Gaussian 09 GINC-KIMIK2125 CBGUSER 000051109 EM64L-G09RevD.01 16-May-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 222.1359999999999 0 1 AuxInfo=1/0/N:17,16,14,12,13,10,11,7,9,8,15,5,6,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.2,15.1,16.1/rA:32OO1O1NNN2CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3s4;s4;s7;s4s5;s8;s8;s10;s11;s12s13;s1s2s5;s1;s16;s7;s7;s9;s9;s10;s11;s5;s12;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30781.inp" -scrdir="/scratch/" chk=000051109.chk nprocshared=8 mem=31GB #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 000051109 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 16 16 16 14 14 14 12 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 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 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 1 1 2 3 4 4 4 5 5 5 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 16 16 17 17 17 15 16 15 6 6 7 9 9 15 24 8 18 19 10 11 20 21 12 22 13 23 14 25 14 26 27 17 28 29 30 31 32 1.3659 1.432 1.2268 1.2369 1.3178 1.4732 1.4689 1.4524 1.379 1.0152 1.5055 1.0985 1.1008 1.388 1.388 1.0981 1.0976 1.395 1.0864 1.3949 1.0864 1.3949 1.0861 1.3948 1.0861 1.086 1.5137 1.0957 1.0956 1.095 1.0951 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|estimate D2E/DX2|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 15 6 6 7 9 9 15 3 4 4 4 8 8 18 7 7 10 4 4 4 5 5 20 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 1 2 1 1 1 17 17 28 16 16 16 30 30 31 1 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 7 9 9 15 24 24 4 8 18 19 18 19 19 10 11 11 5 20 21 20 21 21 12 22 22 13 23 23 14 25 25 14 26 26 13 27 27 2 5 5 17 28 29 28 29 29 30 31 32 31 32 32 115.8126 113.182 111.6135 110.4538 122.9712 118.3923 118.5827 111.1175 111.8724 112.5508 111.5297 106.585 110.2599 103.6397 119.504 119.4959 121.0001 110.2455 112.213 111.4402 109.4573 105.4341 107.7953 119.4954 121.1378 119.3667 119.5045 121.1947 119.3005 119.9961 120.0059 119.998 119.9949 120.0113 119.9938 120.0091 119.9989 119.992 124.7282 109.7836 125.4881 109.0077 109.4498 109.4504 109.7497 109.7514 109.4173 110.6088 110.6072 110.9571 106.868 108.8481 108.8375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 15 15 15 7 9 6 6 6 9 9 9 6 6 6 7 7 7 15 15 15 24 24 24 9 9 24 24 4 4 18 18 19 19 7 7 11 11 7 7 10 10 8 8 22 22 8 8 23 23 10 10 25 25 11 11 26 26 1 1 1 28 28 28 29 29 29 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 16 15 15 16 16 16 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 2 5 17 28 29 3 3 8 18 19 8 18 19 5 20 21 5 20 21 4 20 21 4 20 21 1 2 1 2 10 11 10 11 10 11 12 22 12 22 13 23 13 23 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 27 30 31 32 30 31 32 30 31 32 0.001 179.8709 -179.9982 -59.9535 59.9547 -150.0008 84.6499 85.4923 -154.5249 -38.5287 -148.5368 -28.554 87.4421 -170.2218 67.4943 -53.5047 62.9309 -59.353 179.648 -154.7886 -30.8951 84.8133 27.9192 151.8127 -92.4789 179.9987 -0.1327 -2.7141 177.1546 89.9975 -89.9818 -33.4207 146.6 -145.2728 34.748 -179.9875 -0.1145 -0.0085 179.8645 179.9854 -0.2169 0.0064 179.8041 0.0085 179.9624 -179.8667 0.0872 -0.0043 179.9524 -179.8058 0.1508 -0.0065 179.9986 -179.9604 0.0447 0.0044 179.9992 -179.9523 0.0426 -59.0972 59.106 179.9972 -178.9566 -60.7535 60.1377 60.7639 178.967 -60.1418 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 192 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 7641 LenP2D= 24684. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 9.70D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00109 0.00235 0.00475 0.00558 0.00692 0.00939 0.01216 0.01757 0.02071 0.02091 0.02157 0.02161 0.02171 0.02190 0.02216 0.02254 0.02337 0.02394 0.03444 0.05460 0.05556 0.05635 0.05692 0.05822 0.06161 0.06377 0.06469 0.07846 0.09540 0.10319 0.11423 0.13407 0.13559 0.14635 0.15483 0.15921 0.15968 0.15983 0.16006 0.16012 0.16027 0.16038 0.16170 0.21439 0.21586 0.21866 0.22067 0.22249 0.22741 0.23158 0.24255 0.24900 0.25115 0.25641 0.26593 0.28822 0.30819 0.31413 0.33237 0.33709 0.33883 0.34065 0.34165 0.34205 0.34260 0.34363 0.34429 0.34900 0.35235 0.35263 0.35278 0.35287 0.35451 0.36193 0.37995 0.38225 0.41294 0.42545 0.43060 0.45134 0.46420 0.46673 0.47540 0.48947 0.49920 0.51344 0.58524 0.90649 0.91636 RFO step: Lambda=-2.53712827D-08. 