Gaussian 09 GINC-KIMIK2027 CBGUSER 000149329 EM64L-G09RevD.01 30-Jul-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 174.09319999999997 0 1 AuxInfo=1/0/N:13,11,9,12,10,7,8,5,4,6,1,2,3/E:(12,13)/CRV:5.3,6.3,7.3,8.2,12.1,13.1/rA:24OO1O1NN2NC3C3CC3CCCHHHHHHHHHHH/rB:;;;;s2s3;s5;s4s6s7;s7;s4s5;s4;s1s9;s10;s9;s9;s12;s12;s11;s11;s11;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5648.inp" -scrdir="/scratch/" chk=000149329.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000149329 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 0 0 0 0 0 0 0 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 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 R24 1 1 2 3 4 4 4 5 5 6 7 7 9 9 9 10 11 11 11 12 12 13 13 13 12 24 6 6 8 10 11 7 10 8 8 9 12 14 15 13 18 19 20 16 17 21 22 23 1.422 0.9724 1.2647 1.2646 1.3665 1.3672 1.4459 1.3724 1.3145 1.3998 1.3751 1.4723 1.5392 1.0983 1.0944 1.4773 1.093 1.093 1.0916 1.0943 1.0944 1.0945 1.0946 1.0951 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A38 A39 A40 A41 12 8 8 10 7 2 2 3 5 5 8 4 4 6 7 7 7 12 12 14 4 4 5 4 4 4 18 18 19 1 1 1 9 9 16 10 10 10 21 21 22 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 24 10 11 11 10 3 8 8 8 9 9 6 7 7 12 14 15 14 15 15 5 13 13 18 19 20 19 20 20 9 16 17 16 17 17 21 22 23 22 23 23 107.5573 107.4388 126.5323 126.0289 104.7519 120.4274 119.7783 119.7943 111.1663 120.2158 128.6178 123.486 104.8363 131.6776 113.6245 107.9348 111.344 108.2929 109.5203 105.765 111.8066 122.2607 125.9327 108.9541 108.9464 110.6775 112.1732 108.039 108.0547 109.3387 108.6355 108.2134 110.721 111.2535 108.6059 111.1552 111.1483 110.2791 109.1299 107.4986 107.4902 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 24 10 10 11 11 8 8 11 11 8 8 8 10 10 10 10 10 7 7 2 2 3 3 5 5 9 9 5 5 5 8 8 8 7 7 7 14 14 14 15 15 15 4 4 4 5 5 5 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 7 7 10 10 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 9 16 17 6 7 6 7 5 13 5 13 18 19 20 18 19 20 8 9 4 13 4 7 4 7 4 6 4 6 12 14 15 12 14 15 1 16 17 1 16 17 1 16 17 21 22 23 21 22 23 -60.1156 60.8199 178.558 179.8939 -0.0137 -0.0689 -179.9765 -0.0105 -179.9644 179.9526 -0.0014 -61.2997 61.37 -179.9576 118.7442 -118.5862 0.0862 -0.0389 -179.9523 0.0298 179.9817 -179.8745 0.0059 0.0983 179.9787 0.0328 -179.8639 179.937 0.0402 89.9001 -30.2093 -145.8721 -89.9965 149.8941 34.2313 -61.2222 179.1189 58.2449 58.6844 -60.9745 178.1515 173.5695 53.9106 -66.9634 -60.9073 60.8595 179.9687 119.1455 -119.0877 0.0215 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 144 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4752 LenP2D= 16451. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.37D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00280 0.00493 0.01066 0.01114 0.01447 0.01680 0.01717 0.01784 0.02056 0.02438 0.03114 0.04336 0.05165 0.05283 0.05799 0.07179 0.07394 0.07691 0.07751 0.09329 0.09878 0.11643 0.12753 0.14272 0.15668 0.16000 0.16004 0.16061 0.16070 0.16286 0.16334 0.22217 0.22427 0.24164 0.24966 0.25021 0.25065 0.25121 0.25707 0.28641 0.30354 0.34033 0.34238 0.34286 0.34297 0.34353 0.34383 0.34447 0.34472 0.34537 0.34998 0.35048 0.36413 0.39237 0.41011 0.42640 0.45704 0.47375 0.49430 0.52441 0.53770 0.57725 0.60058 0.73550 0.78186 RFO step: Lambda=-1.98523809D-07. 1 2 3 0.00187247 0.00000179 0.00000000 0.00000138 0.00000013 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 R24 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 A38 A39 A40 A41 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 2.77068 1.87289 2.45773 2.46417 2.67309 2.62310 2.78907 2.62454 2.57935 2.69190 2.67403 2.83074 2.93515 2.09073 2.08617 2.82681 2.07967 2.07962 2.07980 2.09862 2.08153 2.08946 2.08978 2.07912 1.90600 1.84997 2.23816 2.19501 1.86397 2.15212 2.05207 2.07899 1.89794 2.11107 2.27348 2.16517 1.86747 2.25047 1.96247 1.87395 1.93484 1.90879 1.88192 1.90120 1.94541 2.17250 2.16527 1.93214 1.92963 1.88900 1.88312 1.91651 1.91358 1.96740 1.93814 1.83946 1.89403 1.92701 1.89656 1.96081 1.95720 1.88240 1.88154 1.89118 1.88856 -0.75941 1.37016 -2.86242 -3.13409 -0.00405 0.01853 -3.13461 0.00658 -3.13027 3.13749 0.00064 -1.08911 0.99674 3.09286 2.06555 -2.13179 -0.03566 0.00363 -3.10197 -0.00642 3.13046 -3.08147 0.07432 0.06483 -3.06256 0.00031 3.12960 3.10145 -0.05244 1.68881 -0.41148 -2.48630 -1.40811 2.77478 