Gaussian 09 GINC-KIMIK2026 CBGUSER 000176510 EM64L-G09RevD.01 20-Sep-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 294.1689063999998 0 1 AuxInfo=1/0/N:22,21,19,20,10,11,13,14,8,12,16,17,9,15,18,1,2,6,7,4,5,3/E:(3,4)(5,6)(7,8)(11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:34FFOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s6;;s8;s8;s3;s10s12;s11s12;s4s7s9;s1s9;s2s9;s5s6s7;s16;s17;s19s20;s3;s10;s11;s6;s13;s14;s7;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4840.inp" -scrdir="/scratch/" chk=000176510.chk nprocshared=4 mem=7500MB #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 000176510 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 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 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 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 16 17 19 19 20 20 21 22 22 22 16 17 12 22 15 18 8 18 25 15 18 28 10 11 15 16 17 13 23 14 24 13 14 26 27 19 20 21 29 21 30 31 32 33 34 1.3408 1.3407 1.3609 1.4269 1.2431 1.2285 1.4145 1.3988 1.0169 1.4077 1.4099 1.0161 1.3853 1.3853 1.4548 1.3949 1.3948 1.3949 1.0865 1.3949 1.0799 1.3949 1.3948 1.0866 1.0848 1.3949 1.3949 1.3948 1.0859 1.3949 1.086 1.086 1.0954 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 8 8 18 15 15 18 6 6 10 15 15 16 8 8 13 8 8 14 3 3 13 10 10 12 11 11 12 4 4 7 1 1 9 2 2 9 5 5 6 16 16 21 17 17 21 19 19 20 3 3 3 32 32 33 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 18 25 25 18 28 28 10 11 11 16 17 17 13 23 23 14 24 24 13 14 14 12 26 26 12 27 27 7 9 9 9 19 19 9 20 20 6 7 7 21 29 29 21 30 30 20 31 31 32 33 34 33 34 34 117.0738 127.7986 115.4408 116.7606 126.2599 117.9708 115.7497 119.3465 119.2832 121.3704 120.0116 119.993 119.9953 119.3145 121.2736 119.4119 119.32 125.061 115.619 119.9709 120.0255 120.0035 119.9976 119.6687 120.3337 119.9939 116.2557 123.7503 122.8335 120.3806 116.7699 120.4896 119.4992 120.0112 120.5005 119.5008 119.9987 126.6514 123.3399 110.0085 119.9902 119.99 120.0197 120.0009 119.9882 120.0109 120.0036 119.9993 119.9971 111.5514 111.5524 107.1641 112.2793 106.9691 106.9695 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 12 12 12 18 18 25 25 8 8 25 25 18 18 28 28 15 15 28 28 6 6 11 11 6 6 10 10 16 16 17 17 15 15 17 17 15 15 16 16 8 8 23 23 8 8 24 24 3 3 14 14 3 3 13 13 1 1 9 9 2 2 9 9 16 16 29 29 17 17 30 30 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 12 12 22 22 22 8 8 8 8 18 18 18 18 15 15 15 15 18 18 18 18 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 13 14 32 33 34 10 11 10 11 5 7 5 7 4 9 4 9 5 6 5 6 13 23 13 23 14 24 14 24 4 7 4 7 1 19 1 19 2 20 2 20 12 26 12 26 12 27 12 27 10 26 10 26 11 27 11 27 21 29 21 29 21 30 21 30 20 31 20 31 19 31 19 31 179.9961 0.0387 -63.2496 63.2099 179.9807 -179.9992 0.0224 0.0039 -179.9745 -0.1375 -179.9958 179.8593 0.0011 -0.0049 178.5443 -178.3206 0.2287 0.0038 179.8677 178.3523 -1.7838 -179.9761 0.0232 0.0019 -179.9988 179.9725 -0.0328 -0.0055 179.9892 -151.4162 29.9968 28.5908 -149.9961 -0.0082 -179.9952 179.9847 -0.0023 -0.0209 179.9974 179.9862 0.0045 0.0078 -179.9959 -179.9915 0.0048 -0.0006 179.9932 -179.9958 -0.002 -179.9712 0.0325 -0.0138 179.9899 179.9676 -0.0257 0.0102 -179.9831 -179.9904 0.0007 -0.0032 179.9879 -179.983 0.0094 -0.0012 179.9913 0.0065 179.9991 -179.9845 0.008 -0.0043 -179.9969 -179.9968 0.0107 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 173 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 64044 LenC2= 9525 LenP2D= 30376. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.56D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 173 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00274 0.00341 0.01098 0.01346 0.01483 0.01507 0.01628 0.01685 0.01884 0.02041 0.02126 0.02154 0.02155 0.02157 0.02157 0.02157 0.02159 0.02159 0.02161 0.02172 0.02181 0.02190 0.02216 0.02223 0.02235 0.02259 0.02300 0.04509 0.05750 0.10014 0.10705 0.14403 0.15260 0.15909 0.15983 0.16001 0.16001 0.16003 0.16004 0.16015 0.16036 0.16093 0.16189 0.20474 0.21911 0.21980 0.22369 0.22897 0.23021 0.23219 0.24088 0.24337 0.24729 0.24881 0.24984 0.25220 0.25283 0.26269 0.30966 0.34131 0.34165 0.34209 0.34822 0.35124 0.35220 0.35227 0.35275 0.35288 0.35520 0.35684 0.36714 0.38590 0.40747 0.41064 0.42396 0.42626 0.43550 0.44486 0.44605 0.44833 0.45005 0.45282 0.45664 0.46387 0.46458 0.46508 0.46732 0.47495 0.48229 0.50633 0.51452 0.53560 0.54485 0.59218 0.86743 0.91308 RFO step: Lambda=-2.16033719D-08. 1 2 0.00094281 0.00000075 0.00000014 0.00000002 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 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 2.68807 2.63525 2.65363 2.76791 2.36813 2.36934 2.69892 2.63791 1.93303 2.65760 2.72690 1.93423 2.68820 2.67682 2.87617 2.67441 2.68477 2.65167 2.07461 2.66928 2.06246 2.67903 2.67518 2.06705 2.06724 2.64767 2.65626 2.66927 2.06502 2.66687 2.06535 2.06685 2.09300 2.09279 2.07841 2.04777 2.22458 2.01361 2.04272 2.18175 2.04439 2.05704 2.04724 2.15429 2.08165 2.18074 2.10534 1.99467 2.10714 2.09556 2.08048 2.09407 2.08641 2.10268 2.01316 2.18213 2.08790 2.09340 2.11595 2.07384 2.10218 2.06836 2.11262 2.16688 2.12282 1.99345 2.06427 2.03855 2.18036 2.08036 2.04664 2.15593 2.19594 2.16001 1.92661 2.05836 2.09237 2.13246 2.07654 2.07991 2.12673 2.10025 2.09064 2.09228 1.94357 1.94271 1.83519 1.91214 1.91421 1.91461 -3.13136 0.00784 -1.07439 1.06490 3.13686 -3.09536 0.04739 0.12148 -3.01895 -0.11487 2.98991 2.95039 -0.22801 -0.16551 2.98477 2.97892 -0.15399 -0.54425 2.63324 2.59448 -0.51121 3.14020 0.00079 -0.00250 3.14127 -3.13540 0.01412 0.00737 -3.12629 -2.45475 0.67840 0.60751 -2.54252 -0.09970 3.04172 3.11678 -0.02499 0.11467 -3.05239 -3.09825 0.01788 -0.00289 3.14003 3.13654 -0.00372 -0.00691 3.14126 3.12668 -0.00833 -3.14044 -0.00015 0.00341 -3.13949 -3.13761 -0.00277 0.00149 3.13633 -3.12793 0.01425 0.01383 -3.12717 3.11621 -0.02042 -0.00037 -3.13700 0.00598 -3.14118 -3.13622 -0.00020 -0.01227 3.13490 3.12423 -0.01179 0.00000 -0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00003 0.00000 0.00002 -0.00004 0.00000 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 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 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00008 -0.00010 0.00000 -0.00003 0.00001 0.00005 0.00000 0.00008 0.00000 0.00008 -0.00020 0.00001 0.00003 0.00003 0.00002 0.00002 0.00008 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00002 0.00003 0.00002 0.00000 -0.00002 0.00001 0.00001 0.00003 0.00002 0.00000 0.00005 -0.00004 -0.00007 0.00011 0.00003 -0.00009 0.00006 -0.00004 0.00010 -0.00006 0.00011 -0.00005 -0.00004 0.00004 0.00001 -0.00005 0.00001 -0.00004 0.00003 0.00000 0.00005 -0.00004 0.00001 -0.00003 0.00002 0.00004 0.00001 -0.00004 -0.00007 0.00005 0.00002 -0.00004 -0.00002 0.00006 0.00006 -0.00002 -0.00004 -0.00008 0.00007 0.00001 -0.00003 0.00002 0.00001 0.00004 -0.00001 -0.00003 0.00000 0.00002 -0.00002 0.00000 0.00005 0.00000 -0.00008 0.00002 0.00001 0.00013 0.00008 -0.00010 -0.00016 -0.00012 -0.00016 -0.00018 -0.00023 -0.00024 -0.00011 -0.00001 -0.00005 0.00005 -0.00056 -0.00063 -0.00024 -0.00030 0.00139 0.00130 0.00106 0.00097 -0.00006 -0.00007 -0.00004 -0.00005 0.00003 0.00015 0.00001 0.00013 -0.00065 -0.00059 -0.00038 -0.00032 0.00027 0.00027 0.00002 0.00001 -0.00031 -0.00023 -0.00006 0.00002 0.00002 -0.00003 0.00003 -0.00002 0.00004 0.00003 -0.00008 -0.00009 -0.00002 0.00003 0.00003 0.00008 -0.00001 0.00000 -0.00006 -0.00005 -0.00003 0.00002 -0.00002 0.00002 0.00003 0.00004 -0.00005 -0.00004 0.00000 -0.00001 -0.00004 -0.00005 0.00003 0.00004 0.00003 0.00004 -0.00003 0.00001 0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00002 0.00000 -0.00003 0.00000 0.00000 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00003 0.00002 -0.00006 0.00000 0.00007 -0.00007 0.00000 0.00001 -0.00001 0.00008 -0.00005 -0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00005 0.00004 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00002 0.00001 0.00001 -0.00002 0.00001 0.00002 -0.00004 0.00001 -0.00003 -0.00001 0.00004 0.00001 -0.00003 0.00002 0.00000 -0.00003 0.00003 -0.00001 0.00000 0.00002 0.00002 -0.00001 0.00003 -0.00004 0.00000 0.00000 -0.00006 0.00005 0.00003 -0.00001 0.00000 -0.00007 -0.00014 0.00009 0.00003 0.00007 0.00012 -0.00009 -0.00004 -0.00018 -0.00016 0.00004 0.00006 0.00002 -0.00003 -0.00020 -0.00025 -0.00005 -0.00006 0.00001 0.00000 0.00012 0.00000 0.00005 -0.00007 -0.00048 -0.00050 -0.00033 -0.00035 0.00021 0.00019 0.00008 0.00005 0.00000 -0.00029 0.00014 -0.00015 -0.00005 0.00001 -0.00004 0.00002 -0.00008 -0.00009 0.00005 0.00003 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-0.00012 -0.00023 -0.00031 -0.00013 -0.00022 -0.00004 0.00011 -0.00014 0.00001 -0.00075 -0.00079 -0.00020 -0.00024 0.00141 0.00127 0.00086 0.00072 -0.00011 -0.00013 -0.00003 -0.00005 0.00015 0.00014 0.00006 0.00006 -0.00112 -0.00108 -0.00071 -0.00067 0.00048 0.00046 0.00009 0.00007 -0.00031 -0.00052 0.00008 -0.00013 -0.00002 -0.00001 -0.00001 0.00000 -0.00004 -0.00006 -0.00004 -0.00006 0.00010 0.00009 0.00005 0.00004 -0.00008 -0.00005 -0.00002 0.00001 0.00000 0.00000 0.00002 0.00003 -0.00010 -0.00012 0.00011 0.00008 -0.00005 -0.00008 -0.00006 -0.00009 -0.00001 0.00002 0.00002 0.00005 2.68812 2.63515 2.65364 2.76787 2.36812 2.36939 2.69889 2.63801 1.93302 2.65770 2.72670 1.93424 2.68824 2.67685 2.87617 2.67443 2.68484 2.65166 2.07463 2.66924 2.06247 2.67904 2.67519 2.06705 2.06724 2.64764 2.65629 2.66927 2.06501 2.66684 2.06535 2.06685 2.09303 2.09281 2.07840 2.04784 2.22457 2.01356 2.04277 2.18179 2.04437 2.05702 2.04720 2.15440 2.08158 2.18092 2.10525 1.99461 2.10719 2.09555 2.08044 2.09409 2.08632 2.10275 2.01316 2.18216 2.08786 2.09340 2.11592 2.07386 2.10222 2.06839 2.11256 2.16678 2.12289 1.99348 2.06424 2.03851 2.18043 2.08043 2.04658 2.15590 2.19583 2.16008 1.92667 2.05834 2.09235 2.13249 2.07658 2.07986 2.12674 2.10024 2.09065 2.09228 1.94360 1.94275 1.83523 1.91203 1.91423 1.91462 -3.13129 0.00797 -1.07446 1.06473 3.13674 -3.09559 0.04708 0.12135 -3.01917 -0.11491 2.99003 2.95025 -0.22800 -0.16626 2.98398 2.97872 -0.15423 -0.54284 2.63451 2.59534 -0.51050 3.14009 0.00066 -0.00253 3.14123 -3.13525 0.01426 0.00743 -3.12624 -2.45587 0.67732 0.60681 -2.54319 -0.09921 3.04217 3.11687 -0.02493 0.11436 -3.05291 -3.09817 0.01774 -0.00292 3.14002 3.13653 -0.00372 -0.00695 3.14120 3.12664 -0.00839 -3.14034 -0.00006 0.00345 -3.13945 -3.13769 -0.00282 0.00148 3.13634 -3.12794 0.01425 0.01386 -3.12714 3.11611 -0.02054 -0.00027 -3.13692 0.00593 -3.14127 -3.13628 -0.00028 -0.01227 3.13492 3.12424 -0.01174 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000008 0.004325 0.000943 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.262254e-08 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 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 16 17 19 19 20 20 21 22 22 22 16 17 12 22 15 18 8 18 25 15 18 28 10 11 15 16 17 13 23 14 24 13 14 26 27 19 20 21 29 21 30 31 32 33 34 1.4225 1.3945 1.4042 1.4647 1.2532 1.2538 1.4282 1.3959 1.0229 1.4063 1.443 1.0236 1.4225 1.4165 1.522 1.4152 1.4207 1.4032 1.0978 1.4125 1.0914 1.4177 1.4156 1.0938 1.0939 1.4011 1.4056 1.4125 1.0928 1.4112 1.0929 1.0937 1.1076 1.1075 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 8 8 18 15 15 18 6 6 10 15 15 16 8 8 13 8 8 14 3 3 13 10 10 12 11 11 12 4 4 7 1 1 9 2 2 9 5 5 6 16 16 21 17 17 21 19 19 20 3 3 3 32 32 33 3 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 