Gaussian 09 GINC-KIMIK2097 CBGUSER 000012155 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 124.09570000000001 0 1 AuxInfo=1/0/N:5,2,10,8,9,6,7,3,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:22OCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1;s2;s4;s4;s6;s7;s8s9;s2;s2;s3;s3;s5;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12746.inp" -scrdir="/scratch/" chk=000012155.chk nprocshared=8 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 000012155 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 3 4 3 5 11 12 13 14 6 7 15 16 17 8 18 9 19 10 20 10 21 22 1.4268 1.3611 1.521 1.5182 1.0967 1.0966 1.0979 1.0962 1.3949 1.3948 1.0946 1.0945 1.0946 1.3949 1.086 1.3949 1.0866 1.3948 1.0862 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 3 3 3 3 5 5 11 1 1 1 2 2 13 1 1 6 2 2 2 15 15 16 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 5 11 12 11 12 12 2 13 14 13 14 14 6 7 7 15 16 17 16 17 17 8 18 18 9 19 19 10 20 20 10 21 21 9 22 22 117.07 111.8377 109.6288 109.5935 109.8032 109.8717 105.9337 108.8613 111.5106 109.0118 107.8642 110.1304 109.4509 120.0031 120.0002 119.9966 111.0426 110.2642 110.9973 108.0443 108.3147 108.0694 120.0008 122.3499 117.6275 120.0023 120.3246 119.6731 120.0021 120.0323 119.9644 119.9982 120.0023 119.9995 119.9999 120.0011 119.999 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 3 3 5 5 5 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 1 1 7 7 1 1 6 6 4 4 18 18 4 4 19 19 6 6 20 20 7 7 21 21 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 3 3 3 4 4 3 3 3 3 3 3 3 3 3 5 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 10 10 10 10 2 13 14 6 7 1 13 14 1 13 14 1 13 14 15 16 17 15 16 17 15 16 17 8 18 8 18 9 19 9 19 10 20 10 20 10 21 10 21 9 22 9 22 8 22 8 22 150.8491 31.9625 -88.9935 30.0059 -149.9537 -179.3832 -58.2378 61.1535 -57.3494 63.7961 -176.8126 58.5205 179.6659 -60.9428 60.4949 -179.7813 -60.0554 -61.4389 58.2849 178.0108 -177.5684 -57.8447 61.8813 -179.9497 1.788 0.0099 -178.2524 179.96 -0.0279 0.0004 -179.9875 -0.0145 -179.6106 178.3286 -1.2675 -0.0061 179.978 179.9819 -0.034 0.0088 -179.8975 179.6052 -0.3011 0.0015 179.9078 -179.9826 -0.0763 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 116 132 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= 3570 NPrTT= 18012 LenC2= 3377 LenP2D= 11939. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 8.55D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 116 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00383 0.00525 0.00550 0.02026 0.02155 0.02156 0.02157 0.02157 0.02158 0.02160 0.02167 0.02236 0.02328 0.03737 0.04951 0.05468 0.05544 0.05570 0.05638 0.08258 0.10896 0.12087 0.13642 0.15401 0.15991 0.15999 0.16001 0.16009 0.16031 0.16046 0.16335 0.20472 0.21967 0.22020 0.22501 0.22670 0.23964 0.28533 0.30461 0.30926 0.33981 0.34058 0.34075 0.34205 0.34295 0.34310 0.34534 0.35220 0.35258 0.35268 0.35318 0.35618 0.39993 0.42249 0.43889 0.46297 0.46521 0.46998 0.48880 0.55110 RFO step: Lambda=-1.68959167D-07. 1 2 3 0.00145876 0.00000135 0.00000000 0.00000134 0.00000102 0.00000102 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 2.78640 2.65367 2.89237 2.91848 2.08987 2.08983 2.09880 2.09870 2.67967 2.68006 2.09071 2.08664 2.09059 2.67433 2.06749 2.66130 2.06833 2.66770 2.07135 2.67869 2.07081 2.06932 2.05801 1.94876 1.89880 1.89868 1.92519 1.92532 1.86486 1.86957 1.91380 1.91413 1.93537 1.93580 1.89511 2.17185 2.01332 2.09802 1.94420 1.93277 1.94422 1.87900 1.88153 1.87929 2.08159 2.11551 2.08609 2.09096 2.07007 2.12215 2.11028 2.07916 2.09374 2.10400 2.08386 2.09532 2.08152 2.10097 2.10069 3.13559 1.03408 -1.04538 0.00221 -3.13800 3.13700 -1.05847 1.04864 -1.01737 1.07036 -3.10573 1.00809 3.09581 -1.08027 1.04588 3.13650 -1.05569 -1.06767 1.02295 3.11394 -3.12382 -1.03319 1.05780 -3.13919 0.00253 0.00096 -3.14051 3.13936 -0.00158 -0.00091 3.14133 -0.00036 3.14150 3.14112 -0.00021 0.00025 -3.14115 3.14117 -0.00023 -0.00029 3.14147 3.14104 -0.00038 0.00035 -3.14142 -3.14144 -0.00002 -0.00014 0.00004 0.00002 -0.00001 0.00000 0.00001 0.00004 0.00006 0.00004 0.00001 0.00001 0.00001 0.00003 -0.00007 0.00002 