Gaussian 09 GINC-KIMIK2065 CBGUSER 000093391 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.1058 0 1 AuxInfo=1/0/N:12,11,4,3,6,5,8,7,10,9,2,1/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s2s8;s1;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13343.inp" -scrdir="/scratch/" chk=000093391.chk nprocshared=4 mem=3GB #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 000093391 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 9 11 10 31 4 5 13 14 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 25 26 27 28 12 29 30 32 33 34 1.4203 1.4215 1.4209 0.9725 1.5304 1.5308 1.0968 1.0966 1.5313 1.0971 1.0972 1.5316 1.0968 1.0966 1.5279 1.0972 1.097 1.5238 1.0973 1.0972 1.523 1.0971 1.0971 1.0965 1.0965 1.0946 1.0943 1.5138 1.0958 1.0957 1.0936 1.095 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|estimate D2E/DX2|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 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 9 10 4 4 4 5 5 13 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 1 1 1 7 7 25 2 2 2 8 8 27 1 1 1 12 12 29 11 11 11 32 32 33 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 31 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 12 29 30 29 30 30 32 33 34 33 34 34 111.5718 107.5779 111.2131 109.3976 109.5863 109.6382 109.7269 107.1904 113.4149 109.0587 109.4116 109.0614 108.9218 106.7574 111.269 109.5751 109.6924 109.4302 109.5766 107.2078 113.4305 109.0692 108.9128 109.0651 109.4 106.7466 112.2223 110.0923 110.1575 109.2599 109.0919 105.8076 111.5182 110.1536 110.0716 109.3824 109.6606 105.897 109.9608 109.3949 109.4288 109.7233 109.739 108.571 108.8633 108.6728 108.0926 111.5798 111.0535 108.4884 109.0049 109.7784 109.779 109.6577 109.6543 108.9553 110.9541 110.6226 110.6223 108.8218 108.826 106.8792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 11 11 11 9 9 9 31 31 31 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 1 1 1 29 29 29 30 30 30 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 11 11 11 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 7 25 26 12 29 30 8 27 28 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 32 33 34 32 33 34 32 33 34 -179.9991 -59.4342 59.3953 -179.9974 -59.8682 59.8772 -61.0635 60.6541 178.2062 178.7313 -59.5241 56.9098 57.4749 179.2195 -64.3466 -59.7745 61.9702 178.404 -178.8275 -57.6769 59.7591 -57.712 63.4386 -179.1254 59.7603 -179.0891 -61.6531 176.9525 55.185 -60.9639 55.2095 -66.558 177.293 -60.9531 177.2794 61.1304 178.6423 -59.4296 56.8828 57.4069 179.335 -64.3526 -59.8768 62.0514 178.3638 178.3578 56.7094 -59.6974 -59.8724 178.4792 62.0724 56.5457 -65.1028 178.4905 179.5268 59.1603 -60.0548 57.1253 -63.2412 177.5437 -58.1071 -178.4737 62.3112 -179.3528 60.7152 -60.4601 -57.2586 -177.1905 61.6342 58.4653 -61.4667 177.358 -179.9969 -59.1171 59.1181 59.7995 -179.3207 -61.0854 -59.7947 61.0851 179.3204 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 186 204 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33214 LenC2= 5608 LenP2D= 18135. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.39D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00337 0.00350 0.00358 0.00364 0.00389 0.00448 0.00457 0.00583 0.01127 0.01408 0.01423 0.03467 0.03468 0.03485 0.03495 0.03576 0.03593 0.04806 0.04811 0.04813 0.04839 0.04862 0.04885 0.05213 0.05342 0.05427 0.05519 0.05746 0.05794 0.05856 0.05907 0.08346 0.08370 0.08386 0.08428 0.08435 0.08444 0.11170 0.11231 0.11968 0.12193 0.12234 0.12249 0.12271 0.12280 0.12286 0.13633 0.13643 0.14029 0.15908 0.16000 0.16078 0.16513 0.21068 0.21794 0.21904 0.21907 0.21940 0.21952 0.21965 0.22683 0.23482 0.23744 0.29258 0.29324 0.29367 0.29403 0.29835 0.30031 0.30359 0.30919 0.33208 0.33767 0.33988 0.33998 0.34000 0.34003 0.34011 0.34013 0.34021 0.34043 0.34049 0.34062 0.34074 0.34110 0.34140 0.34154 0.34235 0.34271 0.34379 0.34506 0.35060 0.36844 0.42353 0.43549 0.52746 RFO step: Lambda=-5.00669477D-07. 1 2 3 0.00098001 0.00000233 0.00000000 0.00000234 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 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 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 2.77284 2.77584 2.78460 1.87251 2.91960 2.91986 2.09744 2.09768 2.92042 2.09805 2.09746 2.92046 2.09826 2.09844 2.92198 2.09838 2.09738 2.89439 2.09233 2.09225 2.90837 2.09295 2.10033 2.10713 2.10705 2.10249 2.08527 2.88841 2.10536 2.10540 2.08901 2.08557 2.08556 1.96379 1.89468 1.97612 1.90789 1.90842 1.90667 1.90675 1.85401 1.97512 1.90781 1.90839 1.90740 1.90685 1.85438 1.96963 1.90502 1.90526 1.91268 1.91270 1.85500 1.97422 1.90556 1.90643 1.91261 1.90734 1.85378 1.96440 1.92103 1.92088 1.89545 1.89555 1.86350 1.96555 1.91995 1.90656 1.89701 1.90903 1.86289 1.88283 1.91984 1.91978 1.93088 1.93095 1.87991 1.96980 1.93300 1.81662 1.92246 1.93043 1.88754 1.87856 1.91622 1.91626 1.93708 1.93712 1.87887 1.93033 1.92645 1.92636 1.89555 1.89553 1.88863 3.13961 -1.03599 1.03197 -3.14092 -1.03054 1.03182 -1.04288 1.12172 -3.13676 3.14129 -1.01180 1.01149 1.01139 3.14148 -1.11842 -1.01151 1.11858 -3.14132 3.14058 -1.01147 1.00926 -1.01202 1.11911 3.13984 1.00927 3.14040 -1.12205 -3.14055 1.00809 -1.01213 1.01231 -1.12223 3.14073 -1.00988 3.13876 1.11853 3.14137 -1.02485 1.02440 1.01455 