22 18 25 25 18 28 28 10 11 11 16 17 17 13 23 23 14 24 24 13 14 14 12 26 26 12 27 27 7 9 9 9 19 19 9 20 20 6 7 7 21 29 29 21 30 30 20 31 31 32 33 34 33 34 34 117.3288 127.4589 115.3714 117.039 125.0053 117.135 117.8595 117.2984 123.4317 119.2699 124.947 120.6274 114.2861 120.7305 120.0667 119.2027 119.9813 119.5424 120.4747 115.3455 125.0268 119.6276 119.943 121.2347 118.8222 120.4462 118.5086 121.0442 124.1533 121.6286 114.2162 118.2741 116.8005 124.9254 119.1957 117.2636 123.5255 125.8183 123.7596 110.3866 117.9351 119.8837 122.1811 118.9767 119.1698 121.8528 120.3357 119.7848 119.8788 111.3585 111.3092 105.1489 109.5578 109.676 109.6992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D68 D69 D70 D71 D72 22 22 12 12 12 18 18 25 25 8 8 25 25 18 18 28 28 15 15 28 28 6 6 11 11 6 6 10 10 16 16 17 17 15 15 17 17 15 15 16 16 8 8 23 23 8 8 24 24 3 3 14 14 3 3 13 13 1 1 9 9 2 2 9 9 16 16 29 29 17 17 30 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 12 12 22 22 22 8 8 8 8 18 18 18 18 15 15 15 15 18 18 18 18 10 10 10 10 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 13 13 13 13 14 14 14 14 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 13 14 32 33 34 10 11 10 11 5 7 5 7 4 9 4 9 5 6 5 6 13 23 13 23 14 24 14 24 4 7 4 7 1 19 1 19 2 20 2 20 12 26 12 26 12 27 12 27 10 26 10 26 11 27 11 27 21 29 21 29 21 30 21 30 20 31 20 31 19 31 19 -179.4136 0.4491 -61.5582 61.014 179.7288 -177.351 2.7154 6.9604 -172.9733 -6.5815 171.3095 169.0448 -13.0642 -9.4833 171.0145 170.6794 -8.8228 -31.1835 150.8735 148.6527 -29.2903 179.9202 0.0451 -0.1432 179.9816 -179.6452 0.8091 0.4224 -179.1234 -140.6469 38.8693 34.8079 -145.6759 -5.7122 174.2776 178.5782 -1.432 6.5699 -174.8893 -177.5166 1.0242 -0.1658 179.9105 179.7104 -0.2133 -0.3961 179.981 179.1454 -0.4775 -179.9342 -0.0086 0.1951 -179.8793 -179.7718 -0.1586 0.0855 179.6987 -179.2173 0.8166 0.7927 -179.1734 178.5456 -1.17 -0.0214 -179.737 0.3425 -179.9765 -179.6923 -0.0113 -0.7028 179.6166 179.0049 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.1689063999998 AuxInfo=1/0/N:22,21,19,20,10,11,13,14,8,12,16,17,9,15,18,1,2,6,7,4,5,3/E:(3,4)(5,6)(7,8)(11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:34FFOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s6;;s8;s8;s3;s10s12;s11s12;s4s7s9;s1s9;s2s9;s5s6s7;s16;s17;s19s20;s3;s10;s11;s6;s13;s14;s7;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.749680 0.000000 9.410836 11.514484 0.000000 3.970099 2.610210 9.233786 0.000000 4.758228 5.215705 6.490245 2.781019 0.000000 4.040915 6.310132 5.545920 4.269045 2.348924 0.000000 2.563302 4.111955 7.774927 2.329072 2.323979 2.300938 0.000000 5.376624 7.591784 4.131456 5.429658 3.001977 1.414464 3.676714 0.000000 2.375157 2.375105 10.212174 2.343336 4.354331 4.706869 2.437799 6.104053 0.000000 5.943091 8.690287 3.658182 6.662335 4.369953 2.416728 4.687679 1.385345 7.028861 0.000000 6.349596 7.911467 3.658536 5.578908 2.834131 2.415926 4.324967 1.385322 6.734702 2.415863 0.000000 8.071075 10.204071 1.360930 7.944493 5.238663 4.184990 6.420196 2.770526 8.856492 2.415961 2.415864 0.000000 7.316863 9.944827 2.386308 7.829035 5.324451 3.691127 5.991170 2.399383 8.373175 1.394870 2.789633 1.394875 0.000000 7.650748 9.271985 2.386909 6.930438 4.157568 3.690645 5.711856 2.399434 8.127825 2.789740 1.394873 1.394812 2.415983 0.000000 2.804780 2.804471 9.010909 1.243139 2.919692 3.661209 1.407676 4.985186 1.454824 6.070542 5.439339 7.672314 7.345000 6.832565 0.000000 1.340847 3.643074 10.350220 3.552318 5.075806 4.830885 2.858982 6.234081 1.394850 6.939854 7.086159 8.992778 8.323687 8.446077 2.468217 0.000000 3.643113 1.340704 11.380342 2.840253 5.299332 5.939900 3.664793 7.312489 1.394784 8.282859 7.844739 10.034587 9.610050 9.235115 2.467928 2.415837 0.000000 3.763928 5.126415 6.497654 2.917070 1.228454 1.398840 1.409932 2.526419 3.784680 3.749175 2.951191 5.161701 4.922415 4.345508 2.513401 4.247690 4.919577 0.000000 2.363352 4.130481 11.627041 4.724771 6.456815 6.135793 4.230004 7.528658 2.416099 8.131323 8.441237 10.274105 9.523628 9.789591 3.747344 1.394864 2.789811 5.624997 0.000000 4.130349 2.363282 12.552876 4.215537 6.633959 7.042253 4.811414 8.443347 2.415925 9.303958 9.087426 11.197380 10.666307 10.477979 3.747081 2.789535 1.394904 6.148168 2.415965 0.000000 3.635407 3.635459 12.665365 4.989828 7.128280 7.125693 5.037894 8.537767 2.789720 9.236844 9.350810 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898.2915 288.4836 17.9734 -10.0939 -8.5318 -15.1728 -2249.5411 -2341.4073 -255.1104 14.8319 -19.2612 -28.4036 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 0 294.1689063999998 AuxInfo=1/0/N:22,21,19,20,10,11,13,14,8,12,16,17,9,15,18,1,2,6,7,4,5,3/E:(3,4)(5,6)(7,8)(11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:34FFOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s6;;s8;s8;s3;s10s12;s11s12;s4s7s9;s1s9;s2s9;s5s6s7;s16;s17;s19s20;s3;s10;s11;s6;s13;s14;s7;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.859212 0.000000 9.655663 11.737973 0.000000 4.093371 2.799112 9.409691 0.000000 5.128893 5.148926 6.699437 2.973536 0.000000 4.213237 6.376328 5.663146 4.180087 2.359895 0.000000 2.769683 4.123647 7.939952 2.350963 2.380154 2.331153 0.000000 5.570722 7.653540 4.238810 5.378833 3.003103 1.428208 3.715389 0.000000 2.435878 2.428157 10.394911 2.426384 4.439444 4.753215 2.459723 6.162328 0.000000 6.024502 8.804349 3.683631 6.565554 4.402736 2.434528 4.723490 1.422534 7.075603 0.000000 6.702911 8.012324 3.772797 5.719685 2.927219 2.505090 4.459033 1.416511 6.894153 2.449593 0.000000 8.305743 10.355009 1.404241 8.034401 5.358926 4.264357 6.536560 2.837745 8.991839 2.442266 2.454751 0.000000 7.421527 10.080499 