Gaussian 09 GINC-KIMIK2034 CBGUSER 000096639 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 154.10179999999997 0 1 AuxInfo=1/0/N:12,10,7,8,6,9,11,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:23OO1NC3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s3;s4s5;s4;s5;s1s4;s7s8;s2s3;s11;s6;s7;s8;s9;s9;s10;s3;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25913.inp" -scrdir="/scratch/" chk=000096639.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 000096639 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 11 12 12 12 9 23 11 5 11 19 6 7 9 6 8 13 10 14 10 15 16 17 18 12 20 21 22 1.4223 0.9725 1.2267 1.3953 1.4013 1.0179 1.3949 1.3949 1.4915 1.395 1.3949 1.0879 1.3948 1.0868 1.3949 1.081 1.0957 1.0956 1.0862 1.5081 1.0936 1.0935 1.0936 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 5 5 11 6 6 7 3 3 6 4 4 5 4 4 10 5 5 10 1 1 1 4 4 16 7 7 8 2 2 3 11 11 11 20 20 21 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 23 11 19 19 7 9 9 6 8 8 5 13 13 10 14 14 10 15 15 4 16 17 16 17 17 8 18 18 3 12 12 20 21 22 21 22 22 107.0322 128.1259 115.2507 116.6234 120.002 120.0024 119.9957 120.0434 119.9591 119.9975 119.9924 119.9138 120.0937 120.0066 120.6979 119.2954 120.0072 124.2882 115.7046 109.394 108.8425 108.8581 111.0496 111.0709 107.5624 119.9944 119.9388 120.0668 127.4388 120.8019 111.759 109.7399 109.8174 109.8389 108.9823 109.5443 108.8979 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 23 11 11 19 19 5 5 19 19 7 7 9 9 6 6 9 9 6 6 6 7 7 7 3 3 8 8 3 3 6 6 4 4 14 14 5 5 15 15 2 2 2 3 3 3 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 11 11 9 9 9 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 12 4 16 17 6 8 6 8 2 12 2 12 5 13 5 13 10 14 10 14 1 16 17 1 16 17 4 13 4 13 10 15 10 15 8 18 8 18 7 18 7 18 20 21 22 20 21 22 179.9945 58.4959 -58.471 179.996 -0.0069 0.0179 -179.985 0.1896 179.9998 -179.8325 -0.0224 -0.0012 179.8842 -179.9769 -0.0916 -0.0048 -179.8826 179.971 0.0931 89.9741 -149.8695 -30.2152 -90.0017 30.1548 149.8091 179.9989 0.1137 0.0018 -179.8833 -179.9936 0.0203 0.0034 -179.9826 0.0101 -179.974 179.8896 -0.0945 -0.0094 179.9747 179.9779 -0.0381 118.1491 -1.6296 -121.3659 -61.6754 178.5459 58.8096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 117 138 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4145 LenP2D= 14395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.41D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00072 0.00324 0.00937 0.01661 0.01689 0.01704 0.02008 0.02036 0.02147 0.02156 0.02159 0.02166 0.02178 0.02422 0.03702 0.06854 0.06930 0.07349 0.07775 0.11591 0.12690 0.14310 0.15665 0.15731 0.15998 0.16011 0.16119 0.16159 0.16470 0.17371 0.21929 0.22407 0.23135 0.23247 0.23629 0.24943 0.26208 0.26979 0.31771 0.33510 0.34298 0.34427 0.34502 0.34756 0.34937 0.35219 0.35244 0.35863 0.36262 0.38631 0.40033 0.42799 0.43550 0.44854 0.45588 0.46167 0.46422 0.46834 0.48343 0.52698 0.55599 0.86207 RFO step: Lambda=-2.27940409D-07. 1 2 3 0.00171951 0.00000615 0.00000000 0.00000537 0.00000054 0.00000054 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 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 2.77269 1.86799 2.39451 2.69619 2.63727 1.93188 2.65865 2.68072 2.87260 2.68539 2.68084 2.07054 2.66576 2.07326 2.66941 2.06165 2.10188 2.10150 2.07075 2.88903 2.08602 2.08520 2.08639 1.91367 2.24961 2.00480 2.02877 2.08530 2.10879 2.08909 2.03769 2.14920 2.09630 2.10533 2.06249 2.11537 2.08905 2.09797 2.09617 2.07156 2.08806 2.12357 1.90117 1.93206 1.93209 1.90796 1.90862 1.88170 2.11885 2.08873 2.07561 2.16174 2.12174 1.99970 1.90047 1.90013 1.99204 1.87061 1.89784 1.89905 3.11388 1.01551 -1.07010 -3.13856 0.00281 0.00121 -3.14060 -0.00284 3.13444 3.14059 -0.00531 0.00055 -3.14019 -3.13861 0.00383 -0.00075 3.14071 3.13844 -0.00329 -0.02309 2.09009 -2.13670 3.12094 -1.04907 1.00732 3.14133 -0.00114 -0.00005 3.14066 3.14158 0.00041 -0.00024 -3.14141 0.00046 3.14153 -3.14100 0.00008 0.00004 -3.14104 3.14120 0.00012 1.04994 -0.98406 -3.10931 -2.08745 2.16173 0.03649 0.00014 0.00001 -0.00012 -0.00005 -0.00001 0.00002 0.00009 -0.00008 -0.00002 -0.00008 0.00008 -0.00001 0.00007 0.00001 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00002 0.00000 -0.00005 0.00001 0.00002 -0.00003 -0.00001 -0.00003 0.00004 0.00003 -0.00002 -0.00001 0.00001 -0.00003 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00005 0.00002 -0.00008 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00004 0.00002 0.00005 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 -0.00002 -0.00002 -0.00001 0.00007 0.00002 0.00001 0.00002 0.00000 0.00003 -0.00003 0.00002 -0.00009 0.00005 -0.00005 0.00002 -0.00003 -0.00003 0.00003 -0.00001 -0.00003 -0.00003 -0.00001 -0.00003 -0.00001 -0.00004 0.00004 0.00016 0.00002 -0.00001 -0.00001 0.00001 -0.00017 0.00017 0.00001 0.00001 -0.00002 -0.00001 0.00018 -0.00018 0.00002 -0.00012 0.00011 0.00004 0.00012 -0.00015 -0.00003 0.00011 0.00001 -0.00016 0.00008 -0.00001 -0.00003 0.00012 -0.00009 0.00006 0.00024 -0.00029 0.00011 0.00012 -0.00056 0.00037 -0.00004 0.00004 0.00190 0.00205 0.00199 -0.00187 -0.00204 -0.00151 -0.00168 0.00026 0.00027 -0.00011 -0.00009 0.00008 0.00009 0.00022 0.00023 0.00012 -0.00007 -0.00002 -0.00021 0.00022 0.00024 0.00018 0.00036 0.00038 0.00032 -0.00033 -0.00034 -0.00017 -0.00018 0.00022 0.00045 0.00005 0.00027 -0.00024 -0.00015 -0.00005 0.00004 0.00016 0.00006 -0.00007 -0.00017 0.00390 0.00333 0.00356 0.00389 0.00331 0.00354 -0.00006 -0.00001 -0.00007 -0.00008 -0.00001 0.00001 0.00007 -0.00005 0.00007 -0.00007 0.00007 -0.00003 0.00003 0.00004 -0.00004 0.00000 0.00003 0.00005 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00024 -0.00001 0.00010 -0.00009 -0.00003 0.00015 -0.00012 0.00002 0.00001 -0.00002 0.00005 -0.00018 0.00013 -0.00002 0.00012 -0.00010 -0.00003 -0.00008 0.00012 0.00004 -0.00025 0.00008 0.00017 -0.00003 -0.00001 0.00005 -0.00014 0.00009 0.00003 0.00000 -0.00003 0.00016 -0.00015 0.00016 -0.00020 0.00006 -0.00007 0.00527 0.00518 0.00531 0.00014 0.00009 0.00030 0.00024 0.00043 0.00101 0.00027 0.00085 -0.00007 -0.00013 -0.00018 -0.00023 0.00000 0.00012 0.00010 0.00022 0.00229 0.00211 0.00218 0.00218 0.00201 0.00208 0.00001 0.00007 0.00007 0.00013 0.00007 0.00005 0.00001 -0.00001 0.00008 0.00008 -0.00004 -0.00004 -0.00008 -0.00008 -0.00007 -0.00007 0.00116 0.00138 0.00147 0.00059 0.00082 0.00090 0.00002 0.00001 -0.00007 -0.00007 -0.00001 0.00004 0.00004 -0.00003 -0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00004 0.00001 -0.00003 0.00002 -0.00008 0.00001 0.00010 -0.00011 -0.00003 -0.00002 0.00005 0.00003 0.00002 -0.00004 0.00005 0.00000 -0.00005 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00004 0.00001 -0.00014 0.00009 0.00002 0.00005 -0.00002 0.00002 -0.00002 0.00000 0.00009 0.00024 -0.00032 0.00027 -0.00003 -0.00039 0.00018 0.00003 -0.00002 0.00717 0.00723 0.00730 -0.00173 -0.00195 -0.00121 -0.00143 0.00069 0.00129 0.00016 0.00076 0.00001 -0.00004 0.00005 0.00000 0.00012 0.00005 0.00009 0.00001 0.00251 0.00235 0.00236 0.00254 0.00238 0.00239 -0.00032 -0.00027 -0.00010 -0.00005 0.00029 0.00050 0.00006 0.00027 -0.00017 -0.00007 -0.00009 0.00000 0.00008 -0.00002 -0.00014 -0.00024 0.00506 0.00471 0.00503 0.00448 0.00413 0.00445 2.77270 1.86800 2.39444 2.69612 2.63726 1.93192 2.65869 2.68068 2.87258 2.68537 2.68086 2.07053 2.66576 2.07327 2.66940 2.06165 2.10189 2.10153 2.07074 2.88899 2.08603 2.08517 2.08642 1.91359 2.24963 2.00490 2.02866 2.08527 2.10877 2.08914 2.03772 2.14922 2.09625 2.10538 2.06249 2.11532 2.08904 2.09797 2.09617 2.07156 2.08810 2.12353 1.90118 1.93192 1.93218 1.90797 1.90867 1.88168 2.11886 2.08871 2.07561 2.16183 2.12197 1.99938 1.90074 1.90010 1.99165 1.87079 1.89787 1.89902 3.12105 1.02275 -1.06281 -3.14028 0.00086 0.00001 3.14115 -0.00216 3.13573 3.14075 -0.00455 0.00056 -3.14023 -3.13857 0.00383 -0.00063 3.14076 3.13853 -0.00327 -0.02058 2.09244 -2.13434 3.12348 -1.04669 1.00972 3.14100 -0.00141 -0.00016 3.14061 -3.14131 0.00091 -0.00018 -3.14114 0.00029 3.14146 -3.14109 0.00008 0.00011 -3.14106 3.14106 -0.00012 1.05500 -0.97935 -3.10428 -2.08297 2.16586 0.04093 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000141 0.000031 