Gaussian 09 GINC-KIMIK2069 CBGUSER 000018032 EM64L-G09RevD.01 27-Apr-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 313.1673095999998 0 1 AuxInfo=1/0/N:19,21,15,17,9,14,16,10,11,18,20,12,13,22,23,1,2,3,7,8,6,4,5/E:(16,17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1,23.1/rA:32FFFO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s4s5;;s9;s9;s10;s11s12;s10;s12;s11;s13;s7s14;s15s18;s8s16;s17s20;s6s7;s1s2s3s22;s9;s9;s14;s15;s16;s17;s19;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30274.inp" -scrdir="/scratch/" chk=000018032.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000018032 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 19 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 18.9984033 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 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 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 1 2 3 4 5 6 7 7 7 8 9 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 20 21 22 23 23 23 8 8 22 18 22 32 20 10 11 24 25 12 14 13 16 13 15 17 18 26 19 27 20 28 21 29 19 30 21 31 23 1.3575 1.3575 1.3573 1.2546 1.2546 1.2263 1.396 1.3999 1.0178 1.4204 1.5144 1.5145 1.0938 1.0939 1.413 1.3837 1.413 1.3839 1.4471 1.3849 1.3848 1.3961 1.0795 1.3982 1.0849 1.396 1.0853 1.3982 1.085 1.4055 1.088 1.4054 1.0878 1.5034 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 22 4 4 5 10 10 10 11 11 24 9 9 12 9 9 13 10 10 13 11 11 12 10 10 18 12 12 19 11 11 20 13 13 21 7 7 14 15 15 18 8 8 16 17 17 20 6 6 7 1 1 1 2 2 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 22 32 32 5 20 20 11 24 25 24 25 25 12 14 14 13 16 16 13 15 15 12 17 17 18 26 26 19 27 27 20 28 28 21 29 29 14 19 19 18 30 30 16 21 21 20 31 31 7 23 23 2 3 22 3 22 22 128.1308 115.2717 116.5975 122.0614 118.9691 118.9696 101.7575 110.7492 110.7441 110.7508 110.7439 111.6904 110.4942 128.0097 121.4961 110.4896 128.009 121.5014 108.6274 120.5324 130.8402 108.6313 120.5239 130.8448 117.9609 117.0448 124.9942 118.2553 121.6332 120.1115 117.9522 119.2935 122.7543 118.2651 121.6083 120.1266 119.6528 119.5401 120.8071 120.9482 118.7858 120.2661 119.6249 119.5597 120.8154 120.9419 117.4998 121.5583 127.5247 120.8951 111.5798 106.9015 106.7783 112.0351 106.7843 111.8915 112.0926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 22 22 32 32 18 18 32 32 4 4 5 5 11 11 24 24 25 25 10 10 24 24 25 25 9 9 14 14 9 9 12 12 9 9 16 16 9 9 13 13 10 10 15 15 10 10 13 13 11 11 12 12 10 10 26 26 12 12 27 27 11 11 28 28 13 13 29 29 7 7 14 14 8 8 16 16 6 6 6 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 22 18 18 18 18 22 22 22 22 20 20 20 20 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 21 23 23 23 23 23 23 14 19 14 19 6 23 6 23 16 21 16 21 12 14 12 14 12 14 13 16 13 16 13 16 13 15 13 15 18 26 18 26 12 17 12 17 20 28 20 28 11 17 11 17 19 27 19 27 21 29 21 29 7 19 7 19 18 30 18 30 8 21 8 21 20 31 20 31 15 30 15 30 17 31 17 31 1 2 3 1 2 3 0.0161 179.9927 179.9642 -0.0592 -0.2316 179.9977 179.8209 0.0502 179.9981 -0.002 -0.0131 179.9868 -0.0061 179.9898 117.7592 -62.2449 -117.7612 62.2348 0.0104 -179.9898 -117.7537 62.2461 117.7657 -62.2346 -0.0001 -179.9888 -179.9964 0.0149 179.9758 0.0129 -0.0286 -179.9916 -0.0111 179.9897 179.9891 -0.01 -179.9898 -0.0015 0.0099 179.9983 0.0069 -179.994 179.9941 -0.0068 0.0043 179.9914 -179.9816 0.0055 0.0049 -179.9899 -179.994 0.0111 -179.9998 0.0239 -0.0401 179.9836 -0.0089 179.9934 -179.9962 0.0061 179.9947 -0.0052 0.0069 -179.9931 -0.0003 -179.999 179.9946 -0.004 -179.9817 0.0159 -0.0054 179.9923 -179.9995 -0.0009 0.0005 179.9991 -179.7814 -59.7387 60.1935 0.0067 120.0494 -120.0185 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 183 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 64771 LenC2= 9631 LenP2D= 31298. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.34D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 183 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00721 0.00893 0.01375 0.01421 0.01549 0.01689 0.01711 0.01745 0.01753 0.01854 0.01897 0.01969 0.02002 0.02062 0.02063 0.02090 0.02091 0.02205 0.02205 0.02217 0.02217 0.02227 0.02229 0.03192 0.04887 0.06217 0.08496 0.09122 0.09301 0.09846 0.10762 0.13447 0.15829 0.16000 0.16001 0.16001 0.16012 0.16025 0.20024 0.22272 0.22508 0.22711 0.23305 0.23634 0.23904 0.24547 0.24682 0.24938 0.25000 0.25000 0.25000 0.25002 0.25123 0.26146 0.27837 0.29661 0.30244 0.31135 0.34242 0.34370 0.34659 0.35064 0.35073 0.35367 0.35404 0.35417 0.36478 0.37402 0.37755 0.40572 0.40629 0.41911 0.42858 0.43682 0.43719 0.44271 0.44499 0.45243 0.45890 0.46428 0.47433 0.47544 0.47946 0.49065 0.51725 0.53552 0.55339 0.78571 0.81562 0.91372 RFO step: Lambda=-6.93642297D-07. 1 2 3 0.00115400 0.00000184 0.00000000 0.00000156 0.00000114 0.00000114 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.70805 2.64879 2.64896 2.44311 2.44418 2.37785 2.69383 2.60496 1.93768 2.79678 2.87744 2.87705 2.09245 2.09245 2.70055 2.64962 2.70746 2.64532 2.77613 2.67169 2.67386 2.68823 2.06281 2.65720 2.06870 2.67756 2.06597 2.66027 2.06873 2.69231 2.07332 2.67617 2.06531 2.94301 2.22792 2.02580 2.02947 2.16119 2.06236 2.05964 1.79532 1.95302 1.95302 1.95440 1.95441 1.85634 1.91955 2.24308 2.12055 1.91975 2.25703 2.10640 1.89751 2.09657 2.28910 1.89264 2.10650 2.28404 2.05885 2.12955 2.09479 2.07518 2.11620 2.09180 2.05195 2.14774 2.08349 2.07891 2.11209 2.09218 2.13871 2.03530 2.10917 2.10604 2.08934 2.08780 2.06925 2.07164 2.14230 2.08030 2.12787 2.07501 2.23489 2.07868 1.96960 1.86264 1.86261 1.96528 1.88098 1.94364 1.94375 0.00040 -3.14126 -3.14150 0.00002 0.00245 3.13888 -3.13884 -0.00241 -3.14141 0.00018 -0.00019 3.14140 0.00003 3.14158 2.10086 -1.04077 -2.10081 1.04074 -0.00001 3.14159 -2.09989 1.04171 2.09987 -1.04171 -0.00003 3.14155 -3.14159 0.00000 -3.14153 -0.00003 0.00002 3.14152 -0.00001 3.14159 3.14158 -0.00001 