1 2 3 0.00596610 0.00001835 0.00000000 0.00000864 0.00000031 0.00000031 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 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 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 2.64321 2.82014 2.38150 2.44055 2.61474 2.80629 2.81120 2.74748 2.61197 1.92929 2.88733 2.08583 2.08733 2.67514 2.68145 2.08006 2.08460 2.67247 2.07048 2.66728 2.07309 2.67070 2.07044 2.67533 2.07069 2.07101 2.88208 2.08814 2.08869 2.08500 2.08508 2.08872 2.01119 2.01276 2.10658 2.16116 2.11705 2.08230 2.08233 1.99094 1.98799 1.88339 1.84125 1.93232 1.92182 1.89280 2.11212 2.08844 2.08256 1.99977 1.87954 1.85418 1.88731 1.90835 1.93489 2.09996 2.09155 2.09143 2.10109 2.08521 2.09688 2.09689 2.08903 2.09726 2.09563 2.09270 2.09485 2.09020 2.09729 2.09569 2.18030 1.91289 2.18994 1.85985 1.89455 1.88952 1.96376 1.96296 1.89071 1.93599 1.93620 1.91490 1.89284 1.89150 1.89125 0.03016 -3.12254 -3.11965 -1.00062 1.04822 -3.01534 0.05051 1.58526 -2.54498 -0.52443 -1.47794 0.67501 2.69556 -1.40891 2.77394 0.69999 1.65026 -0.45008 -2.52403 -1.79257 0.30345 2.41186 1.28962 -2.89754 -0.78913 3.10966 -0.04312 0.02747 -3.12531 1.88438 -1.27040 -0.24174 2.88666 -2.33473 0.79368 3.12032 -0.04483 -0.00813 3.10991 -3.12223 0.02347 0.00640 -3.13109 0.00299 -3.13969 -3.11505 0.02546 0.00049 3.13838 3.13795 -0.00735 0.00396 -3.13820 -3.13654 0.00448 -0.00569 3.13647 3.13961 -0.00141 -1.04842 1.05649 -3.13764 -3.12278 -1.01788 1.07118 1.01935 3.12426 -1.06987 0.00000 0.00000 0.00001 -0.00001 -0.00002 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0.00074 0.00084 0.00075 0.00431 0.00422 0.00429 0.00442 0.00432 0.00440 -0.00126 -0.00122 -0.00133 -0.00133 -0.00129 -0.00140 0.00014 0.00008 0.00022 0.00016 -0.00295 -0.00256 -0.00300 -0.00261 -0.00303 -0.00264 0.00035 0.00029 -0.00003 -0.00010 -0.00029 -0.00027 0.00009 0.00011 -0.00004 -0.00013 0.00002 -0.00007 -0.00008 -0.00002 -0.00010 -0.00004 0.00005 0.00004 0.00015 0.00014 0.00001 0.00002 -0.00006 -0.00005 0.00036 0.00034 0.00032 0.00028 0.00026 0.00025 0.00027 0.00025 0.00023 0.00002 0.00000 0.00003 0.00002 -0.00012 -0.00001 0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00000 0.00000 -0.00012 0.00008 0.00012 -0.00016 -0.00010 0.00005 0.00006 -0.00001 0.00002 -0.00006 0.00012 -0.00010 0.00004 -0.00002 -0.00009 0.00009 0.00000 -0.00003 -0.00006 0.00005 -0.00010 0.00008 0.00007 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 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0.00002 -0.00002 0.00002 0.00001 -0.00001 0.00001 0.00000 0.00029 -0.00030 0.00005 -0.00004 -0.00021 0.00026 -0.00026 -0.00002 -0.00005 0.00005 0.00000 0.00010 -0.00008 0.00000 0.00001 0.00000 -0.00011 -0.00004 0.00017 0.00000 0.00003 -0.00005 0.00002 0.00003 -0.00005 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00004 -0.00002 0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00003 -0.00002 0.00005 -0.00001 0.00007 -0.00004 0.00002 -0.00006 0.00002 0.00003 -0.00004 -0.00001 0.00000 -0.00001 0.00003 0.00010 0.00003 0.00399 0.00405 0.00409 -0.00059 0.00005 0.00088 0.00083 0.00074 0.00024 0.00019 0.00010 0.00431 0.00440 0.00439 0.00500 0.00510 0.00509 -0.00177 -0.00189 -0.00193 -0.00169 -0.00182 -0.00185 0.00017 0.00010 0.00011 0.00004 -0.00390 -0.00354 -0.00382 -0.00346 -0.00379 -0.00343 0.00039 0.00043 0.00003 0.00007 -0.00031 -0.00032 0.00004 0.00004 -0.00007 -0.00015 -0.00011 -0.00019 -0.00007 -0.00003 -0.00007 -0.00003 0.00003 0.00005 0.00011 0.00013 0.00004 0.00002 0.00000 -0.00002 0.00057 0.00057 0.00057 0.00048 0.00048 0.00048 0.00049 0.00049 0.00049 2.64326 2.82014 2.38148 2.44063 2.61454 2.80631 2.81126 2.74745 2.61198 1.92930 2.88729 2.08587 2.08732 2.67515 2.68144 2.08004 2.08464 2.67243 2.07050 2.66730 2.07308 2.67071 2.07042 2.67532 2.07069 2.07101 2.88210 2.08811 2.08872 2.08500 2.08508 2.08872 2.01119 2.01305 2.10628 2.16121 2.11701 2.08208 2.08259 1.99068 1.98797 1.88334 1.84130 1.93231 1.92192 1.89273 2.11212 2.08844 2.08255 1.99966 1.87950 1.85435 1.88732 1.90838 1.93484 2.09998 2.09158 2.09138 2.10109 2.08521 2.09688 2.09687 2.08902 2.09729 2.09562 2.09272 2.09484 2.09023 2.09728 2.09568 2.18027 1.91286 2.18999 1.85985 1.89461 1.88948 1.96378 1.96291 1.89073 1.93601 1.93616 1.91489 1.89284 1.89148 1.89128 0.03026 -3.12251 -3.11566 -0.99657 1.05230 -3.01593 0.05056 1.58614 -2.54415 -0.52369 -1.47769 0.67520 2.69566 -1.40461 2.77834 0.70438 1.65527 -0.44498 -2.51893 -1.79434 0.30156 2.40993 1.28793 -2.89936 -0.79098 3.10983 -0.04302 0.02758 -3.12527 1.88048 -1.27394 -0.24556 2.88320 -2.33852 0.79025 3.12071 -0.04440 -0.00810 3.10998 -3.12255 0.02315 0.00644 -3.13105 0.00293 -3.13983 -3.11516 0.02527 0.00042 3.13835 3.13788 -0.00738 0.00399 -3.13815 -3.13643 0.00461 -0.00565 3.13649 3.13961 -0.00144 -1.04785 1.05706 -3.13707 -3.12230 -1.01739 1.07166 1.01984 3.12475 -1.06938 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.022323 0.005969 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -2.182797e-07 Optimization completed on the basis of negligible forces. -- 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 1 1 2 3 4 4 4 5 5 5 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 16 16 17 17 17 15 16 15 6 6 7 9 9 15 24 8 18 19 10 11 20 21 12 22 13 23 14 25 14 26 27 17 28 29 30 31 32 1.3987 1.4924 1.2602 1.2915 1.3837 1.485 1.4876 1.4539 1.3822 1.0209 1.5279 1.1038 1.1046 1.4156 1.419 1.1007 1.1031 1.4142 