Gaussian 09 GINC-KIMIK2125 CBGUSER 000035656 EM64L-G09RevD.01 5-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 257.65519999999987 0 1 AuxInfo=1/0/N:14,13,10,9,8,7,12,11,17,16,15,1,6,5,4,3,2/CRV:9.3,10.3,11.3,13.2,14.2,15.2/rA:35ClSON2N2N2CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s2s7;s3s8;s9;s10;s2s4s5;s3s4s6;s1s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30567.inp" -scrdir="/scratch/" chk=000035656.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 000035656 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 35 32 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 1 1 1 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 3 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 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 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 R34 R35 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 17 11 15 12 16 15 16 15 17 16 17 9 11 18 19 10 12 20 21 13 22 23 14 24 25 26 27 28 29 30 31 32 33 34 35 1.7079 1.8153 1.7809 1.421 1.3708 1.3429 1.3448 1.3428 1.3427 1.3448 1.3428 1.5311 1.5285 1.0974 1.0974 1.5261 1.5221 1.0973 1.0973 1.5213 1.0949 1.0963 1.5202 1.0963 1.0962 1.0957 1.0956 1.0974 1.0972 1.0946 1.0947 1.0947 1.0948 1.0947 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 15 15 16 9 9 9 11 11 18 10 10 10 12 12 20 7 7 7 13 13 22 8 8 8 14 14 24 2 2 2 7 7 26 3 3 3 8 8 28 9 9 9 30 30 31 10 10 10 33 33 34 2 2 4 3 3 4 1 1 5 2 3 4 5 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 15 16 16 17 17 11 18 19 18 19 19 12 20 21 20 21 21 13 22 23 22 23 23 14 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 4 5 5 4 6 6 5 6 6 101.7724 116.8193 113.5391 113.3758 113.5388 113.6883 108.9666 109.692 108.0526 109.8031 106.3622 111.6689 110.2262 110.2717 109.2374 109.4344 105.8285 111.3126 110.9356 109.8035 108.2718 109.069 107.3403 111.5034 109.8893 109.8618 109.0346 109.2347 107.2139 112.9966 109.2096 108.87 109.1272 108.5222 107.9933 108.8419 110.0411 109.8735 109.2841 109.4472 109.3366 110.2619 111.027 110.985 108.0447 108.0962 108.3194 111.013 110.9873 110.2691 108.3068 108.0725 108.0858 116.7018 116.676 126.6222 116.8505 116.8563 126.2931 116.6661 116.7029 126.631 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 11 11 16 16 16 12 12 16 16 15 15 17 17 15 15 17 17 16 16 11 11 11 18 18 18 19 19 19 9 9 9 18 18 18 19 19 19 12 12 12 20 20 20 21 21 21 10 10 10 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 11 11 11 15 15 12 12 12 16 16 15 15 16 16 15 15 17 17 16 16 17 17 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 7 26 27 4 5 8 28 29 4 6 2 5 3 6 2 4 1 6 3 4 1 5 13 22 23 13 22 23 13 22 23 2 26 27 2 26 27 2 26 27 14 24 25 14 24 25 14 24 25 3 28 29 3 28 29 3 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 35 -179.995 58.3491 -59.3474 0.0006 -179.9933 -179.1879 -59.4573 60.9828 -0.0003 -179.9966 179.9892 -0.0177 -179.9915 0.0044 -179.9817 0.0251 179.9976 -0.021 179.9949 -0.001 179.9915 0.0101 -175.8511 63.5127 -54.9726 -55.2798 -175.9161 65.5986 60.7848 -59.8514 -178.3367 -61.9213 59.7811 177.2333 176.9947 -61.303 56.1493 61.3822 -176.9155 -59.4632 178.2358 57.2177 -60.5124 56.6196 -64.3985 177.8714 -59.8655 179.1164 61.3863 -179.3511 60.4491 -59.2576 -57.1651 -177.3649 62.9284 58.269 -61.9308 178.3625 179.959 60.2463 -60.291 -57.8511 -177.5638 61.8989 58.6508 -61.0619 178.4008 -60.3355 60.1781 179.9213 61.1799 -178.3064 -58.5632 178.0483 -61.438 58.3052 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 210 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 35 35 35 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= 10731 NPrTT= 52412 LenC2= 8939 LenP2D= 27239. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.38D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00221 0.00276 0.00367 0.00391 0.00461 0.00480 0.00496 0.01162 0.01354 0.02075 0.02103 0.02424 0.02444 0.02448 0.03209 0.03376 0.03591 0.03648 0.03708 0.04452 0.04798 0.04882 0.04907 0.04928 0.05101 0.05374 0.05488 0.05561 0.05570 0.05587 0.05619 0.05890 0.08187 0.08314 0.08371 0.08678 0.10506 0.11384 0.12086 0.12152 0.12190 0.12461 0.13524 0.13640 0.15955 0.15993 0.15999 0.16000 0.16010 0.16096 0.16644 0.21582 0.21893 0.21937 0.21973 0.22074 0.22306 0.24131 0.24854 0.24999 0.25002 0.25011 0.25257 0.25832 0.27412 0.29215 0.29345 0.29565 0.29927 0.30243 0.30297 0.31708 0.33589 0.33700 0.33964 0.33982 0.33985 0.34030 0.34071 0.34093 0.34100 0.34181 0.34201 0.34221 0.34259 0.34269 0.34272 0.34277 0.34294 0.34295 0.36052 0.37569 0.49559 0.51712 0.53458 0.56096 0.56487 0.57206 0.59747 RFO step: Lambda=-1.55638040D-07. 1 2 3 0.00171485 0.00000267 0.00000000 0.00000074 0.00000003 0.00000003 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 R34 R35 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 3.41393 3.60276 3.39477 2.83121 2.57276 2.58290 2.58283 2.59437 2.55397 2.59191 2.54807 2.92296 2.90533 2.09707 2.09456 2.92450 2.88629 2.09097 2.09090 2.91656 2.09269 2.09554 2.91748 2.09569 2.09597 2.08258 2.08169 2.08917 2.08929 2.08799 2.09105 2.09066 2.08979 2.08975 2.08812 1.76306 2.05854 2.00400 1.98476 1.97727 1.99827 1.90059 1.91747 1.86793 1.92094 1.85224 1.94715 1.91814 1.91758 1.90683 1.90622 1.86608 1.96022 1.91455 1.90304 1.91328 1.91460 1.85516 1.95722 1.91246 1.91253 1.91090 1.90971 1.85839 1.90839 1.86910 1.86064 1.95943 1.96123 1.90021 1.85588 1.89317 1.89182 1.96289 1.96341 1.89408 1.94203 1.93968 1.93889 1.88123 1.87976 1.87948 1.93748 1.93662 1.94304 1.87924 1.88238 1.88251 2.09747 2.00666 2.17905 2.09161 2.00230 2.18927 2.02470 