0.69996 -0.92608 -3.08034 1.12596 1.15398 -1.00028 -3.07716 -3.06430 1.06462 -1.01226 -1.04459 1.07793 -3.12762 2.10233 -2.05834 0.01930 -0.00002 -0.00003 0.00001 0.00002 -0.00005 -0.00016 0.00002 -0.00004 0.00009 -0.00021 -0.00005 0.00000 0.00005 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00002 -0.00003 -0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00003 -0.00001 -0.00003 -0.00001 0.00002 -0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00001 -0.00005 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00004 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00003 0.00003 0.00001 0.00001 0.00000 0.00000 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00010 0.00001 0.00005 0.00007 -0.00013 -0.00012 0.00000 0.00003 0.00001 -0.00025 -0.00020 0.00001 0.00025 -0.00013 -0.00002 0.00001 0.00001 0.00002 -0.00010 -0.00002 -0.00005 -0.00002 -0.00001 -0.00004 0.00007 0.00003 0.00008 -0.00011 -0.00002 -0.00004 0.00004 0.00000 -0.00003 -0.00010 0.00013 -0.00006 0.00006 0.00002 -0.00020 -0.00001 0.00007 0.00004 -0.00028 0.00041 -0.00004 0.00014 -0.00009 -0.00003 -0.00004 0.00005 -0.00022 0.00015 0.00009 0.00008 -0.00007 0.00016 -0.00012 -0.00018 0.00014 0.00000 0.00001 -0.00005 -0.00007 0.00007 0.00005 -0.00110 -0.00126 -0.00104 -0.00107 -0.00016 -0.00146 -0.00055 0.00015 0.00004 0.00053 0.00042 0.00026 -0.00006 0.00006 -0.00021 -0.00052 -0.00040 -0.00003 -0.00010 -0.00008 0.00003 0.00202 0.00090 0.00203 0.00091 0.00012 0.00109 0.00019 0.00116 -0.00157 -0.00149 -0.00202 -0.00165 -0.00157 -0.00210 0.00067 0.00079 0.00080 0.00056 0.00068 0.00069 0.00091 0.00103 0.00105 0.00049 0.00040 0.00043 0.00036 0.00027 0.00030 -0.00001 -0.00004 0.00000 0.00002 -0.00001 -0.00018 0.00005 -0.00003 0.00014 -0.00022 0.00001 -0.00003 0.00008 0.00002 -0.00004 -0.00003 -0.00003 0.00000 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 0.00007 -0.00007 0.00001 -0.00006 -0.00004 0.00004 0.00000 0.00004 -0.00012 0.00007 0.00007 -0.00005 -0.00002 -0.00016 0.00005 0.00018 -0.00016 0.00020 -0.00012 0.00000 0.00007 -0.00007 -0.00006 0.00008 0.00001 0.00012 0.00000 -0.00014 -0.00002 0.00002 -0.00001 0.00005 -0.00010 0.00006 0.00007 -0.00007 0.00004 0.00000 -0.00004 -0.00002 0.00184 0.00191 0.00198 0.00073 0.00057 -0.00010 -0.00027 -0.00097 -0.00009 -0.00016 0.00072 -0.00007 0.00009 -0.00004 -0.00106 -0.00090 -0.00102 -0.00059 -0.00033 0.00098 0.00010 0.00097 0.00118 0.00121 0.00141 0.00001 -0.00017 -0.00029 -0.00047 -0.00136 -0.00110 -0.00108 -0.00103 -0.00077 -0.00076 0.00025 0.00020 0.00015 0.00011 0.00006 0.00001 -0.00001 -0.00006 -0.00011 -0.00013 -0.00012 -0.00016 0.00086 0.00087 0.00083 -0.00011 -0.00003 0.00005 0.00009 -0.00014 -0.00030 0.00005 0.00000 0.00015 -0.00046 -0.00020 -0.00002 0.00033 -0.00011 -0.00006 -0.00002 -0.00002 0.00002 -0.00011 -0.00005 -0.00008 -0.00003 -0.00002 -0.00004 0.00004 0.00010 0.00001 -0.00010 -0.00007 -0.00008 0.00007 0.00000 0.00001 -0.00022 0.00020 0.00000 0.00001 0.00000 -0.00035 0.00004 0.00024 -0.00012 -0.00008 0.00029 -0.00004 0.00021 -0.00017 -0.00009 0.00004 0.00005 -0.00009 0.00015 -0.00005 0.00006 -0.00005 0.00015 -0.00007 -0.00028 0.00020 0.00008 -0.00006 0.00000 -0.00007 0.00003 0.00003 0.00074 0.00065 0.00094 -0.00034 0.00040 -0.00157 -0.00082 -0.00082 -0.00005 0.00037 0.00113 0.00018 0.00003 0.00003 -0.00127 -0.00142 -0.00143 -0.00062 -0.00043 0.00090 0.00014 0.00300 0.00208 0.00324 0.00232 0.00013 0.00092 -0.00010 0.00070 -0.00292 -0.00259 -0.00310 -0.00268 -0.00235 -0.00286 0.00092 0.00100 0.00096 0.00067 0.00074 0.00071 0.00090 0.00097 0.00094 0.00035 0.00028 0.00027 0.00121 0.00114 0.00114 2.77057 1.87286 2.45778 2.46426 2.67296 2.62281 2.78912 2.62454 2.57950 2.69144 2.67383 2.83072 2.93548 2.09061 2.08610 2.82680 2.07965 2.07963 2.07969 2.09856 2.08145 2.08943 2.08976 2.07907 1.90603 1.85007 2.23816 2.19491 1.86390 2.15204 2.05214 2.07899 1.89795 2.11085 2.27368 2.16518 1.86748 2.25047 1.96212 1.87399 1.93508 1.90867 1.88183 1.90149 1.94536 2.17271 2.16510 1.93204 1.92967 1.88905 1.88302 1.91665 1.91353 1.96746 1.93809 1.83960 1.89397 1.92673 1.89675 1.96089 1.95714 1.88239 1.88147 1.89120 1.88858 -0.75867 1.37081 -2.86148 -3.13444 -0.00365 0.01697 -3.13543 0.00576 -3.13033 3.13786 0.00177 -1.08893 0.99677 3.09288 2.06428 -2.13321 -0.03709 0.00302 -3.10239 -0.00552 3.13060 -3.07848 0.07640 0.06807 -3.06024 