1.0957 1.4115 1.097 1.4133 1.0956 1.4157 1.0958 1.0959 1.5251 1.105 1.1053 1.1033 1.1034 1.1053 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 15 6 6 7 9 9 15 3 4 4 4 8 8 18 7 7 10 4 4 4 5 5 20 8 8 12 8 8 13 10 10 14 11 11 14 12 12 13 1 1 2 1 1 1 17 17 28 16 16 16 30 30 31 1 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 16 7 9 9 15 24 24 4 8 18 19 18 19 19 10 11 11 5 20 21 20 21 21 12 22 22 13 23 23 14 25 25 14 26 26 13 27 27 2 5 5 17 28 29 28 29 29 30 31 32 31 32 32 115.2326 115.3225 120.6981 123.8255 121.298 119.3069 119.3087 114.0722 113.9036 107.9103 105.496 110.7135 110.1121 108.4497 121.0154 119.6587 119.3217 114.5784 107.6899 106.2369 108.1351 109.3404 110.861 120.319 119.8369 119.8304 120.3834 119.4738 120.1423 120.1432 119.6927 120.1641 120.0709 119.9029 120.0259 119.7598 120.1658 120.0744 124.922 109.6002 125.4744 106.5617 108.5495 108.2615 112.5153 112.4695 108.3297 110.9238 110.9358 109.7155 108.4516 108.3747 108.3608 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 16 16 15 15 15 7 9 6 6 6 9 9 9 6 6 6 7 7 7 15 15 15 24 24 24 9 9 24 24 4 4 18 18 19 19 7 7 11 11 7 7 10 10 8 8 22 22 8 8 23 23 10 10 25 25 11 11 26 26 1 1 1 28 28 28 29 29 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 16 16 16 16 16 16 16 16 15 15 16 16 16 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 9 9 15 15 15 15 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 2 5 17 28 29 3 3 8 18 19 8 18 19 5 20 21 5 20 21 4 20 21 4 20 21 1 2 1 2 10 11 10 11 10 11 12 22 12 22 13 23 13 23 14 25 14 25 14 26 14 26 13 27 13 27 12 27 12 27 30 31 32 30 31 32 30 31 1.728 -178.9085 -178.7429 -57.331 60.0583 -172.7665 2.8942 90.8287 -145.8163 -30.0476 -84.6795 38.6754 154.4442 -80.7247 158.9348 40.1062 94.553 -25.7876 -144.6161 -102.7068 17.3867 138.1895 73.8896 -166.0169 -45.214 178.1703 -2.4706 1.5739 -179.067 107.9671 -72.7884 -13.8508 165.3937 -133.7703 45.4742 178.781 -2.5684 -0.466 178.1846 -178.8908 1.3445 0.3666 -179.398 0.1714 -179.8907 -178.4793 1.4586 0.0283 179.816 179.7913 -0.421 0.2268 -179.8058 -179.7107 0.2566 -0.3261 179.7065 179.8865 -0.0809 -60.07 60.5323 -179.7738 -178.9223 -58.32 61.374 58.4046 179.0069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 222.1359999999999 AuxInfo=1/0/N:17,16,14,12,13,10,11,7,9,8,15,5,6,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.2,15.1,16.1/rA:32OO1O1NNN2CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3s4;s4;s7;s4s5;s8;s8;s10;s11;s12s13;s1s2s5;s1;s16;s7;s7;s9;s9;s10;s11;s5;s12;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.297829 0.000000 6.257986 5.688433 0.000000 4.588224 4.245568 2.107314 0.000000 2.245543 2.317594 4.040875 2.396566 0.000000 5.797550 5.129229 1.236871 1.317755 3.561482 0.000000 4.692047 4.558384 3.370842 1.473165 2.869102 2.331323 0.000000 5.548774 5.868207 3.900524 2.467653 3.927004 3.109666 1.505521 0.000000 3.632476 2.890028 2.865782 1.468878 1.452390 2.306519 2.416646 3.689899 0.000000 5.261993 6.122527 4.771288 3.289994 4.066698 4.179191 2.500241 1.387957 4.285486 0.000000 6.911357 7.049644 4.131325 3.289771 5.171363 3.410055 2.500164 1.387987 4.672754 2.416060 0.000000 6.463151 7.489543 5.681946 4.517457 5.399337 5.228852 3.782078 2.403950 5.614445 1.394985 2.789758 0.000000 7.864453 8.264622 5.156197 4.517223 6.273507 4.637132 3.781977 2.403971 5.915255 2.789898 1.394851 2.416060 0.000000 7.671452 8.455784 5.847497 5.019609 6.368715 5.418286 4.281237 2.775716 6.311298 2.416060 2.415848 1.394896 1.394802 0.000000 1.365882 1.226838 5.274288 3.670601 1.379039 4.759210 3.949571 5.079566 2.488215 5.137359 6.355027 6.465284 7.469449 7.516519 0.000000 1.432005 2.702956 7.571316 5.919967 3.567097 7.086758 5.960004 6.864682 4.847099 6.562624 8.223519 7.731325 9.183160 8.966759 2.370575 0.000000 2.398758 4.192628 8.611750 6.933994 4.633712 8.174965 6.875395 7.537647 6.031050 6.971177 8.922681 7.962238 9.716644 9.289976 3.664569 1.513736 0.000000 3.858350 3.936817 4.233361 2.148969 2.432190 3.246356 1.098479 2.101750 2.503544 2.589928 3.309643 3.954250 4.458889 4.714013 3.264624 5.052777 5.927275 0.000000 5.381532 4.871286 3.719763 2.138271 3.607605 2.513050 1.100794 2.150836 2.920804 3.343998 2.661038 4.505405 4.024555 4.775431 4.507945 6.532309 7.548496 1.728785 0.000000 3.934831 2.599806 3.456199 2.140769 2.092289 2.682329 2.694876 4.158108 1.098068 4.913863 5.044646 6.276128 6.378953 6.903634 2.636799 4.946440 6.269474 2.689859 2.799421 0.000000 4.037565 3.183767 2.666376 2.130976 2.040280 2.569848 3.384829 4.527603 1.097626 5.078146 5.415677 6.333843 6.607446 7.003623 2.908893 5.187380 6.381145 3.573442 3.878889 1.774046 0.000000 4.318790 5.459274 5.055735 3.371975 3.453727 4.492776 2.717939 2.160137 4.023279 1.086417 3.404844 2.147722 3.876265 3.396287 4.385625 5.592590 5.916397 2.418220 3.677194 4.692806 4.809164 0.000000 7.381319 7.183704 3.928887 