2.02646 2.23202 3.11141 0.98427 -1.04755 -0.01516 3.13013 -3.12195 -1.00698 1.04637 -0.00074 3.13898 -3.13430 0.00321 3.13658 -0.00292 3.13646 -0.00124 3.13950 -0.00144 -3.13891 0.00069 -3.13924 0.00169 -3.07343 1.07745 -0.94753 -0.98365 -3.11596 1.14224 1.03806 -1.09424 -3.11922 -1.15809 0.91371 3.06271 3.01716 -1.19422 0.95479 1.01176 3.08356 -1.05062 -3.13409 1.02332 -1.00978 1.03128 -1.09450 -3.12760 -1.01742 3.13999 1.10689 -3.13945 1.07406 -1.07113 -1.01508 -3.08475 1.05325 1.02048 -1.04919 3.08880 3.13773 1.04110 -1.05122 -1.01243 -3.10906 1.08181 1.01843 -1.07819 3.11268 -1.04525 1.04380 3.14066 1.08142 -3.11272 -1.01586 3.11202 -1.08213 1.01473 0.00004 0.00000 0.00001 0.00002 -0.00002 0.00003 0.00005 0.00008 0.00006 0.00009 0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00005 -0.00007 -0.00006 0.00000 -0.00002 0.00003 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00004 -0.00008 0.00003 0.00005 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00003 -0.00001 -0.00002 0.00004 -0.00001 0.00003 0.00003 -0.00004 0.00003 0.00000 0.00004 -0.00003 -0.00005 0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00023 0.00013 -0.00002 -0.00005 -0.00005 0.00005 0.00008 0.00002 -0.00002 0.00007 -0.00004 -0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00004 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00004 -0.00001 -0.00002 -0.00003 -0.00002 0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 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-0.00031 -0.00028 -0.00025 0.00031 0.00029 0.00031 0.00032 0.00031 0.00033 0.00029 0.00028 0.00030 -0.00023 -0.00023 -0.00023 -0.00021 -0.00022 -0.00021 -0.00022 -0.00022 -0.00022 -0.00013 -0.00006 0.00007 0.00018 0.00003 0.00000 -0.00001 0.00011 0.00010 0.00006 0.00009 0.00004 0.00001 0.00004 0.00002 -0.00001 0.00004 -0.00001 0.00000 0.00009 0.00002 0.00002 0.00011 0.00002 0.00004 0.00002 0.00005 0.00000 0.00003 0.00002 0.00002 0.00001 0.00003 0.00002 0.00001 -0.00008 -0.00019 -0.00008 0.00002 0.00001 0.00007 0.00003 0.00001 -0.00008 -0.00005 0.00001 -0.00001 -0.00002 0.00000 -0.00005 -0.00002 0.00010 -0.00003 -0.00006 -0.00001 0.00011 0.00002 -0.00004 0.00001 -0.00008 0.00000 0.00008 0.00001 -0.00002 -0.00001 0.00004 0.00008 0.00001 -0.00002 -0.00008 0.00001 -0.00004 -0.00011 0.00011 0.00009 -0.00008 0.00003 -0.00003 -0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00005 0.00004 -0.00001 0.00001 0.00003 0.00000 -0.00005 0.00005 -0.00014 0.00005 0.00009 0.00006 0.00004 -0.00010 0.00059 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-0.00029 -0.00033 -0.00024 0.00035 0.00029 0.00032 0.00033 0.00027 0.00030 0.00035 0.00028 0.00031 3.41404 3.60283 3.39481 2.83134 2.57274 2.58295 2.58290 2.59449 2.55405 2.59204 2.54812 2.92298 2.90532 2.09709 2.09455 2.92446 2.88629 2.09094 2.09087 2.91662 2.09270 2.09554 2.91755 2.09570 2.09599 2.08258 2.08172 2.08918 2.08932 2.08798 2.09105 2.09064 2.08979 2.08975 2.08811 1.76294 2.05836 2.00387 1.98475 1.97722 1.99835 1.90061 1.91752 1.86782 1.92084 1.85229 1.94712 1.91812 1.91758 1.90677 1.90620 1.86622 1.96020 1.91449 1.90302 1.91339 1.91465 1.85509 1.95726 1.91239 1.91250 1.91097 1.90974 1.85835 1.90834 1.86909 1.86063 1.95948 1.96122 1.90024 1.85591 1.89307 1.89174 1.96305 1.96353 1.89395 1.94209 1.93964 1.93887 1.88125 1.87978 1.87945 1.93747 1.93659 1.94306 1.87921 1.88240 1.88253 2.09740 2.00665 2.17913 2.09142 2.00237 2.18939 2.02473 2.02645 2.23200 3.11327 0.98611 -1.04574 -0.01450 3.13017 -3.12143 -1.00630 1.04679 -0.00091 3.13959 -3.13446 0.00374 3.13691 -0.00347 3.13705 -0.00130 3.14015 -0.00193 -3.13965 0.00078 -3.13991 0.00217 -3.07355 1.07724 -0.94761 -0.98384 -3.11624 1.14210 1.03798 -1.09442 -3.11927 -1.15833 0.91346 3.06252 3.01692 -1.19447 0.95459 1.01156 3.08335 -1.05077 -3.13350 1.02385 -1.00915 1.03197 -1.09387 -3.12686 -1.01688 3.14047 1.10747 -3.13888 1.07464 -1.07058 -1.01459 -3.08425 1.05371 1.02109 -1.04857 3.08939 3.13744 1.04078 -1.05146 -1.01272 -3.10938 1.08157 1.01815 -1.07852 3.11243 -1.04489 1.04409 3.14098 1.08175 -3.11245 -1.01556 3.11236 -1.08184 1.01505 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000020 0.008557 0.001715 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.382227e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 2 3 3 4 4 5 5 6 6 7 7 7 7 8 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 17 11 15 12 16 15 16 15 17 16 17 9 11 18 19 10 12 20 21 13 22 23 14 24 25 26 27 28 29 30 31 32 33 34 35 1.8066 1.9065 1.7964 1.4982 1.3614 1.3668 1.3668 1.3729 1.3515 1.3716 1.3484 1.5468 1.5374 1.1097 1.1084 1.5476 1.5274 1.1065 1.1065 1.5434 1.1074 1.1089 1.5439 1.109 1.1091 1.1021 1.1016 1.1055 1.1056 1.1049 1.1065 1.1063 1.1059 1.1058 1.105 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 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 11 12 15 15 16 9 9 9 11 11 18 10 10 10 12 12 20 7 7 7 13 13 22 8 8 8 14 14 24 2 2 2 7 7 26 3 3 3 8 8 28 9 9 9 30 30 31 10 10 10 33 33 34 2 2 4 3 3 4 1 1 5 2 3 4 5 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 15 16 16 17 17 11 18 19 18 19 19 12 20 21 20 21 21 13 22 23 22 23 23 14 24 25 24 25 25 7 26 27 26 27 27 8 28 29 28 29 29 30 31 32 31 32 32 33 34 35 34 35 35 4 5 5 4 6 6 5 6 6 101.0158 117.9457 114.8207 113.7184 113.2891 114.4923 108.896 109.8631 107.0244 110.062 106.1256 111.5635 109.9013 109.8691 109.2533 109.2185 106.9187 112.3126 109.6956 109.036 109.6227 109.6987 106.2931 112.1406 109.5761 109.5798 109.4863 109.4181 106.478 109.3426 107.0914 106.6068 112.2672 112.3702 108.874 106.3339 