2.384556 7.794546 5.400403 3.733211 6.053383 2.456135 8.443790 1.403203 2.832292 1.417681 0.000000 7.987060 9.402809 2.501577 7.103050 4.286616 3.781244 5.853803 2.449786 8.298185 2.817953 1.412524 1.415642 2.449114 0.000000 2.963500 2.881457 9.168094 1.253161 3.006812 3.627443 1.406341 4.975583 1.522003 6.041867 5.562977 7.766484 7.356709 6.974490 0.000000 1.422467 3.671849 10.634830 3.652080 5.327048 5.021679 3.023123 6.439046 1.415236 7.104408 7.398366 9.251936 8.504172 8.756839 2.605203 0.000000 3.692822 1.394513 11.608516 2.986333 5.329339 6.031702 3.700922 7.407347 1.420717 8.401403 8.003680 10.207436 9.747254 9.412754 2.556980 2.382282 0.000000 4.035786 5.127172 6.664309 2.946927 1.253800 1.395920 1.443012 2.532476 3.838678 3.769190 3.058991 5.266079 4.978037 4.467793 2.527525 4.457733 4.971698 0.000000 2.404927 4.199309 11.925156 4.848366 6.693560 6.365909 4.406049 7.768607 2.497269 8.349368 8.762868 10.555662 9.746122 10.108351 3.907834 1.401084 2.805682 5.842883 0.000000 4.203758 2.390881 12.825152 4.352583 6.693941 7.209732 4.905218 8.609361 2.490010 9.506554 9.293308 11.425370 10.876888 10.697274 3.870521 2.781735 1.405630 6.252690 2.449575 0.000000 3.694666 3.682826 12.965436 5.118284 7.278229 7.346385 5.182748 8.762139 2.874426 9.477622 9.626147 11.578196 10.870880 11.006707 4.393025 2.410911 2.426815 6.614303 1.412515 1.411247 0.000000 10.692347 12.276303 1.464716 9.966276 7.146412 6.552598 8.719828 5.139226 11.173623 4.891548 4.304759 2.450681 3.724297 2.892710 9.863397 11.562498 12.301077 7.353506 12.889883 13.575183 13.842466 0.000000 5.473815 8.815675 4.546848 6.682781 4.913825 2.646867 4.693622 2.189455 6.866885 1.097839 3.446813 3.433017 2.162739 3.915765 6.014715 6.683176 8.246144 4.040677 7.840746 9.243820 9.058605 5.851863 0.000000 6.724887 7.348468 4.673234 5.110028 2.211647 2.752246 4.202646 2.173071 6.525621 3.438176 1.091409 3.445362 3.923630 2.179474 5.121891 7.222599 7.506416 2.768433 8.600846 8.846729 9.329057 4.965272 4.348737 0.000000 3.559229 6.526870 6.116596 4.443982 3.227222 1.022916 2.417726 2.082813 4.597763 2.545127 3.380342 4.760955 3.944832 4.531091 3.709046 4.584083 5.969656 2.072003 5.862502 7.026940 6.974498 7.156196 2.311157 3.751264 0.000000 7.973367 10.982595 2.565024 8.720962 6.441357 4.614583 6.898255 3.454386 9.221475 2.181112 3.925978 2.168286 1.093834 3.433139 8.219922 9.149293 10.561527 5.928470 10.328174 11.631196 11.519880 4.026190 2.506150 5.017316 4.646586 0.000000 8.862069 9.825947 2.793868 7.569660 4.699656 4.660645 6.556564 3.430933 8.952386 3.911736 2.160312 2.190431 3.448598 1.093937 7.574727 9.532440 9.976242 5.129679 10.897797 11.299066 11.714497 2.591650 5.009571 2.488264 5.492265 4.345838 0.000000 2.090307 4.569884 8.068820 3.226286 3.220388 2.502428 1.023553 3.886606 2.548523 4.649831 4.848714 6.683854 6.022387 6.181056 2.082906 2.631363 3.876632 2.123761 3.940266 4.879339 4.897965 8.970750 4.418980 4.778905 2.244705 6.759584 6.981506 0.000000 2.606948 5.291768 12.185193 5.765151 7.419682 6.777270 5.060794 8.134679 3.469434 8.543635 9.240637 10.849490 9.924420 10.535904 4.767390 2.163984 3.897935 6.456043 1.092761 3.452737 2.198521 13.238043 7.911413 9.194217 6.138906 10.403733 11.391274 4.438807 0.000000 5.296302 2.592968 13.723420 5.014220 7.423067 8.150798 5.825927 9.529796 3.462472 10.485799 10.126642 12.325508 11.840793 11.530345 4.716350 3.874167 2.160520 7.111422 3.450948 1.092934 2.194105 14.412167 10.269145 9.604524 8.033572 12.625589 12.071898 5.874634 4.376655 0.000000 4.575669 4.562006 13.976411 6.184700 8.365472 8.382673 6.255460 9.793196 3.968140 10.456067 10.686622 12.596813 11.848843 12.058941 5.486223 3.406875 3.420213 7.690448 2.174002 2.173873 1.093729 14.879749 9.985707 10.407017 7.966775 12.459296 12.779860 5.916635 2.537936 2.532994 0.000000 10.701656 12.008983 2.133958 9.857193 6.938433 6.558655 8.607906 5.193373 11.036668 5.125724 4.229633 2.776437 4.097330 2.879591 9.743400 11.487643 12.096885 7.239029 12.805469 13.369847 13.693577 1.107570 6.126648 4.761009 7.244492 4.527853 2.384678 8.868310 13.198943 14.164963 14.727965 0.000000 10.731192 12.077554 2.133262 9.667285 6.931244 6.551120 8.650891 5.185489 11.077283 5.116315 4.222930 2.771769 4.088151 2.877223 9.695651 11.550214 12.174712 7.245656 12.911521 13.489723 13.824774 1.107456 6.117092 4.750706 7.208131 4.517752 2.385987 9.011469 13.312695 14.303334 14.883983 1.809526 0.000000 11.632388 13.361160 2.048666 11.041817 8.236236 7.545094 9.753052 6.120079 12.211375 5.715206 5.372343 3.328184 4.433006 3.965331 10.919513 12.551466 13.360122 8.405937 13.863621 14.620652 14.849861 1.099845 6.595467 6.061959 8.087664 4.494763 3.685483 9.961968 14.169560 15.471480 15.877082 1.804627 1.804790 0.000000 0.8975780 0.0907447 0.0834523 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= 226 226 226 226 226 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 64044 LenC2= 9409 LenP2D= 29886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.45D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 225 225 225 225 225 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1111.86350256581 -1111.89404718250 -0.030544616683 -1111.91792641972 -0.023879237227 -1111.41766709288 0.500259326843 -1112.28764267684 -0.869975583965 -1112.28592410692 0.001718569928 -1112.28475275379 0.001171353125 -1112.30608721768 -0.021334463890 -1112.30723196471 -0.001144747032 -1112.30724265559 -0.000010690880 -1112.30724802916 -0.000005373568 -1112.30715910748 0.000088921679 -1112.30715567600 0.000003431482 -1112.30715961728 -0.000003941277 -1112.30715963933 -0.000000022052 -1112.30715969058 -0.000000051249 -1112.30715969398 -0.000000003404 -1112.30715969413 -0.000000000150 -1112.30715969413 0.000000000001 -1112.30715969417 -0.000000000040 -1112.30715969 20 1.108726779306e+03 -5.939287373265e+03 2.051803720950e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 983040000 MDV= 536118852 LenX= 536118852 LenY= 536058875 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.94107455e-01 -2.30088810e+00 -6.22191347e-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 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.035957823 -0.032190475 0.017899016 -0.001521753 0.034431897 -0.010629438 0.027601503 -0.024873200 -0.005984995 0.003893340 0.022411135 0.007940733 0.013592894 0.034190603 0.007793923 -0.007337736 -0.007684750 -0.002146980 -0.007597891 -0.007050441 -0.007604049 -0.034064462 0.012825914 0.003359453 0.017876821 -0.009497541 0.000013521 0.010201987 -0.013632397 -0.003259879 0.020416176 0.019758629 0.004134531 -0.005453123 0.012726403 0.002858407 0.003248959 -0.015909326 -0.003628320 -0.013253141 0.008397253 0.002068784 0.024690310 0.012913071 0.001704327 -0.058708730 0.015332267 -0.018161331 -0.014138730 -0.030505329 0.006020632 -0.001576536 -0.019121777 -0.003837572 0.003682573 -0.018935478 0.005867587 -0.012663526 0.009828215 -0.005195875 -0.002483631 -0.000867589 -0.000766507 0.018661978 0.006101500 0.001064108 -0.003533198 -0.005658335 -0.001173188 -0.012147026 0.000328573 0.000290909 -0.000063468 -0.005082493 -0.000512168 0.004943957 -0.002895017 -0.000712502 0.005315606 0.002180180 0.000439897 -0.003860287 -0.002763066 0.000351170 0.000933307 -0.005868289 0.002087403 -0.003245370 0.004614299 -0.001905516 -0.004252449 -0.002475618 -0.000484711 -0.004785764 0.007675742 -0.002196524 -0.004682644 0.005982611 0.005427431 0.004352232 -0.004687170 -0.001122276 0.058708730 0.013752737 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1112.33697887902 -1112.33701391439 -0.000035035367 -1112.33701391399 0.000000000392 -1112.33701399392 -0.000000079925 -1112.33701406337 -0.000000069449 -1112.33701406850 -0.000000005136 -1112.33701406868 -0.000000000180 -1112.33701406870 -0.000000000018 -1112.33701406872 -0.000000000022 -1112.33701407 9 1.107200659011e+03 -5.866714833771e+03 2.016509091339e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274089. IVT= 200154 IEndB= 200154 NGot= 983040000 MDV= 536118852 LenX= 536118852 LenY= 536058875 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 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 O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -24.314074 -24.292583 -18.793616 -18.757385 -18.749639 -14.054951 -14.053492 -10.047335 -10.034906 -10.029910 -10.025411 -9.965680 -9.965437 -9.956966 -9.953888 -9.951760 -9.948488 -9.944617 -9.918110 -9.910458 -9.910144 -9.906453 -1.140332 -1.126212 -0.986379 -0.968863 -0.963497 -0.884056 -0.854785 -0.827496 -0.776599 -0.736559 -0.716597 -0.694225 -0.686740 -0.649258 -0.624573 -0.597701 -0.589290 -0.573400 -0.547895 -0.538852 -0.526737 -0.517995 -0.496383 -0.488836 -0.478741 -0.466805 -0.458497 -0.445246 -0.434634 -0.426321 -0.413667 -0.409360 -0.406934 -0.404260 -0.397638 -0.384816 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0.41270 0.44553 0.50663 1.13100 0.86128 1.02978 0.91521 1.43244 1.08781 1.39302 0.48906 0.32424 0.49364 1.13233 0.85936 0.94527 0.90158 1.00031 1.11612 1.31253 0.21343 0.30452 0.48017 1.13257 0.85909 0.98265 0.85913 1.32827 1.03240 1.00250 0.42487 0.24381 0.29953 1.13253 0.85915 0.97777 0.85598 1.29771 1.03978 1.04056 0.41485 0.21410 0.37920 1.15912 0.83116 0.82114 0.74681 0.97025 0.97950 1.17578 0.15816 0.15612 0.48374 1.15918 0.83109 0.82536 0.74081 0.96041 1.03372 1.12112 0.15135 0.25615 0.41445 1.17435 0.81414 0.76217 0.30553 0.79723 0.95230 0.83164 -0.10536 -0.22896 0.20411 1.17426 0.81393 0.74481 0.49501 0.90672 0.89510 0.83457 0.02998 -0.05862 0.25512 1.17434 0.81412 0.74693 0.55065 0.92181 0.91255 0.79211 0.13924 0.11465 0.26675 1.17435 0.81404 0.74953 0.57340 0.92100 0.93937 0.76370 0.04188 0.12835 0.23046 1.17446 0.81405 0.77532 0.31353 0.75868 0.95816 0.81501 -0.03052 -0.09949 0.20197 1.17435 0.81412 0.75041 0.53879 0.91904 0.92422 0.78361 0.05322 0.13075 0.24160 1.17432 0.81410 0.74590 0.54230 0.91862 0.92119 0.79569 0.03614 0.10997 0.28544 1.17450 0.81407 0.78773 0.24084 0.86733 0.83249 0.79151 0.08041 0.08328 0.11562 1.17453 0.81381 0.77873 0.34970 0.78197 0.85401 0.84585 -0.01546 -0.05272 0.18579 1.17452 0.81382 0.77993 0.34513 0.95766 0.69244 0.83168 -0.04528 0.02984 0.16510 1.17446 0.81437 0.78925 0.15076 0.83529 0.86393 0.79359 0.10378 0.04544 0.15184 1.17432 0.81414 0.74940 0.54646 0.88978 0.95272 0.79692 0.05079 0.16697 0.23509 1.17433 0.81414 0.75091 0.54917 0.91516 0.92809 0.79332 0.13556 0.07994 0.24141 1.17443 0.81416 0.75950 0.51277 0.93322 0.91392 0.75200 0.10180 -0.04049 0.22551 1.17435 0.81432 0.74824 0.68776 0.89313 0.77750 0.96443 0.18726 0.10269 0.18819 0.51544 0.26389 0.50548 0.19149 0.49570 0.19841 0.51145 0.23668 0.51503 0.24181 0.48869 0.17761 0.50775 0.22618 0.50767 0.22407 0.51296 0.23917 0.51165 0.26629 0.51157 0.26537 0.51302 0.24227 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 F F O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.218306 -0.157486 -0.265625 -0.164806 -0.211638 -0.481786 -0.493639 0.492853 -0.090885 -0.433153 -0.336090 0.318828 -0.330099 -0.343662 0.212225 0.283784 0.255152 0.277302 -0.376605 -0.382035 -0.146818 -0.537867 0.220679 0.303031 0.305893 0.251875 0.243160 0.333693 0.266068 0.268255 0.247875 0.222064 0.223059 0.244705 0.00000 -5.08344254e-01 -2.12126254e+00 -9.42454013e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.2921 -5.3917 -2.3955 6.0397 -79.8881 -127.3996 -131.6007 24.6627 7.0516 -3.4220 33.0747 -14.4368 -18.6379 24.6627 7.0516 -3.4220 -103.5619 -33.5062 -13.2323 16.4759 41.5440 -48.8722 -11.8871 2.4424 -14.2422 -1.4337 -10878.4983 -1260.8857 -233.6365 870.0907 129.2775 -65.5408 -51.1352 -50.1714 -51.8570 -2354.4468 -2491.7892 -269.6783 -24.4479 20.1246 -38.9451 0 -1112.3370141 4.168E-9 1.739E-5 24.5902,-10.7334004,-13.8567996,18.3361336,5.2426981,-2.5441983 C01 [X(C15H12F2N2O3)] -0.5083443 -2.1212625 -0.942454 @ -0.000001995 0.000005306 0.000002886 -0.000002391 -0.000018724 -0.000001521 0.000010312 0.000010884 -0.000001259 0.000014400 -0.000007942 -0.000004758 0.000009171 0.000032024 0.000013423 0.000032014 -0.000029225 -0.000009898 0.000049464 0.000010154 0.000025879 -0.000045012 0.000019717 0.000011532 0.000023933 -0.000028660 0.000012343 0.000020703 -0.000005072 -0.000000719 0.000053956 0.000011482 -0.000008130 0.000001139 0.000005286 0.000000234 -0.000008613 -0.000007911 -0.000000777 -0.000033600 -0.000004904 0.000001170 -0.000033835 0.000034018 -0.000005863 -0.000018955 -0.000005590 -0.000010278 -0.000000277 0.000035801 0.000010007 -0.000076069 -0.000032278 -0.000034851 0.000004118 0.000000414 -0.000003410 -0.000006923 -0.000013029 -0.000008799 0.000001234 0.000010813 0.000003615 0.000011900 -0.000034023 -0.000000850 -0.000001788 -0.000003707 0.000001968 -0.000007985 -0.000006887 0.000004438 0.000001848 0.000002364 0.000002338 -0.000001817 -0.000001569 0.000001364 0.000004189 -0.000004305 -0.000000644 0.000006888 0.000000605 -0.000000724 0.000001445 0.000001854 0.000002814 0.000001409 0.000003630 0.000001174 -0.000000656 0.000001978 -0.000002446 -0.000003803 0.000007915 0.000000338 -0.000001654 0.000008739 -0.000000870 -0.000002749 0.000000843 0.000000273 294.1689063999998 AuxInfo=1/0/N:22,21,19,20,10,11,13,14,8,12,16,17,9,15,18,1,2,6,7,4,5,3/E:(3,4)(5,6)(7,8)(11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:34FFOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s6;;s8;s8;s3;s10s12;s11s12;s4s7s9;s1s9;s2s9;s5s6s7;s16;s17;s19s20;s3;s10;s11;s6;s13;s14;s7;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000176510 EM64L-G09RevD.01 20-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C15H12F2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.1689063999998 0 1 AuxInfo=1/0/N:22,21,19,20,10,11,13,14,8,12,16,17,9,15,18,1,2,6,7,4,5,3/E:(3,4)(5,6)(7,8)(11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:34FFOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s6;;s8;s8;s3;s10s12;s11s12;s4s7s9;s1s9;s2s9;s5s6s7;s16;s17;s19s20;s3;s10;s11;s6;s13;s14;s7;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5753.inp" -scrdir="/scratch/" chk=000176510-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 000176510 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 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 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 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 1 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000101 0.000025 0.071215 0.019462 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.526939e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1630.6680897111 244 576 244 79 79 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1689063999998 AuxInfo=1/0/N:22,21,19,20,10,11,13,14,8,12,16,17,9,15,18,1,2,6,7,4,5,3/E:(3,4)(5,6)(7,8)(11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:34FFOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s6;;s8;s8;s3;s10s12;s11s12;s4s7s9;s1s9;s2s9;s5s6s7;s16;s17;s19s20;s3;s10;s11;s6;s13;s14;s7;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.859211 0.000000 9.655663 11.737972 0.000000 4.093371 2.799111 9.409692 0.000000 5.128893 5.148925 6.699437 2.973536 0.000000 4.213237 6.376328 5.663145 4.180087 2.359895 0.000000 2.769684 4.123647 7.939951 2.350963 2.380154 2.331152 0.000000 5.570723 7.653539 4.238810 5.378834 3.003104 1.428208 3.715388 0.000000 2.435878 2.428157 10.394911 2.426385 4.439444 4.753216 2.459724 6.162329 0.000000 6.024502 8.804349 3.683631 6.565554 4.402736 2.434528 4.723489 1.422533 7.075603 0.000000 6.702912 8.012323 3.772797 5.719685 2.927220 2.505090 4.459033 1.416512 6.894154 2.449592 0.000000 8.305743 10.355009 1.404241 8.034401 5.358927 4.264357 6.536560 2.837745 8.991839 2.442266 2.454751 0.000000 7.421528 10.080499 2.384556 7.794546 5.400403 3.733211 6.053383 2.456135 8.443791 1.403203 2.832293 1.417681 0.000000 7.987060 9.402808 2.501577 7.103050 4.286616 3.781244 5.853802 2.449786 8.298184 2.817952 1.412523 1.415643 2.449114 0.000000 2.963500 2.881457 9.168094 1.253161 3.006812 3.627443 1.406341 4.975583 1.522004 6.041866 5.562977 7.766484 7.356709 6.974489 0.000000 1.422467 3.671848 10.634830 3.652080 5.327049 5.021679 3.023123 6.439047 1.415236 7.104408 7.398367 9.251936 8.504172 8.756838 2.605203 0.000000 3.692822 1.394513 11.608516 2.986333 5.329339 6.031702 3.700922 7.407347 1.420717 8.401403 8.003680 10.207437 9.747254 9.412754 2.556980 2.382281 0.000000 4.035786 5.127172 6.664309 2.946928 1.253801 1.395919 1.443012 2.532475 3.838678 3.769189 3.058991 5.266079 4.978037 4.467792 2.527525 4.457733 4.971699 0.000000 2.404926 4.199309 11.925156 4.848366 6.693560 6.365909 4.406049 7.768606 2.497268 8.349367 8.762868 10.555662 9.746121 10.108350 3.907833 1.401084 2.805682 5.842883 0.000000 4.203758 2.390881 12.825152 4.352583 6.693941 7.209732 4.905219 8.609361 2.490010 9.506554 9.293308 11.425371 10.876888 10.697274 3.870521 2.781734 1.405630 6.252690 2.449575 0.000000 3.694666 3.682826 12.965436 5.118284 7.278229 7.346385 5.182748 8.762139 2.874426 9.477622 9.626148 11.578197 10.870880 11.006707 4.393025 2.410911 2.426814 6.614303 1.412515 1.411247 0.000000 10.692347 12.276303 1.464716 9.966276 7.146412 6.552598 8.719827 5.139226 11.173623 4.891548 4.304759 2.450681 