3.374696 5.491217 3.130223 2.718771 2.160705 4.732837 3.405155 1.086355 3.876052 2.146840 3.395571 6.649404 8.665853 9.504870 3.663636 2.490954 4.935994 5.429780 4.310240 0.000000 2.360688 3.195690 4.169066 2.547971 1.015245 3.802001 2.916497 3.602653 2.131304 3.440048 4.908779 4.683140 5.847502 5.754132 2.066912 3.790758 4.562906 2.495219 3.862822 2.965456 2.638094 2.716299 5.410531 0.000000 6.606787 7.924286 6.512616 5.324208 5.856659 6.137204 4.652891 3.389463 6.285069 2.154250 3.875812 1.086054 3.400200 2.154087 6.823545 7.805666 7.829201 4.655114 5.445657 7.001928 6.965980 2.470892 4.962101 5.029738 0.000000 8.908341 9.193069 5.682350 5.324245 7.242363 5.223805 4.652765 3.389504 6.758311 3.875953 2.154189 3.400188 1.086055 2.153959 8.452750 10.227565 10.791556 5.405506 4.728520 7.165460 7.404694 4.962316 2.469726 6.863620 4.296998 0.000000 8.603755 9.497134 6.768500 6.071729 7.388515 6.422953 5.367218 3.861697 7.367748 3.400197 3.399942 2.154037 2.153878 1.085982 8.526537 9.880142 10.101233 5.777683 5.840428 7.983494 8.025921 4.291390 4.290432 6.721628 2.480864 2.480587 0.000000 2.072696 2.677264 7.725392 6.283800 3.908549 7.352079 6.539399 7.544492 5.054189 7.331206 8.880120 8.533321 9.895759 9.741925 2.650826 1.095683 2.147748 5.730053 7.089848 5.124911 5.182170 6.390080 9.254531 4.254055 8.641646 10.924078 10.675259 0.000000 2.072648 2.677286 7.885676 6.116364 3.909869 7.252326 5.970143 6.951528 5.055474 6.757917 8.270730 7.960833 9.279504 9.142915 2.650810 1.095610 2.147715 4.997185 6.383095 4.936572 5.535067 5.849357 8.647171 4.273677 8.101244 10.298562 10.078983 1.788588 0.000000 2.655936 4.620297 8.680215 6.870928 4.740840 8.159950 6.605197 7.111883 6.156987 6.436448 8.482558 7.336470 9.184173 8.676592 3.950209 2.158046 1.094963 5.606693 7.282572 6.414683 6.658534 5.380293 9.132447 4.539612 7.139950 10.259898 9.441559 3.062259 2.496301 0.000000 2.656035 4.620316 8.537344 7.017998 4.739826 8.247324 7.115663 7.683301 6.156000 7.026534 9.068262 7.944255 9.796500 9.295662 3.950267 2.158122 1.095091 6.258370 7.899434 6.558378 6.373163 5.954573 9.700281 4.521516 7.738088 10.877597 10.065519 2.496288 3.062311 1.758987 0.000000 3.356270 4.820866 9.600378 7.927323 5.600039 9.146508 7.850604 8.559045 6.953036 8.013082 9.938491 8.996522 10.747111 10.323819 4.509007 2.161386 1.093615 6.875930 8.459377 7.094818 7.276413 6.963578 10.495482 5.611668 8.843478 11.818447 11.127152 2.496774 2.496788 1.780068 1.780055 0.000000 0.6799374 0.2237126 0.1779216 -14.04049 -10.05316 -9.99239 -9.95604 -9.94306 -9.91917 -9.91172 -9.91093 -9.90976 -9.90935 -9.90753 -9.89473 -1.10680 -1.04011 -0.95301 -0.92742 -0.86635 -0.79880 -0.72517 -0.72388 -0.69016 -0.68555 -0.65482 -0.59527 -0.57013 -0.55958 -0.54747 -0.53153 -0.51278 -0.48915 -0.48156 -0.46360 -0.45353 -0.44828 -0.43093 -0.42554 -0.41295 -0.40784 -0.39476 -0.38763 -0.38569 -0.37615 -0.36691 -0.35933 -0.35824 -0.34896 -0.33620 -0.32544 -0.31032 -0.30842 -0.30776 -0.25912 -0.24354 -0.24116 -0.23789 -0.23547 -0.22526 -0.18915 -0.13109 -0.04551 -0.04267 -0.00783 0.04376 0.06538 0.08096 0.08528 0.09051 0.09897 0.10325 0.10977 0.11493 0.12428 0.12778 0.13757 0.13980 0.14777 0.15485 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6.566890 4.574589 2.164501 1.105301 8.271495 9.123781 7.075042 7.680075 6.694988 8.271428 5.678573 6.023268 7.721500 6.603478 2.548451 2.547457 1.791058 1.790938 0.000000 0.4837143 0.3769562 0.2596251 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= 195 195 195 195 195 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 8778 NPrTT= 44953 LenC2= 8004 LenP2D= 26090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.08D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -816.585752304337 -816.020180231761 0.565572072576 -816.325122046968 -0.304941815207 -815.699438221345 0.625683825622 -816.902419520500 -1.202981299155 -816.906850950410 -0.004431429910 -816.942459681573 -0.035608731163 -816.943141472047 -0.000681790474 -816.943293167210 -0.000151695163 -816.943317977768 -0.000024810558 -816.943335803299 -0.000017825531 -816.943344455785 -0.000008652486 -816.943346587688 -0.000002131903 -816.943416864521 -0.000070276833 -816.943416940036 -0.000000075515 -816.943417064956 -0.000000124920 -816.943417133833 -0.000000068877 -816.943417195313 -0.000000061480 -816.943417197243 -0.000000001930 -816.943417197338 -0.000000000094 -816.943417197361 -0.000000000024 -816.943417197 21 8.145251472481e+02 -4.245658278032e+03 1.445365236942e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216664. IVT= 141414 IEndB= 141414 NGot= 4160749568 MDV= 3958593105 LenX= 3958593105 LenY= 3958552664 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.57297318e-01 -1.66336246e+00 -2.37229299e-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 8 8 8 7 7 7 6 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 