3.13152 -1.10242 -1.01468 1.10228 -3.13166 -3.14029 1.02393 -1.01546 -1.00969 -3.12866 1.11514 1.01499 -1.10398 3.13981 3.13970 1.03903 -1.04285 1.00821 -1.09246 3.10884 -1.01213 -3.11279 1.08850 -3.10801 1.00479 -1.08087 -0.97604 3.13676 1.05110 1.05175 -1.11864 3.07889 3.14139 -1.04365 1.04332 1.04415 -3.14089 -1.05392 -1.04449 1.05366 3.14063 0.00004 0.00006 0.00007 -0.00010 0.00005 0.00005 -0.00003 -0.00004 -0.00001 0.00001 0.00001 0.00007 -0.00002 -0.00005 0.00000 0.00000 0.00001 0.00003 0.00004 0.00004 -0.00001 0.00002 0.00005 -0.00004 -0.00004 -0.00003 0.00003 0.00003 -0.00005 -0.00005 -0.00003 0.00005 0.00005 0.00007 0.00014 -0.00004 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00002 0.00005 0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00007 -0.00002 0.00000 -0.00004 -0.00006 0.00006 0.00000 -0.00002 0.00007 -0.00001 -0.00003 0.00000 0.00005 -0.00001 0.00000 -0.00005 -0.00005 0.00006 0.00002 0.00005 0.00005 -0.00002 -0.00002 -0.00007 0.00000 -0.00003 0.00003 0.00000 -0.00003 0.00003 0.00008 0.00005 0.00008 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00004 0.00000 0.00002 -0.00002 0.00002 0.00004 -0.00005 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00002 0.00040 0.00041 0.00027 -0.00002 -0.00006 -0.00008 -0.00003 -0.00003 -0.00001 -0.00005 -0.00004 -0.00006 -0.00003 -0.00003 0.00007 -0.00005 -0.00006 -0.00009 -0.00005 -0.00005 -0.00010 -0.00008 -0.00007 -0.00012 -0.00012 -0.00010 -0.00009 -0.00010 -0.00012 -0.00012 -0.00004 -0.00005 -0.00005 -0.00029 -0.00021 0.00003 -0.00003 0.00002 -0.00002 0.00004 -0.00005 0.00007 -0.00001 0.00001 -0.00002 -0.00005 -0.00002 -0.00001 0.00000 0.00006 -0.00003 0.00002 -0.00004 0.00012 0.00001 -0.00005 -0.00006 -0.00003 0.00001 0.00013 0.00000 0.00000 -0.00003 -0.00009 -0.00001 0.00006 -0.00009 -0.00005 0.00010 -0.00001 -0.00002 -0.00008 -0.00014 -0.00014 0.00009 0.00007 0.00019 -0.00003 -0.00012 -0.00012 0.00019 0.00003 0.00003 -0.00010 -0.00016 -0.00016 0.00011 0.00011 0.00020 0.00013 -0.00004 -0.00004 -0.00004 -0.00003 0.00001 -0.00006 -0.00008 -0.00002 -0.00002 -0.00005 0.00000 0.00102 0.00115 0.00107 0.00006 0.00008 0.00007 0.00008 0.00011 0.00009 0.00015 0.00017 0.00015 -0.00010 -0.00014 -0.00016 -0.00013 -0.00017 -0.00019 -0.00017 -0.00022 -0.00023 0.00079 0.00079 0.00079 0.00077 0.00076 0.00077 0.00082 0.00082 0.00082 -0.00001 0.00003 0.00002 0.00002 0.00006 0.00005 0.00007 0.00012 0.00010 0.00053 0.00043 0.00053 0.00059 0.00048 0.00058 0.00055 0.00044 0.00054 0.00021 0.00037 0.00003 0.00015 0.00031 -0.00003 0.00022 0.00038 0.00004 -0.00031 -0.00028 -0.00046 -0.00032 -0.00028 -0.00046 -0.00029 -0.00025 -0.00043 0.00000 0.00002 -0.00001 0.00020 0.00022 0.00018 -0.00019 -0.00017 -0.00020 0.00008 0.00013 0.00010 -0.00018 0.00014 0.00016 -0.00006 -0.00012 -0.00006 0.00003 0.00003 0.00022 -0.00006 -0.00012 -0.00006 0.00002 0.00004 0.00010 0.00012 0.00015 -0.00006 0.00009 0.00016 -0.00011 -0.00009 -0.00008 0.00012 0.00010 -0.00015 -0.00015 -0.00007 0.00016 0.00015 0.00021 0.00082 -0.00031 0.00017 -0.00009 -0.00001 -0.00004 0.00032 0.00000 -0.00012 0.00002 -0.00002 0.00002 0.00011 -0.00023 0.00003 -0.00002 0.00007 -0.00010 0.00028 -0.00008 0.00009 0.00007 -0.00013 -0.00011 0.00018 0.00010 -0.00010 -0.00003 0.00025 0.00025 -0.00050 0.00020 0.00017 -0.00001 -0.00034 0.00013 -0.00017 0.00014 -0.00010 0.00003 -0.00024 -0.00036 0.00052 -0.00008 -0.00046 0.00090 -0.00034 0.00006 -0.00001 0.00008 -0.00002 0.00002 -0.00032 -0.00035 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0.00085 0.00061 0.00068 0.00089 0.00048 0.00081 0.00022 0.00030 0.00063 0.00004 0.00069 0.00103 0.00043 -0.00118 -0.00023 -0.00021 -0.00108 -0.00012 -0.00011 -0.00137 -0.00042 -0.00040 0.00004 0.00026 -0.00019 0.00040 0.00062 0.00017 -0.00029 -0.00006 -0.00052 2.77332 2.77638 2.78497 1.87231 2.91968 2.91994 2.09735 2.09754 2.92034 2.09803 2.09746 2.92062 2.09817 2.09829 2.92199 2.09835 2.09737 2.89441 2.09240 2.09235 2.90821 2.09297 2.10042 2.10690 2.10683 2.10231 2.08529 2.88840 2.10509 2.10513 2.08891 2.08568 2.08567 1.96371 1.89528 1.97585 1.90804 1.90834 1.90665 1.90674 1.85428 1.97518 1.90769 1.90842 1.90737 1.90682 1.85447 1.96939 1.90505 1.90529 1.91273 1.91262 1.85525 1.97426 1.90566 1.90645 1.91242 1.90721 1.85397 1.96463 1.92094 1.92084 1.89567 1.89570 1.86300 1.96581 1.92003 1.90651 1.89676 1.90915 1.86271 1.88290 1.91960 1.91967 1.93073 1.93066 1.88062 1.96969 1.93242 1.81740 1.92231 1.93052 1.88756 1.87854 1.91603 1.91611 1.93687 1.93688 1.87965 1.93061 1.92669 1.92662 1.89547 1.89544 1.88801 3.13952 -1.03636 1.03226 -3.14109 -1.03107 1.03203 -1.03636 1.12752 -3.13078 3.14117 -1.01201 1.01134 1.01138 3.14139 -1.11845 -1.01188 1.11813 3.14147 3.14019 -1.01195 1.00911 -1.01243 1.11862 3.13968 1.00917 3.14021 -1.12191 -3.14070 1.00809 -1.01243 1.01230 -1.12210 3.14057 -1.00997 3.13882 1.11831 3.14065 -1.02520 1.02335 1.01393 3.13126 -1.10337 -1.01558 1.10175 -3.13288 -3.13974 1.02455 -1.01463 -1.00913 -3.12802 1.11599 1.01559 -1.10330 3.14071 3.14018 1.03985 -1.04264 1.00850 -1.09183 3.10888 -1.01144 -3.11177 1.08893 -3.10919 1.00456 -1.08108 -0.97712 3.13664 1.05099 1.05037 -1.11906 3.07849 3.14142 -1.04339 1.04313 1.04454 -3.14027 -1.05375 -1.04478 1.05359 3.14011 