Gaussian 09 GINC-KIMIK2028 CBGUSER 000134154 EM64L-G09RevD.01 7-Jul-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 775.9183196000007 0 1 AuxInfo=1/0/N:28,31,18,19,15,27,17,26,30,23,22,16,32,21,25,24,20,29,4,5,6,3,2,1,14,12,13,11,10,8,9,7/E:(3,4)(10,11)(19,20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,25.1,27.2,29.1,31.1/rA:43IIIFFFOOO1O1ONN2N1CCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;;;;;;;;s13;;s12s15;s15;s17;s17;s8s9s16;s7;s1s19s21;s2s18s21;s10s12;s13s24;s7;s26;s26;s4s5s6s25;s3s27;s28;s11s30s31;s15;s15;s16;s12;s18;s19;s8;s27;s28;s31;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25953.inp" -scrdir="/scratch/" chk=000134154.chk nprocshared=4 mem=7GB #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 000134154 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 43 127 127 127 19 19 19 16 16 16 16 16 14 14 14 12 12 12 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 1 126.9004000 126.9004000 126.9004000 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 5 5 1 1 1 0 0 0 0 0 2 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 6 7 7 8 8 9 10 11 11 12 12 12 13 13 15 15 15 15 16 16 17 17 18 18 19 19 21 21 24 25 26 26 27 27 28 28 30 31 31 22 23 30 29 29 29 21 26 20 39 20 24 32 43 16 24 36 14 25 16 17 33 34 20 35 18 19 23 37 22 38 22 23 25 29 27 28 30 40 31 41 32 32 42 2.0921 2.0921 2.0898 1.3567 1.3586 1.3587 1.3659 1.3825 1.3592 0.981 1.224 1.263 1.3635 0.9726 1.4416 1.3901 1.0181 1.0746 1.4653 1.5328 1.5098 1.0989 1.099 1.5163 1.0904 1.3857 1.3858 1.3949 1.0872 1.3949 1.087 1.3949 1.3948 1.3591 1.502 1.3843 1.3843 1.3948 1.0844 1.3948 1.0859 1.3949 1.3948 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 21 20 32 16 16 24 16 16 16 17 17 33 12 12 12 15 15 20 15 15 18 17 17 23 17 17 22 8 8 9 7 7 22 1 1 19 2 2 18 10 10 12 13 13 24 7 7 27 26 26 30 26 26 31 4 4 4 5 5 6 3 3 27 28 28 32 11 11 30 7 8 11 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 32 32 32 26 39 43 24 36 36 17 33 34 33 34 34 15 20 35 20 35 35 18 19 19 23 37 37 22 38 38 9 16 16 22 23 23 19 21 21 18 21 21 12 25 25 24 29 29 27 28 28 30 40 40 31 41 41 5 6 25 6 25 25 27 32 32 32 42 42 30 31 31 117.5297 111.8497 109.3039 130.7868 114.9406 111.3479 112.8292 111.2625 109.8104 109.743 108.267 104.5618 109.987 108.2821 110.6268 110.3433 108.0375 109.5667 119.3499 119.3417 121.3085 119.3484 119.8702 120.7811 119.3511 119.9684 120.6803 122.7699 111.9721 125.2579 119.996 120.0003 120.0037 118.2253 121.7839 119.9908 118.2172 121.7852 119.9976 106.8823 128.6969 124.4208 120.4865 113.8753 125.6382 119.2653 119.204 121.5307 119.2374 123.5743 117.1883 119.2358 120.8382 119.926 106.4769 106.4715 114.6448 106.5719 111.1051 111.1064 118.4899 121.516 119.9941 119.9956 119.0949 120.9095 121.8324 118.1613 120.0063 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A70 A71 14 14 13 13 25 25 1 1 -1 -2 179.9721 estimate D2E/DX2|estimate D2E/DX2 180.001 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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 26 26 21 21 39 39 43 43 24 24 24 36 36 36 16 16 36 36 17 17 17 33 33 33 34 34 34 16 16 33 33 34 34 12 12 15 15 35 35 15 15 19 19 15 15 18 18 17 17 37 37 17 17 38 38 7 7 23 23 7 7 22 22 10 10 12 12 13 13 13 24 24 24 7 7 28 28 7 7 27 27 26 26 40 40 26 26 41 41 3 3 27 27 28 28 42 42 7 7 7 7 8 8 11 11 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 31 21 21 26 26 20 20 32 32 16 16 16 16 16 16 24 24 24 24 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 18 18 18 18 19 19 19 19 23 23 23 23 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 29 29 29 29 29 29 