108.4705 108.3935 112.4653 112.4954 108.5231 111.2703 111.1356 111.0903 107.7865 107.7025 107.6864 111.0096 110.9603 111.3281 107.6725 107.8525 107.8596 120.1765 114.973 124.8502 119.8403 114.7236 125.4361 116.007 116.1078 127.8852 -DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 15 15 15 11 11 16 16 16 12 12 16 16 15 15 17 17 15 15 17 17 16 16 11 11 11 18 18 18 19 19 19 9 9 9 18 18 18 19 19 19 12 12 12 20 20 20 21 21 21 10 10 10 20 20 20 21 21 21 7 7 7 22 22 22 23 23 23 8 8 8 24 24 24 25 25 2 2 2 2 2 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 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 11 11 11 15 15 12 12 12 16 16 15 15 16 16 15 15 17 17 16 16 17 17 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 7 26 27 4 5 8 28 29 4 6 2 5 3 6 2 4 1 6 3 4 1 5 13 22 23 13 22 23 13 22 23 2 26 27 2 26 27 2 26 27 14 24 25 14 24 25 14 24 25 3 28 29 3 28 29 3 28 29 30 31 32 30 31 32 30 31 32 33 34 35 33 34 35 33 34 178.2707 56.3947 -60.0202 -0.8684 179.3432 -178.8747 -57.6958 59.9527 -0.0424 179.8501 -179.5822 0.184 179.7126 -0.1675 179.7059 -0.0712 179.88 -0.0823 -179.8461 0.0395 -179.8653 0.097 -176.0945 61.7334 -54.2896 -56.3592 -178.5313 65.4458 59.4767 -62.6954 -178.7184 -66.3539 52.3519 175.4806 172.8707 -68.4236 54.7052 57.9694 176.6751 -60.1962 -179.57 58.6321 -57.856 59.0879 -62.71 -179.1982 -58.2938 179.9082 63.4201 -179.8775 61.5393 -61.3712 -58.1598 -176.743 60.3466 58.469 -60.1142 176.9753 179.7785 59.6505 -60.2303 -58.008 -178.136 61.9832 58.352 -61.776 178.3432 -59.8882 59.8051 179.9464 61.961 -178.3456 -58.2043 178.3053 -62.0013 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 257.65519999999987 AuxInfo=1/0/N:14,13,10,9,8,7,12,11,17,16,15,1,6,5,4,3,2/CRV:9.3,10.3,11.3,13.2,14.2,15.2/rA:35ClSON2N2N2CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s2s7;s3s8;s9;s10;s2s4s5;s3s4s6;s1s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.265285 0.000000 4.917472 4.981991 0.000000 4.389044 2.669112 2.313664 0.000000 2.603515 2.668686 4.056359 2.399590 0.000000 2.604098 4.462060 2.313697 2.399568 2.399513 0.000000 7.964667 2.792794 6.286878 4.342966 5.367833 6.663110 0.000000 7.303736 6.558131 2.394385 4.129133 6.294133 4.703492 6.956791 0.000000 8.383469 3.269746 7.163609 5.148699 5.824783 7.336252 1.531081 7.930545 0.000000 8.655653 7.118666 3.756168 5.023003 7.356432 6.055406 6.907723 1.526056 7.906452 0.000000 6.607442 1.815336 4.813005 2.814547 4.055594 5.149077 1.528476 5.742885 2.561419 5.949356 0.000000 6.176447 5.047751 1.420993 2.620253 4.865630 3.598888 5.686998 1.522106 6.652172 2.522106 4.361302 0.000000 9.850317 4.678200 8.574856 6.610366 7.286516 8.836493 2.520288 9.143365 1.521333 8.937346 3.899327 7.950120 0.000000 9.817170 8.632057 4.912077 6.459167 8.737469 7.219653 8.373040 2.518036 9.359323 1.520174 7.461928 3.872789 10.330849 0.000000 3.819887 1.780868 3.503515 1.342908 1.342826 2.681192 4.198840 5.467704 4.809233 6.348767 2.790359 3.962714 6.287982 7.797309 0.000000 3.823435 3.893307 1.370832 1.344823 2.685527 1.344778 5.676604 3.674556 6.462158 4.893684 4.148943 2.378265 7.933545 6.171953 2.248215 0.000000 1.707921 3.889734 3.503441 2.681124 1.342723 1.342819 6.443094 5.885538 6.976588 7.141632 5.017391 4.625446 8.467596 8.397974 2.244289 2.248099 0.000000 8.746715 3.742769 6.469491 4.804416 6.185233 7.195408 1.097409 6.750616 2.154233 6.466897 2.140127 5.646177 2.714266 7.864747 4.929968 6.079267 7.151168 0.000000 8.168370 3.002523 6.834884 4.823350 5.588927 7.051534 1.097430 7.598893 2.163546 7.577111 2.162673 6.308572 2.769113 9.034028 4.526279 6.148432 6.725667 1.757043 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1.10814 0.95082 0.90412 0.17915 -0.08307 0.28027 1.17426 0.81420 0.72315 0.61543 0.87222 0.89588 0.90594 0.07652 0.15136 0.13984 1.17424 0.81418 0.72566 0.60680 0.87290 0.87618 0.93788 0.09676 0.07141 0.21087 1.17425 0.81430 0.72645 0.58757 0.88022 0.91096 0.88711 0.07781 0.14644 0.13721 1.17424 0.81430 0.72571 0.58734 0.88910 0.86386 0.92676 0.10528 0.08126 0.18225 1.17425 0.81414 0.72053 0.76787 0.92717 0.79303 0.96411 0.12610 0.06895 0.32521 1.17433 0.81414 0.74983 0.59062 0.95236 0.68919 0.97970 0.09834 0.01131 0.21268 1.17422 0.81435 0.72651 0.67228 0.89814 0.90074 0.92531 0.16999 0.17844 0.22706 1.17421 0.81435 0.72669 0.67208 0.88027 0.91732 0.92709 0.14338 0.20793 0.22720 1.17436 0.81418 0.78137 0.47721 0.90600 0.89640 0.78218 0.09883 0.15356 0.23171 1.17434 0.81422 0.79111 0.21739 0.85127 0.89176 0.80281 0.13263 0.06211 0.17582 1.17431 0.81421 0.77996 0.46462 0.90412 0.87302 0.80869 0.30476 0.01871 0.22222 0.51577 0.27289 0.51610 0.26698 0.51563 0.26983 0.51575 0.26847 0.51816 0.26045 0.51834 0.28305 0.51881 0.28385 0.51883 0.28216 0.51135 0.21627 0.51253 0.20053 0.51749 0.26896 0.51762 0.26884 0.51524 0.26077 0.51545 0.27719 0.51506 0.27104 0.51490 0.26961 0.51496 0.26964 0.51563 0.26399 0.5147 -5.8447 0.2669 5.8734 -119.5180 -123.3856 -114.8879 1.1886 -0.9625 0.0566 -0.2542 -4.1218 4.3760 1.1886 -0.9625 0.0566 -38.7397 -89.4750 -2.8189 -20.3187 -63.5700 1.2688 -21.1991 -17.0965 -0.0339 -3.4518 -5865.7079 -4948.5027 -228.7039 18.7898 -23.2821 -3.2256 8.6342 -9.7638 10.2758 -1865.3695 -998.1972 -851.3014 5.3454 -10.5608 -4.2870 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 0 257.65519999999987 AuxInfo=1/0/N:14,13,10,9,8,7,12,11,17,16,15,1,6,5,4,3,2/CRV:9.3,10.3,11.3,13.2,14.2,15.2/rA:35ClSON2N2N2CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s2s7;s3s8;s9;s10;s2s4s5;s3s4s6;s1s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.357498 