Gaussian 09 GINC-KIMIK2158 CBGUSER 000005430 EM64L-G09RevD.01 14-Apr-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 194.19209999999993 0 1 AuxInfo=1/0/N:11,12,9,10,13,14,5,6,8,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.2/rA:21SNN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2;s3s5;s2s3;s4s7;s5;s6;s9;s10s11;s1s8;s1s4;s2;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17257.inp" -scrdir="/scratch/" chk=000005430.chk nprocshared=12 mem=21GB #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 000005430 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 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 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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 R22 R23 1 1 2 2 2 3 3 4 4 5 5 6 7 8 9 9 10 10 11 11 12 13 14 13 14 5 7 15 6 7 8 14 6 9 10 8 13 11 16 12 17 12 18 19 20 21 1.7151 1.7162 1.3714 1.367 1.0115 1.376 1.3143 1.3815 1.3145 1.3921 1.3953 1.4051 1.4742 1.3793 1.3987 1.084 1.4004 1.0853 1.3969 1.0872 1.087 1.0813 1.0813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 13 5 5 7 6 8 2 2 6 3 3 5 2 2 3 4 4 7 5 5 11 6 6 12 9 9 12 10 10 11 1 1 8 1 1 4 1 2 2 2 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 14 7 15 15 7 14 6 9 9 5 10 10 3 8 8 7 13 13 11 16 16 12 17 17 12 18 18 11 19 19 8 20 20 4 21 21 89.1827 107.7762 125.933 126.2908 105.0447 108.8758 104.3933 132.2862 123.3205 110.8255 130.0006 119.1738 111.9603 123.7032 124.3365 121.6206 115.8863 122.4932 116.7421 121.8675 121.3904 118.4907 121.0554 120.4539 121.2537 119.3216 119.4247 121.0191 119.4288 119.5521 109.6093 121.0618 129.3289 116.446 121.4248 122.1293 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 14 14 13 13 7 7 15 15 5 5 15 15 7 7 6 6 14 14 8 8 2 2 9 9 2 2 6 6 3 3 5 5 2 2 3 3 4 4 7 7 5 5 16 16 6 6 17 17 9 9 18 18 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 14 14 5 5 5 5 7 7 7 7 6 6 7 7 8 8 14 14 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 8 20 4 21 6 9 6 9 3 8 3 8 5 10 2 8 7 13 1 21 3 10 3 10 11 16 11 16 12 17 12 17 4 13 4 13 1 20 1 20 12 18 12 18 11 19 11 19 10 19 10 19 -0.0003 179.9949 0.0052 179.9988 -0.0116 179.9808 -179.9941 -0.0017 0.0162 -179.9789 179.9986 0.0035 0.0054 -179.9994 -0.0131 179.982 179.9942 0.0081 -0.0083 179.9981 0.004 -179.9917 -179.9893 0.015 -179.9919 0.0082 -0.0007 179.9994 179.991 0.005 -0.0141 179.9998 -0.0001 179.9851 -179.9946 -0.0094 -0.0044 -179.9991 -179.9904 0.015 -0.0142 -179.9988 179.9857 0.0011 -0.0003 -179.9929 179.9859 -0.0068 0.0149 -179.9925 179.9995 -0.0079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 121 126 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= 5253 NPrTT= 26879 LenC2= 4740 LenP2D= 16297. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.46D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 121 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01107 0.01707 0.01829 0.01999 0.02043 0.02050 0.02072 0.02077 0.02096 0.02104 0.02116 0.02118 0.02126 0.02132 0.02139 0.02169 0.02297 0.02380 0.10648 0.15748 0.16000 0.16000 0.16017 0.16021 0.16049 0.19260 0.22009 0.22622 0.23577 0.24480 0.24743 0.24822 0.24922 0.27911 0.29236 0.32220 0.35146 0.35191 0.35377 0.35560 0.35813 0.35885 0.37193 0.39512 0.41737 0.44040 0.45427 0.45709 0.45800 0.45838 0.46490 0.48330 0.48801 0.51040 0.51649 0.57397 0.60518 RFO step: Lambda=-3.42831101D-06. 1 2 0.00068027 0.00000045 0.00000043 0.00000013 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 D49 D50 D51 D52 3.38237 3.44812 2.64178 2.64708 1.92759 2.66708 2.55128 2.67286 2.49168 2.72780 2.66506 2.67321 2.75201 2.62501 2.66648 2.06899 2.66277 2.06751 2.69771 2.07040 2.07005 2.05378 2.05817 1.52452 1.87527 2.25664 2.15127 1.82570 1.94839 1.82756 2.32038 2.13525 1.92745 2.26334 2.09239 1.96879 2.09715 2.21725 2.06110 2.01382 2.20827 2.03730 2.13258 2.11330 2.05869 2.09811 2.12639 2.12287 2.08159 2.07873 2.11987 2.08678 2.07653 1.93464 2.12316 2.22539 2.00341 2.09620 2.18358 -0.00019 3.14154 0.00020 -3.14156 0.00004 -3.14156 -3.14159 0.00000 -0.00005 3.14156 3.14158 0.00001 -0.00001 3.14157 0.00004 -3.14158 -3.14154 -0.00001 -0.00015 -3.14157 -0.00002 3.14158 3.14158 -0.00001 -3.14158 0.00000 0.00000 3.14159 -3.14158 0.00001 0.00001 3.14159 -0.00006 -3.14159 3.14156 0.00003 0.00016 -3.14158 -3.14150 -0.00005 0.00000 3.14159 -3.14158 0.00001 0.00000 3.14159 -3.14159 0.00001 0.00000 3.14159 -3.14159 0.00000 -0.00084 0.00009 -0.00015 -0.00001 -0.00007 -0.00022 -0.00063 0.00010 -0.00036 -0.00033 0.00016 0.00005 -0.00002 0.00000 -0.00007 -0.00001 0.00005 -0.00003 -0.00006 0.00000 -0.00001 0.00001 -0.00002 0.00018 0.00001 -0.00011 0.00010 0.00021 0.00012 -0.00005 0.00000 0.00005 -0.00005 0.00006 -0.00001 -0.00012 0.00018 -0.00006 0.00011 -0.00014 0.00003 -0.00001 0.00000 0.00001 0.00001 0.00004 -0.00005 -0.00002 -0.00004 0.00006 -0.00001 -0.00005 0.00006 0.00006 -0.00016 0.00010 -0.00023 -0.00004 0.00027 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00047 0.00128 -0.00061 -0.00013 0.00000 -0.00039 -0.00049 0.00020 -0.00101 -0.00041 0.00000 -0.00004 0.00031 -0.00042 -0.00013 -0.00008 -0.00001 -0.00007 -0.00014 -0.00007 -0.00012 -0.00006 -0.00009 -0.00058 -0.00022 0.00055 -0.00034 -0.00007 0.00018 0.00019 -0.00003 -0.00016 -0.00004 -0.00016 0.00020 0.00014 -0.00026 0.00013 -0.00045 -0.00038 0.00084 0.00007 -0.00005 -0.00002 -0.00006 0.00004 0.00002 0.00005 -0.00014 0.00009 -0.00010 -0.00001 0.00011 0.00070 -0.00089 0.00019 0.00009 -0.00102 0.00093 -0.00005 -0.00002 0.00005 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00005 0.00001 0.00003 -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 -0.00247 -0.00030 0.00007 0.00008 -0.00018 -0.00027 -0.00088 0.00013 -0.00007 -0.00056 0.00036 0.00012 -0.00032 0.00024 -0.00011 0.00002 0.00011 -0.00006 -0.00008 0.00006 0.00003 0.00008 0.00000 0.00108 0.00037 -0.00114 0.00077 0.00072 0.00054 -0.00024 0.00000 0.00024 -0.00016 0.00036 -0.00020 -0.00068 0.00094 -0.00026 0.00063 -0.00030 -0.00033 -0.00007 0.00000 0.00007 0.00010 0.00023 -0.00033 -0.00009 -0.00021 0.00030 0.00002 -0.00032 0.00030 -0.00015 -0.00047 0.00062 -0.00117 0.00003 0.00114 0.00064 0.00021 -0.00069 -0.00011 -0.00010 -0.00007 -0.00003 0.00000 0.00013 0.00006 0.00007 0.00000 0.00003 0.00005 -0.00010 -0.00002 -0.00016 -0.00001 0.00054 -0.00008 0.00004 0.00003 0.00002 0.00000 -0.00004 -0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00019 0.00002 0.00011 -0.00006 -0.00052 -0.00006 -0.00035 0.00011 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00294 0.00098 -0.00054 -0.00006 -0.00018 -0.00067 -0.00136 0.00033 -0.00108 -0.00096 0.00036 0.00007 -0.00001 -0.00019 -0.00024 -0.00007 0.00010 -0.00013 -0.00023 -0.00001 -0.00009 0.00001 -0.00010 0.00050 0.00015 -0.00059 0.00044 0.00065 0.00072 -0.00005 -0.00003 0.00008 -0.00020 0.00020 0.00000 -0.00055 0.00068 -0.00013 0.00018 -0.00068 0.00051 0.00000 -0.00005 0.00005 0.00003 0.00027 -0.00031 -0.00004 -0.00035 0.00039 -0.00007 -0.00033 0.00041 0.00055 -0.00136 0.00081 -0.00109 -0.00099 0.00207 0.00059 0.00020 -0.00064 -0.00010 -0.00009 -0.00006 -0.00003 0.00000 0.00012 0.00006 0.00006 0.00000 0.00003 0.00004 -0.00009 -0.00003 -0.00015 -0.00001 0.00050 -0.00007 0.00004 0.00003 0.00002 0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00017 0.00001 0.00010 -0.00005 -0.00047 -0.00005 -0.00032 0.00010 0.00000 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 3.37943 3.44910 2.64124 2.64703 1.92742 2.66641 2.54992 2.67320 2.49060 2.72684 2.66542 2.67328 2.75200 2.62482 2.66625 2.06892 2.66287 2.06738 2.69748 2.07038 2.06997 2.05380 2.05807 1.52503 1.87543 2.25605 2.15171 1.82635 1.94911 1.82751 2.32035 2.13533 1.92725 2.26354 2.09239 1.96824 2.09783 2.21712 2.06128 2.01313 2.20877 2.03730 2.13253 2.11335 2.05872 2.09838 2.12608 2.12283 2.08124 2.07912 2.11980 2.08644 2.07694 1.93519 2.12180 2.22620 2.00232 2.09521 2.18565 0.00040 -3.14145 -0.00044 3.14153 -0.00005 3.14157 3.14157 0.00000 0.00006 -3.14156 -3.14155 0.00001 0.00002 -3.14157 -0.00005 3.14158 