0.00001 0.00000 0.00004 0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00000 0.00001 0.00002 0.00001 0.00001 -0.00003 0.00002 0.00002 0.00002 0.00000 -0.00003 -0.00003 -0.00002 0.00005 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00003 -0.00008 0.00011 -0.00005 0.00000 0.00005 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00043 -0.00017 0.00014 0.00004 0.00002 0.00005 0.00008 0.00020 0.00009 0.00003 0.00008 0.00007 0.00005 -0.00008 0.00009 0.00006 0.00001 0.00013 0.00004 -0.00002 0.00007 0.00001 -0.00003 -0.00009 -0.00010 0.00002 0.00016 -0.00009 0.00011 0.00008 0.00028 0.00011 0.00005 -0.00011 -0.00040 -0.00012 0.00005 0.00006 0.00002 0.00009 -0.00008 0.00000 -0.00001 -0.00003 -0.00005 -0.00032 0.00037 -0.00008 0.00006 0.00002 0.00006 -0.00009 0.00003 0.00008 -0.00014 0.00006 -0.00007 0.00005 0.00002 -0.00148 -0.00176 -0.00151 0.00212 0.00194 0.00066 0.00109 0.00054 0.00074 0.00116 0.00062 0.00082 0.00125 0.00070 0.00020 0.00028 0.00025 0.00028 0.00036 0.00033 0.00011 0.00019 0.00016 -0.00022 -0.00001 -0.00004 0.00018 0.00035 0.00021 0.00017 0.00003 -0.00012 -0.00006 -0.00034 -0.00027 -0.00016 -0.00010 -0.00001 0.00005 0.00014 -0.00006 0.00007 -0.00013 0.00000 0.00020 -0.00005 0.00015 -0.00012 0.00020 -0.00001 -0.00009 -0.00003 -0.00003 0.00004 0.00001 0.00004 -0.00003 -0.00004 -0.00004 0.00004 -0.00013 -0.00004 -0.00001 -0.00003 -0.00004 0.00002 -0.00004 0.00000 -0.00005 0.00033 -0.00018 -0.00008 -0.00004 0.00004 0.00006 0.00020 0.00003 0.00011 0.00014 -0.00005 -0.00008 -0.00014 -0.00005 -0.00005 0.00010 -0.00004 -0.00004 -0.00003 0.00005 0.00005 0.00002 -0.00004 -0.00032 0.00035 -0.00013 -0.00011 0.00024 -0.00001 0.00003 -0.00002 0.00004 -0.00008 0.00004 0.00004 -0.00010 0.00006 0.00000 -0.00002 0.00000 -0.00067 -0.00143 0.00121 0.00133 0.00107 0.00110 0.00122 0.00096 0.00128 0.00139 0.00113 0.00076 0.00077 0.00075 0.00095 0.00096 0.00094 0.00064 0.00064 0.00062 -0.00059 -0.00073 0.00021 0.00007 0.00044 0.00065 -0.00028 -0.00008 0.00010 -0.00005 0.00024 0.00009 0.00005 0.00010 -0.00016 -0.00011 -0.00034 0.00004 -0.00019 0.00019 0.00026 -0.00011 0.00021 -0.00017 -0.00055 0.00003 0.00014 -0.00005 -0.00001 0.00001 0.00011 0.00021 0.00013 0.00000 0.00004 0.00003 0.00008 -0.00021 0.00005 0.00005 -0.00002 0.00009 0.00007 -0.00006 0.00007 -0.00003 0.00030 -0.00027 -0.00018 -0.00001 0.00021 -0.00003 0.00031 0.00011 0.00039 0.00026 0.00000 -0.00020 -0.00054 -0.00017 0.00001 0.00016 -0.00002 0.00005 -0.00011 0.00005 0.00004 -0.00001 -0.00008 -0.00064 0.00072 -0.00021 -0.00006 0.00026 0.00005 -0.00006 0.00001 0.00012 -0.00022 0.00010 -0.00003 -0.00005 0.00008 -0.00149 -0.00178 -0.00152 0.00145 0.00051 0.00188 0.00242 0.00161 0.00184 0.00238 0.00157 0.00210 0.00264 0.00183 0.00096 0.00105 0.00100 0.00123 0.00132 0.00127 0.00075 0.00083 0.00078 -0.00082 -0.00073 0.00017 0.00026 0.00079 0.00085 -0.00011 -0.00005 -0.00002 -0.00010 -0.00010 -0.00018 -0.00011 0.00000 -0.00017 -0.00006 -0.00020 -0.00003 -0.00011 0.00006 0.00027 0.00009 0.00016 -0.00002 2.78585 2.65370 2.89251 2.91843 2.08986 2.08984 2.09891 2.09891 2.67981 2.68006 2.09075 2.08667 2.09067 2.67412 2.06754 2.66135 2.06832 2.66779 2.07142 2.67864 2.07088 2.06929 2.05831 1.94849 1.89862 1.89867 1.92539 1.92530 1.86517 1.86968 1.91419 1.91438 1.93538 1.93561 1.89457 2.17168 2.01333 2.09817 1.94418 1.93282 1.94410 1.87905 1.88158 1.87929 2.08151 2.11487 2.08681 2.09076 2.07001 2.12242 2.11033 2.07910 2.09375 2.10412 2.08364 2.09543 2.08149 2.10092 2.10078 3.13410 1.03230 -1.04689 0.00366 -3.13749 3.13888 -1.05604 1.05025 -1.01553 1.07274 -3.10415 1.01019 3.09845 -1.07844 1.04684 3.13755 -1.05469 -1.06644 1.02426 3.11521 -3.12307 -1.03236 1.05858 -3.14000 0.00179 0.00114 -3.14026 3.14015 -0.00072 -0.00102 3.14128 -0.00038 3.14139 3.14102 -0.00040 0.00014 -3.14115 3.14100 -0.00030 -0.00049 3.14145 3.14092 -0.00032 0.00061 -3.14133 -3.14128 -0.00004 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000137 0.000027 0.005523 0.001459 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.370227e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 2 2 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 