0.000000 4.987949 5.110900 0.000000 4.506599 2.750241 2.360807 0.000000 2.689137 2.682248 4.087934 2.428482 0.000000 2.688084 4.533679 2.301467 2.433745 2.425454 0.000000 8.101204 2.817820 6.514194 4.462756 5.413409 6.792187 0.000000 7.386963 6.807781 2.421688 4.242981 6.386793 4.711665 7.370546 0.000000 8.510988 3.329115 7.328646 5.240320 5.879228 7.434000 1.546765 8.257374 0.000000 8.808113 7.486601 3.822948 5.209580 7.535641 6.120064 7.473381 1.547576 8.378668 0.000000 6.798027 1.906500 5.002145 2.930211 4.149456 5.290427 1.537433 6.054118 2.593825 6.368378 0.000000 6.352637 5.281192 1.498213 2.747110 5.002436 3.681915 6.004467 1.527361 6.898330 2.542695 4.614754 0.000000 9.965980 4.728409 8.802396 6.740095 7.336976 8.960012 2.566549 9.574841 1.543377 9.540180 3.956714 8.272067 0.000000 9.931985 9.013168 4.986063 6.653641 8.907116 7.268286 8.986953 2.565040 9.870870 1.543864 7.909679 3.919880 10.994898 0.000000 3.945300 1.796433 3.566142 1.366813 1.372879 2.738538 4.235489 5.601324 4.849448 6.567158 2.858456 4.113275 6.340728 8.019526 0.000000 3.939435 3.986152 1.361445 1.366776 2.727447 1.371579 5.822860 3.701746 6.569564 4.975862 4.287312 2.451521 8.081591 6.255388 2.303185 0.000000 1.806576 3.920235 3.499662 2.700031 1.351502 1.348383 6.515224 5.916704 7.039127 7.242818 5.125014 4.723436 8.536176 8.481438 2.281235 2.271954 0.000000 8.931080 3.790649 6.764884 4.963640 6.265777 7.377177 1.109723 7.255504 2.176174 7.130684 2.143413 6.020382 2.773201 8.593102 4.998955 6.275156 7.266908 0.000000 8.249962 2.971751 7.072733 4.940214 5.588116 7.161272 1.108396 8.051224 2.187706 8.201353 2.182056 6.659462 2.812504 9.717059 4.534603 6.292282 6.761199 1.772930 0.000000 7.368901 7.273889 2.631783 4.648146 6.622082 4.767819 8.000658 1.106493 8.997222 2.187490 6.647113 2.161413 10.323845 2.806994 5.962595 3.934137 6.024374 7.912425 8.573406 0.000000 7.358909 7.244563 2.633854 4.630831 6.602113 4.760862 7.964672 1.106457 8.695350 2.187050 6.624601 2.160937 10.051254 2.800195 5.940650 3.924946 6.010951 7.910857 8.713163 1.777962 0.000000 7.892534 2.893805 7.375384 5.159302 5.335928 7.139715 2.184808 8.597698 1.107403 8.901200 2.864083 7.167679 2.180894 10.414230 4.505356 6.453681 6.567731 3.094107 2.539868 9.297710 8.975264 0.000000 8.553159 3.692008 7.026394 5.129262 5.994764 7.302213 2.177397 7.807951 1.108913 7.882039 2.797402 6.527137 2.183000 9.331651 4.923652 6.382698 7.036340 2.535658 3.097105 8.641997 8.147570 1.773435 0.000000 9.028730 7.310838 4.137477 5.220757 7.584224 6.367104 7.091829 2.185166 8.144411 1.108994 6.072836 2.777995 9.231353 2.180747 6.538660 5.159307 7.407463 6.668693 7.727009 2.539312 3.101164 8.725825 7.763637 0.000000 9.016320 7.271780 4.135186 5.197414 7.559736 6.357747 7.039634 2.185325 7.798272 1.109142 6.037079 2.771952 8.913965 2.179976 6.510423 5.146868 7.391209 6.655041 7.870382 3.101617 2.543672 8.370415 7.198082 1.777035 0.000000 6.818082 2.466629 4.560765 2.730333 4.282017 5.089665 2.205060 5.460392 2.829908 5.747253 1.102056 4.072609 4.258635 7.271247 2.964210 3.994713 5.095797 2.562858 3.114097 6.190091 5.914746 3.168950 2.581729 5.606273 5.289579 0.000000 6.835014 2.459409 4.638149 2.791325 4.295489 5.136808 2.205976 5.560910 3.553461 5.848771 1.101584 4.164697 4.765853 7.378280 2.990078 4.056923 5.123517 2.473905 2.555096 6.029310 6.275376 3.886912 3.798750 5.413701 5.675583 1.792609 0.000000 6.565731 4.929207 2.125176 2.666924 4.971887 3.995889 5.449306 2.201257 6.168544 2.838504 4.129472 1.105542 7.537260 4.269327 3.963514 2.716742 4.876991 5.458481 6.238851 3.102204 2.535027 6.472308 5.672972 3.173101 2.613243 3.381200 3.909897 0.000000 6.578813 4.971025 2.124230 2.696486 4.999011 4.006019 5.499068 2.201677 6.588203 2.837646 4.162887 1.105605 7.897344 4.273460 3.996126 2.731164 4.894966 5.457116 6.037205 2.537538 3.102231 6.914134 6.366012 2.618781 3.161808 3.843757 3.493984 1.794769 0.000000 10.396068 5.355897 9.458437 7.403875 7.846978 9.524605 3.530267 10.271496 2.200026 10.257831 4.783575 8.979209 1.104918 11.692609 6.943019 8.710330 9.048496 3.791664 3.827049 11.072344 10.658827 2.524777 2.528866 10.033423 9.563910 4.945990 5.689236 8.170085 8.704642 0.000000 10.659509 5.383441 8.997977 7.093871 7.997952 9.419749 2.831843 9.493885 2.199551 9.281631 4.251973 8.292866 1.106537 10.681157 6.887419 8.422968 9.132182 2.582284 3.176816 10.265216 10.012174 3.108228 2.549628 8.922027 8.618158 4.468518 4.921539 7.550175 7.882325 1.786680 0.000000 10.130915 4.864683 9.272423 7.113258 7.510892 9.290898 2.835625 10.155435 2.198820 10.165092 4.294132 8.806960 1.106327 11.643186 6.590312 8.474705 8.771163 3.134270 2.629690 10.824206 10.699025 2.548270 3.109711 9.774131 9.623756 4.832274 4.987611 8.169916 8.331664 1.785555 1.786678 0.000000 9.968667 9.411545 5.136649 6.962711 9.124941 7.353244 9.541341 2.829181 10.528230 2.197882 8.407015 4.246917 11.680191 1.105868 8.320753 6.442034 8.605826 9.180364 10.185896 2.619105 3.159668 11.033607 10.068778 2.545876 3.106558 7.867544 7.771841 4.831356 4.493336 12.429250 11.395165 12.259452 0.000000 9.955239 9.379131 5.132841 6.943145 9.102371 7.343027 9.500833 2.827762 10.259902 2.197242 8.379371 4.241168 11.428305 1.105847 8.296423 6.429988 8.589643 9.169007 10.293986 3.168352 2.610169 10.751619 9.635760 3.106615 2.544438 7.642309 7.955691 4.480080 4.829949 12.050098 11.156387 12.137798 1.785592 0.000000 10.915484 9.598762 5.936296 7.406191 9.735624 8.235383 9.262603 3.530031 10.138511 2.201237 8.326624 4.737411 11.148514 1.104987 8.759418 7.149769 