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000143 0.000031 0.007294 0.000979 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.137245e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 9 11 10 31 4 5 13 14 6 15 16 7 17 18 8 19 20 9 21 22 10 23 24 25 26 27 28 12 29 30 32 33 34 1.4673 1.4689 1.4735 0.9909 1.545 1.5451 1.1099 1.11 1.5454 1.1102 1.1099 1.5454 1.1104 1.1104 1.5462 1.1104 1.1099 1.5316 1.1072 1.1072 1.539 1.1075 1.1114 1.115 1.115 1.1126 1.1035 1.5285 1.1141 1.1141 1.1055 1.1036 1.1036 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = -0.0001|-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 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 9 10 4 4 4 5 5 13 3 3 3 6 6 15 3 3 3 7 7 17 4 4 4 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 1 1 1 7 7 25 2 2 2 8 8 27 1 1 1 12 12 29 11 11 11 32 32 33 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 11 31 5 13 14 13 14 14 6 15 16 15 16 16 7 17 18 17 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 7 25 26 25 26 26 8 27 28 27 28 28 12 29 30 29 30 30 32 33 34 33 34 34 112.5168 108.5569 113.2234 109.3143 109.3441 109.2442 109.2486 106.2269 113.1658 109.3096 109.3429 109.2861 109.2543 106.2481 112.8515 109.1496 109.1631 109.5888 109.5898 106.2837 113.1145 109.1806 109.2306 109.5847 109.2828 106.2138 112.5517 110.0672 110.0581 108.6013 108.607 106.7708 112.6178 110.0051 109.2378 108.6905 109.3794 106.736 107.8783 109.9986 109.995 110.6311 110.6351 107.7111 112.861 110.7525 104.0845 110.149 110.6055 108.1483 107.6334 109.7913 109.7934 110.9867 110.9887 107.6512 110.5998 110.3773 110.3726 108.6073 108.6059 108.2107 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 11 11 11 9 9 9 31 31 31 5 5 5 13 13 13 14 14 14 4 4 4 13 13 13 14 14 14 3 3 3 15 15 15 16 16 16 3 3 3 17 17 17 18 18 18 4 4 4 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 1 1 1 29 29 29 30 30 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 9 9 9 11 11 11 10 10 10 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 7 25 26 12 29 30 8 27 28 6 15 16 6 15 16 6 15 16 7 17 18 7 17 18 7 17 18 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 1 25 26 1 25 26 1 25 26 2 27 28 2 27 28 2 27 28 32 33 34 32 33 34 32 33 179.8864 -59.3576 59.1277 -179.9615 -59.0454 59.1187 -59.7528 64.2699 -179.7231 179.9827 -57.9718 57.954 57.9483 179.9937 -64.0805 -57.9555 64.0899 180.0158 179.9421 -57.953 57.8262 -57.9843 64.1206 179.8998 57.827 179.9319 -64.2888 -179.9404 57.7593 -57.991 58.001 -64.2992 179.9504 -57.8621 179.8376 64.0873 179.9873 -58.7197 58.6936 58.1297 179.4226 -63.164 -58.137 63.1559 -179.4307 -179.9254 58.6666 -58.1817 -57.8511 -179.259 63.8927 58.1544 -63.2535 179.8981 179.8915 59.5322 -59.7511 57.7661 -62.5932 178.1234 -57.9906 -178.35 62.3667 -178.0759 57.5701 -61.9293 -55.9229 179.7231 60.2237 60.2606 -64.0933 176.4072 179.9882 -59.7968 59.7778 59.8252 -179.9598 -60.3851 -59.845 60.37 -DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,11,4,3,6,5,8,7,10,9,2,1/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s2s8;s1;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.192059 0.000000 4.939690 6.281448 0.000000 6.263135 4.952258 1.530410 0.000000 3.778261 7.478231 1.530842 2.526077 0.000000 7.497990 3.757195 2.559235 1.531320 3.908013 0.000000 2.411858 8.790053 2.527886 3.887780 1.531579 5.086520 0.000000 8.806928 2.395418 3.926280 2.557338 5.083041 1.527867 6.412133 0.000000 1.420306 10.014169 3.891196 5.062001 2.536373 6.406505 1.523842 7.619186 0.000000 10.020062 1.420918 5.081111 3.902178 6.395051 2.522122 7.608614 1.523040 8.913884 0.000000 1.421489 12.362954 6.192134 7.410888 4.885741 8.732910 3.694973 9.968220 2.350000 11.248156 0.000000 2.390351 13.582293 7.324195 8.651004 6.152977 9.882531 4.798022 11.196953 3.675799 12.404044 1.513816 0.000000 5.048152 6.469844 1.096752 2.158689 2.162143 2.783447 2.748835 4.225398 4.164578 5.197503 6.352080 7.374969 0.000000 5.074338 6.463942 1.096560 2.160959 2.163133 2.804109 2.766452 4.209115 4.191082 5.209164 6.382001 7.403561 1.765275 0.000000 6.454420 5.062923 2.154629 1.097140 2.752648 2.155462 4.178342 2.759980 5.191864 4.186164 7.513503 8.809702 3.060482 2.495295 0.000000 6.421703 5.088518 2.159172 1.097160 2.737223 2.153681 4.158180 2.802289 5.154133 4.195224 7.471644 8.772710 2.513676 3.065123 1.761136 0.000000 4.069594 7.548455 2.161348 2.745790 1.096765 4.175609 2.160142 5.193006 2.757231 6.557643 5.012750 6.354497 2.513778 3.067923 3.074381 2.498976 0.000000 4.079859 7.562031 2.162739 2.764149 1.096623 4.202008 2.161908 5.198108 2.778824 6.582244 5.031249 6.365653 3.068228 2.504917 2.535808 3.072557 1.765532 0.000000 7.576506 4.056339 2.761230 2.155577 4.191299 1.097160 5.195227 2.152497 6.588064 2.754167 8.863295 9.931153 3.063950 2.556617 2.519704 3.056959 4.704636 4.399726 0.000000 7.588703 4.038222 2.803531 2.153442 4.203813 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1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13229 0.85945 0.93928 0.89818 0.95631 1.13614 1.36094 0.12129 0.37357 0.46615 1.13228 0.85956 0.94396 0.88838 1.15768 1.17273 1.13840 0.40531 0.37737 0.34302 1.17426 0.81420 0.72549 0.60334 0.86611 0.88416 0.92379 0.04496 0.13622 0.21904 1.17427 0.81419 0.72508 0.60325 0.86693 0.88409 