9 9 10 3 4 3 5 11 12 13 14 6 7 15 16 17 8 18 9 19 10 20 10 21 22 1.4745 1.4043 1.5306 1.5444 1.1059 1.1059 1.1106 1.1106 1.418 1.4182 1.1064 1.1042 1.1063 1.4152 1.0941 1.4083 1.0945 1.4117 1.0961 1.4175 1.0958 1.095 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 3 3 3 3 5 5 11 1 1 1 2 2 13 1 1 6 2 2 2 15 15 16 4 4 8 4 4 9 6 6 10 7 7 10 8 8 9 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 4 5 11 12 11 12 12 2 13 14 13 14 14 6 7 7 15 16 17 16 17 17 8 18 18 9 19 19 10 20 20 10 21 21 9 22 22 117.9152 111.6555 108.7931 108.7864 110.3051 110.3128 106.8489 107.1187 109.6527 109.6715 110.8888 110.9133 108.5817 124.4379 115.3546 120.2074 111.3947 110.7395 111.3955 107.6589 107.8038 107.6755 119.2664 121.2097 119.5239 119.8034 118.6061 121.5904 120.9103 119.1271 119.9627 120.5503 119.3966 120.0531 119.2622 120.3769 120.3609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 3 3 5 5 5 11 11 11 12 12 12 3 3 3 11 11 11 12 12 12 1 1 7 7 1 1 6 6 4 4 18 18 4 4 19 19 6 6 20 20 7 7 21 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 3 3 3 4 4 3 3 3 3 3 3 3 3 3 5 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 10 10 10 2 13 14 6 7 1 13 14 1 13 14 1 13 14 15 16 17 15 16 17 15 16 17 8 18 8 18 9 19 9 19 10 20 10 20 10 21 10 21 9 22 9 22 8 22 8 179.6561 59.2482 -59.8958 0.1265 -179.7943 179.7368 -60.6456 60.0824 -58.2907 61.3269 -177.9451 57.7592 177.3769 -61.8951 59.9243 179.7081 -60.4866 -61.1733 58.6106 178.4158 -178.9815 -59.1977 60.6076 -179.8621 0.1447 0.0551 -179.938 179.8721 -0.0904 -0.0523 179.9852 -0.0205 179.9945 179.9728 -0.0122 0.0145 -179.9747 179.9759 -0.0133 -0.0168 179.9932 179.9681 -0.0219 0.0198 -179.9901 -179.991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 124.09570000000001 AuxInfo=1/0/N:5,2,10,8,9,6,7,3,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:22OCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1;s2;s4;s4;s6;s7;s8s9;s2;s2;s3;s3;s5;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.398369 0.000000 1.426754 1.521006 0.000000 1.361064 3.609455 2.378142 0.000000 3.755120 1.518165 2.517177 4.837766 0.000000 2.386841 4.256992 2.783494 1.394910 5.180081 0.000000 2.386725 4.602089 3.614138 1.394817 5.941028 2.415934 0.000000 3.658599 5.600540 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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 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 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0.000000 2.385153 4.792176 3.738982 1.418225 6.189455 2.458825 0.000000 3.762741 5.809432 4.313811 2.444520 6.759915 1.415196 2.823438 0.000000 3.687949 6.104036 4.910712 2.445418 7.430718 2.831640 1.408298 2.440993 0.000000 4.234886 6.542151 5.152188 2.833719 7.686168 2.459303 2.453977 1.411687 1.417503 0.000000 2.630100 1.105912 2.157849 3.966195 2.189425 4.789856 4.842807 6.150744 6.187841 6.755086 0.000000 2.625568 1.105888 2.157744 3.965935 2.189505 4.793170 4.841794 6.155767 6.189470 6.759302 1.776234 0.000000 2.123485 2.188241 1.110635 2.753862 2.812345 2.841801 4.073922 4.192904 5.100700 5.159276 2.518277 3.090977 0.000000 2.123684 2.188513 1.110584 2.758721 2.808170 2.849333 4.079195 4.202371 5.108458 5.168812 3.091372 2.522263 1.803609 0.000000 4.158300 2.203582 2.816063 5.208251 1.106356 5.385026 6.463736 6.749694 7.628283 7.761664 2.558060 3.116215 2.630055 3.177904 0.000000 4.607676 2.193670 3.504159 5.893034 1.104203 6.377421 6.985692 7.790823 8.288129 8.650618 2.530815 2.534631 3.820843 3.820419 1.784505 0.000000 4.158257 2.203542 2.820476 5.212359 1.106292 5.394295 6.466229 6.760820 7.633698 7.770861 3.116039 2.554536 3.191504 2.630336 1.787840 1.784642 0.000000 2.787951 4.112877 2.593262 2.194440 4.780010 1.094068 3.457368 2.173879 3.925603 3.443719 4.633645 4.637377 2.348021 2.353782 4.706464 5.859172 4.717632 0.000000 2.562186 4.776426 4.033990 2.166964 6.276790 3.439923 1.094515 3.917711 2.190017 3.455042 4.681530 4.677575 4.505306 4.508532 6.652635 6.935380 6.651645 4.350162 0.000000 4.659732 6.494154 4.965580 3.434508 7.265304 2.171252 3.919536 1.096111 3.436971 2.177140 6.903189 6.909578 4.713061 4.722830 7.158509 