3.14149 -0.00002 0.00035 3.14154 0.00002 -3.14158 -3.14159 0.00000 3.14157 -0.00001 0.00000 -3.14158 3.14159 0.00000 0.00000 -3.14159 0.00011 -3.14158 -3.14152 -0.00002 -0.00032 3.14156 3.14137 0.00005 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 3.14158 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000840 0.000130 0.003016 0.000680 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.299015e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 2 2 3 3 4 4 5 5 6 7 8 9 9 10 10 11 11 12 13 14 13 14 5 7 15 6 7 8 14 6 9 10 8 13 11 16 12 17 12 18 19 20 21 1.7899 1.8247 1.398 1.4008 1.02 1.4114 1.3501 1.4144 1.3185 1.4435 1.4103 1.4146 1.4563 1.3891 1.411 1.0949 1.4091 1.0941 1.4276 1.0956 1.0954 1.0868 1.0891 -DE/DX = -0.0008|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0006|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 5 5 7 6 8 2 2 6 3 3 5 2 2 3 4 4 7 5 5 11 6 6 12 9 9 12 10 10 11 1 1 8 1 1 4 1 2 2 2 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 14 7 15 15 7 14 6 9 9 5 10 10 3 8 8 7 13 13 11 16 16 12 17 17 12 18 18 11 19 19 8 20 20 4 21 21 87.3488 107.4453 129.2959 123.2588 104.6051 111.6346 104.7113 132.9479 122.3408 110.435 129.6797 119.8854 112.8033 120.1576 127.0391 118.0926 115.3832 126.5243 116.7285 122.188 121.0835 117.954 120.2129 121.8331 121.6314 119.2664 119.1022 121.4599 119.5636 118.9765 110.8466 121.6481 127.5053 114.7868 120.1033 125.11 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0003 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 14 14 13 13 7 7 15 15 5 5 15 15 7 7 6 6 14 14 8 8 2 2 9 9 2 2 6 6 3 3 5 5 2 2 3 3 4 4 7 7 5 5 16 16 6 6 17 17 9 9 18 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 13 13 14 14 5 5 5 5 7 7 7 7 6 6 7 7 8 8 14 14 6 6 6 6 9 9 9 9 10 10 10 10 8 8 8 8 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 8 20 4 21 6 9 6 9 3 8 3 8 5 10 2 8 7 13 1 21 3 10 3 10 11 16 11 16 12 17 12 17 4 13 4 13 1 20 1 20 12 18 12 18 11 19 11 19 10 19 10 -0.0108 -180.0031 0.0113 180.002 0.0022 180.002 180.0001 -0.0001 -0.0029 -180.0016 -180.001 0.0003 -0.0007 -180.0011 0.0022 180.0008 180.0028 -0.0004 -0.0084 180.0014 -0.001 -180.0006 -180.0008 -0.0004 180.0005 -0.0001 0.0002 -180.0004 180.0009 0.0004 0.0004 -180.0 -0.0034 -179.9998 -180.0019 0.0016 0.009 180.0008 180.0055 -0.0027 0.0 -180.0001 180.0006 0.0005 -0.0002 180.0 180.0002 0.0004 0.0 -180.0002 180.0001 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 194.19209999999993 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0.58621 1.14253 -0.06087 -0.31846 0.32667 -0.00021 0.58002 -1.11467 -0.62214 -0.00182 -0.20999 0.10427 -1.29253 -0.45251 -0.79384 0.44253 -0.38476 -0.18793 -0.17150 -0.49185 -0.07055 -0.66563 0.02053 -0.75867 -0.66454 -1.90885 -0.62822 -0.10545 -1.27647 -3.41422 -0.04434 0.46047 -0.26298 -1.28952 -0.28132 -0.26331 -0.41077 0.00004 -0.07526 0.36295 0.00068 -0.08192 -0.02473 0.02181 -0.01192 0.00109 0.05189 0.00323 -0.01999 0.02157 -0.00016 0.01586 -0.08178 -0.00694 0.00018 1 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 0.74104 1.22735 0.97737 1.00764 1.09999 0.80636 1.79872 1.79493 1.80427 0.20942 0.21010 0.20946 0.72103 0.67048 0.78080 0.42172 0.33321 0.79505 1.15908 0.83106 0.83190 0.71406 0.99154 1.01490 1.14957 0.09363 0.17458 0.44888 1.15967 0.83034 0.88140 0.73576 0.93808 1.12399 0.89809 -0.07286 0.24583 0.28925 1.15976 0.83029 0.89061 0.73618 0.96123 1.10305 0.86789 -0.06310 0.24596 0.28127 1.17424 0.81390 0.76382 0.26081 0.86033 0.94184 0.84063 -0.10393 -0.01153 0.20281 1.17424 0.81388 0.76461 0.34794 0.89904 0.91454 0.83315 -0.08031 0.09638 0.21961 1.17429 0.81398 0.77577 0.28155 0.91845 0.83776 0.84234 -0.08961 0.14883 0.19220 1.17432 0.81393 0.76659 0.35537 0.91140 0.86190 0.83830 -0.11207 -0.06921 0.22246 1.17429 0.81413 0.74561 0.52481 0.90770 0.94313 0.79928 0.02847 0.18877 0.25223 1.17435 0.81405 0.75251 0.54548 0.91534 0.95259 0.75943 0.00632 0.19551 0.23395 1.17438 0.81414 0.75544 0.51081 0.93329 0.92477 0.76594 0.09551 -0.00558 