0.00044 3.13052 3.10135 -0.05175 1.68588 -0.41407 -2.48940 -1.41079 2.77244 0.69711 -0.92516 -3.07934 1.12692 1.15465 -0.99954 -3.07646 -3.06340 1.06560 -1.01132 -1.04423 1.07820 -3.12735 2.10354 -2.05720 0.02043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000208 0.000031 0.006408 0.001873 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.339942e-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 R23 R24 1 1 2 3 4 4 4 5 5 6 7 7 9 9 9 10 11 11 11 12 12 13 13 13 12 24 6 6 8 10 11 7 10 8 8 9 12 14 15 13 18 19 20 16 17 21 22 23 1.4662 0.9911 1.3006 1.304 1.4145 1.3881 1.4759 1.3888 1.3649 1.4245 1.415 1.498 1.5532 1.1064 1.104 1.4959 1.1005 1.1005 1.1006 1.1105 1.1015 1.1057 1.1059 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A38 A39 A40 A41 12 8 8 10 7 2 2 3 5 5 8 4 4 6 7 7 7 12 12 14 4 4 5 4 4 4 18 18 19 1 1 1 9 9 16 10 10 10 21 21 22 1 4 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 24 10 11 11 10 3 8 8 8 9 9 6 7 7 12 14 15 14 15 15 5 13 13 18 19 20 19 20 20 9 16 17 16 17 17 21 22 23 22 23 23 109.2056 105.9953 128.2368 125.7646 106.7976 123.3074 117.5747 119.1173 108.744 120.9555 130.261 124.0553 106.9981 128.9427 112.4413 107.3696 110.858 109.3656 107.8259 108.9308 111.4636 124.4752 124.0606 110.7032 110.5598 108.2317 107.8948 109.8077 109.64 112.7237 111.0474 105.3932 108.5202 110.4095 108.6646 112.3462 112.1391 107.8535 107.8042 108.3564 108.2063 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D47 D48 D49 24 24 24 10 10 11 11 8 8 11 11 8 8 8 10 10 10 10 10 7 7 2 2 3 3 5 5 9 9 5 5 5 8 8 8 7 7 7 14 14 14 15 15 15 4 4 4 5 5 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 12 12 12 8 8 8 8 10 10 10 10 11 11 11 11 11 11 7 7 10 10 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 13 13 13 13 13 9 16 17 6 7 6 7 5 13 5 13 18 19 20 18 19 20 8 9 4 13 4 7 4 7 4 6 4 6 12 14 15 12 14 15 1 16 17 1 16 17 1 16 17 21 22 23 21 22 -43.5109 78.5042 -164.0047 -179.5703 -0.2321 1.0618 -179.5999 0.3769 -179.3515 179.765 0.0366 -62.4016 57.1087 177.2077 118.3473 -122.1424 -2.0434 0.2081 -177.7296 -0.3678 179.362 -176.5554 4.2583 3.7145 -175.4718 0.0179 179.3129 177.7002 -3.0048 96.7616 -23.5762 -142.4545 -80.679 158.9833 40.105 -53.0604 -176.4905 64.5129 66.1181 -57.312 -176.3086 -175.5715 60.9984 -57.9982 -59.8504 61.7607 -179.1994 120.4546 -117.9343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 174.09319999999997 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AuxInfo=1/0/N:13,11,9,12,10,7,8,5,4,6,1,2,3/E:(12,13)/CRV:5.3,6.3,7.3,8.2,12.1,13.1/rA:24OO1O1NN2NC3C3CC3CCCHHHHHHHHHHH/rB:;;;;s2s3;s5;s4s6s7;s7;s4s5;s4;s1s9;s10;s9;s9;s12;s12;s11;s11;s11;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.422766 0.000000 5.732360 2.292255 0.000000 4.611626 3.653029 2.852313 0.000000 3.312171 4.253492 4.601006 2.275164 0.000000 4.590064 1.300577 1.303980 2.507363 3.670233 0.000000 2.956179 2.917614 3.701609 2.274544 1.388848 2.562307 0.000000 3.885462 2.331500 2.353141 1.414538 2.279092 1.424493 1.415034 0.000000 2.514268 2.995410 4.570085 3.748071 2.512576 3.279197 1.497963 2.643100 0.000000 4.282034 4.551183 4.189971 1.388086 1.364935 3.613237 2.210796 2.238263 3.637878 0.000000 5.899137 4.418262 2.803048 1.475914 3.695079 3.125853 3.718776 2.600673 5.156346 2.549481 0.000000 1.466180 3.350565 5.086868 4.523812 3.428064 3.837120 2.536279 3.428860 1.553215 4.469995 5.842150 0.000000 5.342271 6.018317 5.383352 2.552482 2.527410 5.004020 3.657883 3.689409 5.006611 1.495885 3.097643 5.777741 0.000000 2.820964 4.049238 5.532886 4.335143 2.587124 4.270424 2.111269 3.454321 1.106365 3.895755 5.796667 2.185443 5.083486 0.000000 3.436123 2.519360 4.378531 4.175264 3.349522 3.109927 2.154113 2.897783 1.103952 4.324345 5.469832 2.163561 5.751415 1.798679 0.000000 2.133664 3.997550 5.970874 5.575835 4.336055 4.708500 3.475002 4.425692 2.177514 5.478321 6.909012 1.110539 6.763008 2.485334 2.485034 0.000000 2.054352 2.728387 4.479829 4.452415 3.916857 3.325741 2.836985 3.274234 2.195229 4.708727 5.600707 1.101500 6.076830 3.100832 2.489427 1.797096 0.000000 6.635159 4.448626 2.599105 2.130234 4.295877 3.175035 4.164463 2.957117 5.525879 3.254503 1.100514 6.370443 3.830338 6.172919 5.641979 7.380949 6.102351 0.000000 5.928250 4.363124 2.591934 2.128425 4.302444 3.121013 4.146226 2.923812 5.484630 3.273177 1.100485 5.910558 3.867873 6.255898 5.786887 