0.007918 0.001720 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.911431e-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 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 11 12 12 12 9 23 11 5 11 19 6 7 9 6 8 13 10 14 10 15 16 17 18 12 20 21 22 1.4672 0.9885 1.2671 1.4268 1.3956 1.0223 1.4069 1.4186 1.5201 1.421 1.4186 1.0957 1.4107 1.0971 1.4126 1.091 1.1123 1.1121 1.0958 1.5288 1.1039 1.1034 1.1041 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 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 9 5 5 11 6 6 7 3 3 6 4 4 5 4 4 10 5 5 10 1 1 1 4 4 16 7 7 8 2 2 3 11 11 11 20 20 21 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 23 11 19 19 7 9 9 6 8 8 5 13 13 10 14 14 10 15 15 4 16 17 16 17 17 8 18 18 3 12 12 20 21 22 21 22 22 109.6451 128.8934 114.8666 116.2399 119.4787 120.8249 119.6963 116.751 123.14 120.1089 120.6265 118.1719 121.2015 119.6935 120.205 120.1015 118.6914 119.6372 121.6714 108.9291 110.6989 110.7004 109.3179 109.3561 107.8135 121.4009 119.6754 118.9237 123.8584 121.5665 114.5746 108.8887 108.8693 114.1358 107.178 108.7382 108.8073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 23 23 23 11 11 19 19 5 5 19 19 7 7 9 9 6 6 9 9 6 6 6 7 7 7 3 3 8 8 3 3 6 6 4 4 14 14 5 5 15 15 2 2 2 3 3 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 11 9 9 9 5 5 5 5 11 11 11 11 6 6 6 6 7 7 7 7 9 9 9 9 9 9 6 6 6 6 8 8 8 8 10 10 10 10 10 10 10 10 12 12 12 12 12 4 16 17 6 8 6 8 2 12 2 12 5 13 5 13 10 14 10 14 1 16 17 1 16 17 4 13 4 13 10 15 10 15 8 18 8 18 7 18 7 18 20 21 22 20 21 178.412 58.1845 -61.3125 -179.8262 0.1612 0.0696 180.057 -0.1629 179.5902 179.9425 -0.3044 0.0315 -179.9198 -179.8293 0.2194 -0.0427 179.9494 179.8196 -0.1882 -1.3229 119.7531 -122.4241 178.8167 -60.1073 57.7154 179.9847 -0.0655 -0.0031 179.9467 -180.0007 0.0235 -0.0137 -179.9895 0.0262 179.9965 -179.9659 0.0044 0.0021 -179.9684 179.9774 0.0069 60.1572 -56.3826 -178.1501 -119.6022 123.858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 154.10179999999997 AuxInfo=1/0/N:12,10,7,8,6,9,11,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:23OO1NC3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s3;s4s5;s4;s5;s1s4;s7s8;s2s3;s11;s6;s7;s8;s9;s9;s10;s3;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.355473 0.000000 5.499095 2.357610 0.000000 2.378259 5.349052 3.691284 0.000000 4.439470 3.010984 1.395267 2.416045 0.000000 3.215583 4.390171 2.416957 1.394932 1.394984 0.000000 3.215731 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2.435593 2.809692 1.410659 1.412589 3.836779 0.000000 6.302275 1.267120 1.395584 4.989416 2.546313 3.769075 5.280132 3.080246 6.311407 4.486908 0.000000 7.090450 2.443570 2.461611 6.185063 3.849997 4.845623 6.666876 4.585041 7.362798 5.979671 1.528809 0.000000 2.282960 4.913091 2.652352 2.153009 2.198437 1.095684 3.423428 3.460701 2.724361 3.905175 4.044663 4.817543 0.000000 4.165989 6.372288 5.350850 2.186779 3.926034 3.436924 1.097120 3.452054 2.748927 2.178541 6.361391 7.761093 4.328761 0.000000 6.101404 2.208126 2.749197 3.940381 2.175655 3.446158 3.456637 1.090979 5.460474 2.191791 2.793315 4.311890 4.361145 4.360453 0.000000 2.131572 7.408108 5.627641 2.160215 4.476321 3.259881 2.836083 4.848172 1.112268 4.163620 6.935956 8.016882 3.483812 2.783527 5.918794 0.000000 2.131436 7.422655 5.647555 2.160555 4.489431 3.275650 2.820252 4.851159 1.112066 4.154736 6.955639 8.043413 3.507743 2.752416 5.922185 1.797394 0.000000 5.865215 4.723683 4.661184 3.438770 3.426249 3.905484 2.172858 2.166434 4.712817 1.095792 5.169894 6.695499 5.000946 2.503414 2.515563 4.922277 4.907584 0.000000 4.563111 3.224644 1.022308 3.924319 2.075443 2.519525 4.739380 3.376899 4.926210 4.511024 2.062610 2.528096 2.297837 5.816230 3.751113 5.623713 5.648305 5.485641 0.000000 7.772517 2.762985 3.177284 6.831528 4.493974 5.522756 7.253660 5.112906 8.023916 6.502818 2.156028 1.103874 5.518438 8.335517 4.737402 8.570238 8.784661 7.153325 3.285072 0.000000 7.817375 2.739520 3.202987 6.868796 4.520296 5.561162 7.281464 5.125837 8.069022 6.519560 2.155455 1.103440 5.564084 8.363404 