0.24730 1.17436 0.81414 0.75384 0.50816 0.93569 0.92031 0.77301 0.11143 -0.01061 0.25379 1.17429 0.81403 0.75094 0.72700 0.83202 0.99465 0.83327 0.06222 0.23125 0.28089 1.17435 0.81408 0.77954 0.59026 0.91847 0.89881 0.82190 0.12310 0.17373 0.26299 0.48839 0.18238 0.51934 0.24109 0.51778 0.23143 0.51964 0.24992 0.51958 0.24879 0.50210 0.18387 0.51122 0.20326 1.2267 1.7867 0.0009 2.1672 -71.1137 -80.8468 -92.0073 -1.1213 0.0001 -0.0011 10.2089 0.4758 -10.6847 -1.1213 0.0001 -0.0011 -68.3126 19.6563 -0.0181 -36.8096 12.9124 0.0162 -23.5617 5.1313 -0.0025 0.0008 -4161.8300 -557.9906 -101.0903 175.2918 -0.0843 45.7817 0.0021 -0.0446 0.0099 -799.8516 -855.0535 -131.7051 0.0209 -0.0132 23.6510 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 194.19209999999993 AuxInfo=1/0/N:11,12,9,10,13,14,5,6,8,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.2/rA:21SNN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2;s3s5;s2s3;s4s7;s5;s6;s9;s10s11;s1s8;s1s4;s2;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.058074 0.000000 4.840062 2.291461 0.000000 2.661815 2.826309 3.745043 0.000000 6.265000 1.397971 2.344823 4.203893 0.000000 6.124817 2.250089 1.411357 4.601250 1.443490 0.000000 4.055963 1.400777 1.350078 2.461976 2.256246 2.185310 0.000000 2.627320 2.476421 2.512401 1.414418 3.637728 3.614506 1.456303 0.000000 7.604531 2.574839 3.682441 5.373247 1.410289 2.500126 3.651322 4.986608 0.000000 7.396287 3.593904 2.557842 6.011677 2.473793 1.414603 3.575735 4.971588 2.902989 0.000000 8.632161 3.768163 4.211217 6.593260 2.402082 2.817419 4.581047 6.009741 1.411043 2.474490 0.000000 8.543330 4.159128 3.780375 6.859651 2.794378 2.419785 4.552548 6.004376 2.478275 1.409078 1.427564 0.000000 1.789871 3.786533 3.096516 2.369521 4.796486 4.438513 2.541332 1.389095 6.192013 5.651786 7.078822 6.853674 0.000000 1.824666 4.137752 4.771414 1.318539 5.503436 5.787111 3.604311 2.261481 6.691352 7.179100 7.899809 8.108266 2.496180 0.000000 5.068374 1.020039 3.250696 2.526199 2.191125 3.253842 2.137727 2.722286 3.014666 4.559529 4.362369 4.979208 4.110694 3.819568 0.000000 7.970865 2.947591 4.542716 5.533338 2.198338 3.500748 4.240645 5.421940 1.094861 3.997815 2.187460 3.472983 6.726579 6.836449 3.018795 0.000000 7.602576 4.429792 2.869758 6.571015 3.468838 2.180769 4.111841 5.382138 3.997054 1.094081 3.474199 2.192894 5.816033 7.640000 5.434259 5.091890 0.000000 9.664268 4.709829 5.306305 7.528288 3.401339 3.912675 5.628369 7.037155 2.168625 3.453961 1.095607 2.181675 8.145115 8.844330 5.177878 2.511980 4.365367 0.000000 9.526246 5.253077 4.706657 7.933379 3.889435 3.417076 5.588370 7.029763 3.456158 2.169928 2.180150 1.095425 7.802518 9.168293 6.072105 4.359669 2.526725 2.491114 0.000000 2.534988 4.312369 2.999755 3.411740 5.080013 4.410879 2.933749 2.224647 6.489016 5.437621 7.191034 6.749368 1.086816 3.567899 4.830710 7.164085 5.398172 8.282139 7.606546 0.000000 2.551302 4.909511 5.799754 2.139315 6.304160 6.735659 4.574948 3.308866 7.390218 8.142685 8.668648 8.994642 3.562240 1.089137 4.407384 7.398358 8.659054 9.558528 10.071105 4.617745 0.000000 2.4855952 0.2840431 0.2549128 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= 156 156 156 156 156 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 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= 5253 NPrTT= 26879 LenC2= 4713 LenP2D= 16186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.98D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 155 158 158 158 158 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -946.515289162459 -946.516133512153 -0.000844349694 -946.707760790358 -0.191627278205 -946.733122632549 -0.025361842191 -946.760881041036 -0.027758408487 -946.762244642220 -0.001363601184 -946.762405221865 -0.000160579645 -946.762414968148 -0.000009746283 -946.762416224267 -0.000001256118 -946.762447763176 -0.000031538910 -946.762447785010 -0.000000021834 -946.762447878492 -0.000000093482 -946.762448019529 -0.000000141037 -946.762448030746 -0.000000011217 -946.762448031267 -0.000000000521 -946.762448031300 -0.000000000033 -946.762448031324 -0.000000000024 -946.762448031 17 9.442166888820e+02 -3.976484036852e+03 1.208648082647e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431738. IVT= 100240 IEndB= 100240 NGot= 2818572288 MDV= 2731305843 LenX= 2731305843 LenY= 2731279158 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= 13203 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.82604646e-01 7.02924240e-01 3.67174365e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 16 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.046293601 -0.032081019 0.000011441 0.008822629 0.034075756 0.000016049 0.004082736 -0.039716604 0.000015658 -0.009765724 0.012762629 -0.000019865 -0.011188836 0.025608107 -0.000001695 -0.024264495 -0.031863381 -0.000014539 0.045995598 0.006358767 -0.000021336 -0.038495615 -0.008400339 0.000005651 -0.003065232 0.006814357 0.000002550 -0.004001873 -0.008213010 0.000015717 -0.005385641 0.018212400 -0.000022311 -0.000438047 -0.018063733 0.000009487 -0.018868077 -0.016962608 -0.000011696 0.011622216 0.043782356 0.000007673 0.006531884 0.004863836 0.000001368 -0.000767088 0.007538257 0.000003948 0.001918026 -0.006141401 -0.000007332 -0.004864216 0.003114454 0.000005829 -0.004793840 -0.002997627 0.000000124 -0.004633074 -0.001231166 0.000001908 0.005265067 0.002539970 0.000001371 0.046293601 0.016019302 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -946.779515909230 -946.779541006481 -0.000025097250 -946.779529439316 0.000011567164 -946.779545634578 -0.000016195262 -946.779546083857 -0.000000449279 -946.779546115122 -0.000000031265 -946.779546117205 -0.000000002083 -946.779546117461 -0.000000000256 -946.779546117494 -0.000000000033 -946.779546117509 -0.000000000015 -946.779546118 10 9.431364865367e+02 -3.945351272402e+03 1.193782009239e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=89431738. IVT= 100240 IEndB= 100240 NGot= 2818572288 MDV= 2731305843 LenX= 2731305843 LenY= 2731279158 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= 13203 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -88.145042 -14.053623 -14.034888 -13.992266 -9.980940 -9.978729 -9.968124 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 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 1 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 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 0.74109 1.22728 0.97839 1.00737 1.10017 0.84222 1.79688 1.79280 1.80502 0.21020 0.21092 0.20982 0.69041 0.63597 0.78264 0.46206 0.38230 0.83277 1.15914 0.83107 0.82917 0.74025 0.97849 1.00219 1.14134 0.11977 0.18887 0.45557 1.15981 0.83025 0.88741 0.77185 0.91288 1.10470 0.88875 -0.05780 0.26249 0.29738 1.15978 0.83030 0.88943 0.74648 0.97811 1.07272 0.86676 -0.03395 0.24291 0.29204 1.17433 0.81398 0.76176 0.30026 0.84145 0.92652 0.82813 -0.10209 -0.04006 0.20862 1.17435 0.81394 0.76271 0.40223 0.88746 0.88865 0.82023 -0.08509 0.08971 0.22862 1.17436 0.81401 0.77504 0.30520 0.91101 0.82036 0.83719 -0.09565 0.14481 0.20433 1.17435 0.81395 0.76671 0.35847 0.91451 0.84339 0.83820 -0.13502 -0.10012 0.22209 1.17433 0.81416 0.74610 0.53621 0.89931 0.93654 0.79453 0.02683 0.17762 0.25575 1.17438 0.81408 0.75197 0.55504 0.90768 0.94802 0.75993 0.01691 0.17769 0.23715 1.17442 0.81417 0.75519 0.52555 0.92537 0.91293 0.76061 0.08810 0.00375 0.25226 1.17441 0.81418 0.75362 0.52388 0.93073 0.90696 0.76761 0.11660 -0.01349 0.25740 1.17438 0.81406 0.74655 0.75083 0.80911 0.98060 0.81532 0.07064 0.23290 0.28235 1.17452 0.81409 0.77737 0.61906 0.89150 0.87419 0.79585 0.09847 0.18069 0.26173 0.48156 0.18231 0.51416 0.24969 0.51301 0.23714 0.51571 0.25985 0.51569 0.25829 0.50048 0.19547 0.50626 0.21829 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 S N N N C C C C C C C C C C H H H H H H H 0.291699 -0.445867 -0.057721 -0.044584 0.287090 0.017189 0.109345 0.303446 -0.361384 -0.342859 -0.212345 -0.231893 -0.676750 -0.487451 0.336122 0.236150 