8.338260 7.172097 2.487875 5.013754 0.000000 4.552264 6.959071 5.870644 3.435707 8.351093 3.927450 2.167751 3.436384 1.095824 2.183111 6.962310 6.963421 6.102260 6.109881 8.587365 9.152721 8.591768 5.021426 2.519640 4.346431 0.000000 5.329615 7.631446 6.225205 3.928758 8.749643 3.451083 3.445940 2.180689 2.185760 1.095039 7.841382 7.846533 6.186640 6.196913 8.794410 9.727929 8.804782 4.345377 4.363342 2.512875 2.519778 0.000000 4.2836790 0.5730406 0.5103701 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= 122 122 122 122 122 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= 3570 NPrTT= 18012 LenC2= 3363 LenP2D= 11827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 9.88D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -424.583409877292 -424.655313062012 -0.071903184720 -424.777863701734 -0.122550639722 -424.780374571817 -0.002510870083 -424.788049558869 -0.007674987052 -424.788276151881 -0.000226593012 -424.788279980185 -0.000003828304 -424.788282756960 -0.000002776774 -424.788314975243 -0.000032218283 -424.788315086091 -0.000000110848 -424.788315103144 -0.000000017053 -424.788315160849 -0.000000057705 -424.788315163605 -0.000000002757 -424.788315163650 -0.000000000044 -424.788315163652 -0.000000000003 -424.788315164 15 4.232311751492e+02 -1.980551522480e+03 6.365433689649e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31094840. IVT= 66458 IEndB= 66458 NGot= 2818572288 MDV= 2788470706 LenX= 2788470706 LenY= 2788454889 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= 7750 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.68464544e-01 4.54358513e-01 2.47590080e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 8 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.010064944 -0.033143344 -0.003101364 -0.001092928 -0.007824563 -0.004058224 0.020742422 0.006370167 0.002395598 -0.008743664 0.009614058 0.000036838 0.003822252 0.001891002 0.000646516 -0.004373707 0.019092670 -0.001279119 -0.000421033 -0.017874933 -0.000133456 -0.003153694 0.006336578 -0.000036942 -0.003556440 -0.005871451 0.000159577 -0.015661846 0.005700946 0.003583292 -0.003489963 -0.003519170 0.004722773 0.000700582 -0.003444418 -0.005832592 -0.005325843 0.005534797 0.004242179 0.002591855 0.008337850 -0.005035411 -0.000428653 0.004924527 0.006026935 0.006057744 -0.001757551 0.001517593 0.002705601 0.005625414 -0.004646610 0.006213676 0.001644412 -0.001381099 0.004571233 -0.004633938 -0.000460931 -0.001339277 0.006360126 -0.000369137 -0.003636151 -0.005063582 0.001478725 -0.006247109 0.001700403 0.001524861 0.033143344 0.007481226 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -424.798888958933 -424.799259623725 -0.000370664792 -424.799260299519 -0.000000675794 -424.799260538115 -0.000000238596 -424.799328216279 -0.000067678164 -424.799328281661 -0.000000065382 -424.799328281399 0.000000000263 -424.799328326126 -0.000000044727 -424.799328328903 -0.000000002777 -424.799328328929 -0.000000000026 -424.799328328941 -0.000000000012 -424.799328328938 0.000000000003 -424.799328329 12 4.225572011475e+02 -1.960404254084e+03 6.269171305884e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=31092286. IVT= 66458 IEndB= 66458 NGot= 2818572288 MDV= 2788470706 LenX= 2788470706 LenY= 2788454889 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= 7750 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 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 -18.784567 -9.959381 -9.950808 -9.904878 -9.903417 -9.902335 -9.899078 -9.898035 -9.896885 -9.891770 -0.960633 -0.768782 -0.718286 -0.673555 -0.665201 -0.617109 -0.553138 -0.533869 -0.522952 -0.478087 -0.434105 -0.432424 -0.411301 -0.391732 -0.378671 -0.372164 -0.369343 -0.330915 -0.329690 -0.320973 -0.311735 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1.586198 1.405680 1.561566 1.433157 1.303120 0.965175 1.380851 1.410698 1.226065 1.199637 1.113094 1.188953 1.052788 1.329928 1.535300 1.346197 1.390900 1.082744 1.987618 1.453529 1.131472 1.678579 1.370235 1.581366 1.914696 1.097993 1.192090 1.745242 1.114029 1.214613 1.165806 1.152579 1.304178 1.414504 1.348498 1.242867 0.871408 1.422778 1.769461 