6.989229 5.489106 1.779457 0.000000 6.385559 5.455282 3.900663 2.099050 3.962523 4.178399 4.337849 3.451695 5.828193 2.633049 1.100585 6.522697 2.595915 6.332196 6.263846 7.603527 6.387791 1.800914 1.799037 0.000000 6.321233 6.446392 5.565253 2.912134 3.268494 5.354912 4.288273 4.146419 5.669637 2.172080 3.116564 6.609174 1.105694 5.733741 6.279891 7.580711 6.880382 3.594116 4.047253 2.454930 0.000000 5.564836 6.420880 5.603009 2.920724 3.252687 5.356324 4.272632 4.141517 5.632902 2.169663 3.138457 6.171128 1.105866 5.815621 6.423548 7.203757 6.356824 4.039878 3.664495 2.457390 1.786965 0.000000 5.280138 6.600220 6.263948 3.414871 2.599081 5.721027 3.937741 4.327180 5.085111 2.111235 4.160995 5.841078 1.100221 4.935135 5.925132 6.733264 6.318320 4.868019 4.910660 3.695342 1.788650 1.787096 0.000000 0.991089 5.007745 6.245377 4.737178 3.017310 5.080322 3.006825 4.161469 2.589625 4.127544 6.100020 2.021874 5.042198 2.503943 3.624607 2.522742 2.874061 6.840039 6.283080 6.468550 6.023041 5.360907 4.790848 0.000000 0.9275925 0.7310843 0.4541491 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= 150 150 150 150 150 MxSgAt= 24 MxSgA2= 24. 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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 24 24 24 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= 5050 NPrTT= 25957 LenC2= 4753 LenP2D= 16383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.59D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -661.959379588839 -661.986040923664 -0.026661334824 -662.002665588985 -0.016624665322 -660.238690607755 1.763974981231 -662.246664989761 -2.007974382007 -661.980420102627 0.266244887134 -662.256127473407 -0.275707370780 -662.284633667578 -0.028506194171 -662.337435886557 -0.052802218979 -662.342521421105 -0.005085534548 -662.343016097697 -0.000494676592 -662.343038525072 -0.000022427375 -662.343039407456 -0.000000882385 -662.342983729795 0.000055677662 -662.342983847934 -0.000000118139 -662.342983776982 0.000000070953 -662.342983875475 -0.000000098493 -662.342983929398 -0.000000053923 -662.342983930816 -0.000000001417 -662.342983930922 -0.000000000106 -662.342983930946 -0.000000000024 -662.342983930939 0.000000000007 -662.342983931 22 6.606256271327e+02 -3.238748774730e+03 1.071115138958e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -9.50046486e-01 -1.43101009e+00 4.78987460e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.001365160 -0.012893061 -0.028521016 0.042728834 0.015021718 0.010159501 -0.045284323 0.012875563 -0.012872989 -0.032769954 -0.008808074 -0.008785652 0.033171046 -0.005771817 0.011556847 0.006309799 -0.003410186 0.001876214 0.045098485 0.001153575 0.013437107 0.001364292 0.006718717 -0.001363965 0.012313081 0.008775250 0.012216256 -0.036328458 -0.016331824 -0.009571296 -0.011622329 -0.001386148 -0.002936846 -0.002771860 0.010261521 0.007750886 -0.000495377 -0.008088172 0.000486672 0.002399446 -0.006022550 0.002290634 -0.001394508 0.007836845 -0.000208548 0.007110211 0.009900811 0.006629127 -0.002312706 0.001371608 -0.004215182 -0.005256827 0.006973284 -0.002539460 -0.005538792 0.007001455 -0.001470481 -0.000557854 -0.007483325 0.000291976 -0.007394083 -0.001014963 0.002607712 -0.004812414 -0.001624501 -0.005674114 0.004130269 -0.000977758 0.001072600 0.003279180 -0.014077969 0.007784015 0.045284323 0.013810546 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -662.363983760370 -662.364050903126 -0.000067142756 -662.364048134008 0.000002769118 -662.364052149828 -0.000004015820 -662.364052155302 -0.000000005474 -662.364052392216 -0.000000236914 -662.364052405150 -0.000000012934 -662.364052405322 -0.000000000172 -662.364052405338 -0.000000000017 -662.364052405348 -0.000000000009 -662.364052405 10 6.594991981344e+02 -3.209853449943e+03 1.057426418017e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491452. IVT= 89734 IEndB= 89734 NGot= 939524096 MDV= 871823357 LenX= 871823357 LenY= 871799812 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= 11628 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 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 -18.793212 -18.792916 -18.753363 -14.213324 -14.095753 -14.011953 -9.999014 -9.997170 -9.965012 -9.959397 -9.944884 -9.927644 -9.913732 -1.103255 -0.973596 -0.944895 -0.921071 -0.846450 -0.773929 -0.714722 -0.700624 -0.676626 -0.619364 -0.579727 -0.551187 -0.524563 -0.490322 -0.478411 -0.463026 -0.445309 -0.441177 -0.434539 -0.413923 -0.407702 -0.401055 -0.395399 -0.385979 -0.376694 -0.357535 -0.350078 -0.327263 -0.277079 -0.263953 -0.261785 -0.258259 -0.244106 -0.234506 -0.229661 -0.213519 -0.131169 -0.035284 0.000970 0.051293 0.055358 0.058415 0.071384 0.086178 0.094485 0.108335 0.115723 0.118945 0.125659 0.127466 0.141080 0.150522 0.161265 0.162401 0.172942 0.179490 0.191152 0.203561 0.207196 0.217984 0.239003 0.243076 0.257116 0.257654 0.268330 0.282338 0.289117 0.296700 0.318108 0.334088 0.336804 0.341994 0.351582 0.371719 0.376768 0.391189 0.400593 0.410606 0.444035 0.463537 0.489382 0.508151 0.516987 0.527714 0.536675 0.552771 0.568902 0.597713 0.613908 0.645006 0.657012 0.673945 0.689012 0.697809 0.748790 0.770815 0.798910 0.807469 0.825044 0.833719 0.860407 0.882177 0.884361 0.911859 0.956022 0.961428 1.002750 1.015275 1.019384 1.056689 1.068818 1.091923 1.097876 1.103286 1.117425 1.137997 1.161667 1.188566 1.296309 1.320049 1.373411 1.410113 1.487817 1.578602 1.663502 1.747118 22.364313 22.415606 22.518487 22.539464 22.601824 22.633504 22.665911 31.337809 31.452101 31.538738 41.461482 41.490973 41.557373 29.116997 29.117059 29.118982 22.047124 22.045320 22.046067 15.953772 15.956221 15.954546 15.957072 15.960394 15.955397 15.955696 2.460633 1.824498 2.785543 2.533653 2.027050 1.909801 1.734879 1.499331 1.760475 1.861016 1.698094 1.567743 1.825559 2.138112 1.444689 1.708045 1.842893 1.356495 2.125550 1.356341 1.228410 1.098547 1.194159 1.389030 1.195224 1.317107 1.450943 1.306841 1.978409 1.758080 2.446027 2.285417 2.158633 2.034913 2.061690 2.201120 2.510961 2.009249 1.971351 1.542391 1.475401 1.836160 3.052778 1.305474 1.554486 1.300809 1.716276 1.480916 0.955625 1.430130 1.449443 1.554315 1.630126 1.470361 1.246701 1.630941 1.664639 1.827157 1.303781 1.794409 2.020602 2.028676 1.418840 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2S 22 H 1S 2S 23 H 1S 2S 24 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13236 0.85949 0.94794 0.90144 1.35451 0.95666 1.12428 0.54510 0.19954 0.41681 1.13276 0.85884 0.98893 0.93665 0.98198 1.23309 1.07174 0.24803 0.38756 0.38374 1.13275 0.85885 0.98769 0.93540 0.96311 1.27229 1.05375 0.23636 0.41072 0.38118 1.15922 0.83100 0.83320 0.69673 0.99121 0.98072 1.10554 0.11838 0.08991 0.36858 1.15985 0.83020 0.89289 0.77386 0.96526 1.04199 0.89740 0.08240 0.17375 0.29077 1.15962 0.83053 0.89079 0.62976 0.95116 0.99263 0.98145 0.05072 0.18072 0.29536 1.17442 0.81396 0.76980 0.35835 0.92043 0.84320 0.79203 -0.05814 0.00348 0.18331 1.17421 0.81411 0.75504 0.28442 0.86787 0.79508 0.93920 0.01662 -0.05009 0.20183 1.17423 0.81417 0.72504 0.67879 0.84706 0.95265 0.89538 0.10106 0.25362 0.13765 1.17444 0.81419 0.78200 0.26931 0.87736 0.84727 0.80825 0.07504 -0.05355 0.18521 1.17423 0.81437 0.73775 0.71260 0.76756 0.97319 0.95471 0.09973 0.17412 0.21533 1.17444 0.81427 0.74532 0.60742 0.93024 0.80118 0.84031 0.17636 0.09264 0.12084 1.17415 0.81436 0.72355 0.71113 0.92924 0.88796 0.93499 0.21583 0.18689 0.20239 0.50961 0.25419 0.50475 0.24633 0.51546 0.28440 0.51438 0.24406 0.50741 0.22504 0.50716 0.22431 0.51298 0.25114 0.50540 0.25295 0.50488 0.25012 0.50415 0.21921 0.48700 0.17052 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 23 24 O O O N N N C C C C C C C H H H H H H H H H H H -0.438126 -0.223317 -0.232110 -0.174475 -0.108372 0.037261 0.199154 0.201717 -0.579647 0.220491 -0.623605 -0.303024 -0.780483 0.236201 0.248923 0.200138 0.241560 0.267552 0.268522 0.235880 0.241644 0.244995 0.276644 0.342475 0.00000 -1.23716550e+00 -1.62775548e+00 5.04475262e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.1446 -4.1373 1.2822 5.3526 -65.8081 -85.4713 -79.2844 7.5571 7.5415 0.9337 11.0465 -8.6167 -2.4298 7.5571 7.5415 0.9337 -21.5761 -49.2926 5.1207 -1.1970 -13.2984 19.1696 -14.9257 11.4000 -1.5632 -6.8943 -1589.5152 -1313.0825 -243.2094 -34.7478 61.8582 -23.8291 31.3962 11.8285 10.6868 -464.8801 -347.4343 -245.2070 -7.1861 -16.8146 -5.7043 0 -662.3640524 7.012E-9 6.132E-5 8.212794,-6.4062763,-1.8065177,5.6185528,5.6069116,0.694193 C01 [X(C7H11N3O3)] -1.2371655 -1.6277555 0.5044753 @ -0.000016314 -0.000029300 0.000038386 0.000008106 0.000015671 -0.000022879 -0.000019630 0.000013015 0.000007418 0.000187646 -0.000121262 -0.000039820 0.000130564 