3.14158 0.00000 0.00000 -3.14158 0.00003 -3.14157 -3.14156 0.00002 0.00000 3.14159 3.14159 -0.00001 0.00000 -3.14159 -3.14158 0.00001 3.14149 -0.00003 -0.00001 -3.14153 -0.00002 3.14159 3.14158 0.00000 -3.14158 0.00001 0.00000 -3.14159 0.00001 3.14159 -3.14158 0.00000 -3.14150 0.00009 0.00003 -3.14157 3.14158 0.00000 -0.00001 3.14159 3.14015 -1.05154 1.04862 0.00321 2.09470 -2.08832 0.00024 -0.00002 -0.00008 0.00008 0.00008 0.00007 -0.00007 0.00004 0.00000 0.00002 0.00004 0.00004 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00003 0.00002 0.00004 0.00000 0.00002 0.00001 0.00001 0.00000 0.00002 0.00001 0.00001 0.00003 0.00001 -0.00001 0.00001 0.00016 -0.00008 0.00005 0.00003 0.00003 -0.00002 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00005 0.00004 0.00001 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00001 -0.00002 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00002 0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 0.00002 -0.00002 0.00000 -0.00011 -0.00002 0.00013 -0.00007 -0.00006 0.00011 -0.00005 0.00007 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00008 0.00009 -0.00010 0.00007 -0.00002 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00006 0.00010 0.00008 -0.00009 -0.00006 -0.00007 -0.00004 0.00010 0.00007 -0.00001 -0.00002 -0.00005 0.00005 -0.00012 -0.00004 0.00002 -0.00018 -0.00018 0.00002 0.00002 -0.00010 -0.00008 -0.00006 -0.00002 -0.00008 -0.00002 -0.00009 -0.00006 -0.00003 -0.00003 -0.00005 -0.00003 -0.00006 -0.00002 -0.00004 -0.00002 -0.00004 -0.00001 -0.00004 -0.00013 -0.00013 -0.00004 0.00018 -0.00005 0.00005 0.00003 0.00012 0.00003 0.00003 0.00004 0.00004 -0.00024 -0.00006 0.00007 -0.00001 -0.00009 0.00013 -0.00004 0.00001 0.00005 -0.00005 0.00002 0.00009 -0.00012 -0.00003 0.00010 -0.00007 0.00000 -0.00009 0.00009 -0.00007 0.00020 -0.00013 -0.00001 -0.00011 0.00013 -0.00022 0.00013 0.00009 -0.00009 0.00009 0.00000 -0.00005 -0.00008 0.00013 -0.00010 0.00018 -0.00008 0.00000 -0.00009 0.00009 0.00016 0.00012 -0.00009 0.00001 -0.00003 -0.00015 -0.00026 -0.00020 0.00009 0.00014 -0.00204 0.00208 -0.00238 0.00173 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00000 0.00012 0.00014 -0.00016 -0.00014 0.00001 0.00001 -0.00012 -0.00012 0.00014 0.00013 0.00002 0.00002 0.00001 0.00000 -0.00003 0.00004 -0.00001 0.00006 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00007 0.00002 0.00001 -0.00005 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00006 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00202 0.00213 0.00203 -0.00169 -0.00158 -0.00168 0.00070 -0.00040 -0.00042 0.00000 0.00000 0.00016 -0.00016 0.00022 0.00008 0.00007 0.00037 0.00035 -0.00005 -0.00005 0.00020 0.00015 0.00010 0.00004 0.00019 0.00003 0.00017 0.00008 0.00008 0.00008 0.00011 0.00003 0.00013 0.00005 0.00008 0.00003 0.00008 0.00000 0.00008 0.00037 -0.00002 0.00025 -0.00023 0.00020 -0.00013 -0.00007 -0.00025 -0.00006 -0.00007 -0.00010 -0.00010 0.00054 0.00013 -0.00014 0.00001 0.00018 -0.00027 0.00009 -0.00003 -0.00009 0.00012 -0.00003 -0.00021 0.00025 0.00007 -0.00018 0.00010 0.00001 0.00019 -0.00020 0.00015 -0.00043 0.00028 0.00003 0.00024 -0.00027 0.00026 -0.00011 -0.00015 0.00015 -0.00017 0.00002 0.00009 0.00016 -0.00025 0.00020 -0.00039 0.00019 -0.00031 0.00006 0.00026 -0.00044 -0.00045 0.00027 -0.00008 0.00032 0.00030 -0.00005 -0.00004 0.00000 0.00001 -0.00050 0.00054 -0.00055 0.00049 -0.00004 -0.00005 0.00006 0.00005 -0.00001 0.00000 -0.00031 -0.00030 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-0.00001 -0.00012 0.00013 0.00004 -0.00007 0.00003 0.00001 0.00010 -0.00011 0.00008 -0.00023 0.00015 0.00002 0.00012 -0.00014 0.00004 0.00003 -0.00007 0.00006 -0.00008 0.00002 0.00004 0.00009 -0.00013 0.00010 -0.00021 0.00011 -0.00031 -0.00003 0.00035 -0.00029 -0.00032 0.00019 -0.00006 0.00029 0.00015 -0.00030 -0.00024 0.00009 0.00015 -0.00254 0.00261 -0.00293 0.00222 -0.00003 -0.00004 0.00004 0.00004 -0.00003 0.00000 -0.00019 -0.00017 0.00014 0.00017 0.00002 0.00001 0.00017 0.00016 -0.00014 -0.00014 0.00003 0.00003 0.00001 0.00000 -0.00004 0.00004 -0.00001 0.00007 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00002 0.00001 -0.00006 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00007 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00244 0.00240 0.00262 -0.00221 -0.00224 -0.00202 2.70871 2.64849 2.64861 2.44309 2.44417 2.37797 2.69371 2.60506 1.93772 2.79686 2.87763 2.87723 2.09242 2.09242 2.70065 2.64969 2.70750 2.64534 2.77623 2.67171 2.67395 2.68825 2.06286 2.65725 2.06875 2.67757 2.06604 2.66030 2.06876 2.69233 2.07336 2.67615 2.06535 2.94325 2.22776 2.02601 2.02941 2.16132 2.06228 2.05959 1.79519 1.95298 1.95298 1.95435 1.95435 1.85665 1.91962 2.24301 2.12055 1.91984 2.25689 2.10645 1.89749 2.09653 2.28917 1.89263 2.10638 2.28417 2.05889 2.12948 2.09482 2.07519 2.11630 2.09170 2.05203 2.14751 2.08365 2.07893 2.11222 2.09203 2.13875 2.03533 2.10911 2.10610 2.08926 2.08782 2.06929 2.07173 2.14217 2.08040 2.12766 2.07512 2.23458 2.07865 1.96995 1.86235 1.86229 1.96546 1.88092 1.94394 1.94390 0.00010 -3.14150 -3.14142 0.00017 -0.00010 3.14149 3.14142 -0.00018 -3.14144 0.00015 -0.00015 3.14144 0.00000 3.14158 2.10067 -1.04093 -2.10068 1.04091 0.00001 -3.14158 -2.09972 1.04187 2.09974 -1.04185 0.00000 3.14158 -3.14159 0.00000 -3.14158 0.00001 0.00001 3.14159 -0.00001 3.14159 3.14158 -0.00001 3.14159 0.00000 0.00000 -3.14159 0.00001 -3.14159 -3.14157 0.00001 0.00000 -3.14159 3.14158 -0.00001 0.00001 -3.14159 -3.14158 0.00001 3.14158 0.00000 0.00000 -3.14159 0.00001 3.14159 -3.14159 -0.00001 -3.14159 0.00001 0.00000 -3.14159 0.00000 3.14159 -3.14159 0.00000 -3.14159 0.00001 0.00000 -3.14159 3.14158 0.00000 -0.00001 3.14159 -3.14060 -1.04914 1.05125 0.00100 2.09246 -2.09034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000245 0.000040 0.005982 0.001154 