1.348792 1.523510 1.054548 1.278726 1.294264 1.063749 1.216688 1.312316 1.677217 1.261869 1.275620 1.217588 1.655395 1.319869 1.667139 1.715708 1.690074 1.373142 1.791289 1.981174 1.511720 2.137235 1.851870 2.468118 1.483021 2.378946 2.122599 1.445991 2.239427 2.197683 2.202426 3.230629 1.924768 2.034238 2.019784 2.948554 2.768992 2.782598 2.918308 2.852348 2.913748 3.053941 2.889041 3.077785 2.997082 2.819216 2.487526 2.893889 2.606381 2.563672 2.641612 2.724225 2.605611 2.583983 2.725550 2.689704 2.751810 2.675257 2.929865 5.393330 57.409206 57.408532 57.405919 57.406222 57.398228 57.392218 57.377499 57.395525 57.381146 105.841872 4.225572011475D+02 PT552.700S 2017-04-17T01:53:39.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O C C C C C C C C C H H H H H H H H H H H H -0.249274 -0.399775 -0.270025 0.357931 -0.680240 -0.371140 -0.386028 -0.234149 -0.198391 -0.257774 0.217831 0.220325 0.202990 0.202877 0.210161 0.228516 0.210844 0.251152 0.252016 0.228708 0.232390 0.231054 0.00000 -9.90233 -9.89908 -9.89803 -9.89689 -9.89177 -0.96063 -0.76878 -0.71829 -0.67355 -0.66520 -0.61711 -0.55314 -0.53387 -0.52295 -0.47809 -0.43410 -0.43242 -0.41130 -0.39173 -0.37867 -0.37216 -0.36934 -0.33092 -0.32969 -0.32097 -0.31174 -0.30229 -0.29656 -0.27322 -0.26970 -0.22272 -0.18852 -0.03405 -0.02135 0.05338 0.08140 0.09756 0.10758 0.11672 0.12044 0.13608 0.14527 0.15413 0.15591 0.16286 0.17100 0.17243 0.18336 0.19248 0.21630 0.21961 0.22401 0.24001 0.25988 0.26802 0.27284 0.27387 0.28828 0.29911 0.31100 0.32270 0.32948 0.34008 0.34399 0.36763 0.37299 0.37751 0.38825 0.40335 0.40642 0.41628 0.42915 0.44152 0.44983 0.46021 0.47309 0.48963 0.49688 0.56381 0.60538 0.62225 0.63991 0.65702 0.67510 0.71981 0.83003 0.83049 0.87626 0.90260 0.91164 0.93944 0.94478 0.97296 0.99483 1.01912 1.03676 1.05439 1.08081 1.10043 1.10981 1.11342 1.16477 1.18021 1.19252 1.29186 1.30656 1.35622 1.49376 1.79688 22.28131 22.49392 22.53370 22.55768 22.59149 22.63440 22.65160 22.67530 22.77364 41.56975 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 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 -18.78457 -9.95938 -9.95081 -9.90488 -9.90342 -9.90233 -9.89908 -9.89803 -9.89689 -9.89177 -0.96063 -0.76878 -0.71829 -0.67355 -0.66520 -0.61711 -0.55314 -0.53387 -0.52295 -0.47809 -0.43410 -0.43242 -0.41130 -0.39173 -0.37867 -0.37216 -0.36934 -0.33092 -0.32969 -0.32097 -0.31174 -0.30229 -0.29656 -0.27322 -0.26970 -0.22272 -0.18852 -0.03405 -0.02135 0.05338 0.08140 0.09756 0.10758 0.11672 0.12044 0.13608 0.14527 0.15413 0.15591 0.16286 0.17100 0.17243 0.18336 0.19248 0.21630 0.21961 0.22401 0.24001 0.25988 0.26802 0.27284 0.27387 0.28828 0.29911 0.31100 0.32270 0.32948 0.34008 0.34399 0.36763 0.37299 0.37751 0.38825 0.40335 0.40642 0.41628 0.42915 0.44152 0.44983 0.46021 0.47309 0.48963 0.49688 0.56381 0.60538 0.62225 0.63991 0.65702 0.67510 0.71981 0.83003 0.83049 0.87626 0.90260 0.91164 0.93944 0.94478 0.97296 0.99483 1.01912 1.03676 1.05439 1.08081 1.10043 1.10981 1.11342 1.16477 1.18021 1.19252 1.29186 1.30656 1.35622 1.49376 1.79688 22.28131 22.49392 22.53370 22.55768 22.59149 22.63440 22.65160 22.67530 22.77364 41.56975 0.58056 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.12370 0.01874 0.01739 -0.00003 -0.02371 -0.02883 0.00320 0.01632 0.02734 -0.01377 -0.00003 -0.00515 -0.01525 -0.00298 0.01066 -0.00011 -0.00579 -0.00070 0.01278 0.02191 -0.00315 0.00769 -0.00008 0.03346 -0.00053 0.00000 -0.00001 0.00000 -0.00011 0.05655 -0.01622 -0.00126 -0.00013 -0.00601 -0.00494 0.00598 0.00355 -0.00036 0.03177 0.00903 0.00629 0.00077 0.01023 -0.00729 -0.00386 -0.00036 -0.00500 0.00526 -0.02040 0.00024 -0.01237 -0.00025 -0.00541 0.00000 -0.01394 0.00008 0.00784 -0.00001 0.00129 -0.00225 0.00333 0.00010 -0.00246 -0.00296 -0.00008 -0.00559 -0.00302 0.00125 -0.00010 0.01130 -0.00517 -0.00009 0.00536 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S 1.13233 0.85935 0.94424 0.90919 0.96688 1.15303 1.30940 0.17114 0.36058 0.46739 1.17427 0.81425 0.72490 0.61531 0.84328 0.88626 0.93648 0.05114 0.13320 0.21454 1.17443 0.81417 0.74743 0.61485 0.79161 0.82729 0.95972 0.03315 0.10843 0.18518 