4.736053 8.800826 8.648490 7.162798 3.323149 1.776401 0.000000 6.619720 3.368047 2.574317 6.096330 3.991019 4.697615 6.799146 5.000409 7.101723 6.326998 2.221848 1.104072 4.422363 7.892896 4.949273 7.784605 7.806817 7.163903 2.186229 1.794589 1.795011 0.000000 0.988497 8.060856 5.871883 3.296501 5.129923 3.710081 4.530498 6.005536 2.026113 5.737334 7.267125 7.999255 3.228265 4.761320 7.068961 2.394980 2.413887 6.682987 5.473065 8.672691 8.726144 7.468109 0.000000 1.7864885 0.4904115 0.3866834 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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 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 23 23 23 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4146 LenP2D= 14353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.83D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.758329318817 -553.717628777770 0.040700541047 -553.949649464260 -0.232020686490 -553.962384814388 -0.012735350128 -554.037598032422 -0.075213218033 -554.041843858136 -0.004245825714 -554.042146493314 -0.000302635178 -554.042184815185 -0.000038321871 -554.042188615571 -0.000003800386 -554.042117011531 0.000071604039 -554.042117232339 -0.000000220807 -554.042117217699 0.000000014640 -554.042117304200 -0.000000086501 -554.042117313185 -0.000000008985 -554.042117313598 -0.000000000413 -554.042117313650 -0.000000000052 -554.042117313646 0.000000000005 -554.042117314 17 5.522026579064e+02 -2.615525234470e+03 8.483961730427e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.78785168e-01 -1.50292590e+00 -8.30721586e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.000142201 -0.003447762 0.033819886 0.003872834 0.052343343 0.006761443 0.009752692 -0.005275661 -0.000358347 -0.007594920 -0.005939418 -0.003705212 0.008908110 0.006187373 0.002371431 -0.001998689 -0.007605747 -0.002007401 -0.008525304 0.011508356 0.000236333 -0.001150985 0.027137567 0.003290766 0.001938077 0.002404222 -0.018798529 -0.003345131 0.001613090 0.000576077 -0.004548407 -0.045263855 -0.005864461 0.004351606 -0.004634269 -0.000687571 -0.000634876 -0.006998873 -0.000747919 -0.006872883 0.000826885 -0.000286608 0.010720931 -0.005043767 0.000011548 -0.003347527 0.008875679 -0.008378168 0.005047240 -0.006833906 -0.009947537 0.001095318 0.005886272 0.000763040 0.002881690 -0.004021083 -0.000118242 0.001122927 -0.007638415 0.004302607 0.002541074 0.001929810 0.000496364 0.001574459 -0.006723518 -0.005568527 -0.015646033 -0.009286323 0.003839026 0.052343343 0.011417189 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -554.057414791714 -554.057697936368 -0.000283144654 -554.057696607847 0.000001328521 -554.057698525378 -0.000001917531 -554.057756149860 -0.000057624482 -554.057756365478 -0.000000215618 -554.057756341126 0.000000024351 -554.057756442201 -0.000000101075 -554.057756453174 -0.000000010973 -554.057756453517 -0.000000000343 -554.057756453549 -0.000000000032 -554.057756453545 0.000000000005 -554.057756454 12 5.513580137260e+02 -2.599987999385e+03 8.412509028960e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=53089605. IVT= 80792 IEndB= 80792 NGot= 939524096 MDV= 887896524 LenX= 887896524 LenY= 887875919 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 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 -18.771290 -18.733287 -14.041669 -10.006114 -9.958067 -9.950379 -9.915980 -9.904804 -9.902302 -9.900182 -9.900154 -9.893245 -0.947337 -0.938187 -0.860277 -0.772418 -0.702014 -0.685781 -0.656142 -0.618018 -0.570098 -0.551448 -0.501521 -0.485479 -0.458221 -0.438096 -0.425342 -0.411980 -0.403260 -0.385796 -0.382453 -0.372247 -0.360398 -0.348662 -0.343480 -0.320076 -0.307695 -0.301287 -0.290224 -0.263758 -0.232451 -0.216421 -0.200831 -0.191888 -0.048105 -0.030507 0.001238 0.026998 0.048890 0.090215 0.096059 0.103638 0.112140 0.127492 0.133972 0.144188 0.158005 0.163999 0.167722 0.176406 0.180517 0.197015 0.202148 0.223320 0.227018 0.242924 0.247937 0.258819 0.270508 0.284200 0.290317 0.299191 0.305025 0.320375 0.328334 0.341066 0.346124 0.362848 0.368471 0.379111 0.382296 0.395042 0.406613 