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.269044e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 4 5 6 7 7 7 8 9 9 9 9 10 10 11 11 12 12 13 14 14 15 15 16 16 17 17 18 19 20 21 22 23 23 23 8 8 22 18 22 32 20 10 11 24 25 12 14 13 16 13 15 17 18 26 19 27 20 28 21 29 19 30 21 31 23 1.433 1.4017 1.4018 1.2928 1.2934 1.2583 1.4255 1.3785 1.0254 1.48 1.5227 1.5225 1.1073 1.1073 1.4291 1.4021 1.4327 1.3998 1.4691 1.4138 1.4149 1.4225 1.0916 1.4061 1.0947 1.4169 1.0933 1.4078 1.0947 1.4247 1.0972 1.4162 1.0929 1.5574 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0002 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 18 18 22 4 4 5 10 10 10 11 11 24 9 9 12 9 9 13 10 10 13 11 11 12 10 10 18 12 12 19 11 11 20 13 13 21 7 7 14 15 15 18 8 8 16 17 17 20 6 6 7 1 1 1 2 2 3 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 22 32 32 5 20 20 11 24 25 24 25 25 12 14 14 13 16 16 13 15 15 12 17 17 18 26 26 19 27 27 20 28 28 21 29 29 14 19 19 18 30 30 16 21 21 20 31 31 7 23 23 2 3 22 3 22 22 127.6502 116.0699 116.2798 123.8268 118.1643 118.0088 102.8642 111.8997 111.8998 111.9791 111.9794 106.3607 109.9822 128.5193 121.4985 109.9936 129.3184 120.688 108.7195 120.1247 131.1558 108.4405 120.6936 130.866 117.9636 122.014 120.0224 118.8992 121.2492 119.8515 117.5683 123.0565 119.3752 119.1129 121.0141 119.873 122.5389 116.6144 120.8468 120.6672 119.7106 119.6222 118.5591 118.6963 122.7446 119.1927 121.918 118.8893 128.0498 119.0997 112.8499 106.7214 106.7198 112.602 107.7723 111.3626 111.3689 -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 = -0.0001|-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 = 0.0001|-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 D76 D77 D78 D79 D80 D81 22 22 32 32 18 18 32 32 4 4 5 5 11 11 24 24 25 25 10 10 24 24 25 25 9 9 14 14 9 9 12 12 9 9 16 16 9 9 13 13 10 10 15 15 10 10 13 13 11 11 12 12 10 10 26 26 12 12 27 27 11 11 28 28 13 13 29 29 7 7 14 14 8 8 16 16 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 22 22 22 22 22 18 18 18 18 22 22 22 22 20 20 20 20 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 16 16 16 16 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 19 19 19 19 21 21 21 21 23 23 23 23 23 14 19 14 19 6 23 6 23 16 21 16 21 12 14 12 14 12 14 13 16 13 16 13 16 13 15 13 15 18 26 18 26 12 17 12 17 20 28 20 28 11 17 11 17 19 27 19 27 21 29 21 29 7 19 7 19 18 30 18 30 8 21 8 21 20 31 20 31 15 30 15 30 17 31 17 31 1 2 3 1 2 0.0228 -179.981 -179.9948 0.0013 0.1401 179.8443 180.1578 -0.138 -179.9897 0.0104 -0.011 179.989 0.0016 179.9994 120.3706 -59.6317 -120.3677 59.63 -0.0007 -180.0002 -120.3149 59.6856 120.3138 -59.6856 -0.002 179.9978 -179.9999 -0.0002 -179.9967 -0.0019 0.0009 179.9956 -0.0005 180.0 179.9991 -0.0005 179.9995 0.0 0.0001 -179.9994 0.0015 -179.999 -179.9982 0.0013 0.0002 -180.0002 179.9999 -0.0005 0.0003 -179.9999 -179.9992 0.0007 179.9943 -0.0017 -0.0005 -179.9965 -0.001 179.9996 -180.0006 0.0 -179.9994 0.0006 0.0001 -179.9999 0.0004 179.9998 -179.9995 -0.0001 -179.9945 0.005 0.0018 -179.9988 179.9992 -0.0003 -0.0008 179.9998 -180.0825 -60.2491 60.0817 0.184 120.0175 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001 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 0 313.1673095999998 AuxInfo=1/0/N:19,21,15,17,9,14,16,10,11,18,20,12,13,22,23,1,2,3,7,8,6,4,5/E:(16,17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1,23.1/rA:32FFFO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s4s5;;s9;s9;s10;s11s12;s10;s12;s11;s13;s7s14;s15s18;s8s16;s17s20;s6s7;s1s2s3s22;s9;s9;s14;s15;s16;s17;s19;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.181049 0.000000 2.179160 2.179206 0.000000 12.988234 13.446769 13.450465 0.000000 12.616840 12.769382 12.773400 2.195247 0.000000 3.510136 2.885007 2.891640 11.058015 10.190925 0.000000 2.527957 3.360928 3.362858 10.488870 10.090714 2.356828 0.000000 12.158348 12.492349 12.496189 1.254637 1.254564 10.021617 9.636185 0.000000 7.505079 7.583559 7.587422 6.123535 5.218184 4.997998 5.015260 5.036677 0.000000 6.188296 6.531859 6.535383 6.962835 6.428568 4.182252 3.662531 6.023471 1.514399 0.000000 8.528067 8.826929 8.830670 4.688118 4.102137 6.370065 6.000118 3.685490 1.514456 2.349823 0.000000 6.636822 7.321972 7.325092 6.363515 6.284220 5.280870 4.172477 5.620805 2.405896 1.412998 2.323161 0.000000 8.077859 8.678633 8.681951 4.916642 4.940071 6.488801 5.596352 4.196974 2.405884 2.323098 1.413005 1.447069 0.000000 4.901627 5.173755 5.177255 8.346403 7.747924 2.857541 2.413746 7.395219 2.605573 1.383747 3.711633 2.440143 3.641248 0.000000 5.950161 6.971028 6.973472 7.331075 7.515456 5.381171 3.706433 6.736989 3.718214 2.429587 3.682352 1.384928 2.575497 2.839530 0.000000 9.899293 10.123814 10.127727 3.567913 2.720626 7.600039 7.372192 2.434517 2.605732 3.711752 1.383876 3.641456 2.440327 5.047924 4.951008 0.000000 9.118718 9.872878 9.875987 4.122341 4.744344 7.808259 6.712536 3.729558 3.718077 3.682219 2.429409 2.575458 1.384833 4.950748 3.258442 2.839491 0.000000 3.890802 4.640869 4.643366 9.101598 8.773728 3.011388 1.395976 8.271285 3.835771 2.382293 4.671877 2.776675 4.201904 1.396076 2.439596 6.053581 5.324221 0.000000 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7.461547 7.456631 6.471567 6.375922 5.381291 4.239507 5.713627 2.418260 1.429068 2.354232 0.000000 8.265695 8.850193 8.845102 5.002961 5.011747 6.628046 5.689467 4.266859 2.421209 2.355403 1.432726 1.469063 0.000000 5.109587 5.321635 5.318248 8.490264 7.859726 2.940092 2.497436 7.518494 2.635091 1.402120 3.760635 2.470217 3.691236 0.000000 6.043366 7.057121 7.051931 7.457710 7.636599 5.436153 3.728435 6.854218 3.756736 2.463552 3.743249 1.413799 2.625016 2.871335 0.000000 10.149452 10.353397 10.348847 3.652980 2.766660 7.796585 7.505869 2.490585 2.641642 3.761078 1.399841 3.683533 2.461587 5.116277 5.021529 0.000000 9.302391 10.054755 10.049218 