1.17448 0.81406 0.77878 0.29084 0.77820 0.94450 0.80459 -0.06440 -0.07997 0.19862 1.17425 0.81441 0.72400 0.68491 0.88739 0.89685 0.91930 0.17701 0.18651 0.21401 1.17432 0.81419 0.74760 0.51903 0.92847 0.90557 0.80243 0.06138 0.11390 0.28799 1.17435 0.81413 0.75007 0.54490 0.91053 0.93077 0.78483 0.03969 0.17902 0.25019 1.17443 0.81413 0.75487 0.53158 0.90940 0.93783 0.75210 -0.01511 0.11708 0.24567 1.17443 0.81417 0.75734 0.51234 0.92218 0.92672 0.75075 0.04775 0.04223 0.24885 1.17439 0.81421 0.75225 0.52591 0.93232 0.90403 0.77563 0.14333 -0.01842 0.25510 0.51196 0.26959 0.51191 0.26947 0.51424 0.28526 0.51425 0.28530 0.51034 0.28003 0.51063 0.26220 0.51036 0.27971 0.51691 0.23770 0.51210 0.23925 0.51636 0.26215 0.51617 0.25795 0.51589 0.25770 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 O C C C C C C C C C H H H H H H H H H H H H -0.273524 -0.393623 -0.256259 0.360312 -0.678625 -0.354888 -0.378487 -0.221971 -0.196777 -0.258742 0.218454 0.218617 0.200506 0.200453 0.209629 0.227176 0.209925 0.245395 0.248654 0.221483 0.225881 0.226409 0.00000 4.54457076e-01 4.90980395e-01 -7.93673058e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1551 1.2479 -0.0202 1.7006 -51.9883 -56.8550 -64.1114 1.9108 0.2849 -0.1616 5.6633 0.7965 -6.4598 1.9108 0.2849 -0.1616 -27.1746 -3.9448 -16.4727 -16.8620 -3.9360 -5.0727 3.5314 -1.6114 -5.3443 0.9503 -2367.0963 -354.1684 -93.4503 -31.1449 -24.1192 -13.1021 3.6919 -28.4690 6.2865 -462.4504 -458.9243 -84.7508 -0.8964 -9.7735 -1.5765 0 -424.7993283 4.008E-9 5.601E-5 4.2105261,0.5922048,-4.8027309,1.4206613,0.2118176,-0.1201271 C01 [X(C9H12O1)] 0.4544571 0.4909804 -0.0079367 @ 0.000148985 0.000070845 -0.000041571 0.000058268 -0.000080222 0.000004007 -0.000131269 -0.000177466 0.000049574 -0.000061763 0.000009308 0.000065724 -0.000020949 -0.000004138 0.000018738 -0.000138891 0.000162966 -0.000018443 -0.000008371 -0.000100143 -0.000015662 0.000086156 -0.000073083 -0.000003666 0.000007298 0.000102213 -0.000019847 -0.000041709 -0.000034027 0.000016221 -0.000030794 0.000006677 0.000005597 0.000003341 0.000019717 -0.000028687 0.000005730 0.000069221 -0.000006712 0.000005639 0.000052724 -0.000035304 -0.000000593 -0.000004231 0.000017914 0.000009145 -0.000013569 -0.000012057 -0.000008139 0.000012573 -0.000023668 0.000083386 -0.000046748 0.000015195 0.000023417 0.000012454 0.000004300 0.000003371 0.000028477 0.000008983 -0.000002745 -0.000026358 -0.000004024 0.000010488 0.000012810 0.000003387 124.09570000000001 AuxInfo=1/0/N:5,2,10,8,9,6,7,3,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:22OCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1;s2;s4;s4;s6;s7;s8s9;s2;s2;s3;s3;s5;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000012155 EM64L-G09RevD.01 17-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 60 C1[X(C9H12O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 124.09570000000001 0 1 AuxInfo=1/0/N:5,2,10,8,9,6,7,3,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:22OCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1;s2;s4;s4;s6;s7;s8s9;s2;s2;s3;s3;s5;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13904.inp" -scrdir="/scratch/" chk=000012155-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 000012155 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000196 0.000059 0.018228 0.006167 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.234794e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 486.1305795382 124 288 124 37 37 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 0 124.09570000000001 AuxInfo=1/0/N:5,2,10,8,9,6,7,3,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:22OCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1;s2;s4;s4;s6;s7;s8s9;s2;s2;s3;s3;s5;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.417731 0.000000 1.474499 1.530577 0.000000 1.404259 3.738797 2.466745 0.000000 3.809892 1.544393 2.544096 4.997599 0.000000 2.496980 4.402621 2.899550 1.418022 5.353637 0.000000 2.385153 4.792177 3.738983 1.418226 6.189456 2.458825 0.000000 3.762741 5.809433 4.313811 2.444520 6.759916 1.415196 2.823438 0.000000 3.687949 6.104036 4.910713 2.445418 