0.418395 0.422374 0.425009 0.448105 0.456991 0.483111 0.495490 0.504092 0.519704 0.556274 0.597235 0.615808 0.626109 0.631804 0.660237 0.671427 0.686854 0.710598 0.743107 0.746738 0.778606 0.802108 0.823622 0.851816 0.872324 0.911040 0.917661 0.938227 0.945976 0.981039 1.017874 1.026692 1.049803 1.054101 1.070067 1.096900 1.127978 1.142189 1.178316 1.212844 1.259558 1.326112 1.349192 1.407177 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2.096582 2.393840 2.065436 3.223476 2.345760 2.211509 2.305258 2.595201 2.468958 2.655598 2.669965 2.633674 3.062951 2.851067 2.884859 2.934028 3.030974 2.885463 2.956484 2.882563 2.842638 2.808536 3.011833 2.529982 2.554211 2.750919 2.814649 2.745616 2.602239 2.542748 3.007179 2.797746 2.803206 3.624236 3.211450 4.637520 4.995538 57.409801 57.406349 57.407579 57.407386 57.396233 57.386115 57.391993 57.397821 57.382548 80.072440 105.851681 105.846784 5.513580137260D+02 PT2294S 2017-06-29T04:47:20.000+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 23 O O N C C C C C C C C C H H H H H H H H H H H -0.428372 -0.222039 -0.449351 0.576562 0.508268 -0.624049 -0.424879 -0.366763 -0.520381 -0.235685 0.208941 -0.816106 0.229953 0.238075 0.312909 0.196683 0.189659 0.231768 0.310291 0.237725 0.267670 0.233415 0.345705 0.00000 -9.95038 -9.91598 -9.90480 -9.90230 -9.90018 -9.90015 -9.89325 -0.94734 -0.93819 -0.86028 -0.77242 -0.70201 -0.68578 -0.65614 -0.61802 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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 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 23 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 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|23 H 1S|2S 1.13235 0.85952 0.94320 0.91674 1.10679 0.96963 1.36211 0.38791 0.25497 0.55060 1.13251 0.85921 0.97255 0.86194 1.29331 1.06033 1.02615 0.43101 0.23366 0.38709 1.15917 0.83109 0.82717 0.74006 0.97392 0.98383 1.15590 0.10584 0.19204 0.48603 1.17440 0.81402 0.75914 0.38172 0.89752 0.92053 0.76872 -0.17701 -0.18930 0.21539 1.17440 0.81406 0.76562 0.30418 0.84405 0.91892 0.80484 -0.10827 -0.22987 0.20536 1.17430 0.81400 0.74203 0.59885 0.90248 0.94599 0.79046 0.13526 0.25612 0.25637 1.17435 0.81412 0.74687 0.55606 0.92855 0.90981 0.78468 0.18843 0.04791 0.25877 1.17435 0.81409 0.75075 0.56320 0.96079 0.89763 0.76821 0.11839 0.08703 0.23783 1.17438 0.81420 0.74106 0.66273 0.92613 0.71153 0.95878 0.17285 0.05623 0.20397 1.17442 0.81411 0.75550 0.52635 0.91295 0.94096 0.74956 -0.05894 0.14501 0.24770 1.17458 0.81419 0.79393 0.24263 0.85424 0.88376 0.73095 0.10042 0.02659 0.16185 1.17420 0.81432 0.72651 0.71747 0.91178 0.88475 0.93962 0.20106 0.16768 0.24508 0.50986 0.21151 0.51583 0.25735 0.50542 0.18460 0.51242 0.27858 0.51255 0.27789 0.51599 0.25955 0.49694 0.19702 0.50373 0.23956 0.50382 0.23875 0.51130 0.27583 0.48861 0.15504 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 O O N C C C C C C C C C H H H H H H H H H H H -0.483817 -0.257765 -0.455053 0.434868 0.506700 -0.615861 -0.409564 -0.372257 -0.421855 -0.207617 0.216863 -0.782476 0.278638 0.226815 0.309970 0.209006 0.209563 0.224456 0.306045 0.256705 0.257423 0.212871 0.356343 0.00000 -1.36735402e+00 -1.28117257e+00 -3.22756743e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4755 -3.2564 -0.0820 4.7634 -56.6715 -64.0358 -74.2959 -8.0216 1.1050 -0.5439 8.3296 0.9652 -9.2948 -8.0216 1.1050 -0.5439 -103.5403 10.8696 17.5734 -15.2827 -57.9643 -0.6720 2.2619 2.2056 4.3263 -2.2256 -2314.7977 -712.4096 -101.6726 36.1269 -54.5349 45.0244 2.3553 -77.6385 2.9812 -492.3416 -452.4165 -164.9148 3.1321 -20.8020 6.3181 0 -554.0577565 5.843E-9 6.308E-5 6.1928227,0.7176377,-6.9104604,-5.9638534,0.8215296,-0.4043744 C01 [X(C9H11N1O2)] -1.367354 -1.2811726 -0.0322757 @ 0.000043861 -0.000158189 0.000092052 -0.000017784 -0.000112444 -0.000042621 -0.000038074 0.000043523 -0.000031577 -0.000121357 0.000121855 -0.000021909 -0.000031151 -0.000168715 -0.000011181 0.000163449 0.000003018 0.000016933 -0.000052702 -0.000136834 0.000001224 -0.000047103 0.000094723 -0.000019506 0.000012735 0.000172144 -0.000019272 0.000134779 0.000013400 0.000004830 0.000033966 0.000142344 0.000125434 -0.000060317 -0.000011092 -0.000019041 -0.000018493 0.000008956 0.000004513 0.000001061 0.000020957 -0.000000843 -0.000001812 0.000002977 0.000001878 0.000009947 -0.000030958 0.000010894 -0.000020702 -0.000017450 0.000002397 -0.000024755 -0.000001452 0.000000558 0.000025691 -0.000025416 -0.000001774 0.000008086 0.000008469 0.000000016 0.000019158 0.000005710 -0.000013921 -0.000002209 0.000009372 -0.000013418 -0.000016272 0.000015101 -0.000065665 154.10179999999997 AuxInfo=1/0/N:12,10,7,8,6,9,11,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:23OO1NC3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s3;s4s5;s4;s5;s1s4;s7s8;s2s3;s11;s6;s7;s8;s9;s9;s10;s3;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000096639 EM64L-G09RevD.01 29-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 63 C1[X(C9H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 154.10179999999997 0 1 AuxInfo=1/0/N:12,10,7,8,6,9,11,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:23OO1NC3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s3;s4s5;s4;s5;s1s4;s7s8;s2s3;s11;s6;s7;s8;s9;s9;s10;s3;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26938.inp" -scrdir="/scratch/" chk=000096639-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 000096639 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 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 0 0 2 0 0 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 (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| 0.000176 0.000064 0.050734 0.018145 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.466278e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 653.3213259531 142 332 142 44 44 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 23 23 23 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 0 154.10179999999997 AuxInfo=1/0/N:12,10,7,8,6,9,11,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:23OO1NC3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s3;s4s5;s4;s5;s1s4;s7s8;s2s3;s11;s6;s7;s8;s9;s9;s10;s3;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.075794 0.000000 4.906817 2.350260 0.000000 2.431171 5.400389 3.728546 0.000000 4.142288 2.997945 1.426763 2.456777 0.000000 2.723101 4.393231 2.424920 1.406898 1.421047 0.000000 3.761419 5.356849 4.253802 1.418574 2.828942 2.440485 0.000000 5.047677 2.921321 2.502249 2.849480 1.418640 2.460591 2.462080 0.000000 1.467242 6.845850 4.968969 1.520112 3.854673 2.545948 2.541585 4.369547 0.000000 4.873641 4.287829 3.768229 2.446398 2.435594 2.809692 1.410658 1.412590 3.836778 0.000000 6.302274 1.267120 1.395584 4.989415 2.546313 3.769075 5.280132 3.080246 6.311406 4.486908 0.000000 7.090449 2.443570 2.461611 6.185062 3.849997 4.845623 6.666877 4.585041 7.362797 5.979672 1.528809 0.000000 2.282959 4.913091 2.652351 2.153008 2.198437 1.095684 3.423428 3.460701 2.724360 3.905175 4.044663 4.817543 0.000000 4.165988 6.372288 5.350849 2.186779 3.926034 3.436923 1.097120 3.452055 2.748926 2.178540 6.361390 7.761093 4.328760 0.000000 6.101404 2.208125 2.749196 3.940381 2.175655 3.446158 3.456637 1.090979 5.460474 2.191792 2.793314 4.311890 4.361145 4.360453 0.000000 2.131571 7.408107 5.627640 2.160215 4.476321 3.259881 2.836083 4.848172 1.112268 4.163619 6.935955 8.016882 3.483811 2.783527 5.918793 0.000000 2.131437 7.422655 5.647555 2.160556 4.489431 3.275650 2.820253 4.851159 1.112067 4.154736 6.955639 8.043413 3.507743 2.752417 5.922186 1.797395 0.000000 5.865215 4.723683 4.661184 3.438770 3.426250 3.905484 2.172858 2.166434 4.712817 1.095792 5.169894 6.695499 5.000947 2.503414 2.515564 4.922277 4.907585 0.000000 4.563111 3.224644 1.022308 3.924318 2.075442 2.519525 4.739380 3.376899 4.926209 4.511024 2.062609 2.528095 2.297837 5.816229 3.751112 5.623713 5.648305 5.485641 0.000000 7.772517 2.762985 3.177284 6.831528 4.493974 5.522756 7.253660 5.112905 8.023915 6.502819 2.156028 1.103875 5.518438 8.335516 4.737402 8.570238 8.784661 7.153325 3.285072 0.000000 7.817375 2.739520 3.202987 6.868795 4.520295 5.561161 