4.179485 4.813913 7.967091 6.818632 3.781797 3.763964 3.743771 2.474745 2.623033 1.414946 5.028784 3.325290 2.869435 0.000000 4.033685 4.729608 4.725799 9.253151 8.905159 3.027933 1.425513 8.407874 3.885455 2.420773 4.740243 2.816078 4.263969 1.422548 2.459796 6.138739 5.409010 0.000000 4.638458 5.753340 5.748593 8.796677 8.804228 4.425218 2.425189 8.117388 4.317470 2.810570 4.730943 2.428476 3.850532 2.476251 1.406130 6.096541 4.709191 1.424710 0.000000 10.983612 11.377412 11.372342 2.380767 2.379316 8.940643 8.365847 1.479991 3.878889 4.721982 2.408957 4.235744 2.786905 6.122414 5.381465 1.416906 2.435583 6.952013 6.637417 0.000000 10.628216 11.265765 11.260255 2.772103 3.652743 9.036513 8.092740 2.491721 4.336280 4.740602 2.831195 3.853540 2.433536 6.110440 4.711924 2.486733 1.407756 6.669599 6.077631 1.416166 0.000000 2.488872 2.445501 2.445663 11.512161 10.865426 1.258306 1.378484 10.553104 5.581696 4.430347 6.794651 5.235839 6.618287 3.034610 4.963504 8.140153 7.858064 2.516538 3.746687 9.151720 9.051378 0.000000 1.433040 1.401681 1.401767 13.007557 12.415233 2.432042 2.448045 12.076915 7.136983 5.949094 8.324653 6.641728 8.065093 4.566477 6.170506 9.681612 9.245258 3.836464 4.830289 10.660361 10.489047 1.557374 0.000000 7.978152 7.980937 7.721946 6.591241 5.438950 5.168023 5.429155 5.428863 1.107277 2.191419 2.192228 3.182823 3.186193 3.001528 4.450135 3.013111 4.458888 4.311402 4.891654 4.312219 4.913632 5.724772 7.264823 0.000000 7.978522 7.726806 7.979132 6.591293 5.439019 5.169072 5.429083 5.428861 1.107277 2.191420 2.192232 3.182805 3.186189 3.001520 4.450102 3.013117 4.458886 4.311368 4.891618 4.312220 4.913633 5.724810 7.265731 1.772808 0.000000 5.125306 4.928564 4.926389 9.108511 8.229321 2.223475 2.747467 8.047298 2.941122 2.186386 4.319424 3.469310 4.540481 1.091593 3.962793 5.573430 5.928825 2.183830 3.462279 6.728056 6.899273 2.749259 4.296319 3.057143 3.057109 0.000000 6.687399 7.888687 7.883150 7.337787 7.842769 6.466910 4.594485 6.916188 4.609335 3.464315 4.287239 2.191573 2.953405 3.966004 1.094709 5.412821 3.169158 3.449688 2.169788 5.492835 4.568865 5.898998 6.991957 5.321952 5.321917 5.057403 0.000000 10.701983 10.716432 10.712309 3.967970 2.414616 8.054062 8.068238 2.683274 2.972390 4.344139 2.196438 4.550204 3.471919 5.597355 5.937182 1.093265 3.961869 6.764784 6.903580 2.173145 3.462646 8.549467 10.106052 3.095364 3.095369 5.864299 6.419405 0.000000 9.198369 10.155610 10.149806 4.834508 5.781725 8.298079 6.862505 4.661066 4.610437 4.279511 3.472149 2.945268 2.190138 5.413069 3.162791 3.964157 1.094723 5.513174 4.561543 3.430170 2.171492 8.024078 9.310517 5.324429 5.324425 6.408072 2.653905 5.056511 0.000000 4.254502 5.711082 5.706325 9.616572 9.777722 4.915335 2.625278 9.022955 5.413664 3.907622 5.766706 3.425267 4.776733 3.464331 2.170292 7.108634 5.457079 2.186042 1.097152 7.548232 6.857916 4.001539 4.769107 5.972820 5.972782 4.360161 2.494798 7.953711 5.119944 0.000000 11.489699 12.221574 12.215822 2.412937 3.961548 10.067427 9.008616 2.676666 5.429089 5.782153 3.923139 4.793496 3.439853 7.131037 5.481918 3.458890 2.191606 7.595727 6.879878 2.166908 1.092917 10.025513 11.430476 5.989018 5.989019 7.955280 5.155040 4.335843 2.530938 7.565960 0.000000 2.100705 3.505631 3.502955 11.213156 10.977926 3.232796 1.025376 10.432058 5.961139 4.510749 6.814113 4.743190 6.212169 3.387039 3.942994 8.213943 7.209062 2.090027 2.538995 8.962233 8.546749 2.050184 2.491208 6.314417 6.314321 3.756954 4.622669 8.854809 7.100312 2.286330 9.393696 0.000000 1.0416581 0.0767689 0.0725320 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= 225 226 226 226 226 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 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= 64771 LenC2= 9534 LenP2D= 30919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.58D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 226 226 227 227 227 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1209.71866156660 -1209.86882715527 -0.150165588671 -1210.03138969370 -0.162562538428 -1206.58682377087 3.444565922825 -1209.77896020895 -3.192136438083 -1210.18765707056 -0.408696861602 -1210.21859302573 -0.030935955179 -1210.22144134070 -0.002848314965 -1210.23004932405 -0.008607983355 -1210.23125478938 -0.001205465329 -1210.23129589183 -0.000041102448 -1210.23129860304 -0.000002711204 -1210.23136179535 -0.000063192316 -1210.23136626994 -0.000004474588 -1210.23136439130 0.000001878644 -1210.23136660658 -0.000002215282 -1210.23136669323 -0.000000086650 -1210.23136670299 -0.000000009758 -1210.23136670343 -0.000000000439 -1210.23136670355 -0.000000000124 -1210.23136670360 -0.000000000051 -1210.23136670 21 1.206567558000e+03 -6.390444378864e+03 2.197504660789e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206102 IEndB= 206102 NGot= 402653184 MDV= 402525475 LenX= 402525475 LenY= 402463530 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.51618254e+00 -1.77484450e+00 2.95775589e-03 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 9 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 0.011346804 -0.055172484 -0.000215179 0.015881343 0.017321802 -0.036188540 0.015808763 0.017575303 0.036296809 -0.034705929 -0.040378709 -0.000028535 -0.003326109 0.053522498 0.000019759 -0.012475616 0.043277857 0.000072347 0.017866425 0.002423426 0.000168224 0.000565324 -0.001757072 0.000018690 -0.001459610 -0.013334047 -0.000068429 -0.004158924 0.003933757 -0.000010130 0.003886147 0.008351967 0.000007148 -0.007825294 0.006381972 0.000016776 0.008623271 0.003207886 -0.000006627 -0.016756901 0.016218745 0.000071468 0.009113668 -0.011849173 0.000010814 0.008100663 0.013814364 0.000026105 -0.010772886 -0.007178957 -0.000001295 0.004255847 0.007989091 -0.000076943 0.001571435 -0.012429103 -0.000007689 0.019692942 -0.014268918 -0.000019853 -0.005047457 -0.016271026 -0.000004806 -0.019346805 -0.043029094 -0.000131199 -0.007978280 0.012409509 0.000018412 0.001294117 0.009644315 0.002364213 0.001295745 0.009629701 -0.002315921 0.011125863 0.003395618 -0.000023797 -0.002190687 -0.006206570 -0.000006962 -0.007088380 0.004190159 -0.000002827 0.000503164 -0.006357429 -0.000007393 0.005117110 -0.004223839 -0.000000536 -0.007435561 0.002726716 0.000000639 0.004519809 -0.003558264 0.000025259 0.055172484 0.014735613 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1210.25735594930 -1210.25738211978 -0.000026170476 -1210.25738130759 0.000000812186 -1210.25738241127 -0.000001103685 -1210.25738244063 -0.000000029358 -1210.25738247069 -0.000000030053 -1210.25738248159 -0.000000010909 -1210.25738248192 -0.000000000324 -1210.25738248195 -0.000000000028 -1210.25738248193 0.000000000015 -1210.25738248 10 1.204896971323e+03 -6.321528497919e+03 2.164197398195e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 206102 IEndB= 206102 NGot= 402653184 MDV= 402525475 LenX= 402525475 LenY= 402463530 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 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 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 V -24.339112 -24.333052 -24.333032 -18.799978 -18.799928 -18.795819 -14.211141 -14.097183 -10.182336 -10.065521 -9.996143 -9.981100 -9.951942 -9.950087 -9.949841 -9.948341 -9.946421 -9.945726 -9.944817 -9.944278 -9.942900 -9.939201 -9.937616 -1.221100 -1.144621 -1.143798 -1.108741 -1.009812 -0.953193 -0.919007 -0.846947 -0.813753 -0.778082 -0.740038 -0.729943 -0.713704 -0.695376 -0.664180 -0.653957 -0.612638 -0.595083 -0.586847 -0.562270 -0.552293 -0.546554 -0.542659 -0.536908 -0.503748 -0.502942 -0.476564 -0.469426 -0.468901 -0.441726 -0.435675 -0.430935 -0.428631 -0.427324 -0.419790 -0.419646 -0.417446 -0.414775 -0.407935 -0.397473 -0.396160 -0.386910 -0.383237 -0.373464 -0.373284 -0.362763 -0.359055 -0.355262 -0.334351 -0.330119 -0.318354 -0.274891 -0.270198 -0.263004 -0.261734 -0.257507 -0.255164 -0.238471 -0.225333 -0.142050 -0.109683 -0.080970 -0.069684 -0.063784 -0.020797 -0.008471 0.013748 0.036505 0.047726 0.048915 0.060353 0.066100 0.077697 0.086126 0.097793 0.103584 0.105439 0.109640 0.121918 0.131972 0.142896 0.151562 0.158052 0.167693 0.173590 0.176054 0.185151 0.192692 0.196358 0.205314 0.216874 0.222478 0.226422 0.238266 0.239225 0.253275 0.260299 0.261339 0.267562 0.269920 0.274017 0.280975 0.289963 0.290419 0.295324 0.301126 0.309442 0.314083 0.325481 0.332296 0.336442 0.346537 0.349401 0.353835 0.361559 0.366270 0.367371 0.376098 0.384365 0.386126 0.387791 0.393273 0.412932 0.417381 0.419791 0.427028 0.437116 0.462746 0.470815 0.471842 0.487919 0.496384 0.499041 0.504418 0.509896 0.534042 0.548094 0.557418 0.563807 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6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 1 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13103 0.86124 1.03008 0.91298 1.39918 1.09884 1.40891 0.49810 0.33257 0.50811 1.13105 0.86122 1.03391 0.91133 1.34439 1.36327 1.19797 0.44814 0.46884 0.37400 1.13105 0.86122 1.03392 0.91132 1.34554 1.36405 1.19599 0.44889 0.46931 0.37283 1.13276 0.85883 0.99104 0.92939 1.12274 1.12106 1.04246 0.31988 0.31926 0.37358 1.13276 0.85883 0.99099 0.92931 1.35911 0.88444 1.04283 0.44706 0.19120 0.37425 1.13256 0.85911 0.98024 0.86495 1.29647 1.05155 1.01734 0.41207 0.21627 0.36936 1.15914 0.83111 0.82503 0.75422 0.98138 1.00026 1.14037 0.15745 0.14362 0.46885 1.15966 0.83046 0.89367 0.65035 0.99967 0.94675 0.96187 0.16443 0.06122 0.31511 1.17419 0.81414 0.72009 0.69620 0.85352 0.91470 0.93926 0.17962 0.14910 0.24987 1.17439 0.81368 0.75367 0.45347 0.92996 0.89998 0.75011 -0.13279 -0.16358 0.21104 1.17438 0.81373 0.75265 0.43975 0.92041 0.90311 0.76158 -0.10627 -0.18807 0.21362 1.17433 0.81372 0.75246 0.46640 0.90816 0.92449 0.78457 -0.06805 -0.17694 0.22051 1.17437 0.81369 0.75682 0.47158 0.91885 0.92382 0.75795 -0.06151 -0.17121 0.21571 1.17429 0.81392 0.74304 0.62755 0.92491 0.94559 0.77306 0.10374 0.21608 0.22537 1.17436 0.81402 0.75010 0.55474 0.91714 0.94379 0.75816 0.08898 0.14069 0.23033 1.17433 0.81393 0.74734 0.62036 0.91895 0.96042 0.75163 0.16275 0.21783 0.20987 1.17435 0.81402 0.74818 0.56586 0.91202 0.94610 0.76477 0.03866 0.16176 0.23866 1.17438 0.81407 0.76559 0.30299 0.79646 0.95843 0.81553 -0.11710 -0.25913 0.20289 1.17434 0.81408 0.74658 0.57191 0.92924 0.90869 0.78830 0.18338 0.10523 0.25671 1.17439 0.81397 0.76767 0.36090 0.78613 0.94004 0.84580 -0.08215 -0.24318 0.22755 1.17438 0.81403 0.75456 0.57013 0.95262 0.91837 0.74133 0.14043 0.10394 0.21664 1.17443 0.81426 0.79112 0.23837 0.87068 0.86109 0.79088 0.08346 0.07203 0.16548 1.17493 0.81370 0.82129 0.35285 0.90022 0.67947 0.69315 0.11339 0.08106 0.07127 0.50318 0.23529 0.50318 0.23531 0.50512 0.17741 0.51472 0.23632 0.50628 0.19327 0.51443 0.23573 0.51393 0.25241 0.50631 0.20547 0.48557 0.16033 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 F 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 -0.181046 -0.134116 -0.134113 -0.210988 -0.210787 -0.199913 -0.461432 0.016799 -0.690686 0.310069 0.315102 0.200347 0.199936 -0.547547 -0.372309 -0.577418 -0.364378 0.545873 -0.478465 0.408885 -0.386432 0.138199 0.298674 0.261528 0.261514 0.317474 0.248961 0.300447 0.249841 0.233656 0.288217 0.354109 0.00000 1.22084232e+00 -1.72199397e+00 -3.79449976e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1031 -4.3769 -0.0096 5.3653 -199.5676 -121.6974 -132.2188 -4.2543 -0.0221 -0.0050 -48.4063 29.4638 18.9424 -4.2543 -0.0221 -0.0050 293.0228 -31.9843 -0.1045 -4.7485 -117.8614 -0.3004 -1.3210 9.1080 -0.0525 0.0081 -18542.6771 -1110.1326 -209.2979 217.9719 0.2193 33.1727 -0.1798 -0.1051 -0.2015 -2708.4767 -2406.6678 -243.6530 -0.1738 -0.0006 -7.5102 0 -1210.2573825 4.253E-9 7.941E-5 -35.9888819,21.9056482,14.0832337,-3.1629791,-0.0164329,-0.0037115 C01 [X(C15H9F3N2O3)] 1.2208423 -1.721994 -0.0037945 @ 0.000108393 -0.000224190 0.000005569 0.000037871 -0.000013840 0.000034185 -0.000022920 -0.000038588 -0.000067470 -0.000042182 -0.000073316 -0.000016768 0.000001100 0.000073704 -0.000016958 -0.000058462 0.000063233 -0.000213627 -0.000141093 -0.000040885 -0.000100207 0.000017668 -0.000004997 0.000048187 0.000007865 0.000135197 0.000002934 0.000017573 -0.000052855 -0.000000008 -0.000049167 -0.000063522 -0.000000082 -0.000002703 -0.000002539 0.000002844 0.000046591 0.000005687 -0.000001922 -0.000022723 -0.000003398 -0.000008570 0.000002538 0.000004513 0.000006178 -0.000005651 -0.000012460 -0.000002602 -0.000022455 0.000001288 0.000000911 0.000113786 0.000065770 -0.000020899 -0.000025759 -0.000000043 -0.000003215 -0.000005283 -0.000025248 -0.000011524 0.000015079 0.000032697 -0.000002780 -0.000042402 -0.000033543 0.000523526 0.000041433 0.000282889 -0.000134219 -0.000005292 -0.000023867 0.000003621 -0.000005893 -0.000023723 -0.000003696 0.000018636 0.000013896 0.000006010 0.000011917 -0.000016820 0.000000231 0.000012717 0.000016398 0.000000282 -0.000018291 -0.000015671 0.000000309 0.000005076 -0.000010124 -0.000002547 0.000001931 -0.000021162 0.000000114 0.000010102 0.000005519 -0.000027805 313.1673095999998 AuxInfo=1/0/N:19,21,15,17,9,14,16,10,11,18,20,12,13,22,23,1,2,3,7,8,6,4,5/E:(16,17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1,23.1/rA:32FFFO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s4s5;;s9;s9;s10;s11s12;s10;s12;s11;s13;s7s14;s15s18;s8s16;s17s20;s6s7;s1s2s3s22;s9;s9;s14;s15;s16;s17;s19;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2076 CBGUSER 000018032 EM64L-G09RevD.01 27-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H9F3N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 313.1673095999998 0 1 AuxInfo=1/0/N:19,21,15,17,9,14,16,10,11,18,20,12,13,22,23,1,2,3,7,8,6,4,5/E:(16,17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1,23.1/rA:32FFFO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s4s5;;s9;s9;s10;s11s12;s10;s12;s11;s13;s7s14;s15s18;s8s16;s17s20;s6s7;s1s2s3s22;s9;s9;s14;s15;s16;s17;s19;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2373.inp" -scrdir="/scratch/" chk=000018032-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000018032 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 19 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 18.9984033 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 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 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| 0.000523 0.000080 0.007254 0.001782 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.325185e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1742.1767684805 248 588 248 82 82 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.1673095999998 AuxInfo=1/0/N:19,21,15,17,9,14,16,10,11,18,20,12,13,22,23,1,2,3,7,8,6,4,5/E:(16,17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1,23.1/rA:32FFFO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s4s5;;s9;s9;s10;s11s12;s10;s12;s11;s13;s7s14;s15s18;s8s16;s17s20;s6s7;s1s2s3s22;s9;s9;s14;s15;s16;s17;s19;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.274681 0.000000 2.274726 2.264758 0.000000 13.267756 13.729270 13.723840 0.000000 12.914493 13.048944 13.044281 2.281680 0.000000 3.642408 2.944553 2.943483 11.321324 10.436962 0.000000 2.643949 3.428370 3.425837 10.676100 10.270605 2.371018 0.000000 12.441517 12.767586 12.762538 1.292837 1.293406 10.270312 9.814668 0.000000 7.744672 7.786929 7.783164 6.240361 5.296343 5.161050 5.124546 5.128290 0.000000 6.393207 6.695018 6.690930 7.088208 6.522786 4.297351 3.749457 6.127848 1.522676 0.000000 8.756624 9.028237 9.023714 4.789111 4.165126 6.534523 6.114281 3.760498 1.522471 2.380908 0.000000 6.799088 7.461547 7.456631 6.471566 6.375921 5.381291 4.239507 5.713627 2.418260 1.429068 2.354232 0.000000 8.265696 8.850193 8.845102 5.002961 5.011746 6.628046 5.689467 4.266859 2.421210 2.355403 1.432727 1.469063 0.000000 5.109588 5.321634 5.318247 8.490264 7.859726 2.940091 2.497436 7.518495 2.635092 1.402120 3.760635 2.470218 3.691237 0.000000 6.043367 7.057121 7.051931 7.457710 7.636598 5.436152 3.728435 6.854218 3.756736 2.463552 3.743249 1.413799 2.625016 2.871335 0.000000 10.149453 10.353397 10.348847 3.652979 2.766659 7.796585 7.505869 2.490585 2.641642 3.761078 1.399840 3.683532 2.461587 5.116278 5.021529 0.000000 9.302391 10.054755 10.049218 4.179485 4.813913 7.967090 6.818632 3.781797 3.763964 3.743771 2.474745 2.623033 1.414945 5.028785 3.325289 2.869435 0.000000 4.033686 4.729607 4.725798 9.253150 8.905158 3.027933 1.425513 8.407874 3.885455 2.420773 4.740243 2.816078 4.263969 1.422548 2.459796 6.138739 5.409010 0.000000 4.638459 5.753339 5.748593 8.796676 8.804227 4.425217 2.425189 8.117388 4.317470 2.810569 4.730943 2.428476 3.850532 2.476251 1.406130 6.096541 4.709191 1.424710 0.000000 10.983613 11.377412 11.372341 2.380767 2.379316 8.940642 8.365847 1.479992 3.878889 4.721982 2.408957 4.235744 2.786904 6.122415 5.381465 1.416906 2.435583 6.952013 6.637417 0.000000 10.628216 11.265764 11.260255 2.772103 3.652743 9.036513 8.092740 2.491721 4.336280 4.740602 2.831196 3.853540 2.433535 6.110441 4.711924 2.486733 1.407756 6.669599 6.077631 1.416166 0.000000 2.488872 2.445501 2.445662 11.512161 10.865426 1.258307 1.378484 10.553105 5.581697 4.430347 6.794651 5.235839 6.618288 3.034610 4.963504 8.140153 7.858064 2.516538 3.746687 9.151720 9.051378 0.000000 1.433040 1.401681 1.401767 13.007557 12.415232 2.432042 2.448045 12.076915 7.136984 5.949094 8.324653 6.641728 8.065093 4.566477 6.170507 9.681612 9.245258 3.836464 4.830289 10.660361 10.489047 1.557373 0.000000 7.978152 7.980937 7.721946 6.591241 5.438950 5.168023 5.429156 5.428864 1.107277 2.191419 2.192228 