067 7.44825 22.25101 22.38218 22.38754 22.46123 22.53814 22.56247 22.58594 22.62286 22.66676 22.67618 22.73088 22.76397 31.46490 31.46688 191.65184 191.69393 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 S S N N C C C C C C C C C C C C H H H H H H 0.147436 0.147438 0.322373 0.322372 0.269501 0.269502 0.325998 0.326000 -0.417314 -0.417311 -0.405280 -0.405280 -0.210559 -0.210562 -0.791263 -0.791265 0.256837 0.256836 0.260486 0.260485 0.241785 0.241785 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 S S N N C C C C C C C C C C C C 0.147436 0.147438 0.322373 0.322372 0.269501 0.269502 0.325998 0.326000 -0.160477 -0.160475 -0.144795 -0.144794 0.031226 0.031223 -0.791263 -0.791265 0.00000 -1.13067048e-06 4.41513404e-07 -3.70243806e-03 4.18545612e+02 -3.17214863e+01 1.76832970e+02 1.41498200e-03 4.54646771e-03 6.22402991e+01 -2.6075 -0.0015 -0.0003 0.0006 1.6534 9.0362 12.8880 24.6105 26.8504 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 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2.4187 7.3759 2.9357 2.6154 4.5726 5.2200 7.6220 6.7048 12.8887 12.8881 1.0867 1.0867 1.0922 1.0924 1.0997 1.0994 0.0009 0.0052 0.0038 0.0263 0.0828 0.0745 0.1809 0.3032 0.7040 0.2586 0.6060 0.8218 1.1113 1.0801 1.1424 1.1359 0.4250 1.1157 0.8701 0.9363 1.5231 0.6282 1.3039 2.7646 0.4902 2.0711 2.6963 0.4852 1.3256 2.8808 0.6859 0.7226 0.7762 0.7743 3.7273 1.5893 1.2672 1.3102 1.0080 1.2671 1.7943 3.1276 2.1746 5.3842 2.8087 8.7103 3.4994 3.2614 6.1892 7.6591 11.2718 10.2745 36.3425 36.6504 6.3394 6.3403 6.4351 6.4398 6.5358 6.5370 0.5574 0.9053 0.0036 0.0038 1.1146 2.3436 0.0236 6.6500 0.0000 2.3595 0.0018 3.2087 0.9050 0.0617 1.2624 1.6397 0.0002 0.0000 0.0117 2.0357 0.0006 4.5045 0.1079 174.8060 0.0001 0.8900 0.0052 148.8858 0.0026 0.0003 0.0008 2.1179 0.0021 2.5833 42.2876 14.3304 0.0002 0.0004 1.3278 0.0001 7.4054 0.0064 0.3985 21.4290 0.0000 0.0000 67.3489 0.0016 64.3827 42.1689 0.0026 0.0001 3122.4631 0.0006 11.7487 0.0016 0.0001 9.4357 20.8893 0.0003 16 16 7 7 6 6 6 6 6 6 6 6 6 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