0.017362828 -0.019428270 0.016991288 -0.022634093 0.032175924 -0.027027472 -0.001228873 0.048044835 0.048246396 -0.066081056 -0.083224404 -0.023103677 0.002776070 -0.011785984 -0.003430492 0.074547799 0.038143663 -0.031394265 0.006547020 -0.010527819 -0.021483301 -0.015515381 0.017639645 -0.008150568 -0.031991781 0.000842840 0.026094412 -0.003759034 -0.010959890 0.006973748 0.013800698 0.005347238 -0.003564918 -0.002961390 -0.010969143 0.006392151 0.011831553 0.003556134 -0.002437774 0.009706363 -0.007584924 0.003873131 0.030026845 -0.003435128 0.014448062 -0.025289092 -0.008400266 -0.006329715 0.007709657 -0.003680300 0.005341104 -0.009397866 0.004482686 0.006931982 0.004375001 0.008588934 -0.001962320 -0.001759594 0.000273464 -0.007944356 0.009826099 0.010915189 0.001750158 -0.007327485 -0.000940476 0.000143820 -0.001283751 0.006098226 -0.002750190 0.000795333 -0.001996257 0.005685022 -0.000979545 -0.005872390 0.003068579 0.006283806 0.001659548 -0.001135630 0.005026395 -0.003988053 0.001975649 -0.003969419 0.006855766 -0.001193922 -0.001619449 0.004064629 -0.006739941 0.002686079 -0.005144026 -0.003438847 -0.001605426 -0.000096923 0.006403342 -0.005898309 -0.000654469 -0.002231458 0.083224404 0.019027511 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -817.019734436288 -817.020041651186 -0.000307214898 -817.019979386775 0.000062264411 -817.020040242115 -0.000060855339 -817.020045439130 -0.000005197016 -817.019964331035 0.000081108096 -817.019965066919 -0.000000735884 -817.019964884465 0.000000182454 -817.019965116253 -0.000000231788 -817.019965122699 -0.000000006446 -817.019965127400 -0.000000004701 -817.019965127600 -0.000000000200 -817.019965127642 -0.000000000041 -817.019965127632 0.000000000010 -817.019965128 14 8.132214307559e+02 -4.332465769489e+03 1.490025139488e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216664. IVT= 141414 IEndB= 141414 NGot= 4160749568 MDV= 3958593105 LenX= 3958593105 LenY= 3958552664 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= 20100 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.01073 -0.11402 0.10628 0.13747 0.36495 -0.20692 -0.06248 0.14003 -0.14441 0.16965 -0.12559 0.11780 0.05518 -0.18026 0.10363 -0.01231 0.14372 0.01616 -0.10133 0.11159 0.01546 0.00228 0.08820 0.00930 -0.12810 0.13255 -0.26034 -0.23525 -0.14623 0.47140 0.51111 0.54617 -0.56670 0.04322 0.49408 -0.18998 -1.00234 -0.05807 -0.21725 0.00836 0.26923 -0.65614 -0.10713 0.12022 -0.18843 0.07987 -0.10912 0.00640 -0.57584 1.66356 1.38509 -0.49578 -0.29454 -0.38206 0.16655 -0.02309 0.00670 -0.01227 0.05732 0.32999 0.13502 0.25924 0.25875 0.12871 0.07795 -0.01688 0.00288 0.15628 -0.00288 0.01561 -0.08038 0.02633 0.00349 -0.00551 -0.00609 -0.12115 -0.00303 -0.00335 -0.00026 -0.00053 -0.00486 -0.01630 -0.00005 0.00718 -0.00016 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13238 0.85933 0.95000 0.88908 1.22214 1.04551 1.15376 0.41456 0.24761 0.37662 1.13251 0.85921 0.97024 0.86182 1.12548 1.22577 1.03490 0.42273 0.43016 0.24607 1.13271 0.85894 0.98628 0.93196 1.21819 1.04381 1.03998 0.36573 0.37352 0.32962 1.15947 0.83077 0.85473 0.66429 0.94468 1.05770 0.99499 0.07688 0.29890 0.15465 1.15908 0.83124 0.82111 0.69084 1.14257 0.99981 0.99334 0.39657 0.13269 0.16564 1.16050 0.82962 0.96173 0.84603 1.09464 0.78357 0.80731 0.19520 0.17554 0.08182 1.17429 0.81413 0.73131 0.72860 0.89924 0.88170 0.87079 0.19308 0.09434 0.17197 1.17440 0.81404 0.75712 0.37390 0.83005 0.88520 0.86821 0.05472 -0.17085 -0.07198 1.17429 0.81432 0.73704 0.65300 0.76261 0.92457 0.94179 0.05525 0.16093 0.20269 1.17441 0.81404 0.75615 0.54776 0.82043 0.91547 0.87137 0.19412 0.04397 0.23223 1.17440 0.81406 0.75322 0.55894 0.81422 0.93369 0.86304 0.19601 0.11930 0.14116 1.17442 0.81416 0.75606 0.52246 0.81610 0.92770 0.86074 0.17736 0.08976 0.10126 1.17442 0.81415 0.75592 0.52255 0.81972 0.91289 0.87115 0.20479 -0.02911 0.17676 1.17443 0.81417 0.75623 0.53348 0.80961 0.93598 0.85450 0.15019 0.12846 0.08116 1.17451 0.81436 0.80236 0.11854 0.79270 0.83480 0.84249 0.13038 0.05367 0.08959 1.17445 0.81422 0.75074 0.60094 0.92626 0.71938 0.92627 0.15809 0.05750 0.09247 1.17422 0.81436 0.72630 0.68227 0.92469 0.91489 0.88096 0.21510 0.19586 0.14479 0.51212 0.26121 0.50783 0.24537 0.50685 0.23814 0.50661 0.21648 0.51371 0.23505 0.51369 0.23340 0.48478 0.17031 0.51589 0.25305 0.51576 0.25618 0.51582 0.25462 0.51333 0.25869 0.51330 0.25709 0.50860 0.25919 0.50871 0.26130 0.50724 0.28172 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 O O O N N N C 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 -0.291001 -0.308872 -0.280747 -0.037074 -0.332894 0.064040 -0.559459 0.485178 -0.426486 -0.369958 -0.368015 -0.240009 -0.223253 -0.238234 0.346578 -0.220317 -0.673436 0.226674 0.246802 0.255006 0.276916 0.251245 0.252914 0.344904 0.231064 0.228055 