0.249845 0.224447 0.226021 0.304053 0.275446 0.00000 5.11472520e-01 8.44870889e-01 5.96980251e-05 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3000 2.1474 0.0002 2.5103 -71.0458 -80.5081 -93.0379 0.6609 0.0002 0.0005 10.4848 1.0225 -11.5073 0.6609 0.0002 0.0005 -79.5576 23.4847 -0.0196 -32.4610 20.0573 -0.0038 -25.4321 5.6893 -0.0051 -0.0015 -4322.3265 -578.2127 -103.2664 190.0570 0.0356 44.7440 0.0029 0.0406 -0.0006 -798.4300 -887.9390 -136.5704 -0.0045 0.0088 21.1833 0 -946.7795461 8.119E-9 2.383E-4 7.7951804,0.7602098,-8.5553902,0.4913654,0.0001477,0.0003365 C01 [X(C10H7N3S1)] 0.5114725 0.8448709 0.0000597 @ -0.000869178 -0.000385134 -0.000016387 -0.000057575 -0.000138040 -0.000004395 0.000117512 0.000765150 -0.000002649 0.000503711 -0.000254910 -0.000007961 0.000223865 -0.000331417 0.000002264 0.000236043 0.000155199 -0.000000346 -0.000199480 -0.000464552 0.000004484 -0.000226642 -0.000117234 -0.000007342 -0.000198597 0.000090381 0.000001279 0.000039697 -0.000059984 -0.000000479 0.000048237 -0.000079678 0.000000020 -0.000079852 0.000120116 0.000000428 0.000719874 0.000321877 0.000014527 -0.000371537 0.000515441 0.000017707 -0.000128973 -0.000017110 -0.000001103 0.000008652 -0.000008591 -0.000000317 -0.000044450 0.000033423 0.000000115 0.000020750 0.000045872 -0.000000140 0.000034993 -0.000036066 -0.000000148 0.000116913 -0.000038988 0.000000825 0.000106037 -0.000115755 -0.000000382 194.19209999999993 AuxInfo=1/0/N:11,12,9,10,13,14,5,6,8,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.2/rA:21SNN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2;s3s5;s2s3;s4s7;s5;s6;s9;s10s11;s1s8;s1s4;s2;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2109 CBGUSER 000005430 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 57 C1[X(C10H7N3S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 194.19209999999993 0 1 AuxInfo=1/0/N:11,12,9,10,13,14,5,6,8,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.2/rA:21SNN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2;s3s5;s2s3;s4s7;s5;s6;s9;s10s11;s1s8;s1s4;s2;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31075.inp" -scrdir="/scratch/" chk=000005430-Freq.chk nprocshared=8 mem=21GB #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 000005430 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 32 14 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 31.9720718 14.0030740 14.0030740 14.0030740 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 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 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| 0.000872 0.000238 0.006390 0.001855 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.325152e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 861.6532328906 162 376 162 52 52 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 0 194.19209999999993 AuxInfo=1/0/N:11,12,9,10,13,14,5,6,8,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.2/rA:21SNN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2;s3s5;s2s3;s4s7;s5;s6;s9;s10s11;s1s8;s1s4;s2;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 0.000000 5.058074 0.000000 4.840062 2.291460 0.000000 2.661815 2.826309 3.745043 0.000000 6.265000 1.397971 2.344823 4.203892 0.000000 6.124817 2.250090 1.411357 4.601251 1.443490 0.000000 4.055963 1.400777 1.350078 2.461976 2.256245 2.185310 0.000000 2.627320 2.476421 2.512401 1.414418 3.637727 3.614506 1.456303 0.000000 7.604531 2.574838 3.682440 5.373246 1.410289 2.500126 3.651322 4.986607 0.000000 7.396287 3.593903 2.557842 6.011677 2.473792 1.414603 3.575734 4.971588 2.902989 0.000000 8.632161 3.768163 4.211218 6.593260 2.402082 2.817419 4.581047 6.009741 1.411043 2.474489 0.000000 8.543331 4.159128 3.780375 6.859652 2.794378 2.419785 4.552548 6.004377 2.478276 1.409078 1.427564 0.000000 1.789871 3.786532 3.096515 2.369520 4.796485 4.438513 2.541331 1.389094 6.192012 5.651786 7.078821 6.853674 0.000000 1.824665 4.137752 4.771415 1.318539 5.503436 5.787112 3.604312 2.261481 6.691352 