3.182822 3.186193 3.001528 4.450135 3.013112 4.458888 4.311402 4.891653 4.312219 4.913633 5.724772 7.264823 0.000000 7.978523 7.726806 7.979132 6.591293 5.439018 5.169072 5.429083 5.428861 1.107277 2.191420 2.192231 3.182805 3.186189 3.001521 4.450102 3.013116 4.458885 4.311368 4.891618 4.312220 4.913633 5.724811 7.265731 1.772808 0.000000 5.125306 4.928563 4.926389 9.108511 8.229320 2.223475 2.747467 8.047299 2.941123 2.186385 4.319424 3.469310 4.540482 1.091593 3.962793 5.573431 5.928825 2.183830 3.462279 6.728056 6.899274 2.749259 4.296319 3.057143 3.057109 0.000000 6.687399 7.888687 7.883150 7.337787 7.842769 6.466910 4.594485 6.916188 4.609336 3.464315 4.287240 2.191574 2.953405 3.966005 1.094710 5.412822 3.169158 3.449688 2.169788 5.492835 4.568865 5.898998 6.991957 5.321952 5.321917 5.057403 0.000000 10.701984 10.716432 10.712309 3.967970 2.414616 8.054062 8.068239 2.683274 2.972390 4.344139 2.196438 4.550204 3.471920 5.597356 5.937182 1.093266 3.961869 6.764784 6.903579 2.173145 3.462646 8.549467 10.106052 3.095365 3.095369 5.864300 6.419406 0.000000 9.198369 10.155610 10.149805 4.834508 5.781725 8.298079 6.862504 4.661066 4.610437 4.279511 3.472150 2.945268 2.190138 5.413069 3.162790 3.964157 1.094723 5.513174 4.561543 3.430170 2.171492 8.024078 9.310516 5.324429 5.324425 6.408072 2.653905 5.056511 0.000000 4.254502 5.711081 5.706324 9.616572 9.777722 4.915334 2.625277 9.022955 5.413664 3.907621 5.766707 3.425268 4.776733 3.464331 2.170292 7.108634 5.457079 2.186041 1.097153 7.548232 6.857917 4.001538 4.769106 5.972820 5.972781 4.360161 2.494799 7.953711 5.119944 0.000000 11.489699 12.221574 12.215822 2.412937 3.961548 10.067427 9.008616 2.676666 5.429089 5.782154 3.923139 4.793497 3.439853 7.131038 5.481918 3.458890 2.191606 7.595727 6.879878 2.166908 1.092917 10.025513 11.430476 5.989018 5.989019 7.955281 5.155040 4.335843 2.530938 7.565961 0.000000 2.100705 3.505630 3.502954 11.213156 10.977926 3.232796 1.025376 10.432058 5.961140 4.510750 6.814113 4.743191 6.212170 3.387039 3.942995 8.213943 7.209062 2.090027 2.538996 8.962233 8.546749 2.050183 2.491208 6.314418 6.314321 3.756954 4.622669 8.854810 7.100312 2.286330 9.393697 0.000000 C15H9F3N2O3 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 0 313.1673095999998 AuxInfo=1/0/N:19,21,15,17,9,14,16,10,11,18,20,12,13,22,23,1,2,3,7,8,6,4,5/E:(16,17,18)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1,23.1/rA:32FFFO1O1O1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHH/rB:;;;;;;s4s5;;s9;s9;s10;s11s12;s10;s12;s11;s13;s7s14;s15s18;s8s16;s17s20;s6s7;s1s2s3s22;s9;s9;s14;s15;s16;s17;s19;s21;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0416582 0.0767689 0.0725320 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= 64771 LenC2= 9534 LenP2D= 30919. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 248 RedAO= T EigKep= 2.58D-04 NBF= 248 NBsUse= 248 1.00D-06 EigRej= -1.00D+00 NBFU= 248 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= 225 226 226 227 227 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -1209.71891773121 -1209.84370493495 -0.124787203748 -1209.99384702604 -0.150142091084 -1206.49323862062 3.500608405413 -1209.76393333069 -3.270694710069 -1210.19917658575 -0.435243255060 -1210.24618998966 -0.047013403911 -1210.25354876088 -0.007358771210 -1210.25461943661 -0.001070675736 -1210.25719449450 -0.002575057890 -1210.25729237063 -0.000097876130 -1210.25729554540 -0.000003174771 -1210.25738133315 -0.000085787748 -1210.25738505559 -0.000003722440 -1210.25738304565 0.000002009941 -1210.25738583109 -0.000002785437 -1210.25738592549 -0.000000094401 -1210.25738593610 -0.000000010612 -1210.25738593709 -0.000000000995 -1210.25738593739 -0.000000000296 -1210.25738593742 -0.000000000030 -1210.25738594 21 1.204896955236e+03 -6.321528503736e+03 2.164197394082e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 206506 IEndB= 206506 NGot= 402653184 MDV= 402525071 LenX= 402525071 LenY= 402463126 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652612 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 670000000 NMat= 99 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.37D-14 1.01D-09 XBig12= 1.62D+03 3.39D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.37D-14 1.01D-09 XBig12= 5.25D+02 5.53D+00. 96 vectors produced by pass 2 Test12= 1.37D-14 1.01D-09 XBig12= 1.53D+00 1.15D-01. 96 vectors produced by pass 3 Test12= 1.37D-14 1.01D-09 XBig12= 3.01D-03 6.53D-03. 90 vectors produced by pass 4 Test12= 1.37D-14 1.01D-09 XBig12= 1.02D-06 1.06D-04. 31 vectors produced by pass 5 Test12= 1.37D-14 1.01D-09 XBig12= 1.30D-10 9.21D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.01D-09 XBig12= 1.74D-14 1.14D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 508 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.30 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 423.687 -1.257 194.918 0.068 0.019 81.297 785.781 13.318 519.594 0.191 0.047 130.309 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3108.300S 2017-04-27T16:35:41.000+02:00 -24.33911 -24.33305 -24.33303 -18.79998 -18.79993 -18.79582 -14.21114 -14.09718 -10.18234 -10.06552 -9.99614 -9.98110 -9.95194 -9.95009 -9.94984 -9.94834 -9.94642 -9.94573 -9.94482 -9.94428 -9.94290 -9.93920 -9.93762 -1.22110 -1.14462 -1.14380 -1.10874 -1.00981 -0.95319 -0.91901 -0.84695 -0.81375 -0.77808 -0.74004 -0.72994 -0.71370 -0.69538 -0.66418 -0.65396 -0.61264 -0.59508 -0.58685 -0.56227 -0.55229 -0.54655 -0.54266 -0.53691 -0.50375 -0.50294 -0.47656 -0.46943 -0.46890 -0.44173 -0.43567 -0.43094 -0.42863 -0.42732 -0.41979 -0.41965 -0.41745 -0.41478 -0.40794 -0.39747 -0.39616 -0.38691 -0.38324 -0.37346 -0.37328 -0.36276 -0.35906 -0.35526 -0.33435 -0.33012 -0.31835 -0.27489 -0.27020 -0.26300 -0.26173 -0.25751 -0.25516 -0.23847 -0.22533 -0.14205 -0.10968 -0.08097 -0.06968 -0.06378 -0.02080 -0.00847 