0.229563 0.227975 0.229608 0.232206 0.229986 0.211041 0.00000 -3.79434307e-01 -1.03280570e+00 -4.50102900e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9644 -2.6251 -1.1440 3.0216 -96.0583 -97.6177 -101.8878 -0.4058 -3.5616 -11.4728 2.4630 0.9035 -3.3665 -0.4058 -3.5616 -11.4728 22.3511 -50.1234 13.2668 -12.9086 -11.4814 30.3348 20.7559 -0.5004 -24.5980 -10.0273 -2658.3108 -2425.7238 -761.8069 -88.4039 232.8177 -227.9152 -107.9505 211.8663 -27.9842 -788.1529 -599.7965 -557.6710 -51.3855 53.8713 -67.9644 0 -817.0199651 6.139E-9 6.622E-6 1.8311576,0.6717598,-2.5029174,-0.3017221,-2.6479814,-8.5297241 C01 [X(C11H15N3O3)] -0.3794343 -1.0328057 -0.4501029 @ 0.000005577 0.000000280 0.000018160 0.000000066 -0.000006787 -0.000003405 0.000000621 -0.000003255 -0.000007636 0.000008715 -0.000000092 0.000028345 -0.000006048 0.000001819 0.000020190 -0.000004275 -0.000006263 -0.000010023 -0.000016432 0.000008793 0.000002853 0.000008987 0.000000744 0.000008069 0.000007847 0.000013007 -0.000018664 -0.000001257 -0.000005843 -0.000002073 -0.000004465 0.000002494 -0.000003749 -0.000005237 0.000002281 -0.000004510 0.000001350 -0.000005242 -0.000003271 0.000001268 0.000001655 0.000003112 -0.000005072 0.000007418 -0.000004275 0.000009798 -0.000004396 -0.000007699 -0.000013003 0.000013263 0.000003605 0.000004038 -0.000001786 -0.000005941 0.000001608 0.000000093 -0.000006750 0.000001197 -0.000005573 -0.000000890 0.000002922 -0.000004386 0.000000968 -0.000004185 0.000002935 -0.000001028 0.000001093 -0.000001879 -0.000001801 0.000002922 -0.000003747 0.000001924 -0.000001173 0.000000444 -0.000002054 0.000000244 -0.000001021 -0.000001548 -0.000000416 -0.000001290 -0.000001186 -0.000002083 0.000001542 0.000000017 -0.000000959 -0.000002551 -0.000003822 0.000001216 -0.000001957 0.000005253 0.000004742 0.000000693 -0.000003206 0.000000394 -0.000001391 0.000001034 222.1359999999999 AuxInfo=1/0/N:17,16,14,12,13,10,11,7,9,8,15,5,6,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.2,15.1,16.1/rA:32OO1O1NNN2CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3s4;s4;s7;s4s5;s8;s8;s10;s11;s12s13;s1s2s5;s1;s16;s7;s7;s9;s9;s10;s11;s5;s12;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000051109 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H15N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1359999999999 0 1 AuxInfo=1/0/N:17,16,14,12,13,10,11,7,9,8,15,5,6,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.2,15.1,16.1/rA:32OO1O1NNN2CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3s4;s4;s7;s4s5;s8;s8;s10;s11;s12s13;s1s2s5;s1;s16;s7;s7;s9;s9;s10;s11;s5;s12;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1702.inp" -scrdir="/scratch/" chk=000051109-Freq.chk nprocshared=8 mem=31GB #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 000051109 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 16 16 16 14 14 14 12 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 2 2 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 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| 0.000209 0.000054 0.079458 0.030485 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.203961e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1212.1993007301 200 468 200 63 63 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 32 32 32 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 0 222.1359999999999 AuxInfo=1/0/N:17,16,14,12,13,10,11,7,9,8,15,5,6,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.2,15.1,16.1/rA:32OO1O1NNN2CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3s4;s4;s7;s4s5;s8;s8;s10;s11;s12s13;s1s2s5;s1;s16;s7;s7;s9;s9;s10;s11;s5;s12;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.358559 0.000000 5.140425 5.276885 0.000000 4.512782 3.751622 2.245045 0.000000 2.272440 2.349558 3.146161 2.475091 0.000000 5.247058 4.962975 1.291486 1.383661 3.238750 0.000000 5.112867 3.923778 3.579512 1.485027 3.471265 2.424361 0.000000 4.701097 3.771691 4.352247 2.525588 3.697533 3.291526 1.527908 0.000000 3.653327 2.877377 2.672487 1.487621 1.453901 2.495834 2.622564 3.428756 0.000000 4.487538 3.247706 5.491886 3.536326 4.037870 4.541045 2.562710 1.415621 3.997666 0.000000 5.165081 4.816862 4.435190 3.223657 4.346892 3.445583 2.548251 1.418960 4.290237 2.446386 0.000000 4.780918 3.984432 6.486599 4.754125 4.917566 5.603768 3.861249 2.454634 5.178890 1.414208 2.824480 0.000000 5.420276 5.340079 5.617311 4.524089 5.171971 4.756986 3.850199 2.455945 5.405547 2.826163 1.411466 2.447012 0.000000 5.245166 4.988689 6.544016 5.159426 5.426377 5.696383 4.366220 2.838530 5.786339 2.450436 2.449290 1.413274 1.415721 0.000000 1.398726 1.260233 4.480062 3.422854 1.382196 4.396788 3.974534 3.822421 2.472287 3.660672 4.592264 4.326408 5.136920 5.024416 0.000000 1.492356 2.774703 6.587447 5.728914 3.643584 6.579226 6.068292 5.432245 4.905456 4.846475 