7.430718 2.831640 1.408298 2.440993 0.000000 4.234886 6.542151 5.152188 2.833719 7.686168 2.459303 2.453977 1.411687 1.417502 0.000000 2.630100 1.105913 2.157850 3.966195 2.189427 4.789857 4.842807 6.150745 6.187841 6.755086 0.000000 2.625568 1.105889 2.157744 3.965935 2.189506 4.793170 4.841794 6.155767 6.189471 6.759302 1.776235 0.000000 2.123485 2.188241 1.110635 2.753863 2.812345 2.841802 4.073922 4.192905 5.100701 5.159277 2.518277 3.090977 0.000000 2.123684 2.188513 1.110584 2.758720 2.808171 2.849333 4.079195 4.202371 5.108457 5.168812 3.091372 2.522262 1.803609 0.000000 4.158300 2.203581 2.816063 5.208251 1.106356 5.385026 6.463736 6.749695 7.628283 7.761664 2.558060 3.116215 2.630055 3.177904 0.000000 4.607676 2.193669 3.504159 5.893034 1.104203 6.377421 6.985692 7.790823 8.288129 8.650618 2.530815 2.534631 3.820842 3.820419 1.784505 0.000000 4.158257 2.203542 2.820476 5.212359 1.106292 5.394295 6.466229 6.760821 7.633699 7.770862 3.116039 2.554536 3.191504 2.630336 1.787841 1.784642 0.000000 2.787951 4.112877 2.593262 2.194440 4.780010 1.094068 3.457368 2.173879 3.925603 3.443719 4.633645 4.637378 2.348021 2.353782 4.706464 5.859172 4.717633 0.000000 2.562185 4.776426 4.033990 2.166964 6.276790 3.439924 1.094515 3.917711 2.190018 3.455043 4.681530 4.677575 4.505306 4.508532 6.652635 6.935380 6.651645 4.350163 0.000000 4.659732 6.494154 4.965580 3.434507 7.265304 2.171252 3.919536 1.096110 3.436970 2.177139 6.903189 6.909578 4.713062 4.722830 7.158509 8.338260 7.172098 2.487875 5.013754 0.000000 4.552263 6.959071 5.870644 3.435707 8.351093 3.927450 2.167751 3.436383 1.095824 2.183111 6.962310 6.963421 6.102261 6.109880 8.587365 9.152721 8.591768 5.021426 2.519640 4.346430 0.000000 5.329615 7.631445 6.225205 3.928758 8.749643 3.451082 3.445939 2.180689 2.185759 1.095039 7.841382 7.846532 6.186640 6.196913 8.794410 9.727928 8.804782 4.345377 4.363341 2.512875 2.519778 0.000000 C9H12O 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 0 124.09570000000001 AuxInfo=1/0/N:5,2,10,8,9,6,7,3,4,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,9.3/rA:22OCCC3CC3C3C3C3C3HHHHHHHHHHHH/rB:;s1s2;s1;s2;s4;s4;s6;s7;s8s9;s2;s2;s3;s3;s5;s5;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;; 4.2836787 0.5730406 0.5103701 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= 3570 NPrTT= 18012 LenC2= 3363 LenP2D= 11827. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 124 RedAO= T EigKep= 9.88D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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= 122 122 122 122 122 MxSgAt= 22 MxSgA2= 22. 1 Closed 1 0 1 -424.609917504783 -424.672182477669 -0.062264972886 -424.784795082693 -0.112612605024 -424.788589136917 -0.003794054224 -424.798871138953 -0.010282002036 -424.799250109358 -0.000378970406 -424.799260576890 -0.000010467532 -424.799266299705 -0.000005722814 -424.799339842775 -0.000073543070 -424.799339906372 -0.000000063596 -424.799339931166 -0.000000024795 -424.799339973519 -0.000000042353 -424.799339975969 -0.000000002450 -424.799339976024 -0.000000000055 -424.799339976037 -0.000000000013 -424.799339976 15 4.225571205045e+02 -1.960404037557e+03 6.269169975381e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=31092494. IVT= 66666 IEndB= 66666 NGot= 2818572288 MDV= 2788470498 LenX= 2788470498 LenY= 2788454681 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= 7750 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= 2818571940 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=31088062. 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= 7750 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= 4.67D-15 1.45D-09 XBig12= 2.24D+02 1.01D+01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 4.67D-15 1.45D-09 XBig12= 7.02D+01 1.74D+00. 66 vectors produced by pass 2 Test12= 4.67D-15 1.45D-09 XBig12= 3.73D-01 7.85D-02. 66 vectors produced by pass 3 Test12= 4.67D-15 1.45D-09 XBig12= 6.56D-05 8.90D-04. 32 vectors produced by pass 4 Test12= 4.67D-15 1.45D-09 XBig12= 1.11D-08 1.36D-05. 2 vectors produced by pass 5 Test12= 4.67D-15 1.45D-09 XBig12= 8.55D-13 1.10D-07. 