7.179101 7.899810 8.108267 2.496180 0.000000 5.068375 1.020040 3.250697 2.526199 2.191125 3.253842 2.137727 2.722287 3.014666 4.559529 4.362369 4.979208 4.110694 3.819569 0.000000 7.970866 2.947592 4.542717 5.533338 2.198339 3.500748 4.240645 5.421941 1.094862 3.997816 2.187460 3.472984 6.726579 6.836450 3.018795 0.000000 7.602577 4.429793 2.869759 6.571016 3.468839 2.180769 4.111841 5.382138 3.997054 1.094082 3.474199 2.192894 5.816034 7.640001 5.434260 5.091891 0.000000 9.664268 4.709830 5.306305 7.528289 3.401340 3.912676 5.628369 7.037155 2.168626 3.453961 1.095608 2.181675 8.145115 8.844330 5.177878 2.511980 4.365367 0.000000 9.526246 5.253077 4.706656 7.933379 3.889435 3.417075 5.588369 7.029763 3.456158 2.169927 2.180150 1.095424 7.802517 9.168293 6.072105 4.359669 2.526725 2.491114 0.000000 2.534989 4.312369 2.999755 3.411740 5.080013 4.410880 2.933750 2.224647 6.489016 5.437622 7.191034 6.749369 1.086816 3.567899 4.830711 7.164086 5.398173 8.282140 7.606546 0.000000 2.551302 4.909511 5.799754 2.139315 6.304159 6.735660 4.574949 3.308866 7.390218 8.142685 8.668648 8.994642 3.562240 1.089138 4.407384 7.398358 8.659054 9.558528 10.071105 4.617745 0.000000 C10H7N3S 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 0 194.19209999999993 AuxInfo=1/0/N:11,12,9,10,13,14,5,6,8,7,4,2,3,1/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.2,13.2/rA:21SNN2N2C3C3C3C3C3C3C3C3C3C3HHHHHHH/rB:;;;s2;s3s5;s2s3;s4s7;s5;s6;s9;s10s11;s1s8;s1s4;s2;s9;s10;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;; 2.4855958 0.2840431 0.2549127 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= 5253 NPrTT= 26879 LenC2= 4713 LenP2D= 16186. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 162 RedAO= T EigKep= 6.98D-04 NBF= 162 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 162 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= 157 158 158 158 158 MxSgAt= 21 MxSgA2= 21. 1 Closed 1 0 1 -946.548789361142 -946.514558617107 0.034230744035 -946.717033368204 -0.202474751097 -946.739849761342 -0.022816393138 -946.777152272917 -0.037302511575 -946.779124773993 -0.001972501077 -946.779496567056 -0.000371793063 -946.779515980932 -0.000019413876 -946.779527202804 -0.000011221873 -946.779542098060 -0.000014895256 -946.779542088675 0.000000009385 -946.779542264244 -0.000000175569 -946.779542341856 -0.000000077612 -946.779542352524 -0.000000010668 -946.779542352821 -0.000000000297 -946.779542352892 -0.000000000071 -946.779542352888 0.000000000004 -946.779542353 17 9.431364823842e+02 -3.945351262498e+03 1.193782004870e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=89431354. IVT= 99856 IEndB= 99856 NGot= 2818572288 MDV= 2731306227 LenX= 2731306227 LenY= 2731279542 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= 13203 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= 2818571912 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=89337970. 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= 13203 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= 8.67D-15 1.52D-09 XBig12= 7.48D+02 1.51D+01. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 8.67D-15 1.52D-09 XBig12= 1.42D+02 2.71D+00. 63 vectors produced by pass 2 Test12= 8.67D-15 1.52D-09 XBig12= 1.04D+00 1.64D-01. 63 vectors produced by pass 3 Test12= 8.67D-15 1.52D-09 XBig12= 1.44D-03 9.55D-03. 59 vectors produced by pass 4 Test12= 8.67D-15 1.52D-09 XBig12= 9.85D-07 1.12D-04. 15 vectors produced by pass 5 Test12= 8.67D-15 1.52D-09 XBig12= 1.09D-10 1.50D-06. 