0.92192 0.04267 0.14313 0.21095 1.17426 0.81423 0.72454 0.60368 0.86624 0.88548 0.92333 0.06058 0.14038 0.19872 1.17425 0.81422 0.72403 0.60509 0.86659 0.88717 0.92328 0.04402 0.14554 0.19954 1.17424 0.81418 0.72588 0.60315 0.86107 0.88733 0.93445 0.05714 0.13450 0.21633 1.17426 0.81418 0.72832 0.59545 0.87225 0.88584 0.92319 0.06785 0.15183 0.20525 1.17435 0.81414 0.74667 0.58197 0.79187 0.86483 0.95970 0.01630 0.12400 0.21295 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0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,11,4,3,6,5,8,7,10,9,2,1/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s2s8;s1;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.411209 0.000000 4.999284 6.429027 0.000000 6.355907 5.089719 1.544987 0.000000 3.821402 7.669671 1.545121 2.580118 0.000000 7.578608 3.883055 2.579511 1.545419 3.962274 0.000000 2.424637 8.990491 2.574964 3.959207 1.545442 5.154465 0.000000 8.916339 2.510401 3.962170 2.579801 5.159919 1.546247 6.501757 0.000000 1.467321 10.228820 3.940189 5.139397 2.559287 6.483873 1.531645 7.719195 0.000000 10.145559 1.473548 5.146598 3.951101 6.493785 2.567090 7.721540 1.539045 9.036028 0.000000 1.468911 12.663174 6.315634 7.575762 4.997122 8.885758 3.764615 10.154843 2.441627 11.448015 0.000000 2.419547 13.826793 7.406134 8.775418 6.232868 9.982698 4.836419 11.334687 3.758632 12.547865 1.528481 0.000000 5.111914 6.599366 1.109917 2.180194 2.179404 2.808370 2.801713 4.250416 4.227671 5.264476 6.478374 7.452592 0.000000 5.109855 6.612491 1.110047 2.180677 2.179557 2.808947 2.800593 4.251629 4.227110 5.264934 6.477489 7.450819 1.775584 0.000000 6.546559 5.223524 2.180373 1.110240 2.809513 2.180447 4.249116 2.808409 5.259649 4.240660 7.675193 8.939590 3.095939 2.536396 0.000000 6.548359 5.206890 2.180574 1.109930 2.809775 2.179804 4.250075 2.806695 5.260371 4.240058 7.676161 8.941233 2.536157 3.096356 1.775995 0.000000 4.133639 7.746595 2.178498 2.806926 1.110351 4.248317 2.184467 5.275568 2.794320 6.672055 5.148506 6.464579 2.532832 3.094188 3.131887 2.579116 0.000000 4.132595 7.756658 2.178745 2.806182 1.110448 4.248107 2.184552 5.275399 2.794432 6.671608 5.148543 6.464041 3.094243 2.534363 2.577846 3.130492 1.776913 0.000000 7.649032 4.182215 2.805092 2.179209 4.247434 1.110415 5.267789 2.185168 6.659415 2.798729 8.998727 10.012916 3.128385 2.576749 2.535604 3.094694 4.780707 4.438907 0.000000 7.652811 4.159084 2.807490 2.179467 4.249110 1.109888 5.270799 2.180870 6.661765 2.796168 9.001512 10.016704 2.579012 3.132084 3.095252 2.534002 4.439306 4.781911 1.775703 0.000000 2.634697 9.136616 2.819360 4.260772 2.188278 5.288133 1.107212 6.695840 2.157254 7.815810 4.017595 4.892499 3.141543 2.589172 4.453311 4.795790 3.103330 2.544153 5.165919 5.466402 0.000000 2.636614 9.127845 2.818998 4.261065 2.188131 5.288093 1.107172 6.695755 2.157298 7.815971 4.017799 4.893483 2.590060 3.139236 4.795263 4.455203 2.543985 3.103308 5.462300 5.169070 1.777409 0.000000 9.069915 2.726034 4.264401 2.824013 5.294674 2.188439 6.697914 1.107544 7.816490 2.165129 10.246049 11.478877 4.455536 4.798043 3.147683 2.595943 5.175051 5.471524 3.103669 2.539877 7.062297 6.834891 0.000000 9.053840 2.771732 4.250985 2.809764 5.279312 2.181444 6.682871 1.111446 7.800621 2.176965 10.229992 11.462817 4.785952 4.444259 2.580432 3.132798 5.457054 5.158277 2.539523 3.096961 6.820004 7.048543 1.780706 0.000000 2.124962 10.329218 4.258329 5.290189 2.819950 6.694929 2.189245 7.831481 1.115047 9.198397 2.702531 4.095328 4.791182 4.445200 5.173194 5.473722 3.151485 2.595395 6.812896 7.045172 2.523886 3.093128 7.973306 7.753608 0.000000 2.124884 10.323450 4.259404 5.292483 2.821734 6.696558 2.189262 7.833500 1.115003 9.200339 2.700643 4.093736 4.445244 4.791620 5.476481 5.176390 2.597319 3.154384 7.044527 6.815339 3.093063 2.522466 7.772283 7.960301 1.800838 0.000000 10.206932 2.137993 5.271620 4.248738 6.681075 2.804335 7.806240 2.187733 9.172209 1.112588 11.545135 12.580420 5.448214 5.152878 4.444935 4.784170 7.032378 6.805411 2.576147 3.124389 7.742035 7.942123 3.093373 2.546063 9.294963 9.465998 0.000000 10.252468 2.044603 5.314088 4.276596 6.716352 2.842077 7.850331 2.186709 9.210881 1.103478 11.586634 12.627664 5.198299 5.500825 4.806917 4.457375 6.831140 7.063696 3.178808 2.619450 7.993346 7.788320 2.510017 3.098436 9.500535 9.328002 1.794527 0.000000 2.123012 12.768396 6.543434 7.706538 5.159248 9.068571 4.094407 10.269730 2.696892 11.605982 1.114110 2.190270 6.645597 6.881523 7.851263 7.645526 5.068029 5.374712 9.312784 9.141757 4.603573 4.241623 10.240493 10.379907 3.061664 2.474217 11.807031 11.707526 0.000000 2.123053 12.775507 6.544917 7.707106 5.160023 9.069769 4.096067 10.270527 2.697511 11.606961 1.114128 2.190310 6.883771 6.647579 7.645058 7.851594 5.374251 5.068825 9.141545 9.316620 4.244480 4.605223 10.395904 10.224675 2.476963 3.059671 11.673127 11.847858 1.798688 0.000000 11.514998 0.990890 6.590684 5.191473 7.744194 4.133129 9.112843 2.692271 10.290211 2.020536 12.725791 13.930208 6.917771 6.723822 5.111901 5.364540 7.860173 7.688571 4.344963 4.637001 9.222902 9.366251 3.001251 2.535046 10.283261 10.415953 2.425344 2.876073 12.856339 12.751580 0.000000 3.392420 14.784591 8.388227 9.708484 7.139452 10.967659 