0.000011327 -0.000026340 0.000036164 -0.000234327 -0.000002274 -0.000081806 0.000023668 0.000023094 -0.000028355 0.000153094 -0.000011658 -0.000042338 0.000002942 0.000087206 -0.000221915 0.000163065 -0.000004877 -0.000045337 -0.000009074 0.000037039 0.000056885 0.000012449 -0.000092696 0.000027317 -0.000014548 0.000012185 -0.000002116 0.000019439 -0.000012237 0.000015824 -0.000009909 -0.000009278 -0.000017488 -0.000024730 -0.000003261 -0.000003273 -0.000029874 0.000025440 0.000016848 0.000000323 -0.000008323 -0.000003422 -0.000010569 -0.000016167 0.000011374 0.000034375 -0.000006431 -0.000000867 0.000001173 0.000001439 -0.000000337 0.000004130 0.000020707 -0.000018575 0.000011837 0.000011953 0.000011045 0.000017086 -0.000008625 174.09319999999997 AuxInfo=1/0/N:13,11,9,12,10,7,8,5,4,6,1,2,3/E:(12,13)/CRV:5.3,6.3,7.3,8.2,12.1,13.1/rA:24OO1O1NN2NC3C3CC3CCCHHHHHHHHHHH/rB:;;;;s2s3;s5;s4s6s7;s7;s4s5;s4;s1s9;s10;s9;s9;s12;s12;s11;s11;s11;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000149329 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C7H11N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 174.09319999999997 0 1 AuxInfo=1/0/N:13,11,9,12,10,7,8,5,4,6,1,2,3/E:(12,13)/CRV:5.3,6.3,7.3,8.2,12.1,13.1/rA:24OO1O1NN2NC3C3CC3CCCHHHHHHHHHHH/rB:;;;;s2s3;s5;s4s6s7;s7;s4s5;s4;s1s9;s10;s9;s9;s12;s12;s11;s11;s11;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6349.inp" -scrdir="/scratch/" chk=000149329-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000149329 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 16 14 14 14 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 2 2 2 0 0 0 0 0 0 0 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 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| 0.000226 0.000074 0.146469 0.030134 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.496765e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 830.5637739202 152 356 152 49 49 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 24 24 24 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 0 0 174.09319999999997 AuxInfo=1/0/N:13,11,9,12,10,7,8,5,4,6,1,2,3/E:(12,13)/CRV:5.3,6.3,7.3,8.2,12.1,13.1/rA:24OO1O1NN2NC3C3CC3CCCHHHHHHHHHHH/rB:;;;;s2s3;s5;s4s6s7;s7;s4s5;s4;s1s9;s10;s9;s9;s12;s12;s11;s11;s11;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.422766 0.000000 5.732359 2.292255 0.000000 4.611625 3.653029 2.852313 0.000000 3.312171 4.253492 4.601006 2.275164 0.000000 4.590064 1.300577 1.303980 2.507363 3.670232 0.000000 2.956180 2.917614 3.701609 2.274544 1.388847 2.562306 0.000000 3.885462 2.331499 2.353141 1.414539 2.279092 1.424492 1.415034 0.000000 2.514268 2.995410 4.570085 3.748072 2.512576 3.279197 1.497964 2.643100 0.000000 4.282034 4.551182 4.189972 1.388086 1.364935 3.613237 2.210796 2.238263 3.637879 0.000000 5.899137 4.418262 2.803048 1.475914 3.695080 3.125853 3.718775 2.600673 5.156346 2.549481 0.000000 1.466180 3.350566 5.086868 4.523812 3.428064 3.837120 2.536280 3.428860 1.553215 4.469995 5.842151 0.000000 5.342271 6.018317 5.383353 2.552482 2.527410 5.004020 3.657883 3.689410 5.006611 1.495885 3.097643 5.777741 0.000000 2.820964 4.049238 5.532886 4.335144 2.587124 4.270424 2.111270 3.454322 1.106365 3.895756 5.796668 2.185443 5.083487 0.000000 3.436124 2.519360 4.378530 4.175264 3.349522 3.109926 2.154113 2.897783 1.103953 4.324345 5.469832 2.163562 5.751415 1.798680 0.000000 2.133664 3.997550 5.970874 5.575835 4.336055 4.708500 3.475003 4.425692 2.177514 5.478322 6.909012 1.110539 6.763008 2.485335 2.485034 0.000000 2.054351 2.728388 4.479829 4.452415 3.916857 3.325741 2.836986 3.274234 2.195230 4.708727 5.600707 1.101500 6.076831 3.100833 2.489427 1.797095 0.000000 6.635159 4.448626 2.599105 2.130235 4.295877 3.175036 4.164463 2.957118 5.525879 3.254503 1.100514 6.370443 3.830338 6.172920 5.641980 7.380950 6.102352 0.000000 5.928250 4.363124 2.591935 2.128425 4.302445 3.121013 4.146226 2.923812 5.484631 3.273177 1.100485 5.910559 3.867874 6.255899 5.786887 6.989230 5.489106 1.779457 0.000000 6.385559 5.455281 3.900663 2.099050 3.962523 4.178399 4.337848 3.451695 5.828192 2.633049 1.100585 6.522697 2.595915 6.332197 6.263845 7.603527 6.387791 1.800913 1.799036 0.000000 6.321232 6.446392 5.565253 2.912134 3.268494 5.354911 4.288272 4.146419 5.669637 2.172080 3.116564 6.609174 1.105693 5.733741 6.279891 7.580711 6.880382 