3.724297 2.892711 9.863397 11.562498 12.301077 7.353506 12.889883 13.575184 13.842466 0.000000 5.473815 8.815674 4.546848 6.682782 4.913825 2.646867 4.693621 2.189455 6.866885 1.097839 3.446813 3.433017 2.162739 3.915764 6.014715 6.683176 8.246145 4.040677 7.840746 9.243820 9.058605 5.851863 0.000000 6.724887 7.348467 4.673234 5.110028 2.211646 2.752246 4.202645 2.173071 6.525622 3.438176 1.091409 3.445363 3.923631 2.179474 5.121890 7.222599 7.506416 2.768433 8.600845 8.846728 9.329057 4.965273 4.348737 0.000000 3.559230 6.526869 6.116596 4.443982 3.227222 1.022916 2.417726 2.082813 4.597763 2.545127 3.380343 4.760955 3.944832 4.531090 3.709045 4.584083 5.969656 2.072002 5.862501 7.026940 6.974498 7.156196 2.311157 3.751264 0.000000 7.973367 10.982594 2.565024 8.720962 6.441357 4.614582 6.898255 3.454385 9.221475 2.181112 3.925978 2.168285 1.093833 3.433139 8.219921 9.149293 10.561527 5.928469 10.328173 11.631196 11.519880 4.026190 2.506149 5.017316 4.646586 0.000000 8.862070 9.825947 2.793867 7.569661 4.699656 4.660645 6.556564 3.430933 8.952387 3.911735 2.160312 2.190431 3.448598 1.093937 7.574727 9.532440 9.976242 5.129679 10.897797 11.299067 11.714498 2.591649 5.009570 2.488264 5.492265 4.345838 0.000000 2.090308 4.569884 8.068820 3.226286 3.220388 2.502428 1.023553 3.886606 2.548523 4.649831 4.848714 6.683854 6.022387 6.181055 2.082906 2.631363 3.876633 2.123761 3.940266 4.879340 4.897966 8.970749 4.418980 4.778904 2.244705 6.759584 6.981506 0.000000 2.606947 5.291768 12.185193 5.765150 7.419682 6.777270 5.060795 8.134679 3.469434 8.543634 9.240637 10.849490 9.924420 10.535903 4.767389 2.163984 3.897934 6.456043 1.092760 3.452737 2.198521 13.238043 7.911413 9.194217 6.138906 10.403732 11.391274 4.438807 0.000000 5.296303 2.592968 13.723420 5.014220 7.423067 8.150798 5.825928 9.529796 3.462472 10.485800 10.126643 12.325509 11.840793 11.530345 4.716351 3.874167 2.160520 7.111423 3.450949 1.092934 2.194105 14.412168 10.269146 9.604524 8.033572 12.625589 12.071898 5.874635 4.376655 0.000000 4.575669 4.562006 13.976410 6.184700 8.365471 8.382672 6.255460 9.793196 3.968139 10.456066 10.686622 12.596813 11.848843 12.058940 5.486223 3.406874 3.420212 7.690448 2.174002 2.173873 1.093728 14.879749 9.985707 10.407017 7.966774 12.459295 12.779860 5.916634 2.537936 2.532994 0.000000 10.701656 12.008983 2.133958 9.857193 6.938433 6.558655 8.607905 5.193372 11.036668 5.125724 4.229632 2.776437 4.097330 2.879591 9.743400 11.487643 12.096885 7.239028 12.805468 13.369847 13.693577 1.107570 6.126647 4.761009 7.244492 4.527853 2.384678 8.868309 13.198942 14.164963 14.727964 0.000000 10.731192 12.077554 2.133262 9.667286 6.931245 6.551120 8.650891 5.185490 11.077283 5.116315 4.222930 2.771769 4.088151 2.877224 9.695652 11.550215 12.174713 7.245656 12.911521 13.489724 13.824774 1.107456 6.117092 4.750707 7.208132 4.517752 2.385987 9.011469 13.312695 14.303335 14.883983 1.809527 0.000000 11.632387 13.361159 2.048666 11.041817 8.236235 7.545093 9.753051 6.120079 12.211375 5.715206 5.372342 3.328184 4.433006 3.965331 10.919512 12.551466 13.360121 8.405936 13.863620 14.620652 14.849860 1.099844 6.595467 6.061959 8.087664 4.494762 3.685482 9.961968 14.169559 15.471480 15.877081 1.804626 1.804790 0.000000 C15H12F2N2O3 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 0 294.1689063999998 AuxInfo=1/0/N:22,21,19,20,10,11,13,14,8,12,16,17,9,15,18,1,2,6,7,4,5,3/E:(3,4)(5,6)(7,8)(11,12)(16,17)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,20.1,21.1/rA:34FFOO1O1NNC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;;;;s6;;s8;s8;s3;s10s12;s11s12;s4s7s9;s1s9;s2s9;s5s6s7;s16;s17;s19s20;s3;s10;s11;s6;s13;s14;s7;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8975781 0.0907447 0.0834523 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= 12246 NPrTT= 64044 LenC2= 9409 LenP2D= 29886. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.45D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 225 225 225 225 225 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1111.91437015533 -1111.94670518694 -0.032335031616 -1112.01812047800 -0.071415291060 -1111.32964123655 0.688479241453 -1112.30410185769 -0.974460621142 -1112.31539505950 -0.011293201809 -1112.33578628990 -0.020391230396 -1112.33677329404 -0.000987004149 -1112.33692421974 -0.000150925696 -1112.33693198558 -0.000007765840 -1112.33702331097 -0.000091325393 -1112.33702120210 0.000002108872 -1112.33702386514 -0.000002663040 -1112.33702385088 0.000000014263 -1112.33702389451 -0.000000043635 -1112.33702389812 -0.000000003611 -1112.33702389833 -0.000000000206 -1112.33702389836 -0.000000000024 -1112.33702389835 0.000000000010 -1112.33702390 19 1.107200649057e+03 -5.866714821256e+03 2.016509058589e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274489. IVT= 200554 IEndB= 200554 NGot= 939524096 MDV= 492602548 LenX= 492602548 LenY= 492542571 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454084312. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.30D-14 1.00D-09 XBig12= 7.07D+02 1.21D+01. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.30D-14 1.00D-09 XBig12= 2.00D+02 3.26D+00. 102 vectors produced by pass 2 Test12= 1.30D-14 1.00D-09 XBig12= 8.92D-01 8.81D-02. 102 vectors produced by pass 3 Test12= 1.30D-14 1.00D-09 XBig12= 5.81D-04 2.36D-03. 87 vectors produced by pass 4 Test12= 1.30D-14 1.00D-09 XBig12= 1.63D-07 3.41D-05. 24 vectors produced by pass 5 Test12= 1.30D-14 1.00D-09 XBig12= 1.64D-11 2.50D-07. 