5.813567 12.281871 4.601890 13.534728 2.178824 1.105457 8.467282 8.466151 9.824491 9.825648 7.298496 7.298508 11.024485 11.027680 5.912473 5.912721 12.390446 12.374419 4.808236 4.806029 13.589668 13.634486 2.537052 2.537220 14.863428 0.000000 2.670541 13.852831 7.446798 8.859969 6.382726 9.992886 4.937613 11.382913 4.049710 12.539771 2.174631 1.103636 7.542281 7.326354 8.981423 9.158586 6.791551 6.552455 9.900429 10.063889 4.742440 5.068019 11.631656 11.477910 4.275605 4.635812 12.474570 12.652451 3.106292 2.536300 13.932043 1.794051 0.000000 2.670313 13.846062 7.445255 8.859241 6.381881 9.991553 4.936010 11.381954 4.049117 12.538614 2.174568 1.103633 7.326583 7.537777 9.156336 8.983371 6.553137 6.790264 10.057575 9.902929 5.064275 4.741794 11.493551 11.615362 4.636684 4.274184 12.598965 12.521654 2.536285 3.106281 14.027183 1.794033 1.788102 0.000000 7.1298989 0.1456919 0.1441294 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= 153 153 153 153 153 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33214 LenC2= 5558 LenP2D= 17947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.48D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 153 153 153 153 153 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -543.610833602671 -543.716397277840 -0.105563675168 -543.939658378997 -0.223261101158 -543.945211815296 -0.005553436299 -543.948904360260 -0.003692544964 -543.948934465244 -0.000030104984 -543.948938636930 -0.000004171686 -543.949252839806 -0.000314202876 -543.949252928244 -0.000000088438 -543.949252936435 -0.000000008191 -543.949252948713 -0.000000012278 -543.949252949002 -0.000000000289 -543.949252949036 -0.000000000035 -543.949252949 13 5.419374130379e+02 -2.630496818161e+03 8.632415581185e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884469. IVT= 101274 IEndB= 101274 NGot= 402653184 MDV= 311014696 LenX= 311014696 LenY= 310987359 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.27058355e-01 5.50553240e-01 -5.21262489e-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 25 26 27 28 29 30 31 32 33 34 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000467962 -0.028778410 -0.001021680 0.032903935 0.007058634 0.015552940 0.002604659 0.008525280 0.000932076 0.003026258 -0.004356940 -0.000621700 -0.003964196 -0.008853435 0.000244406 -0.003800118 0.003792805 -0.001699455 -0.004209167 0.000766388 -0.000067263 -0.008312357 -0.008119362 0.003389106 0.017395946 -0.000238602 -0.000562485 -0.013937556 -0.000295090 -0.001588170 -0.017224982 0.000645968 0.000237068 -0.000976968 -0.005918566 -0.000171056 -0.000722301 -0.005420050 0.005671746 -0.000391975 -0.005181874 -0.005947888 0.000044369 0.005714382 -0.006079309 -0.000480152 0.005331299 0.005914078 0.000918920 0.005377184 0.006058722 0.000792757 0.005559946 -0.005924578 -0.000525280 -0.006207027 -0.005827581 0.000434429 -0.005218100 0.006178031 -0.000834405 -0.002817243 -0.006206416 -0.000365639 -0.003127794 0.006074855 0.001829947 0.002893853 0.006135078 -0.000010742 0.003934140 -0.008478817 0.001580905 0.009867567 -0.008456594 0.001805975 0.009192271 0.009107181 -0.006111303 -0.010911885 -0.007225806 0.002268427 -0.001471101 0.005488686 -0.000373883 0.009539318 0.008624436 -0.000547268 0.010157532 -0.007939999 0.003448789 0.009945585 -0.011794005 -0.006174977 0.003666653 0.000210456 -0.000346623 -0.002333511 -0.005854242 -0.000213387 -0.002719814 0.005648177 0.032903935 0.007341253 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -543.959421831791 -543.959497263992 -0.000075432201 -543.959490371648 0.000006892344 -543.959501263198 -0.000010891549 -543.959811593036 -0.000310329839 -543.959811667285 -0.000000074248 -543.959811682403 -0.000000015119 -543.959811700555 -0.000000018152 -543.959811701767 -0.000000001212 -543.959811701781 -0.000000000015 -543.959811701787 -0.000000000005 -543.959811702 11 5.410858698228e+02 -2.607777433775e+03 8.524717248221e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=93884469. IVT= 101274 IEndB= 101274 NGot= 402653184 MDV= 311014696 LenX= 311014696 LenY= 310987359 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.751830 -18.750382 -9.937108 -9.936710 -9.933888 -9.894101 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5.410858698228D+02 PT645S 2017-06-30T12:03:51.000+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 24 25 26 27 28 29 30 31 32 33 34 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.243606 -0.418681 -0.391567 -0.386480 -0.391440 -0.383741 -0.408283 -0.418412 -0.286771 -0.347388 -0.206394 -0.690265 0.202375 0.203553 0.196456 0.201591 0.196658 0.198112 0.196312 0.200767 0.214260 0.213985 0.225172 0.190608 0.184682 0.185049 0.187478 0.219413 0.182649 0.182410 0.332019 0.203122 0.228084 0.228273 0.00000 -9.89410 -9.89307 -9.89146 -9.89073 -9.88927 -9.88665 -9.88143 -0.91983 -0.91680 -0.73331 -0.71256 -0.68521 -0.66013 -0.61862 -0.57274 -0.54096 -0.53233 -0.51675 -0.51447 -0.44469 -0.43292 -0.42973 -0.42088 -0.40567 -0.38787 -0.38585 -0.36615 -0.36386 -0.35504 -0.33626 -0.33027 -0.32669 -0.31827 -0.30751 -0.29879 -0.29448 -0.28373 -0.28212 -0.27986 -0.27578 -0.26068 -0.25527 -0.21062 -0.19518 0.04368 0.06303 0.08210 0.08366 0.08898 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40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75183 -18.75038 -9.93711 -9.93671 -9.93389 -9.89410 -9.89307 -9.89146 -9.89073 -9.88927 -9.88665 -9.88143 -0.91983 -0.91680 -0.73331 -0.71256 -0.68521 -0.66013 -0.61862 -0.57274 -0.54096 -0.53233 -0.51675 -0.51447 -0.44469 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0.09329 -0.03815 -0.07300 -0.03617 0.02129 -0.04078 -0.10948 0.05657 -0.02913 0.01894 -0.00006 -0.00060 0.00150 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 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 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 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|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13241 0.85936 0.94514 0.91870 0.93640 1.11166 1.35796 0.15107 0.38248 0.47606 1.13238 0.85947 0.94880 0.90553 1.11033 1.16254 1.15697 0.40287 0.38320 0.37622 1.17431 0.81422 0.72389 0.61851 0.85718 0.87790 0.91685 0.04491 0.13921 0.20982 1.17431 0.81422 0.72378 0.61849 0.85780 0.87750 0.91594 0.04492 0.14136 0.20541 1.17430 0.81425 0.72289 0.61937 0.85763 0.87920 0.91585 0.06151 0.14424 0.18833 1.17430 0.81425 0.72301 0.62078 0.85512 0.88005 0.91774 0.04539 0.14426 0.19356 1.17428 0.81421 0.72527 0.61367 0.85313 0.88179 0.93099 0.05372 0.13105 0.21750 1.17431 0.81422 0.72627 0.60926 0.85956 0.87968 0.91955 0.06219 0.14911 0.20416 1.17444 0.81416 0.74443 0.60656 0.77783 0.85095 0.94683 0.02117 0.12233 0.21361 1.17444 0.81422 0.74268 0.60841 0.75107 0.85856 0.96332 0.05683 0.10947 0.25105 1.17444 0.81425 0.74678 0.58716 0.75448 0.87056 0.94982 0.01522 0.11160 0.17870 1.17423 0.81435 0.72705 0.67763 0.88595 0.89578 0.93289 0.15926 0.16986 0.24096 0.51354 0.29057 0.51357 0.29186 0.51365 0.29490 0.51352 0.29111 0.51352 0.29635 0.51354 0.29747 0.51330 0.29538 0.51312 0.29117 0.51206 0.27694 0.51206 0.27646 0.51179 0.27040 0.51296 0.30194 0.51498 0.30223 0.51496 0.30184 0.51511 0.30240 0.51693 0.26694 0.51522 0.30191 0.51523 0.30213 0.49151 0.17980 0.50860 0.29114 0.50891 0.26346 0.50889 0.26329 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 25 26 27 28 29 30 31 32 33 34 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.271249 -0.438320 -0.376791 -0.373727 -0.377569 -0.368458 -0.395616 -0.398295 -0.272305 -0.330036 -0.202993 -0.677963 0.195894 0.194570 0.191454 0.195363 0.190132 0.188995 0.191321 0.195710 0.210992 0.211475 0.217813 0.185098 0.182790 0.183193 0.182490 0.216133 0.182863 0.182642 0.328695 0.200256 0.227630 0.227814 0.00000 -7.09919878e-01 6.51662870e-01 -5.22180741e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8044 1.6564 -1.3273 2.7859 -95.6188 -76.6170 -74.7071 -4.7452 -10.0237 -1.4674 -13.3045 5.6973 7.6072 -4.7452 -10.0237 -1.4674 -255.9777 -1.0812 0.6378 11.2395 49.0511 -72.1498 11.0879 -0.1008 -0.3168 -10.4398 -10439.9004 -269.8304 -143.1550 58.5288 -515.3738 24.8520 -0.4706 8.7161 -0.4784 -1501.9409 -1464.5881 -58.7772 -72.6631 -1.0690 9.4965 0 -543.9598117 4.471E-9 6.224E-5 -9.8915701,4.2357859,5.6557842,-3.5279615,-7.4523959,-1.0909762 C01 [X(C10H22O2)] -0.7099199 0.6516629 -0.5221807 @ 0.000005231 0.000017901 -0.000000370 0.000039937 -0.000000806 -0.000293978 -0.000007269 -0.000183737 -0.000003416 0.000040684 0.000039039 -0.000000160 0.000048541 0.000177575 -0.000001480 -0.000044130 0.000014974 -0.000013592 -0.000045104 0.000106742 -0.000002671 -0.000038965 -0.000133574 -0.000051331 -0.000032850 0.000109037 -0.000000946 0.000030609 0.000003385 0.000146994 0.000010964 0.000162833 -0.000002000 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AuxInfo=1/0/N:12,11,4,3,6,5,8,7,10,9,2,1/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s2s8;s1;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000093391 EM64L-G09RevD.01 30-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C10H22O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 152.1058 0 1 AuxInfo=1/0/N:12,11,4,3,6,5,8,7,10,9,2,1/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s2s8;s1;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13836.inp" -scrdir="/scratch/" chk=000093391-Freq.chk nprocshared=4 mem=3GB #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 000093391 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 16 16 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000296 0.000063 0.043851 0.012714 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.652841e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 670.2600120534 164 376 164 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 34 34 34 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 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,11,4,3,6,5,8,7,10,9,2,1/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s2s8;s1;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 11.411209 0.000000 4.999285 6.429027 0.000000 6.355907 5.089719 1.544987 0.000000 3.821402 7.669671 1.545122 2.580119 0.000000 7.578608 3.883056 2.579510 1.545419 3.962274 0.000000 2.424636 8.990492 2.574965 3.959208 1.545443 5.154465 0.000000 8.916340 2.510401 3.962170 2.579801 5.159919 1.546248 6.501758 0.000000 1.467321 10.228821 3.940190 5.139398 2.559288 6.483873 1.531645 7.719196 0.000000 10.145560 1.473548 5.146598 3.951101 6.493785 2.567091 7.721541 1.539045 9.036029 0.000000 1.468911 