5.926522 4.818790 5.902937 5.378203 2.441978 0.000000 2.418822 4.264618 7.360323 6.858870 4.681586 7.513865 7.305490 6.585626 6.071497 6.095857 6.832230 5.869626 6.630246 6.154774 3.715326 1.525129 0.000000 5.348002 3.702328 4.314919 2.105180 3.755194 3.267891 1.103776 2.178490 2.764032 2.667590 3.452092 4.072234 4.623078 4.871967 4.064845 6.175007 7.539194 0.000000 6.125879 5.027041 3.730134 2.074095 4.395641 2.453294 1.104570 2.171457 3.440442 3.353104 2.759348 4.538251 4.117695 4.845449 5.031961 7.121683 8.308291 1.791669 0.000000 3.901099 2.437698 3.709532 2.102316 2.078858 3.352167 2.703295 3.536451 1.100720 3.796784 4.668941 5.056180 5.738036 5.903987 2.540484 4.917924 6.247482 2.397335 3.610774 0.000000 4.313056 3.779934 2.387356 2.085087 2.095953 2.621436 3.413634 4.404129 1.103122 5.078428 5.154010 6.268547 6.327301 6.816642 3.278506 5.645108 6.701101 3.547041 4.017729 1.814729 0.000000 4.539894 2.781228 5.814737 3.697434 4.047629 4.908499 2.771834 2.178946 3.877956 1.095651 3.440449 2.177605 3.921568 3.441316 3.532957 4.808607 6.204172 2.432942 3.659292 3.383732 4.943638 0.000000 5.691963 5.504185 3.901482 3.149025 4.591692 2.924880 2.740375 2.179163 4.402922 3.438886 1.097033 3.921497 2.179632 3.444380 5.123719 6.632032 7.460395 3.792975 2.620356 4.958336 5.084964 4.344972 0.000000 2.389893 3.240740 2.846858 2.927721 1.020937 3.269392 4.084138 4.241452 2.146922 4.732169 4.597783 5.476182 5.357923 5.761153 2.081904 3.878845 4.616732 4.551156 4.883494 2.994469 2.438857 4.903117 4.683986 0.000000 5.063029 4.157452 7.417685 5.620955 5.521214 6.575711 4.737093 3.444191 5.859157 2.176100 3.920096 1.095628 3.441869 2.180330 4.695883 4.781902 5.829115 4.759314 5.468222 5.591555 6.961930 2.502057 5.017104 6.137939 0.000000 6.104012 6.307053 6.030419 5.275760 5.923226 5.261352 4.723209 3.447322 6.215577 3.921924 2.176012 3.440679 1.095764 2.181163 5.976305 6.599403 7.134716 5.584334 4.842506 6.662163 7.059229 5.017310 2.508623 5.953092 4.348905 0.000000 5.827125 5.774259 7.508576 6.225568 6.315008 6.716941 5.462098 3.934455 6.797350 3.444132 3.442212 2.180600 2.181823 1.095932 5.804769 5.749439 6.334750 5.947933 5.918340 6.915028 7.826654 4.346913 4.349845 6.588541 2.514516 2.513229 0.000000 2.120693 2.688097 7.065060 6.088641 3.962089 7.064158 6.426756 5.953470 5.085798 5.266872 6.644504 5.372353 6.727412 6.135818 2.687328 1.104994 2.199478 6.353288 7.517818 4.903448 5.766035 4.997663 7.369915 4.345284 5.213853 7.506992 6.546617 0.000000 2.117199 2.742106 6.793610 5.673383 3.958284 6.582381 5.745515 4.898309 5.075489 4.125437 5.379320 3.889549 5.200216 4.489812 2.702958 1.105289 2.199138 5.845128 6.781158 5.010678 5.963126 4.149440 6.209044 4.316167 3.747600 5.935963 4.798501 1.791888 0.000000 2.670976 4.702432 7.133024 6.785051 4.783814 7.283723 7.220048 6.384742 6.192749 6.025001 6.403367 5.682149 6.081049 5.714342 4.001144 2.178361 1.103333 7.604474 8.148831 6.515945 6.838893 6.325860 6.973255 4.570028 5.760684 6.445850 5.821232 3.113516 2.546641 0.000000 2.675040 4.672118 7.393553 7.137140 4.788540 7.723133 7.773975 7.226438 6.202753 6.857360 7.497925 6.783491 7.429112 7.080693 3.991889 2.178546 1.103379 8.002575 8.772213 6.435316 6.669558 6.912264 8.024728 4.599234 6.805694 7.915991 7.328492 2.546861 3.113546 1.790366 0.000000 3.391715 4.905107 8.416702 7.782472 5.662107 8.504898 8.105086 7.293314 7.005209 6.634977 7.559818 6.247799 7.221866 6.566890 4.574589 2.164501 1.105301 8.271495 9.123781 7.075041 7.680075 6.694988 8.271429 5.678574 6.023268 7.721501 6.603479 2.548451 2.547458 1.791058 1.790938 0.000000 C11H15N3O3 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 0 222.1359999999999 AuxInfo=1/0/N:17,16,14,12,13,10,11,7,9,8,15,5,6,4,2,3,1/E:(4,5)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,13.2,15.1,16.1/rA:32OO1O1NNN2CC3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHH/rB:;;;;s3s4;s4;s7;s4s5;s8;s8;s10;s11;s12s13;s1s2s5;s1;s16;s7;s7;s9;s9;s10;s11;s5;s12;s13;s14;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4837144 0.3769563 0.2596251 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= 8778 NPrTT= 44953 LenC2= 8004 LenP2D= 26090. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 1.08D-03 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 193 193 193 193 193 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -816.657074755841 -816.322686516964 0.334388238878 -816.810320719888 -0.487634202924 -816.970805511634 -0.160484791746 -816.909747636907 0.061057874727 -817.011203083387 -0.101455446480 -817.019250284357 -0.008047200970 -817.019742715013 -0.000492430655 -817.019915005026 -0.000172290014 -817.019918465168 -0.000003460141 -817.019991185690 -0.000072720522 -817.019988559218 0.000002626472 -817.019991671190 -0.000003111972 -817.019991678932 -0.000000007742 -817.019991732926 -0.000000053995 -817.019991742369 -0.000000009443 -817.019991742847 -0.000000000477 -817.019991742895 -0.000000000048 -817.019991742908 -0.000000000014 -817.019991743 19 8.132213300470e+02 -4.332465826283e+03 1.490025203763e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216996. IVT= 141746 IEndB= 141746 NGot= 4160749568 MDV= 3958592773 LenX= 3958592773 LenY= 3958552332 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= 20100 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749044 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084733. 