3 vectors produced by pass 6 Test12= 1.30D-14 1.00D-09 XBig12= 3.03D-15 7.75D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 522 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.743 0.848 189.293 -3.987 0.628 86.128 527.853 -21.981 450.490 -9.544 -4.823 139.484 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2382S 2017-09-20T20:12:00.000+02:00 -24.31407 -24.29258 -18.79361 -18.75739 -18.74965 -14.05496 -14.05349 -10.04734 -10.03491 -10.02991 -10.02541 -9.96568 -9.96543 -9.95697 -9.95389 -9.95176 -9.94849 -9.94461 -9.91811 -9.91046 -9.91014 -9.90645 -1.14033 -1.12621 -0.98638 -0.96886 -0.96350 -0.88406 -0.85479 -0.82750 -0.77660 -0.73656 -0.71660 -0.69422 -0.68674 -0.64926 -0.62457 -0.59770 -0.58929 -0.57340 -0.54790 -0.53885 -0.52674 -0.51800 -0.49638 -0.48884 -0.47874 -0.46681 -0.45850 -0.44525 -0.43463 -0.42632 -0.41367 -0.40936 -0.40693 -0.40426 -0.39764 -0.38482 -0.38012 -0.37868 -0.37396 -0.36827 -0.36345 -0.35751 -0.34937 -0.34031 -0.33645 -0.33401 -0.32174 -0.30226 -0.28292 -0.26509 -0.25216 -0.25056 -0.24970 -0.23524 -0.23260 -0.21407 -0.18246 -0.10053 -0.06984 -0.05268 -0.04362 -0.02339 -0.01034 0.00689 0.03270 0.04456 0.05875 0.06927 0.08575 0.09050 0.09297 0.10541 0.10838 0.11468 0.11929 0.12318 0.13883 0.14910 0.15744 0.16408 0.16632 0.16768 0.17620 0.18388 0.19093 0.19557 0.20923 0.22129 0.22948 0.23071 0.23303 0.24139 0.24570 0.24980 0.26547 0.27061 0.27355 0.28068 0.29186 0.29679 0.29774 0.30001 0.30460 0.30748 0.31947 0.32840 0.33203 0.33404 0.34251 0.34764 0.35668 0.35826 0.36113 0.36602 0.36844 0.37030 0.37963 0.38695 0.39331 0.40246 0.40602 0.41212 0.41698 0.42637 0.43042 0.43849 0.44782 0.45063 0.47410 0.48147 0.48575 0.48778 0.49380 0.50537 0.51511 0.52499 0.54555 0.56606 0.57433 0.58047 0.59595 0.60289 0.61425 0.62733 0.62990 0.64864 0.65676 0.67148 0.69546 0.71324 0.74113 0.74901 0.76764 0.77665 0.78280 0.79153 0.81076 0.82523 0.84183 0.84845 0.86598 0.87531 0.88888 0.91466 0.91725 0.92916 0.93410 0.94263 0.95166 0.95593 0.96470 0.97293 0.99980 1.01770 1.02183 1.04266 1.04414 1.04535 1.06235 1.07693 1.09028 1.10486 1.12313 1.13560 1.16552 1.16946 1.18742 1.20361 1.22359 1.29174 1.32866 1.35350 1.38660 1.42988 1.48379 1.67510 1.70346 1.79450 1.86701 1.94506 22.21635 22.28679 22.39832 22.48621 22.50701 22.51162 22.51973 22.53978 22.57027 22.60094 22.62090 22.62411 22.70725 22.72608 22.77397 31.44721 31.50388 41.53616 41.54343 41.55867 52.94227 52.98225 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 F F O O O N N C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.218306 -0.157486 -0.265615 -0.164815 -0.211568 -0.481732 -0.493640 0.492704 -0.090922 -0.433157 -0.335952 0.318802 -0.330110 -0.343656 0.212304 0.283794 0.255120 0.277153 -0.376604 -0.382028 -0.146818 -0.537901 0.220677 0.303036 0.305904 0.251885 0.243187 0.333689 0.266068 0.268254 0.247878 0.222074 0.223071 0.244710 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 18 19 20 21 22 F F O O O N N C C C C C C C C C C C C C C C -0.218306 -0.157486 -0.265615 -0.164815 -0.211568 -0.175828 -0.159951 0.492704 -0.090922 -0.212480 -0.032916 0.318802 -0.078225 -0.100469 0.212304 0.283794 0.255120 0.277153 -0.110535 -0.113773 0.101060 0.151953 0.00000 5.51254504e-01 2.17268340e+00 -7.88535833e-01 3.42742702e+02 8.47845747e-01 1.89293061e+02 -3.98717119e+00 6.27684485e-01 8.61281432e+01 -7.7950 -2.5132 0.0003 0.0008 0.0009 0.3834 15.1977 19.3902 32.4187 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6243 19.3739 32.3467 50.5256 65.8538 70.5540 94.0609 116.2809 137.5528 166.4600 183.8908 212.0325 229.6950 241.7976 252.3017 261.1591 291.2889 330.8861 359.7333 379.6340 385.8698 414.9076 445.2422 474.8516 495.9215 509.3171 522.6371 529.4327 563.7938 570.1998 576.3770 608.3955 627.7938 648.9430 663.4708 703.0972 721.0068 738.0821 756.5769 767.3093 801.5142 812.7937 832.1053 835.3797 881.3021 889.2842 933.1277 939.9698 965.9696 967.7331 969.5129 987.6477 1000.1732 1051.5738 1101.5949 1111.4132 1118.9200 1156.3747 1159.5565 1166.9028 1182.7576 1200.9705 1221.6308 1230.7099 1232.6284 1264.1632 1308.5928 1372.5640 1375.9604 1420.6307 1434.2908 1435.6348 1447.3978 1450.2537 1466.5062 1473.7218 1499.7241 1510.5040 1575.0129 1595.8885 1619.3629 1629.7361 1634.9643 1677.5756 2959.2173 3046.9523 3114.5017 3125.4046 3159.9992 3162.5605 3170.5609 3182.7048 3193.2237 3193.6222 3515.1193 3524.2947 4.6452 6.8611 7.3907 6.7086 6.8593 5.3465 4.3687 5.4515 7.0412 10.9735 3.6228 5.9740 4.7809 1.4614 3.5765 6.8890 10.0804 7.9729 6.9320 5.3778 8.5019 3.0923 5.2747 5.0537 6.6104 5.8551 2.5128 5.5498 5.8309 1.3562 3.8819 1.2576 6.5899 5.9114 5.5369 6.4035 3.7113 6.2894 2.3646 5.7792 2.5313 1.3067 2.9492 2.2709 1.3993 7.3416 7.7344 1.3685 2.4017 2.0340 1.3685 8.2448 2.7366 2.5040 2.5750 1.2606 1.3519 1.8363 1.5673 1.1907 1.2452 2.6311 2.5787 5.1094 2.6837 2.2830 1.4401 5.3719 10.4339 3.9821 2.6753 1.2084 2.5981 2.1305 1.0503 1.0789 2.0265 2.4929 7.1612 5.4750 8.4154 6.4421 5.3005 7.7007 1.0329 1.1039 1.0900 1.0994 1.0895 1.0881 1.0946 1.0931 1.0998 1.0950 1.0775 1.0764 0.0006 0.0015 0.0046 0.0101 0.0175 0.0157 0.0228 0.0434 0.0785 0.1791 0.0722 0.1582 0.1486 0.0503 0.1341 0.2768 0.5039 0.5143 0.5285 0.4567 0.7458 0.3136 0.6161 0.6714 0.9579 0.8949 0.4044 0.9165 1.0920 0.2598 0.7598 0.2743 1.5302 1.4668 1.4360 1.8651 1.1367 2.0187 0.7975 2.0047 0.9581 0.5086 1.2031 0.9337 0.6403 3.4208 3.9679 0.7124 1.3204 1.1223 0.7579 4.7384 1.6129 1.6314 1.8411 0.9174 0.9973 1.4468 1.2416 0.9553 1.0263 2.2359 2.2674 4.5596 2.4024 2.1496 1.4529 5.9627 11.6388 4.7350 3.2427 1.4674 3.2068 2.6400 1.3308 1.3806 2.6854 3.3512 10.4665 8.2156 13.0021 10.0811 8.3480 12.7687 5.3294 6.0385 6.2297 6.3272 6.4102 6.4123 6.4832 6.5239 6.6072 6.5800 7.8443 7.8772 0.0815 1.6429 0.7669 8.7754 2.6736 4.9705 10.1359 2.9691 0.8601 0.2810 2.0029 1.3037 0.0205 0.0443 0.2729 1.2016 1.1111 6.9227 1.4150 1.2518 8.6929 0.0771 6.1339 2.9119 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