9.405312 8.746868 10.004233 3.822522 3.816963 10.777477 9.583537 2.526054 2.524667 7.692082 7.796479 4.962645 4.966019 11.847926 10.729597 11.813453 1.786944 1.787010 0.000000 0.2641645 0.2138241 0.1203637 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= 204 207 207 207 207 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10731 NPrTT= 52412 LenC2= 8796 LenP2D= 26682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.83D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 203 204 206 207 207 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1526.06109434677 -1526.11709939796 -0.056005051193 -1526.46069526465 -0.343595866687 -1526.46726323309 -0.006567968449 -1526.48892525161 -0.021662018511 -1526.49094928001 -0.002024028401 -1526.49107509542 -0.000125815409 -1526.49109592680 -0.000020831384 -1526.49125551178 -0.000159584978 -1526.49125536345 0.000000148328 -1526.49125580835 -0.000000444905 -1526.49125601649 -0.000000208136 -1526.49125606012 -0.000000043625 -1526.49125606112 -0.000000001006 -1526.49125606128 -0.000000000155 -1526.49125606126 0.000000000014 -1526.49125606127 -0.000000000005 -1526.49125606 17 1.522117647988e+03 -6.416991774010e+03 1.957404832829e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082133. IVT= 169580 IEndB= 169580 NGot= 4160749568 MDV= 3854212108 LenX= 3854212108 LenY= 3854162383 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.02494643e-01 -2.29949181e+00 1.04994827e-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 35 17 16 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 1 1 1 -0.003628428 0.043592059 -0.002940811 0.022562812 0.024204040 0.000484629 -0.006362435 0.040005293 -0.003211292 -0.003193627 -0.007965243 0.000262423 0.009472820 0.012904652 0.000117636 -0.013858802 0.007416972 -0.001673891 0.004025291 0.009874084 -0.002320116 -0.000784792 0.008229160 -0.000109668 0.001177017 -0.002453997 0.002427190 0.000021177 0.002246904 -0.000057821 -0.011409924 -0.028372288 0.003157433 -0.003377388 -0.034140429 0.001193085 0.003964297 -0.001861066 -0.002794452 -0.001904631 -0.005069648 -0.000031162 0.022155565 -0.018087405 0.003350864 -0.019483253 -0.018078101 -0.000754443 -0.000567279 -0.021228209 0.001184452 -0.003878661 -0.005776320 0.000438769 0.004021597 0.000994647 0.006104192 -0.003594966 0.001571280 0.005563103 -0.002215626 0.000931850 -0.006297663 -0.000229672 0.008405393 -0.000806108 -0.004776315 0.000537683 -0.006490743 0.005079183 -0.001685218 0.006374677 0.005896160 -0.002650561 -0.005107016 -0.004237187 0.001034298 -0.003699357 -0.005754019 0.001922915 0.002198334 0.006898103 -0.001863467 -0.002159274 0.006085068 -0.001773860 0.003869482 0.005927966 -0.001241331 -0.004297172 -0.001344332 -0.007480776 0.000662627 0.004191148 0.000278439 0.005981225 -0.004911783 0.001877164 0.004624020 -0.004302432 0.001071921 -0.005585389 -0.001662651 -0.007370836 0.000342238 0.043592059 0.010047592 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1526.50789116566 -1526.50793510522 -0.000043939566 -1526.50793496687 0.000000138357 -1526.50793519764 -0.000000230776 -1526.50793521887 -0.000000021229 -1526.50793522268 -0.000000003812 -1526.50793522279 -0.000000000106 -1526.50793522283 -0.000000000037 -1526.50793522 8 1.520982903495e+03 -6.356383151011e+03 1.927924922229e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=312082133. IVT= 169580 IEndB= 169580 NGot= 4160749568 MDV= 3854212108 LenX= 3854212108 LenY= 3854162383 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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-0.07653 0.15951 -0.15637 -0.13830 -0.03320 -0.01205 0.00659 -0.20885 -0.06436 -0.00125 0.09519 0.00967 -0.23580 0.02252 -0.02413 -0.78835 0.57769 0.17495 0.17437 -0.88407 0.39795 -0.20923 -0.31184 -0.16853 0.23726 0.11298 0.00709 -0.16842 0.01659 -0.39877 1.93201 -0.02019 0.27811 0.17145 0.19038 0.23417 0.04147 0.04986 -0.99908 1.52177 0.05574 0.20609 0.19988 -0.04691 -0.04490 0.01454 -0.01141 0.07455 -0.08046 0.18407 -0.00245 -0.00316 -0.00593 -0.00002 -0.00155 -0.00110 -0.01432 0.00345 0.00469 0.02230 -0.00416 -0.06819 0.03313 0.04495 -0.00905 -0.09757 0.05020 -0.03941 0.02130 0.00068 0.00331 0.00550 0.01157 -0.00292 0.00058 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 S 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 33 H 1S 2S 34 H 1S 2S 35 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 S 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S 0.74386 1.22398 0.97512 1.00949 1.10041 0.90466 1.80415 1.78161 1.80126 0.22681 0.22878 0.22770 0.94577 0.65539 0.90105 0.95178 0.54742 0.94850 0.74109 1.22727 0.97870 1.00669 1.09288 0.84668 1.79401 1.79172 1.80878 0.21122 0.21146 0.20929 0.64688 0.61976 0.83075 0.45807 0.35864 0.87031 1.13237 0.85928 0.95540 0.88015 1.14196 1.01982 1.26334 0.31690 0.18490 0.43763 1.15967 0.83038 0.87956 0.72797 0.90619 1.13993 0.91171 -0.12854 0.28167 0.32343 1.15974 0.83031 0.88865 0.72867 1.06255 0.98016 0.89235 0.10640 -0.01842 0.28132 1.15974 0.83030 0.89055 0.72867 1.10245 0.93424 0.89998 0.18056 -0.07713 0.28589 1.17429 0.81424 0.72213 0.62963 0.86147 0.89902 0.89692 0.07059 0.16996 0.12829 1.17427 0.81422 0.72531 0.61857 0.86127 0.87286 0.93630 0.08176 0.07873 0.20751 1.17430 0.81432 0.72518 0.60400 0.87008 0.91000 0.87288 0.07255 0.15941 0.12814 1.17430 0.81432 0.72369 0.60873 0.87879 0.85314 0.91971 0.10337 0.09010 0.17857 1.17438 0.81413 0.72342 0.77721 0.91872 0.74682 0.95926 0.11503 0.10043 0.30869 1.17446 0.81410 0.75157 0.62311 0.94930 0.64558 0.97457 0.09954 0.02941 0.21258 1.17426 