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 32 22 23 27 28 9 16 30 31 15 20 35 15 20 35 10 25 10 25 12 20 35 12 20 35 12 20 35 18 19 18 19 18 19 8 9 8 9 8 9 23 37 23 37 22 38 22 38 2 21 2 21 1 21 1 21 1 19 1 19 2 18 2 18 13 29 13 29 4 5 6 4 5 6 30 40 30 40 31 41 31 41 3 32 3 32 32 42 32 42 11 31 11 31 11 30 11 30 -90.0043 89.9939 -0.0286 -179.9982 0.0514 179.9281 179.9975 0.0095 -177.4962 -56.849 63.2318 -18.8311 101.816 -138.1032 150.085 -29.903 -9.1709 170.8411 -80.0777 160.5252 40.7643 43.7772 -75.6198 164.6193 159.0504 39.6534 -80.1075 -89.9777 89.9952 145.3335 -34.6936 31.7698 -148.2573 146.86 -33.267 -92.7146 87.1583 26.1183 -154.0087 179.9897 0.1747 0.0174 -179.7977 -179.9919 0.19 -0.0196 -179.8377 179.9856 -0.0034 -0.201 179.8099 -179.9935 0.0079 -0.1768 179.8246 0.0053 -179.9961 -179.9928 0.0057 0.0052 179.9939 -179.9966 -0.008 -179.9964 -0.0041 -0.011 179.9813 0.0089 -120.7593 120.771 -179.9839 59.2479 -59.2217 -179.9765 0.0425 -0.0076 -179.9886 179.976 -0.0211 0.0071 -179.99 -179.9615 0.0048 0.0208 179.987 -0.0037 -179.9968 179.9934 0.0003 -0.0241 179.9636 -179.9893 -0.0016 179.9892 0.001 -0.0178 179.994 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 222 258 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 43 43 43 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= 22366 NPrTT= 114663 LenC2= 17786 LenP2D= 54073. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 345 RedAO= T EigKep= 4.43D-04 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Using GEDIIS/GDIIS optimizer. local minimum Step number 45 out of a maximum of 222 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00254 0.00354 0.00441 0.00549 0.00739 0.01204 0.01538 0.01664 0.01764 0.02043 0.02087 0.02155 0.02159 0.02160 0.02161 0.02172 0.02175 0.02181 0.02187 0.02205 0.02224 0.02226 0.02231 0.02251 0.02273 0.02364 0.02386 0.02785 0.02951 0.03925 0.04184 0.04502 0.05053 0.05363 0.05533 0.06067 0.07625 0.09026 0.09606 0.10251 0.10978 0.12415 0.13145 0.14297 0.14328 0.14505 0.15039 0.15830 0.15949 0.15974 0.15997 0.16010 0.16024 0.16073 0.17591 0.18798 0.19721 0.22326 0.22571 0.22828 0.23302 0.23500 0.23627 0.23750 0.24112 0.24510 0.24762 0.24843 0.24940 0.24983 0.25024 0.25072 0.25150 0.25167 0.25352 0.25782 0.26421 0.27820 0.28468 0.29477 0.30268 0.31448 0.31748 0.33849 0.33854 0.34668 0.35140 0.35183 0.35222 0.35299 0.35496 0.36517 0.39119 0.42371 0.42492 0.42994 0.43322 0.43541 0.44332 0.45168 0.46216 0.46432 0.46564 0.47262 0.47793 0.47993 0.48248 0.49006 0.49889 0.51234 0.51480 0.52033 0.52446 0.52868 0.53112 0.54157 0.55457 0.58676 0.71277 0.90672 0.93790 1.59205 RFO step: Lambda=-3.40685827D-08. 1 2 0.00077789 0.00000027 0.00000017 0.00000005 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 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 4.04307 4.04376 4.04548 2.69003 2.67016 2.66308 2.65321 2.70119 2.63070 1.88236 2.35742 2.38626 2.64575 1.86922 2.78082 2.64048 1.94515 2.22858 2.50219 2.96746 2.87105 2.09148 2.08756 2.90931 2.07878 2.67783 2.67922 2.66509 2.06805 2.66460 2.06624 2.68346 2.68071 2.83412 2.83559 2.66576 2.66104 2.66373 2.06361 2.66013 2.06548 2.67482 2.68164 2.07355 2.07383 1.92807 1.93840 2.23115 1.98896 1.94472 1.98492 1.87793 1.87681 1.93208 1.91583 1.87201 1.95613 1.90160 1.93366 1.87459 1.91143 1.88409 2.09497 2.11059 2.07760 2.10337 2.09247 2.08733 2.09929 2.09354 2.09036 2.16347 1.93471 2.18400 2.10377 2.10839 2.06780 2.08500 2.08746 2.11064 2.08529 2.09056 2.10724 2.12180 2.08815 2.07288 2.14389 2.04283 2.08179 2.14299 2.02240 2.11774 2.07814 2.10988 2.09516 2.07642 2.08773 2.11904 1.85147 1.87149 