3.594116 4.047253 2.454930 0.000000 5.564836 6.420880 5.603010 2.920723 3.252687 5.356324 4.272632 4.141518 5.632902 2.169663 3.138457 6.171128 1.105866 5.815622 6.423548 7.203757 6.356825 4.039878 3.664495 2.457390 1.786965 0.000000 5.280138 6.600219 6.263948 3.414871 2.599081 5.721026 3.937740 4.327180 5.085112 2.111235 4.160996 5.841078 1.100221 4.935135 5.925132 6.733264 6.318320 4.868020 4.910660 3.695342 1.788650 1.787097 0.000000 0.991089 5.007745 6.245377 4.737177 3.017310 5.080322 3.006825 4.161469 2.589625 4.127545 6.100021 2.021873 5.042199 2.503943 3.624607 2.522742 2.874060 6.840039 6.283080 6.468550 6.023042 5.360907 4.790848 0.000000 C7H11N3O3 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 0 0 174.09319999999997 AuxInfo=1/0/N:13,11,9,12,10,7,8,5,4,6,1,2,3/E:(12,13)/CRV:5.3,6.3,7.3,8.2,12.1,13.1/rA:24OO1O1NN2NC3C3CC3CCCHHHHHHHHHHH/rB:;;;;s2s3;s5;s4s6s7;s7;s4s5;s4;s1s9;s10;s9;s9;s12;s12;s11;s11;s11;s13;s13;s13;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.9275924 0.7310843 0.4541491 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= 5050 NPrTT= 25957 LenC2= 4753 LenP2D= 16383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 1.59D-03 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 149 149 149 149 149 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -661.985493950667 -662.005318626515 -0.019824675848 -662.000600430517 0.004718195998 -660.086766381636 1.913834048881 -660.086785559089 -0.000019177453 -659.119073876749 0.967711682341 -661.019068213847 -1.899994337098 -648.888832074649 12.130236139198 -661.967457814853 -13.078625740204 -661.912316847587 0.055140967266 -661.946619978825 -0.034303131239 -662.352560311903 -0.405940333077 -662.353382432287 -0.000822120384 -662.362651670425 -0.009269238139 -662.363928949968 -0.001277279542 -662.364043531798 -0.000114581831 -662.364056257724 -0.000012725925 -662.364059447741 -0.000003190017 -662.364059776969 -0.000000329228 -662.364059804137 -0.000000027169 -662.364059816882 -0.000000012745 -662.364059817435 -0.000000000553 -662.364059817570 -0.000000000134 -662.364059817579 -0.000000000009 -662.364059817569 0.000000000010 -662.364059818 25 6.594991695143e+02 -3.209853268511e+03 1.057426265259e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491704. IVT= 89986 IEndB= 89986 NGot= 939524096 MDV= 871823105 LenX= 871823105 LenY= 871799560 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= 11628 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= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 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= 939523700 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69408903. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 6.73D-15 1.33D-09 XBig12= 4.95D+02 1.30D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 6.73D-15 1.33D-09 XBig12= 5.96D+02 9.36D+00. 72 vectors produced by pass 2 Test12= 6.73D-15 1.33D-09 XBig12= 1.38D+00 1.39D-01. 72 vectors produced by pass 3 Test12= 6.73D-15 1.33D-09 XBig12= 5.79D-04 2.51D-03. 48 vectors produced by pass 4 Test12= 6.73D-15 1.33D-09 XBig12= 8.89D-08 3.94D-05. 7 vectors produced by pass 5 Test12= 6.73D-15 1.33D-09 XBig12= 1.07D-11 7.50D-07. 2 vectors produced by pass 6 Test12= 6.73D-15 1.33D-09 XBig12= 2.43D-15 5.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 345 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 113.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 134.028 -5.563 136.748 10.611 5.740 69.074 272.366 0.527 321.146 37.291 25.611 117.637 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1022.200S 2017-07-30T18:55:27.000+02:00 -18.79322 -18.79292 -18.75337 -14.21333 -14.09575 -14.01196 -9.99903 -9.99717 -9.96502 -9.95939 -9.94488 -9.92764 -9.91372 -1.10326 -0.97359 -0.94490 -0.92108 -0.84645 -0.77393 -0.71472 -0.70062 -0.67663 -0.61937 -0.57973 -0.55119 -0.52456 -0.49033 -0.47842 -0.46303 -0.44531 -0.44118 -0.43454 -0.41392 -0.40770 -0.40106 -0.39539 -0.38598 -0.37669 -0.35754 -0.35008 -0.32726 -0.27708 -0.26395 -0.26179 -0.25826 -0.24411 -0.23451 -0.22966 -0.21352 -0.13117 -0.03529 0.00097 0.05130 0.05537 0.05842 0.07138 0.08617 0.09447 0.10834 0.11572 0.11895 0.12570 0.12746 0.14109 0.15052 0.16126 0.16240 0.17295 0.17949 0.19108 0.20356 0.20720 0.21798 0.23900 0.24307 0.25711 0.25767 0.26833 0.28234 0.28911 0.29666 0.31809 0.33405 0.33680 