0.81438 0.72489 0.68643 0.88318 0.89870 0.91965 0.16023 0.18995 0.22975 1.17426 0.81437 0.72501 0.68646 0.86717 0.91405 0.92047 0.14050 0.21483 0.22767 1.17446 0.81420 0.78093 0.50148 0.89476 0.87457 0.77113 0.08460 0.15056 0.23624 1.17440 0.81424 0.79188 0.23060 0.84673 0.87875 0.79460 0.12456 0.06484 0.18172 1.17442 0.81426 0.77268 0.50502 0.89240 0.83957 0.79312 0.28886 0.02163 0.22069 0.51058 0.27905 0.51088 0.27281 0.51102 0.27283 0.51104 0.27360 0.51294 0.26921 0.51333 0.29231 0.51369 0.29044 0.51364 0.29128 0.50835 0.22080 0.50972 0.20713 0.51284 0.26380 0.51295 0.26341 0.51071 0.26682 0.51058 0.28309 0.51034 0.27694 0.51043 0.27510 0.51045 0.27524 0.51099 0.26966 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 35 Cl S 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 H H H 0.022252 0.295798 -0.191751 -0.031979 0.088263 0.064762 -0.366537 -0.370791 -0.330849 -0.344734 -0.638089 -0.274231 -0.681423 -0.684786 -0.282935 0.097676 -0.322649 0.210366 0.216309 0.216143 0.215360 0.217853 0.194358 0.195877 0.195079 0.270848 0.283153 0.223361 0.223637 0.222478 0.206322 0.212728 0.214473 0.214308 0.219351 0.00000 1.87415298e-01 -2.76674345e+00 1.66538498e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4764 -7.0324 0.4233 7.0612 -115.4505 -126.4911 -115.4218 2.0023 -0.7576 0.1262 3.6706 -7.3700 3.6993 2.0023 -0.7576 0.1262 -43.3253 -107.4244 -2.6655 -21.7941 -71.7945 2.1308 -22.3025 -16.9296 1.2329 -3.6761 -6432.3012 -4966.3742 -245.1577 -12.9821 -30.9954 -29.3804 15.0587 -18.2927 15.7139 -1929.9891 -1110.5903 -849.1264 7.6916 -12.4670 -16.9441 0 -1526.5079352 7.851E-9 3.114E-5 2.7290177,-5.4793782,2.7503605,1.4886306,-0.5632701,0.0938145 C01 [X(C11H18Cl1N3O1S1)] 0.1874153 -2.7667434 0.1665385 @ -0.000005014 0.000032964 -0.000024321 0.000025352 -0.000001347 0.000017329 0.000005897 0.000025044 0.000052314 0.000011233 -0.000140939 0.000081847 0.000064222 0.000055595 -0.000013606 -0.000059287 0.000079722 -0.000006394 0.000032144 0.000010428 0.000002553 -0.000039591 0.000011609 -0.000002927 0.000011087 -0.000012135 -0.000004148 -0.000005505 0.000016388 0.000003911 -0.000023046 -0.000017095 -0.000006425 -0.000035754 -0.000041157 -0.000006279 0.000023824 -0.000009714 -0.000008404 -0.000018959 -0.000030941 -0.000004844 -0.000019371 -0.000021159 -0.000060386 0.000001625 -0.000015615 -0.000137584 -0.000026292 0.000003540 0.000111998 -0.000016144 0.000002222 -0.000006263 -0.000017078 0.000007237 -0.000010795 0.000026132 -0.000009078 0.000000180 0.000016860 -0.000014739 0.000010033 -0.000018263 0.000004797 -0.000004258 0.000000142 0.000015263 -0.000002431 0.000008313 0.000005858 -0.000002366 0.000010386 0.000004669 0.000001609 0.000006676 0.000005306 -0.000001069 -0.000001345 -0.000003332 0.000008760 0.000027571 0.000017809 0.000011212 0.000023350 -0.000003563 0.000002340 -0.000003814 -0.000002874 0.000005520 -0.000001678 0.000008667 0.000001448 -0.000008249 -0.000003528 -0.000010553 0.000000347 0.000004373 -0.000003936 0.000002239 0.000002798 0.000003801 0.000001989 0.000012928 0.000002134 257.65519999999987 AuxInfo=1/0/N:14,13,10,9,8,7,12,11,17,16,15,1,6,5,4,3,2/CRV:9.3,10.3,11.3,13.2,14.2,15.2/rA:35ClSON2N2N2CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s2s7;s3s8;s9;s10;s2s4s5;s3s4s6;s1s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000035656 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C11H18ClN3OS)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 257.65519999999987 0 1 AuxInfo=1/0/N:14,13,10,9,8,7,12,11,17,16,15,1,6,5,4,3,2/CRV:9.3,10.3,11.3,13.2,14.2,15.2/rA:35ClSON2N2N2CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s2s7;s3s8;s9;s10;s2s4s5;s3s4s6;s1s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14714.inp" -scrdir="/scratch/" chk=000035656-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000035656 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 35 32 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 1 1 1 34.9688527 31.9720718 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 1.0078250 1.0078250 1.0078250 3 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 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 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| 0.000151 0.000044 0.039840 0.012250 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.501609e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1380.9673428977 222 504 222 73 73 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 35 35 35 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 0 257.65519999999987 AuxInfo=1/0/N:14,13,10,9,8,7,12,11,17,16,15,1,6,5,4,3,2/CRV:9.3,10.3,11.3,13.2,14.2,15.2/rA:35ClSON2N2N2CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s2s7;s3s8;s9;s10;s2s4s5;s3s4s6;s1s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.357498 0.000000 4.987949 5.110900 0.000000 4.506600 2.750241 2.360806 0.000000 2.689137 2.682249 4.087934 2.428483 0.000000 2.688084 4.533680 2.301466 2.433746 2.425455 0.000000 8.101204 2.817819 6.514195 4.462756 5.413410 6.792187 0.000000 7.386963 6.807781 2.421689 4.242981 6.386794 4.711665 7.370547 0.000000 8.510988 3.329115 7.328646 5.240320 5.879228 7.434000 1.546765 8.257375 0.000000 8.808113 7.486601 3.822948 5.209579 7.535641 6.120064 7.473381 1.547576 8.378668 0.000000 6.798028 1.906500 5.002146 2.930212 4.149457 5.290428 1.537433 6.054119 2.593824 6.368378 0.000000 6.352637 5.281192 1.498213 2.747110 5.002436 3.681915 6.004467 1.527361 6.898330 2.542696 4.614754 0.000000 9.965980 4.728409 8.802395 6.740095 7.336976 8.960012 2.566549 