2 vectors produced by pass 6 Test12= 8.67D-15 1.52D-09 XBig12= 1.16D-14 2.29D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 328 with 66 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.637 -2.746 137.759 -0.003 0.000 54.188 511.906 -24.470 335.154 -0.006 0.000 80.520 (Enter /mnt/data/applications/G09/g09/l716.exe) PT638.900S 2017-04-14T04:09:04.000+02:00 -88.14504 -14.05363 -14.03489 -13.99226 -9.98094 -9.97873 -9.96812 -9.95207 -9.94888 -9.93008 -9.91395 -9.90829 -9.90502 -9.90389 -7.74634 -5.76774 -5.76337 -5.75865 -0.94191 -0.91083 -0.80940 -0.77142 -0.75384 -0.72059 -0.67635 -0.66192 -0.58888 -0.56984 -0.56684 -0.53908 -0.51739 -0.49208 -0.46397 -0.45484 -0.42149 -0.40891 -0.39842 -0.39080 -0.38912 -0.38223 -0.37787 -0.35045 -0.32501 -0.31519 -0.30889 -0.27712 -0.27519 -0.25528 -0.25251 -0.22412 -0.20606 -0.19812 -0.08937 -0.06390 -0.02638 -0.02316 -0.01383 0.03165 0.05784 0.06833 0.09715 0.10931 0.11309 0.12022 0.12964 0.13525 0.14940 0.16583 0.17231 0.18317 0.19892 0.21790 0.22202 0.24104 0.24273 0.25420 0.26510 0.27308 0.27373 0.27989 0.29308 0.29900 0.31365 0.32196 0.32588 0.33331 0.34582 0.35778 0.36760 0.37339 0.38194 0.39044 0.39616 0.39811 0.40425 0.40835 0.41404 0.43084 0.45068 0.46888 0.47929 0.48176 0.48825 0.50046 0.51035 0.53373 0.54557 0.55916 0.58630 0.59574 0.60426 0.61552 0.62481 0.63147 0.63961 0.64410 0.65570 0.66621 0.70145 0.73339 0.75501 0.78559 0.82283 0.87286 0.90565 0.91530 0.92667 0.93566 0.95996 0.99171 1.01175 1.03019 1.09182 1.10436 1.13508 1.15202 1.19661 1.21087 1.22809 1.27383 1.41571 1.45030 1.46245 1.52910 5.05752 5.08536 5.17093 7.33705 22.28496 22.41811 22.45030 22.53752 22.57259 22.58907 22.63545 22.66181 22.68363 22.76960 31.48803 31.50641 31.57588 191.57983 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 S N N N C C C C C C C C C C H H H H H H H 0.291717 -0.445905 -0.057714 -0.044586 0.287062 0.017241 0.109375 0.303428 -0.361407 -0.342843 -0.212337 -0.231906 -0.676758 -0.487458 0.336130 0.236155 0.249836 0.224445 0.226025 0.304051 0.275449 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S N N N C C C C C C C C C C 0.291717 -0.109775 -0.057714 -0.044586 0.287062 0.017241 0.109375 0.303428 -0.125252 -0.093007 0.012108 -0.005881 -0.372708 -0.212009 0.00000 4.89361101e-01 8.57895603e-01 6.01734650e-05 2.69636654e+02 -2.74550145e+00 1.37758712e+02 -3.31164266e-03 4.62735161e-05 5.41883784e+01 -4.1873 -0.0026 -0.0011 0.0006 4.0994 10.4418 61.9434 74.1757 88.8458 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 61.9407 74.1695 88.8417 190.1569 255.9139 280.5977 325.8918 333.9711 432.9449 471.6169 520.9251 556.9945 578.0882 591.5635 615.1507 647.3493 688.4115 709.1306 722.7549 746.6729 756.6780 770.8830 787.8123 812.7054 816.4091 858.2134 860.5959 880.8677 937.9069 942.0214 977.0305 1005.2167 1067.8120 1111.8269 1158.8217 1165.7808 1215.5933 1220.3972 1260.2519 1277.5302 1298.6320 1344.2016 1408.5265 1429.6334 1444.9159 1467.9154 1479.3184 1576.8633 1605.4574 1633.8521 3131.0458 3144.0050 3158.8739 3171.8813 3229.1281 3258.4926 3583.3214 8.8031 4.5362 6.6439 6.7614 4.8833 9.7101 5.7916 6.1459 3.0983 4.3716 5.7328 9.1525 3.6734 9.5070 6.5644 7.2349 1.1313 7.1612 2.5012 1.4401 1.4453 3.5479 5.1587 1.4752 4.9051 1.5081 7.0246 5.7370 1.3803 5.5896 1.3064 2.0845 1.8993 1.5868 1.1615 1.4305 2.5036 1.4269 2.5600 2.2802 3.3687 3.2016 2.7758 5.3086 5.4355 7.8667 3.2068 6.5539 8.8213 7.6394 1.0854 1.0903 1.0960 1.0993 1.0962 1.0967 1.0815 0.0199 0.0147 0.0309 0.1441 0.1884 0.4504 0.3624 0.4039 0.3422 0.5729 0.9166 1.6730 0.7233 1.9602 1.4636 1.7863 0.3159 2.1217 0.7698 0.4730 0.4876 1.2422 1.8864 0.5741 1.9262 0.6544 3.0653 2.6228 0.7154 2.9225 0.7347 1.2410 1.2760 1.1557 0.9190 1.1455 2.1797 1.2521 2.3955 2.1927 3.3473 3.4084 3.2447 6.3926 6.6861 9.9873 4.1348 9.6015 13.3961 12.0154 6.2691 6.3497 6.4433 6.5164 6.7346 6.8610 8.1814 3.5718 0.8680 2.5604 0.1115 5.1151 0.7950 1.3716 0.1945 5.9576 8.8993 13.9654 4.2295 0.6344 5.9224 2.4586 2.0899 78.9619 4.6573 2.3880 2.0949 148.1269 10.3583 3.9774 66.9368 43.5102 0.0818 14.3920 0.5709 4.7665 2.0330 0.0401 7.0562 3.8614 3.3953 1.0867 5.4304 3.1680 23.1637 6.3839 41.0764 22.4738 85.6994 4.9347 21.4522 13.9771 46.6290 2.7941 7.2616 1.7493 2.4398 0.5955 10.5444 25.2693 24.8946 0.3693 11.1449 70.7430 16 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 0.00 0.00 0.27 0.00 0.00 -0.17 0.00 0.00 -0.30 0.00 0.00 -0.22 0.00 0.00 -0.06 0.00 0.00 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