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= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.72D-15 1.01D-09 XBig12= 2.65D+02 6.62D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.72D-15 1.01D-09 XBig12= 1.40D+02 2.54D+00. 96 vectors produced by pass 2 Test12= 8.72D-15 1.01D-09 XBig12= 5.34D-01 8.53D-02. 96 vectors produced by pass 3 Test12= 8.72D-15 1.01D-09 XBig12= 2.54D-04 1.67D-03. 65 vectors produced by pass 4 Test12= 8.72D-15 1.01D-09 XBig12= 4.33D-08 1.72D-05. 6 vectors produced by pass 5 Test12= 8.72D-15 1.01D-09 XBig12= 2.46D-12 1.67D-07. 2 vectors produced by pass 6 Test12= 8.72D-15 1.01D-09 XBig12= 5.94D-16 1.78D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 457 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 144.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.478 -27.765 153.109 -11.946 1.923 134.868 231.863 -65.227 273.251 -44.089 32.565 307.413 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1469.300S 2017-05-16T06:32:49.000+02:00 -18.80213 -18.78105 -18.75086 -14.11449 -14.07294 -14.03847 -10.04998 -9.98716 -9.95759 -9.95612 -9.92270 -9.91188 -9.91126 -9.91064 -9.90995 -9.90971 -9.89654 -1.04413 -1.01075 -0.92981 -0.89369 -0.85286 -0.78253 -0.71529 -0.70917 -0.68193 -0.67814 -0.64933 -0.58975 -0.55314 -0.55132 -0.54288 -0.53094 -0.50220 -0.47350 -0.46638 -0.45631 -0.44544 -0.43538 -0.41907 -0.41269 -0.40080 -0.39125 -0.38299 -0.37815 -0.37563 -0.36891 -0.36181 -0.35726 -0.35046 -0.32889 -0.32603 -0.32029 -0.31277 -0.30720 -0.30249 -0.25270 -0.25068 -0.23454 -0.23303 -0.22938 -0.22702 -0.19090 -0.10040 -0.04665 -0.04167 -0.01451 0.04784 0.06770 0.07793 0.08007 0.08557 0.09315 0.10131 0.10303 0.11016 0.11338 0.12647 0.12847 0.13754 0.14682 0.15031 0.15846 0.16179 0.16923 0.17242 0.17703 0.18130 0.18600 0.18946 0.19246 0.21262 0.22169 0.22503 0.23391 0.24559 0.25907 0.26452 0.26880 0.27541 0.28633 0.29015 0.29506 0.30432 0.31491 0.32704 0.32940 0.33308 0.34063 0.34745 0.36037 0.36958 0.37063 0.37453 0.38072 0.38527 0.39956 0.40926 0.41534 0.42456 0.44056 0.44572 0.45376 0.45914 0.48008 0.49087 0.49746 0.50167 0.52706 0.55497 0.57233 0.58117 0.60140 0.60541 0.62116 0.62636 0.64028 0.66391 0.66880 0.69233 0.70437 0.72272 0.74527 0.75479 0.77953 0.78325 0.81309 0.84357 0.85607 0.86664 0.87835 0.88079 0.90684 0.91124 0.92484 0.94101 0.95232 0.96149 0.98128 1.00016 1.02143 1.02645 1.04773 1.06879 1.07413 1.08034 1.08885 1.10722 1.11588 1.14729 1.16878 1.18083 1.24243 1.25582 1.27582 1.31283 1.34372 1.39419 1.48136 1.50953 1.68092 1.69641 1.71103 22.29121 22.36016 22.48718 22.50716 22.53102 22.55139 22.60915 22.61741 22.65289 22.67160 22.77189 31.28986 31.43667 31.48445 41.48948 41.51251 41.54429 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 O O O N N N C 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 -0.291019 -0.308764 -0.280772 -0.036863 -0.332651 0.063983 -0.559519 0.485182 -0.427058 -0.370047 -0.367896 -0.239988 -0.223238 -0.238254 0.346451 -0.220348 -0.673480 0.226715 0.246808 0.255235 0.276952 0.251267 0.252874 0.344872 0.231047 0.228055 0.229569 0.227998 0.229616 0.232223 0.230003 0.211048 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O N N N C C C C C C C C C C C -0.291019 -0.308764 -0.280772 -0.036863 0.012221 0.063983 -0.085996 0.485182 0.105129 -0.118780 -0.115023 -0.008940 0.004817 -0.008685 0.346451 0.237267 -0.000206 0.00000 -8.06239909e-01 7.43136844e-01 4.59971937e-01 1.46478380e+02 -2.77650054e+01 1.53109178e+02 -1.19457649e+01 1.92336987e+00 1.34868054e+02 -9.4629 -1.8897 -0.0007 -0.0004 0.0004 1.6354 10.4925 15.2336 37.4135 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 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 8.9533 14.6975 37.3859 47.1589 51.1432 64.3205 93.9498 121.3631 130.7452 177.1482 218.3012 247.7571 258.5611 296.2732 316.6470 341.3623 367.8145 389.4402 404.0145 424.2623 467.3553 549.8546 584.7981 615.6811 629.5894 647.3287 682.3091 704.1708 704.7171 762.0342 802.2425 808.4638 822.7681 831.5670 852.1529 900.8646 912.1697 928.8723 977.0251 988.5855 991.8487 997.6811 1026.9325 1028.4033 1065.7604 1099.9477 1110.5517 1129.2957 1139.3680 1173.0403 1175.3881 1191.6919 1199.7429 1208.9693 1250.3206 1269.7457 1320.0971 1332.8088 1345.8168 1347.7691 1359.9669 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