12.663175 6.315635 7.575762 4.997122 8.885758 3.764615 10.154843 2.441626 11.448016 0.000000 2.419547 13.826793 7.406134 8.775418 6.232867 9.982697 4.836418 11.334687 3.758631 12.547865 1.528481 0.000000 5.111914 6.599367 1.109918 2.180195 2.179404 2.808370 2.801713 4.250417 4.227671 5.264477 6.478374 7.452592 0.000000 5.109855 6.612492 1.110047 2.180677 2.179557 2.808948 2.800594 4.251630 4.227110 5.264934 6.477489 7.450819 1.775584 0.000000 6.546558 5.223524 2.180373 1.110240 2.809513 2.180447 4.249116 2.808409 5.259649 4.240660 7.675193 8.939589 3.095939 2.536397 0.000000 6.548358 5.206891 2.180574 1.109931 2.809775 2.179805 4.250076 2.806695 5.260372 4.240059 7.676161 8.941232 2.536158 3.096356 1.775994 0.000000 4.133639 7.746595 2.178499 2.806926 1.110351 4.248318 2.184467 5.275569 2.794320 6.672056 5.148506 6.464578 2.532832 3.094189 3.131887 2.579116 0.000000 4.132594 7.756659 2.178746 2.806182 1.110447 4.248107 2.184552 5.275399 2.794432 6.671608 5.148542 6.464040 3.094243 2.534363 2.577846 3.130492 1.776912 0.000000 7.649032 4.182215 2.805092 2.179209 4.247434 1.110415 5.267789 2.185169 6.659416 2.798729 8.998728 10.012916 3.128386 2.576750 2.535605 3.094695 4.780708 4.438908 0.000000 7.652810 4.159085 2.807489 2.179467 4.249110 1.109888 5.270799 2.180870 6.661765 2.796169 9.001512 10.016704 2.579012 3.132084 3.095252 2.534003 4.439306 4.781911 1.775703 0.000000 2.634696 9.136617 2.819361 4.260772 2.188278 5.288134 1.107211 6.695840 2.157254 7.815811 4.017594 4.892499 3.141543 2.589173 4.453311 4.795790 3.103329 2.544152 5.165920 5.466402 0.000000 2.636614 9.127845 2.818998 4.261065 2.188131 5.288092 1.107172 6.695754 2.157299 7.815971 4.017799 4.893483 2.590060 3.139236 4.795262 4.455202 2.543984 3.103307 5.462300 5.169070 1.777409 0.000000 9.069915 2.726034 4.264401 2.824013 5.294674 2.188439 6.697915 1.107543 7.816491 2.165129 10.246050 11.478877 4.455536 4.798044 3.147684 2.595943 5.175052 5.471524 3.103669 2.539877 7.062297 6.834891 0.000000 9.053840 2.771732 4.250985 2.809763 5.279312 2.181444 6.682871 1.111446 7.800621 2.176965 10.229992 11.462816 4.785952 4.444259 2.580431 3.132798 5.457054 5.158277 2.539523 3.096961 6.820004 7.048542 1.780706 0.000000 2.124962 10.329219 4.258330 5.290189 2.819951 6.694929 2.189245 7.831482 1.115047 9.198397 2.702531 4.095327 4.791182 4.445201 5.173194 5.473722 3.151485 2.595395 6.812896 7.045172 2.523886 3.093128 7.973306 7.753608 0.000000 2.124884 10.323451 4.259405 5.292483 2.821733 6.696557 2.189262 7.833500 1.115003 9.200339 2.700643 4.093736 4.445244 4.791620 5.476480 5.176389 2.597318 3.154384 7.044527 6.815338 3.093062 2.522466 7.772284 7.960300 1.800838 0.000000 10.206932 2.137994 5.271620 4.248738 6.681075 2.804335 7.806240 2.187733 9.172210 1.112588 11.545135 12.580419 5.448215 5.152878 4.444935 4.784170 7.032378 6.805411 2.576146 3.124389 7.742035 7.942122 3.093373 2.546063 9.294963 9.465997 0.000000 10.252468 2.044604 5.314087 4.276595 6.716352 2.842076 7.850331 2.186708 9.210881 1.103477 11.586633 12.627663 5.198298 5.500825 4.806917 4.457375 6.831140 7.063695 3.178807 2.619450 7.993346 7.788320 2.510016 3.098435 9.500534 9.328001 1.794527 0.000000 2.123012 12.768396 6.543434 7.706538 5.159248 9.068571 4.094407 10.269731 2.696892 11.605982 1.114110 2.190270 6.645597 6.881524 7.851263 7.645526 5.068029 5.374712 9.312785 9.141757 4.603573 4.241623 10.240493 10.379907 3.061664 2.474217 11.807031 11.707526 0.000000 2.123052 12.775507 6.544917 7.707105 5.160022 9.069769 4.096066 10.270527 2.697511 11.606961 1.114129 2.190310 6.883770 6.647579 7.645057 7.851593 5.374251 5.068824 9.141545 9.316619 4.244479 4.605223 10.395904 10.224674 2.476962 3.059671 11.673127 11.847858 1.798688 0.000000 11.514998 0.990890 6.590684 5.191473 7.744194 4.133129 9.112843 2.692271 10.290212 2.020535 12.725792 13.930207 6.917772 6.723823 5.111901 5.364540 7.860174 7.688571 4.344963 4.637001 9.222902 9.366251 3.001251 2.535046 10.283262 10.415953 2.425344 2.876072 12.856340 12.751580 0.000000 3.392420 14.784591 8.388227 9.708484 7.139452 10.967659 5.813567 12.281871 4.601889 13.534728 2.178824 1.105457 8.467282 8.466150 9.824491 9.825648 7.298495 7.298507 11.024485 11.027680 5.912473 5.912721 12.390447 12.374418 4.808236 4.806029 13.589668 13.634486 2.537052 2.537220 14.863428 0.000000 2.670540 13.852832 7.446799 8.859969 6.382726 9.992886 4.937612 11.382914 4.049709 12.539771 2.174630 1.103636 7.542281 7.326355 8.981423 9.158586 6.791550 6.552454 9.900429 10.063889 4.742440 5.068020 11.631656 11.477910 4.275605 4.635812 12.474570 12.652450 3.106292 2.536300 13.932043 1.794049 0.000000 2.670313 13.846062 7.445256 8.859241 6.381881 9.991553 4.936009 11.381954 4.049116 12.538615 2.174568 1.103633 7.326583 7.537777 9.156336 8.983371 6.553137 6.790264 10.057575 9.902929 5.064275 4.741795 11.493551 11.615361 4.636684 4.274184 12.598965 12.521654 2.536285 3.106282 14.027183 1.794033 1.788101 0.000000 C10H22O2 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 0 0 0 0 0 0 0 0 0 0 152.1058 AuxInfo=1/0/N:12,11,4,3,6,5,8,7,10,9,2,1/rA:34OOCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s6;s1s7;s2s8;s1;s11;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s2;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 7.1298982 0.1456919 0.1441294 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 6786 NPrTT= 33214 LenC2= 5558 LenP2D= 17947. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 164 RedAO= T EigKep= 1.48D-03 NBF= 164 NBsUse= 164 1.00D-06 EigRej= -1.00D+00 NBFU= 164 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= 153 153 153 153 153 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -543.645046859363 -543.738144727966 -0.093097868602 -543.947619378043 -0.209474650078 -543.954859414147 -0.007240036104 -543.959470942824 -0.004611528677 -543.959517937593 -0.000046994769 -543.959523273439 -0.000005335846 -543.959807300175 -0.000284026736 -543.959807382283 -0.000000082108 -543.959807392285 -0.000000010001 -543.959807404349 -0.000000012064 -543.959807404477 -0.000000000128 -543.959807404516 -0.000000000039 -543.959807404505 0.000000000011 -543.959807405 14 5.410858855902e+02 -2.607777427550e+03 8.524717225017e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=93884749. IVT= 101554 IEndB= 101554 NGot= 402653184 MDV= 311014416 LenX= 311014416 LenY= 310987079 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= 13530 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652676 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=93793111. 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= 13530 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 5.63D-15 1.00D-09 XBig12= 1.03D+02 1.97D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 5.63D-15 1.00D-09 XBig12= 7.06D+00 4.60D-01. 102 vectors produced by pass 2 Test12= 5.63D-15 1.00D-09 XBig12= 1.90D-02 2.00D-02. 101 vectors produced by pass 3 Test12= 5.63D-15 1.00D-09 XBig12= 4.74D-06 2.47D-04. 36 vectors produced by pass 4 Test12= 5.63D-15 1.00D-09 XBig12= 1.18D-10 1.94D-06. 3 vectors produced by pass 5 Test12= 5.63D-15 1.00D-09 XBig12= 5.43D-15 7.82D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 446 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 119.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 158.839 -1.855 102.324 -0.341 1.373 95.899 183.795 -3.353 168.300 0.834 2.758 164.724 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1036.300S 2017-06-30T12:08:38.000+02:00 -18.75183 -18.75038 -9.93711 -9.93671 -9.93389 -9.89410 -9.89307 -9.89146 -9.89073 -9.88927 -9.88664 -9.88143 -0.91983 -0.91680 -0.73331 -0.71256 -0.68521 -0.66013 -0.61862 -0.57274 -0.54096 -0.53233 -0.51675 -0.51447 -0.44469 -0.43292 -0.42973 -0.42088 -0.40567 -0.38787 -0.38585 -0.36615 -0.36386 -0.35504 -0.33626 -0.33027 -0.32669 -0.31827 -0.30751 -0.29879 -0.29448 -0.28373 -0.28212 -0.27986 -0.27578 -0.26068 -0.25527 -0.21062 -0.19518 0.04368 0.06303 0.08210 0.08366 0.08898 0.10028 0.10351 0.11225 0.12421 0.12712 0.13562 0.14060 0.14524 0.15873 0.16464 0.16917 0.17141 0.17319 0.17733 0.18301 0.18687 0.18955 0.19477 0.19538 0.19907 0.20414 0.21262 0.21962 0.22207 0.23550 0.24029 0.24352 0.25829 0.26584 0.27545 0.28467 0.29014 0.29701 0.30298 0.30408 0.30784 0.31291 0.33343 0.33875 0.34149 0.36551 0.36891 0.37520 0.37892 0.39895 0.41471 0.43494 0.44726 0.47141 0.47379 0.48914 0.49611 0.49837 0.51139 0.52572 0.54226 0.56643 0.64685 0.69420 0.73180 0.79576 0.83047 0.84439 0.85299 0.86455 0.87290 0.88656 0.92319 0.94377 0.96165 0.96809 0.97408 0.97783 0.99087 0.99370 1.01187 1.01318 1.01871 1.06884 1.08573 1.08790 1.10986 1.12513 1.13441 1.13562 1.16035 1.16409 1.17242 1.17835 1.20439 1.20957 1.24610 1.27708 1.31506 1.40680 1.52199 1.64927 1.75913 22.46610 22.50865 22.53708 22.56890 22.60197 22.62287 22.64124 22.66568 22.68043 22.68714 41.48995 41.54509 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 25 26 27 28 29 30 31 32 33 34 O O C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.271248 -0.438320 -0.376788 -0.373722 -0.377567 -0.368461 -0.395611 -0.398284 -0.272310 -0.330033 -0.202991 -0.677966 0.195895 0.194566 0.191454 0.195359 0.190129 0.188995 0.191319 0.195712 0.210990 0.211475 0.217808 0.185096 0.182789 0.183196 0.182488 0.216131 0.182864 0.182641 0.328694 0.200256 0.227629 0.227815 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 C C C C C C C C C C -0.271248 -0.109625 0.013673 0.013091 0.001558 0.018570 0.026854 0.004619 0.093675 0.068586 0.162514 -0.022266 0.00000 7.09722439e-01 6.60628170e-01 5.11087308e-01 1.58839352e+02 -1.85547697e+00 1.02324271e+02 -3.40807487e-01 1.37285687e+00 9.58989451e+01 -1.4459 -0.0008 0.0008 0.0014 7.2325 23.3558 33.5605 37.3358 54.8091 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 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|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 24.3411 36.2815 50.9948 56.7212 86.5674 94.5834 97.3176 119.3119 136.6161 150.8661 160.0388 174.4087 183.4410 240.4622 268.8792 314.6184 349.7344 382.2163 456.3186 485.7809 507.1120 725.2775 737.7127 763.9255 802.1167 815.9757 838.5831 862.0641 933.2715 947.1968 980.0501 1004.5318 1007.8186 1012.8962 1048.8989 1059.5805 1072.1171 1076.0478 1082.3103 1088.1054 1106.1316 1129.5563 1131.2727 1159.5416 1199.3712 1212.2321 1236.8523 1249.3540 1252.7249 1269.4204 1278.7331 1283.0878 1290.4373 1297.1153 1298.6729 1320.5355 1338.2742 1349.6619 1358.8612 1360.1063 1382.8355 1389.6841 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