7.281463 5.125837 8.069021 6.519561 2.155455 1.103439 5.564083 8.363403 4.736052 8.800825 8.648490 7.162798 3.323149 1.776401 0.000000 6.619720 3.368046 2.574317 6.096329 3.991019 4.697616 6.799146 5.000409 7.101723 6.326999 2.221848 1.104071 4.422363 7.892896 4.949272 7.784605 7.806817 7.163903 2.186229 1.794589 1.795010 0.000000 0.988498 8.060856 5.871882 3.296501 5.129923 3.710081 4.530498 6.005537 2.026113 5.737335 7.267124 7.999255 3.228265 4.761320 7.068961 2.394980 2.413887 6.682987 5.473065 8.672691 8.726143 7.468109 0.000000 C9H11NO2 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 0 154.10179999999997 AuxInfo=1/0/N:12,10,7,8,6,9,11,4,5,3,1,2/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,12.1/rA:23OO1NC3C3C3C3C3CC3C3CHHHHHHHHHHH/rB:;;;s3;s4s5;s4;s5;s1s4;s7s8;s2s3;s11;s6;s7;s8;s9;s9;s10;s3;s12;s12;s12;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;; 1.7864882 0.4904115 0.3866835 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22863 LenC2= 4146 LenP2D= 14353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 142 RedAO= T EigKep= 6.83D-04 NBF= 142 NBsUse= 142 1.00D-06 EigRej= -1.00D+00 NBFU= 142 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= 139 139 139 139 139 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 0 1 -553.787161901293 -553.701113497330 0.086048403963 -553.957108108378 -0.255994611048 -553.966179431394 -0.009071323016 -554.048507950799 -0.082328519405 -554.057177420682 -0.008669469883 -554.057626152562 -0.000448731880 -554.057681962600 -0.000055810038 -554.057687409297 -0.000005446697 -554.057751498859 -0.000064089562 -554.057751624406 -0.000000125547 -554.057751686546 -0.000000062140 -554.057751760040 -0.000000073494 -554.057751773073 -0.000000013033 -554.057751774374 -0.000000001301 -554.057751774396 -0.000000000022 -554.057751774396 0.000000000000 -554.057751774 17 5.513580150388e+02 -2.599987964023e+03 8.412508712566e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=53089841. IVT= 81028 IEndB= 81028 NGot= 939524096 MDV= 887896288 LenX= 887896288 LenY= 887875683 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= 10153 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= 23. Will process 24 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 939523720 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=53015687. 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= 10153 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 5.99D-15 1.39D-09 XBig12= 3.34D+02 1.30D+01. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 5.99D-15 1.39D-09 XBig12= 8.52D+01 2.11D+00. 69 vectors produced by pass 2 Test12= 5.99D-15 1.39D-09 XBig12= 3.17D-01 6.37D-02. 69 vectors produced by pass 3 Test12= 5.99D-15 1.39D-09 XBig12= 1.10D-04 1.23D-03. 43 vectors produced by pass 4 Test12= 5.99D-15 1.39D-09 XBig12= 1.23D-08 2.74D-05. 6 vectors produced by pass 5 Test12= 5.99D-15 1.39D-09 XBig12= 2.32D-12 1.85D-07. 2 vectors produced by pass 6 Test12= 5.99D-15 1.39D-09 XBig12= 9.68D-16 4.05D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 327 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 167.834 -5.987 119.632 -0.191 -0.165 54.550 289.985 2.370 238.781 -0.444 -0.266 81.707 (Enter /mnt/data/applications/G09/g09/l716.exe) PT767.500S 2017-06-29T04:51:03.000+02:00 -18.77129 -18.73329 -14.04167 -10.00611 -9.95807 -9.95038 -9.91598 -9.90480 -9.90230 -9.90018 -9.90015 -9.89325 -0.94734 -0.93819 -0.86028 -0.77242 -0.70201 -0.68578 -0.65614 -0.61802 -0.57010 -0.55145 -0.50152 -0.48548 -0.45822 -0.43810 -0.42534 -0.41198 -0.40326 -0.38580 -0.38245 -0.37225 -0.36040 -0.34866 -0.34348 -0.32008 -0.30770 -0.30129 -0.29022 -0.26376 -0.23245 -0.21642 -0.20083 -0.19189 -0.04811 -0.03051 0.00124 0.02700 0.04889 0.09021 0.09606 0.10364 0.11214 0.12749 0.13397 0.14418 0.15800 0.16400 0.16771 0.17640 0.18051 0.19701 0.20215 0.22332 0.22702 0.24292 0.24791 0.25879 0.27051 0.28418 0.29032 0.29918 0.30502 0.32036 0.32834 0.34106 0.34612 0.36283 0.36847 0.37912 0.38229 0.39504 0.40661 0.41836 0.42236 0.42501 0.44811 0.45699 0.48311 0.49550 0.50409 0.51970 0.55627 0.59725 