2 vectors produced by pass 6 Test12= 4.67D-15 1.45D-09 XBig12= 3.73D-16 2.80D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 300 with 69 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 98.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 141.651 -0.248 98.887 -0.118 -0.003 54.813 229.827 -5.613 197.728 -0.337 0.037 84.295 (Enter /mnt/data/applications/G09/g09/l716.exe) PT418.400S 2017-04-17T01:54:39.000+02:00 -18.78457 -9.95939 -9.95081 -9.90488 -9.90342 -9.90234 -9.89908 -9.89804 -9.89689 -9.89177 -0.96063 -0.76879 -0.71829 -0.67356 -0.66520 -0.61711 -0.55314 -0.53387 -0.52295 -0.47809 -0.43410 -0.43243 -0.41130 -0.39173 -0.37867 -0.37216 -0.36934 -0.33092 -0.32969 -0.32097 -0.31174 -0.30229 -0.29656 -0.27322 -0.26970 -0.22272 -0.18852 -0.03405 -0.02135 0.05338 0.08139 0.09755 0.10757 0.11671 0.12044 0.13607 0.14526 0.15413 0.15591 0.16286 0.17100 0.17243 0.18336 0.19248 0.21630 0.21961 0.22400 0.24001 0.25988 0.26799 0.27283 0.27387 0.28828 0.29909 0.31100 0.32270 0.32948 0.34009 0.34399 0.36762 0.37299 0.37750 0.38821 0.40335 0.40643 0.41628 0.42911 0.44152 0.44983 0.46021 0.47309 0.48964 0.49688 0.56381 0.60538 0.62226 0.63996 0.65703 0.67509 0.71981 0.83003 0.83048 0.87626 0.90260 0.91164 0.93944 0.94478 0.97296 0.99484 1.01912 1.03676 1.05439 1.08081 1.10043 1.10981 1.11339 1.16477 1.18021 1.19252 1.29186 1.30656 1.35622 1.49376 1.79688 22.28131 22.49392 22.53369 22.55768 22.59149 22.63439 22.65160 22.67530 22.77363 41.56975 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 O C C C C C C C C C H H H H H H H H H H H H -0.273529 -0.393622 -0.256236 0.360302 -0.678617 -0.354908 -0.378497 -0.221970 -0.196784 -0.258732 0.218455 0.218616 0.200505 0.200445 0.209627 0.227171 0.209924 0.245399 0.248664 0.221494 0.225885 0.226409 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 O C C C C C C C C C -0.273529 0.043449 0.144713 0.360302 -0.031895 -0.109509 -0.129833 -0.000476 0.029101 -0.032323 0.00000 4.59169243e-01 4.86643011e-01 2.22041547e-03 1.41650951e+02 -2.48141115e-01 9.88873559e+01 -1.18233659e-01 -2.50164671e-03 5.48133087e+01 0.0007 0.0009 0.0009 8.4957 14.5016 19.4405 53.9341 88.6217 106.7908 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 53.5925 88.5685 106.7867 143.0381 218.6564 238.7640 282.2526 302.0543 412.9658 469.8798 504.0558 575.1752 611.0849 692.4850 757.9367 771.1989 789.1671 822.8030 887.0341 900.1533 902.6442 960.8760 977.4491 981.6106 986.9885 1023.1264 1053.3741 1083.3784 1136.5466 1140.6602 1166.7337 1178.2966 1219.1716 1229.8175 1286.3274 1310.4563 1313.8662 1374.8114 1390.7463 1398.2629 1443.7815 1471.1394 1477.1703 1481.6550 1483.4505 1492.5184 1591.3566 1612.7897 2943.8076 2979.0491 3001.1658 3005.1769 3052.8281 3081.1959 3083.6010 3126.4947 3135.2253 3153.9767 3162.4080 3171.7217 4.0959 1.6328 3.5815 2.5449 1.4082 2.6669 3.2138 4.2452 2.9354 3.8668 2.8500 7.2861 6.4207 2.0218 1.6412 1.0942 6.2485 1.2456 1.3960 1.1775 1.7308 1.3567 5.8793 1.2971 6.7733 2.0421 2.7106 1.5382 2.1966 1.4331 1.0817 1.1746 3.3601 1.2715 1.1051 1.3480 1.3392 1.8089 3.2061 1.2834 2.3797 1.2740 1.2562 1.0415 1.2762 1.1609 6.4413 6.2366 1.0550 1.0363 1.1063 1.0603 1.1014 1.1028 1.0988 1.0846 1.0890 1.0924 1.0954 1.1005 0.0069 0.0075 0.0241 0.0307 0.0397 0.0896 0.1509 0.2282 0.2950 0.5030 0.4266 1.4202 1.4126 0.5712 0.5555 0.3834 2.2928 0.4969 0.6472 0.5621 0.8308 0.7380 3.3095 0.7364 3.8875 1.2595 1.7721 1.0637 1.6718 1.0986 0.8676 0.9608 2.9426 1.1330 1.0773 1.3639 1.3621 2.0144 3.6537 1.4784 2.9227 1.6245 1.6149 1.3471 1.6547 1.5237 9.6107 9.5577 5.3867 5.4185 5.8707 5.6418 6.0481 6.1688 6.1559 6.2465 6.3067 6.4025 6.4543 6.5230 0.7460 0.0038 0.2375 4.4937 0.3968 0.3737 1.2434 1.4680 0.0486 0.2555 12.3877 4.2324 0.5279 36.3790 96.2323 0.1084 18.9205 0.8312 4.5870 5.1553 7.2410 0.0780 40.5033 0.6809 37.7757 21.8894 4.2777 14.0167 5.6270 0.1925 9.0347 40.5253 212.5807 0.2544 0.0344 0.8375 0.6851 3.8962 7.8990 28.5464 2.3818 62.6828 26.6123 13.6218 40.1972 4.1378 21.9983 77.0840 35.4098 37.7186 30.6861 24.2889 0.1262 85.0431 43.5738 2.7963 12.5040 33.2107 24.0764 5.9060 8 6 6 6 6 6 6 6 6 6 1 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