0.01375 0.03651 0.04773 0.04891 0.06035 0.06610 0.07770 0.08613 0.09779 0.10358 0.10544 0.10964 0.12192 0.13197 0.14290 0.15156 0.15805 0.16769 0.17359 0.17605 0.18515 0.19269 0.19636 0.20531 0.21687 0.22248 0.22642 0.23826 0.23922 0.25327 0.26030 0.26134 0.26756 0.26992 0.27402 0.28097 0.28996 0.29042 0.29532 0.30113 0.30944 0.31408 0.32548 0.33230 0.33644 0.34654 0.34940 0.35383 0.36156 0.36627 0.36737 0.37610 0.38436 0.38613 0.38779 0.39327 0.41293 0.41738 0.41979 0.42703 0.43712 0.46275 0.47081 0.47184 0.48792 0.49638 0.49904 0.50442 0.50990 0.53404 0.54809 0.55742 0.56381 0.56446 0.57261 0.58425 0.58731 0.61865 0.62192 0.64236 0.65966 0.67610 0.68319 0.70116 0.70665 0.72009 0.72619 0.72745 0.73829 0.73938 0.74190 0.75530 0.79588 0.79946 0.82637 0.83865 0.84691 0.86412 0.88058 0.90101 0.90602 0.91442 0.92928 0.93191 0.93971 0.94198 0.96139 0.97753 0.99100 1.00238 1.02873 1.05032 1.06638 1.07598 1.09197 1.12021 1.13575 1.14465 1.16639 1.17831 1.19494 1.21176 1.22480 1.30015 1.35550 1.36918 1.38284 1.41312 1.43372 1.45397 1.54815 1.66288 1.74855 1.75371 1.81286 2.12553 22.20878 22.26182 22.41568 22.42377 22.50213 22.54727 22.56161 22.59351 22.61092 22.64789 22.69410 22.70375 22.72516 22.76020 22.78828 31.34604 31.44568 41.44876 41.49966 41.55820 52.86868 52.88853 53.01604 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 F 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 -0.181044 -0.134115 -0.134112 -0.210988 -0.210786 -0.199909 -0.461416 0.016799 -0.690681 0.310068 0.315082 0.200342 0.199947 -0.547548 -0.372310 -0.577422 -0.364374 0.545877 -0.478471 0.408893 -0.386435 0.138185 0.298666 0.261529 0.261514 0.317477 0.248962 0.300449 0.249841 0.233656 0.288218 0.354107 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 23 F F F O O O N N C C C C C C C C C C C C C C C -0.181044 -0.134115 -0.134112 -0.210988 -0.210786 -0.199909 -0.107309 0.016799 -0.167638 0.310068 0.315082 0.200342 0.199947 -0.230070 -0.123348 -0.276973 -0.114533 0.545877 -0.244815 0.408893 -0.098217 0.138185 0.298666 0.00000 -1.22744628e+00 1.71729393e+00 -3.12897927e-03 4.23687119e+02 -1.25665138e+00 1.94918295e+02 6.82537135e-02 1.93653033e-02 8.12973465e+01 -4.7287 -0.7649 -0.0010 -0.0003 -0.0001 4.8248 18.5859 24.2348 43.1764 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1994 24.0231 43.1662 60.2972 63.0986 72.6206 134.5111 139.4772 160.8876 168.3939 222.9740 225.2923 243.9062 284.6431 286.4736 319.8723 342.9807 377.0184 388.7525 423.4158 439.6435 446.1191 465.5296 474.2558 512.0167 516.0063 541.8884 560.6473 589.8695 606.0850 646.0268 663.6686 681.3180 695.5833 716.4516 724.3432 728.8458 745.9168 771.8160 773.3643 833.9924 842.3458 855.8717 893.4701 893.5140 937.6429 939.2616 956.8706 981.3707 990.6065 995.2349 1012.0724 1040.1933 1068.2047 1081.4134 1117.0965 1138.5047 1138.6292 1160.5981 1184.3823 1201.2055 1211.3708 1220.9472 1238.4669 1269.9916 1293.7122 1312.6877 1359.5385 1379.2635 1402.6104 1425.2615 1439.8164 1454.3955 1461.4203 1494.0532 1533.3886 1589.3441 1596.9821 1620.5500 1628.7422 1643.9769 2990.8918 3035.8913 3123.1603 3148.4707 3154.5560 3173.1274 3185.6023 3185.8041 3501.9316 11.8365 12.0769 10.8655 8.3036 11.1287 7.5552 5.2125 9.5372 13.4171 5.0018 6.6861 8.8254 2.3113 12.8797 7.6273 10.3348 7.5804 5.0556 12.1619 2.7650 7.5760 3.7119 9.6943 6.5066 3.6070 9.6180 5.0195 5.8748 3.1942 8.5684 11.6209 7.6191 4.7874 4.0784 2.4283 1.8012 6.1890 7.3550 3.3853 6.8627 1.4814 8.0159 1.5792 1.6335 4.7067 1.3717 3.6795 1.4044 1.8443 1.3764 7.2152 10.7882 12.7034 1.9668 4.6935 2.0490 1.6924 1.1529 1.6588 2.6578 2.3815 2.6406 3.7041 2.0847 1.6948 1.5537 2.7657 8.8447 4.8875 4.7782 1.2132 3.8302 3.9379 3.6651 4.1882 1.9616 7.9766 5.0293 7.4241 6.7284 8.9673 1.0614 1.0991 1.0891 1.0908 1.0960 1.0929 1.0950 1.0935 1.0766 0.0023 0.0041 0.0119 0.0178 0.0261 0.0235 0.0556 0.1093 0.2046 0.0836 0.1959 0.2639 0.0810 0.6148 0.3688 0.6230 0.5254 0.4234 1.0829 0.2921 0.8628 0.4353 1.2378 0.8622 0.5571 1.5088 0.8684 1.0880 0.6548 1.8544 2.8575 1.9772 1.3093 1.1626 0.7344 0.5568 1.9370 2.4111 1.1882 2.4183 0.6071 3.3511 0.6815 0.7683 2.2140 0.7105 1.9126 0.7576 1.0465 0.7958 4.2106 6.5106 8.0984 1.3223 3.2340 1.5065 1.2925 0.8807 1.3165 2.1966 2.0246 2.2830 3.2533 1.8839 1.6105 1.5321 2.8079 9.6320 5.4781 5.5384 1.4520 4.6783 4.9077 4.6119 5.5082 2.7175 11.8715 7.5572 11.4873 10.5164 14.2793 5.5943 5.9684 6.2589 6.3707 6.4260 6.4832 6.5471 6.5391 7.7786 0.0011 0.5837 2.3201 0.2366 1.9719 0.1926 4.5786 0.9056 3.3000 2.9676 2.7682 4.1918 8.4944 2.0565 1.2028 9.2234 2.4865 0.9676 1.6753 14.8072 3.0080 0.3455 6.3031 0.4924 0.9331 4.3807 0.8668 0.6176 6.8884 16.6981 15.9001 1.2356 1.8701 0.0210 66.5036 11.5160 1.1604 30.8838 3.5784 1.4796 92.2855 72.8050 11.7703 13.5399 13.4013 0.0900 14.5881 1.6286 30.9578 0.0241 6.9021 163.4403 259.4568 22.9557 306.3897 37.0742 17.3656 0.0097 45.7687 15.7648 370.0917 337.7202 2.5404 97.4992 19.6671 2.0623 35.6606 80.5369 39.3188 36.6517 10.0609 20.9814 18.2372 86.2180 37.6546 218.2575 14.1946 92.5482 105.9766 20.1444 342.1018 3.6829 2.8724 15.2177 4.0216 12.2386 1.6040 1.5949 3.8914 66.6373 9 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 0.00 0.00 0.35 0.14 0.32 -0.24 -0.14 -0.32 -0.24 0.00 0.00 -0.12 0.00 0.00 0.13 0.00 0.00 0.14 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.15 0.00 0.00 0.08 0.00 0.00 0.06 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 0.00 0.11 0.00 0.00 -0.12 0.00 0.00 0.08 0.00 0.00 -0.15 0.00 0.00 0.03 0.00 0.00 -0.08 0.00 0.00 -0.02 0.00 0.00 -0.14 0.00 0.00 0.08 0.00 0.00 -0.01 0.01 0.08 0.21 -0.01 -0.08 0.21 0.00 0.00 0.19 0.00 0.00 -0.21 0.00 0.00 0.17 0.00 0.00 -0.24 0.00 0.00 -0.15 0.00 0.00 -0.22 0.00 0.00 0.04 0.00 0.00 0.32 -0.15 0.12 0.17 0.15 -0.12 0.17 0.00 0.00 0.29 0.00 0.00 0.22 0.00 0.00 -0.21 0.00 0.00 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