0.61580 0.62611 0.63180 0.66023 0.67142 0.68685 0.71059 0.74310 0.74673 0.77859 0.80211 0.82362 0.85181 0.87232 0.91104 0.91766 0.93823 0.94598 0.98103 1.01787 1.02669 1.04979 1.05409 1.07006 1.09689 1.12797 1.14219 1.17831 1.21284 1.25955 1.32610 1.34918 1.40716 1.48210 1.65619 1.68024 22.30149 22.41147 22.54276 22.56801 22.59332 22.60934 22.66130 22.70939 22.78661 31.49385 41.47276 41.54715 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 O O N C C C C C C C C C H H H H H H H H H H H -0.483803 -0.257765 -0.455019 0.434918 0.506651 -0.615829 -0.409565 -0.372254 -0.421899 -0.207625 0.216858 -0.782470 0.278605 0.226809 0.309966 0.209013 0.209574 0.224463 0.306036 0.256703 0.257425 0.212867 0.356343 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O O N C C C C C C C C C -0.127460 -0.257765 -0.148983 0.434918 0.506651 -0.337225 -0.182756 -0.062288 -0.003312 0.016838 0.216858 -0.055475 0.00000 -1.38315931e+00 -1.26377654e+00 4.27663922e-02 1.67834350e+02 -5.98697627e+00 1.19631774e+02 -1.90633226e-01 -1.64660954e-01 5.45495998e+01 -9.0898 -7.3850 -0.0011 -0.0010 -0.0010 1.9000 41.1434 43.9479 60.2144 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 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 41.0823 43.8645 60.1943 94.4370 124.6516 189.4601 203.0885 248.9614 259.9293 329.6158 353.0487 418.0446 443.4570 519.5687 549.0023 564.0712 601.0157 651.5582 658.7117 705.4859 770.4876 797.0713 880.2198 897.0243 921.0151 966.1494 985.4512 989.2744 993.6696 1007.2753 1017.2293 1039.2151 1094.5296 1137.5790 1181.9184 1197.0742 1202.0805 1233.9345 1267.1262 1311.5410 1384.7979 1387.1385 1391.9711 1425.8481 1448.8858 1468.2124 1471.3403 1479.8765 1522.2816 1603.4228 1619.8654 1629.5754 2927.4906 2970.9694 2993.9123 3094.8039 3098.6014 3118.2995 3142.7726 3147.8570 3196.7834 3534.4561 3591.0927 1.3712 2.3633 4.6578 2.7583 4.6194 2.2716 6.3392 1.3930 2.7118 4.3014 5.1703 5.2493 2.9146 4.0228 3.1181 4.9606 3.1663 5.9699 1.2513 2.1816 5.0676 1.4286 4.2713 1.3073 1.4418 3.4812 4.2104 7.3954 1.3192 1.9051 1.7825 1.6336 1.6552 1.3279 1.0887 1.5116 1.0719 2.0694 2.0245 1.5668 2.1475 1.8365 1.6672 2.5981 1.0458 1.1202 1.0802 2.6861 2.2452 6.3525 5.4370 5.4241 1.0547 1.1055 1.0362 1.1000 1.0985 1.0878 1.0913 1.0951 1.0951 1.0765 1.0666 0.0014 0.0027 0.0099 0.0145 0.0423 0.0480 0.1540 0.0509 0.1079 0.2753 0.3797 0.5405 0.3377 0.6398 0.5537 0.9299 0.6739 1.4932 0.3199 0.6397 1.7725 0.5347 1.9498 0.6198 0.7206 1.9146 2.4090 4.2643 0.7674 1.1389 1.0867 1.0394 1.1683 1.0124 0.8961 1.2763 0.9126 1.8564 1.9151 1.5879 2.4264 2.0820 1.9033 3.1121 1.2935 1.4227 1.3778 3.4659 3.0655 9.6226 8.4055 8.4865 5.3258 5.7492 5.4724 6.2071 6.2143 6.2321 6.3510 6.3931 6.5939 7.9236 8.1040 2.5014 21.7602 0.3385 1.1915 5.1509 54.5971 5.8401 90.9666 34.2496 1.1335 5.6781 2.0156 3.3161 17.3248 7.9155 11.7770 0.8580 0.3077 65.3530 21.8757 2.7872 66.6550 4.4981 9.9574 21.9786 5.1951 5.1273 71.0684 3.9097 12.0912 3.0470 15.3361 5.3268 64.3316 2.3986 29.8173 1.3605 43.6147 3.6914 75.0736 157.7279 9.6324 3.2021 50.8256 15.2028 29.0854 8.6341 180.7875 215.3968 27.3493 186.6384 37.3863 58.3436 48.3013 13.8282 18.6239 10.6099 10.6304 10.7244 19.3489 6.1943 12.4191 5.9219 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 -0.10 0.00 0.00 -0.04 0.00 0.00 0.08 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.07 0.00 0.00 -0.05 0.00 0.00 0.00 0.05 -0.08 0.09 -0.05 0.08 0.09 0.00 0.00 -0.05 0.00 0.00 0.12 0.38 0.30 -0.32 -0.36 -0.29 -0.35 -0.01 -0.01 0.48 0.00 0.00 -0.05 0.01 0.00 0.21 0.00 0.00 0.11 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 -0.07 0.00 0.00 -0.01 0.00 0.00 0.04 0.00 0.00 -0.16 0.00 0.00 0.04 0.00 0.00 0.02 0.00 0.00 -0.10 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 0.09 -0.17 0.21 -0.33 0.17 -0.20 -0.34 0.00 0.00 0.08 0.00 0.00 -0.07 0.30 0.17 -0.32 -0.28 -0.17 -0.34 -0.01 -0.01 0.23 0.00 0.00 0.05 -0.01 0.00 -0.03 0.00 0.00 0.37 0.00 0.00 -0.14 0.00 0.00 0.03 0.00 0.00 -0.09 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 -0.16 0.00 0.00 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