9.574841 1.543377 9.540180 3.956713 8.272066 0.000000 9.931985 9.013167 4.986063 6.653640 8.907116 7.268286 8.986953 2.565040 9.870870 1.543864 7.909679 3.919880 10.994897 0.000000 3.945300 1.796433 3.566141 1.366814 1.372879 2.738539 4.235489 5.601325 4.849448 6.567158 2.858457 4.113275 6.340728 8.019526 0.000000 3.939435 3.986152 1.361445 1.366776 2.727448 1.371579 5.822861 3.701747 6.569564 4.975862 4.287312 2.451521 8.081591 6.255388 2.303185 0.000000 1.806576 3.920235 3.499662 2.700031 1.351502 1.348384 6.515224 5.916705 7.039127 7.242818 5.125014 4.723437 8.536176 8.481439 2.281235 2.271954 0.000000 8.931080 3.790648 6.764883 4.963640 6.265777 7.377177 1.109723 7.255504 2.176174 7.130683 2.143412 6.020381 2.773201 8.593101 4.998955 6.275156 7.266907 0.000000 8.249962 2.971750 7.072733 4.940214 5.588116 7.161272 1.108395 8.051224 2.187706 8.201353 2.182055 6.659462 2.812504 9.717059 4.534603 6.292282 6.761198 1.772930 0.000000 7.368902 7.273889 2.631783 4.648146 6.622082 4.767819 8.000659 1.106494 8.997222 2.187490 6.647113 2.161414 10.323845 2.806994 5.962595 3.934137 6.024374 7.912425 8.573407 0.000000 7.358909 7.244562 2.633855 4.630830 6.602113 4.760861 7.964672 1.106457 8.695349 2.187051 6.624601 2.160937 10.051253 2.800196 5.940650 3.924946 6.010951 7.910856 8.713162 1.777962 0.000000 7.892534 2.893805 7.375384 5.159302 5.335929 7.139716 2.184808 8.597698 1.107403 8.901199 2.864083 7.167679 2.180893 10.414230 4.505356 6.453681 6.567731 3.094107 2.539867 9.297710 8.975264 0.000000 8.553159 3.692008 7.026394 5.129262 5.994765 7.302213 2.177398 7.807951 1.108914 7.882038 2.797402 6.527136 2.183000 9.331651 4.923653 6.382699 7.036340 2.535659 3.097106 8.641997 8.147570 1.773435 0.000000 9.028730 7.310837 4.137478 5.220756 7.584224 6.367104 7.091829 2.185166 8.144411 1.108993 6.072836 2.777995 9.231353 2.180747 6.538660 5.159307 7.407464 6.668692 7.727009 2.539313 3.101165 8.725824 7.763637 0.000000 9.016321 7.271780 4.135186 5.197413 7.559736 6.357747 7.039634 2.185325 7.798271 1.109143 6.037078 2.771953 8.913964 2.179976 6.510424 5.146868 7.391209 6.655040 7.870381 3.101618 2.543673 8.370414 7.198081 1.777034 0.000000 6.818082 2.466629 4.560765 2.730333 4.282018 5.089665 2.205060 5.460393 2.829907 5.747253 1.102056 4.072609 4.258634 7.271247 2.964211 3.994713 5.095797 2.562857 3.114097 6.190092 5.914746 3.168950 2.581729 5.606273 5.289578 0.000000 6.835014 2.459409 4.638149 2.791325 4.295489 5.136809 2.205976 5.560911 3.553460 5.848771 1.101583 4.164697 4.765852 7.378280 2.990079 4.056923 5.123517 2.473904 2.555096 6.029311 6.275376 3.886911 3.798750 5.413701 5.675583 1.792609 0.000000 6.565732 4.929208 2.125176 2.666924 4.971888 3.995889 5.449307 2.201257 6.168544 2.838504 4.129473 1.105542 7.537261 4.269327 3.963515 2.716742 4.876992 5.458481 6.238851 3.102204 2.535026 6.472308 5.672972 3.173100 2.613242 3.381200 3.909897 0.000000 6.578814 4.971024 2.124230 2.696486 4.999011 4.006019 5.499069 2.201678 6.588203 2.837646 4.162887 1.105605 7.897344 4.273460 3.996127 2.731164 4.894967 5.457115 6.037205 2.537538 3.102231 6.914134 6.366012 2.618781 3.161808 3.843757 3.493984 1.794770 0.000000 10.396068 5.355897 9.458436 7.403875 7.846979 9.524606 3.530267 10.271496 2.200026 10.257831 4.783574 8.979209 1.104918 11.692608 6.943019 8.710331 9.048496 3.791665 3.827050 11.072344 10.658827 2.524777 2.528866 10.033422 9.563909 4.945990 5.689236 8.170086 8.704641 0.000000 10.659509 5.383440 8.997977 7.093870 7.997952 9.419749 2.831843 9.493886 2.199551 9.281630 4.251973 8.292866 1.106537 10.681156 6.887419 8.422969 9.132181 2.582284 3.176816 10.265216 10.012174 3.108227 2.549628 8.922026 8.618158 4.468518 4.921539 7.550175 7.882325 1.786680 0.000000 10.130915 4.864683 9.272422 7.113259 7.510893 9.290898 2.835624 10.155435 2.198820 10.165092 4.294131 8.806959 1.106327 11.643185 6.590312 8.474705 8.771163 3.134270 2.629690 10.824206 10.699024 2.548270 3.109711 9.774130 9.623755 4.832274 4.987611 8.169916 8.331663 1.785555 1.786678 0.000000 9.968668 9.411544 5.136650 6.962710 9.124941 7.353243 9.541341 2.829181 10.528229 2.197881 8.407015 4.246917 11.680190 1.105868 8.320753 6.442034 8.605827 9.180364 10.185895 2.619105 3.159668 11.033607 10.068778 2.545876 3.106558 7.867544 7.771841 4.831355 4.493336 12.429250 11.395165 12.259452 0.000000 9.955240 9.379131 5.132841 6.943144 9.102372 7.343027 9.500833 2.827761 10.259902 2.197243 8.379371 4.241169 11.428305 1.105847 8.296423 6.429988 8.589644 9.169006 10.293986 3.168352 2.610169 10.751620 9.635760 3.106616 2.544439 7.642310 7.955691 4.480080 4.829950 12.050098 11.156387 12.137797 1.785592 0.000000 10.915485 9.598762 5.936296 7.406191 9.735625 8.235383 9.262603 3.530031 10.138511 2.201237 8.326624 4.737411 11.148514 1.104987 8.759418 7.149769 9.405313 8.746868 10.004233 3.822523 3.816963 10.777477 9.583537 2.526054 2.524667 7.692082 7.796479 4.962645 4.966019 11.847926 10.729597 11.813453 1.786944 1.787010 0.000000 C11H18ClN3OS 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 0 257.65519999999987 AuxInfo=1/0/N:14,13,10,9,8,7,12,11,17,16,15,1,6,5,4,3,2/CRV:9.3,10.3,11.3,13.2,14.2,15.2/rA:35ClSON2N2N2CCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;;;s7;s8;s2s7;s3s8;s9;s10;s2s4s5;s3s4s6;s1s5s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2641644 0.2138241 0.1203637 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= 10731 NPrTT= 52412 LenC2= 8796 LenP2D= 26682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 222 RedAO= T EigKep= 2.83D-03 NBF= 222 NBsUse= 222 