0.34198 0.35149 0.37172 0.37678 0.39123 0.40058 0.41059 0.44403 0.46350 0.48936 0.50810 0.51699 0.52771 0.53669 0.55280 0.56890 0.59767 0.61392 0.64500 0.65699 0.67393 0.68900 0.69781 0.74878 0.77081 0.79891 0.80747 0.82505 0.83372 0.86040 0.88218 0.88435 0.91183 0.95605 0.96143 1.00275 1.01527 1.01938 1.05664 1.06882 1.09194 1.09786 1.10331 1.11742 1.13800 1.16167 1.18856 1.29627 1.32003 1.37341 1.41002 1.48782 1.57859 1.66351 1.74712 22.36430 22.41561 22.51848 22.53946 22.60183 22.63350 22.66590 31.33781 31.45210 31.53874 41.46148 41.49096 41.55737 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 23 24 O O O N N N C C C C C C C H H H H H H H H H H H -0.438191 -0.223294 -0.232113 -0.174373 -0.108234 0.037305 0.198972 0.201641 -0.579501 0.220374 -0.623371 -0.302946 -0.780519 0.236139 0.248890 0.200137 0.241529 0.267506 0.268458 0.235810 0.241653 0.244993 0.276657 0.342479 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 O O O N N N C C C C C C C -0.095712 -0.223294 -0.232113 -0.174373 -0.108234 0.037305 0.198972 0.201641 -0.094472 0.220374 0.148403 0.138719 -0.017216 0.00000 1.51382783e+00 -1.38116312e+00 -4.85006141e-01 1.34027753e+02 -5.56274339e+00 1.36748076e+02 1.06114330e+01 5.74035648e+00 6.90741249e+01 -10.8958 -0.0007 -0.0004 0.0002 7.4307 10.2968 31.2610 56.6238 70.1485 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 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|A|A|A|A|A|A 30.8777 56.5711 70.1464 94.6552 126.5150 136.3872 168.3705 192.3223 226.3340 242.0546 274.2299 298.5756 319.4532 348.4067 387.4441 409.8753 468.0260 572.0874 585.4009 635.6165 649.8687 683.8407 728.7556 746.6868 835.8460 847.9145 948.5141 972.3467 1001.3741 1031.9120 1045.3723 1058.7463 1110.9768 1122.9882 1139.6328 1168.4295 1216.3759 1267.4123 1292.1877 1314.2457 1334.2026 1336.2361 1358.3536 1380.9306 1396.4085 1404.1541 1441.9299 1444.0860 1457.4547 1467.5893 1477.1930 1481.4246 1484.4850 1496.2025 1530.1278 2963.4807 2986.7104 3008.2180 3023.9213 3062.9428 3074.4052 3094.8685 3122.3426 3123.6822 3132.9579 3557.6122 4.9045 6.6518 4.3126 3.5827 1.0909 2.4207 1.1449 3.5078 3.9945 2.7838 2.2407 1.8662 2.8183 4.2590 4.4852 6.3038 3.9248 3.2578 4.2984 5.3008 5.3264 7.5205 5.6292 10.1815 3.9285 2.6473 2.1683 2.2541 1.8754 3.9588 1.5071 1.9999 2.8076 1.3231 1.5085 2.9515 1.2519 5.8042 2.1374 3.2728 1.5008 3.7329 2.0949 1.4567 1.4063 2.5043 1.1551 1.3634 1.0444 1.3391 1.0434 1.1121 1.3556 2.0666 7.4892 1.0691 1.0394 1.0606 1.0330 1.0979 1.0997 1.0970 1.1022 1.0968 1.1023 1.0661 0.0028 0.0125 0.0125 0.0189 0.0103 0.0265 0.0191 0.0764 0.1206 0.0961 0.0993 0.0980 0.1695 0.3046 0.3967 0.6240 0.5065 0.6282 0.8679 1.2618 1.3254 2.0721 1.7614 3.3446 1.6171 1.1214 1.1494 1.2556 1.1080 2.4837 0.9704 1.3208 2.0417 0.9831 1.1544 2.3741 1.0913 5.4933 2.1028 3.3306 1.5741 3.9270 2.2774 1.6366 1.6157 2.9092 1.4150 1.6752 1.3071 1.6993 1.3415 1.4380 1.7601 2.7257 10.3309 5.5319 5.4626 5.6550 5.5653 6.0688 6.1240 6.1905 6.3312 6.3053 6.3746 7.9500 2.4089 0.1105 4.6618 5.2990 0.3512 6.9909 0.2245 14.5633 16.3069 58.1764 78.5323 72.6371 11.0147 3.0938 0.4289 1.2022 12.1113 0.6854 2.6839 7.5162 2.2942 2.1063 3.6988 10.1387 6.9350 13.0147 3.7991 11.2352 21.5791 45.3542 2.0987 16.5321 99.4759 0.5129 25.9613 69.4558 26.2225 72.6335 10.2845 141.7951 28.2748 65.6456 116.8643 44.3099 10.4589 119.9688 14.3963 43.6764 29.5247 3.3010 3.3559 13.2870 14.1380 50.6044 70.5911 87.0556 14.2067 26.0018 19.3625 12.1029 2.5615 21.7873 7.5000 3.8956 8.7908 6.6405 8 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.08 0.29 0.14 -0.05 -0.10 -0.06 -0.11 -0.05 0.18 0.02 -0.02 -0.01 0.08 -0.05 -0.06 -0.06 -0.07 0.04 0.03 -0.08 -0.03 0.00 -0.06 0.01 0.03 -0.11 -0.04 0.07 -0.02 -0.06 0.00 0.02 0.01 0.01 0.16 -0.06 0.12 0.02 -0.11 0.02 -0.20 0.11 0.06 -0.20 -0.20 0.02 0.18 -0.08 0.07 0.24 -0.20 -0.08 0.12 0.07 0.00 -0.09 0.07 0.05 0.05 -0.11 0.10 0.07 -0.12 0.14 0.01 -0.12 0.15 0.01 -0.13 -0.41 0.15 0.30 -0.32 0.00 -0.07 -0.06 -0.08 0.32 0.07 0.04 -0.32 0.05 0.01 0.01 0.07 -0.02 0.04 0.01 -0.02 0.03 0.03 -0.04 0.09 0.02 -0.02 0.07 0.05 -0.03 0.02 0.07 0.01 0.00 0.04 0.04 -0.01 -0.06 0.07 -0.06 0.11 0.03 -0.05 0.06 -0.03 0.03 0.11 -0.04 -0.02 -0.03 0.24 -0.16 0.02 0.02 -0.02 0.11 -0.09 -0.10 0.00 0.19 -0.10 0.01 0.03 0.17 0.11 0.10 -0.03 0.10 -0.01 -0.05 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