1.00D-06 EigRej= -1.00D+00 NBFU= 222 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= 207 207 207 207 207 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -1526.10086371237 -1526.12950913524 -0.028645422863 -1526.46800118631 -0.338492051077 -1526.47460646467 -0.006605278360 -1526.50487110860 -0.030264643929 -1526.50753896536 -0.002667856761 -1526.50772246455 -0.000183499181 -1526.50775756206 -0.000035097511 -1526.50776080225 -0.000003240197 -1526.50792427108 -0.000163468823 -1526.50792453000 -0.000000258927 -1526.50792439999 0.000000130018 -1526.50792464498 -0.000000244990 -1526.50792466061 -0.000000015635 -1526.50792466207 -0.000000001455 -1526.50792466213 -0.000000000060 -1526.50792466214 -0.000000000011 -1526.50792466 17 1.520982996921e+03 -6.356383246290e+03 1.927924981809e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=312082057. IVT= 169504 IEndB= 169504 NGot= 939524096 MDV= 632986712 LenX= 632986712 LenY= 632936987 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= 24753 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 939523520 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=311922988. 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= 24753 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 1.09D-14 1.00D-09 XBig12= 3.68D+02 1.23D+01. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 1.09D-14 1.00D-09 XBig12= 2.34D+02 2.58D+00. 105 vectors produced by pass 2 Test12= 1.09D-14 1.00D-09 XBig12= 1.41D+00 2.21D-01. 105 vectors produced by pass 3 Test12= 1.09D-14 1.00D-09 XBig12= 1.39D-03 6.36D-03. 61 vectors produced by pass 4 Test12= 1.09D-14 1.00D-09 XBig12= 2.25D-07 4.73D-05. 12 vectors produced by pass 5 Test12= 1.09D-14 1.00D-09 XBig12= 2.60D-11 5.46D-07. 2 vectors produced by pass 6 Test12= 1.09D-14 1.00D-09 XBig12= 9.10D-15 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 495 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.955 11.579 230.040 4.602 6.196 104.759 367.855 16.526 383.792 16.399 15.512 172.079 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1967.800S Fri May 5 12:22:04 2017 -100.71191 -88.11607 -18.82618 -14.03601 -14.03362 -14.03281 -10.05555 -10.04150 -10.02685 -9.96953 -9.94247 -9.91515 -9.90920 -9.90814 -9.90294 -9.89269 -9.89035 -9.19092 -7.71739 -7.01698 -7.00351 -7.00172 -5.74044 -5.73474 -5.72764 -1.02492 -0.96475 -0.86941 -0.85244 -0.77535 -0.75956 -0.74093 -0.71623 -0.68372 -0.66443 -0.62033 -0.60520 -0.57766 -0.56746 -0.54270 -0.53220 -0.52487 -0.49662 -0.46230 -0.44569 -0.43673 -0.42080 -0.41299 -0.40247 -0.40021 -0.39495 -0.38382 -0.36720 -0.35894 -0.35241 -0.34819 -0.33825 -0.33075 -0.32618 -0.32552 -0.31295 -0.31047 -0.30709 -0.30588 -0.29735 -0.29574 -0.28807 -0.27636 -0.26860 -0.25985 -0.24378 -0.23629 -0.22611 -0.09307 -0.08433 -0.02380 -0.01661 0.02540 0.03520 0.04145 0.07080 0.07788 0.08317 0.09703 0.10901 0.11618 0.12159 0.12910 0.13337 0.13497 0.14268 0.14642 0.15010 0.15980 0.16487 0.16772 0.17077 0.17429 0.18144 0.18194 0.18975 0.19258 0.19936 0.20821 0.21211 0.21804 0.22055 0.22778 0.23167 0.24395 0.25235 0.26101 0.26310 0.27486 0.27719 0.27845 0.28182 0.28586 0.30024 0.30159 0.30890 0.31913 0.32208 0.32689 0.32763 0.34584 0.35064 0.36220 0.37084 0.37469 0.38588 0.39021 0.39731 0.41680 0.42934 0.43609 0.43877 0.45424 0.46000 0.46807 0.47656 0.49659 0.51584 0.55282 0.55905 0.56736 0.57739 0.58106 0.58400 0.61893 0.63538 0.63894 0.68505 0.69487 0.70998 0.71968 0.72827 0.75676 0.76930 0.79551 0.81270 0.82019 0.84224 0.84901 0.88195 0.89595 0.91085 0.93416 0.94687 0.95373 0.97637 0.97822 0.99593 1.01120 1.02208 1.04081 1.06046 1.07513 1.08058 1.08774 1.09092 1.10037 1.10980 1.12087 1.13485 1.16385 1.16828 1.20399 1.22267 1.23082 1.24723 1.32301 1.37224 1.38457 1.42934 1.45476 1.72926 5.11080 5.12774 5.26681 5.86842 5.89080 5.89810 7.43431 8.82610 22.38106 22.40244 22.41023 22.47575 22.48377 22.55807 22.57495 22.62457 22.63231 22.65031 22.65391 31.45251 31.50278 31.50866 41.50599 191.69491 217.72920 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 35 Cl S 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 H H H 0.022232 0.295788 -0.191739 -0.031980 0.088260 0.064734 -0.366560 -0.370703 -0.330867 -0.344663 -0.638070 -0.274315 -0.681429 -0.684853 -0.282924 0.097682 -0.322606 0.210375 0.216319 0.216120 0.215331 0.217856 0.194362 0.195851 0.195057 0.270849 0.283154 0.223379 0.223659 0.222483 0.206323 0.212732 0.214482 0.214320 0.219359 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 Cl S O N N N C C C C C C C C C C C 0.022232 0.295788 -0.191739 -0.031980 0.088260 0.064734 0.060134 0.060749 0.081351 0.046245 -0.084067 0.172724 -0.039891 -0.036693 -0.282924 0.097682 -0.322606 0.00000 -8.70140911e-02 -2.77323465e+00 -1.41427920e-01 2.14955185e+02 1.15794263e+01 2.30040400e+02 4.60210835e+00 6.19626847e+00 1.04759236e+02 -4.3518 -2.1731 0.0015 0.0025 0.0031 5.1515 25.6923 28.0291 34.0366 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 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|A|A|A 25.0839 27.9927 34.0308 48.3025 55.0467 70.1245 95.9823 103.6175 113.8914 120.6194 151.4428 172.8777 180.5462 182.4020 212.6840 225.3882 235.3823 242.5140 251.7867 275.7745 342.2353 395.0455 420.7736 433.8975 487.5117 549.5319 615.1628 615.9281 626.9974 671.6339 741.6497 742.3605 786.2825 792.8500 799.5072 806.5674 862.8090 874.5224 884.3478 908.8831 922.8210 931.0510 984.1146 1016.0339 1039.4776 1068.1752 1069.7086 1081.2779 1110.5713 1123.1425 1144.0109 1182.9038 1189.0979 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