1.92311 1.85762 2.00068 1.95215 2.08167 2.09424 2.10727 2.11007 2.08581 2.08730 2.06392 2.14256 2.07671 3.12258 3.16066 -1.60525 1.62392 -0.09434 3.05746 0.00574 3.10127 3.13525 -0.00731 2.48086 -1.73018 0.34007 -1.21320 0.85895 2.92920 2.62044 -0.55004 0.02005 3.13275 -1.23131 2.96384 0.92203 0.91526 -1.17278 3.06860 2.92680 0.83877 -1.20304 -1.77243 1.37636 2.39413 -0.74026 0.33084 -2.80356 2.64779 -0.54052 -1.51288 1.58199 0.54674 -2.64158 3.13073 -0.01539 -0.01792 3.11915 -3.12497 0.01746 0.02374 -3.11701 3.11964 -0.00691 -0.01744 3.13920 -3.13230 -0.00491 0.00846 3.13585 0.05167 -3.07570 3.10769 -0.01968 -0.04518 3.08133 -3.10096 0.02555 2.52932 -0.42351 -0.58395 2.74641 0.36337 -1.72323 2.44329 -2.95618 1.24040 -0.87626 -3.13724 -0.00048 -0.00641 3.13035 3.13447 -0.00870 0.00293 -3.14024 -3.13639 0.00512 0.01000 -3.13168 0.00190 3.14088 -3.13809 0.00090 -0.00146 3.14106 3.14022 -0.00045 3.13945 -0.00312 0.00047 3.14109 0.00000 0.00000 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00003 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-0.00002 -0.00002 -0.00005 -0.00005 -0.00004 -0.00004 4.04312 4.04374 4.04549 2.69010 2.67013 2.66305 2.65316 2.70120 2.63064 1.88237 2.35747 2.38624 2.64573 1.86922 2.78086 2.64046 1.94514 2.22851 2.50217 2.96752 2.87105 2.09147 2.08755 2.90924 2.07877 2.67788 2.67918 2.66510 2.06806 2.66460 2.06624 2.68345 2.68075 2.83430 2.83559 2.66574 2.66104 2.66373 2.06362 2.66012 2.06547 2.67482 2.68167 2.07355 2.07391 1.92807 1.93840 2.23113 1.98885 1.94475 1.98479 1.87792 1.87682 1.93219 1.91583 1.87204 1.95603 1.90160 1.93373 1.87463 1.91133 1.88417 2.09489 2.11069 2.07759 2.10341 2.09245 2.08732 2.09927 2.09359 2.09033 2.16346 1.93480 2.18393 2.10373 2.10846 2.06777 2.08498 2.08742 2.11070 2.08527 2.09061 2.10721 2.12191 2.08813 2.07279 2.14387 2.04284 2.08178 2.14297 2.02240 2.11777 2.07812 2.10989 2.09517 2.07641 2.08773 2.11905 1.85147 1.87149 1.92307 1.85766 2.00068 1.95216 2.08170 2.09420 2.10729 2.11007 2.08581 2.08730 2.06393 2.14255 2.07670 3.12262 3.16071 -1.60511 1.62409 -0.09505 3.05683 0.00575 3.10131 3.13522 -0.00734 2.48127 -1.72977 0.34063 -1.21300 0.85914 2.92954 2.62004 -0.55049 0.01989 3.13255 -1.23145 2.96373 0.92185 0.91517 -1.17284 3.06846 2.92675 0.83874 -1.20314 -1.77270 1.37599 2.39389 -0.74061 0.33049 -2.80401 2.64707 -0.54121 -1.51369 1.58121 0.54588 -2.64240 3.13066 -0.01551 -0.01789 3.11913 -3.12495 0.01747 0.02366 -3.11710 3.11970 -0.00685 -0.01733 3.13930 -3.13233 -0.00486 0.00844 3.13591 0.05180 -3.07565 3.10780 -0.01965 -0.04529 3.08122 -3.10105 0.02546 2.52953 -0.42318 -0.58371 2.74677 0.36324 -1.72332 2.44314 -2.95642 1.24019 -0.87653 -3.13728 -0.00064 -0.00652 3.13012 3.13445 -0.00873 0.00298 -3.14019 -3.13629 0.00521 0.01021 -3.13147 0.00193 3.14091 -3.13805 0.00093 -0.00148 3.14104 3.14020 -0.00047 3.13940 -0.00316 0.00042 3.14104 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000091 0.000010 0.004928 0.000778 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.437748e-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 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 6 7 7 8 8 9 10 11 11 12 12 12 13 13 15 15 15 15 16 16 17 17 18 18 19 19 21 21 24 25 26 26 27 27 28 28 30 31 31 22 23 30 29 29 29 21 26 20 39 20 24 32 43 16 24 36 14 25 16 17 33 34 20 35 18 19 23 37 22 38 22 23 25 29 27 28 30 40 31 41 32 32 42 2.1395 2.1399 2.1408 1.4235 1.413 1.4092 1.404 1.4294 1.3921 0.9961 1.2475 1.2628 1.4001 0.9891 1.4715 1.3973 1.0293 1.1793 1.3241 1.5703 1.5193 1.1068 1.1047 1.5395 1.1 1.417 1.4178 1.4103 1.0944 1.41 1.0934 1.42 1.4186 1.4998 1.5005 1.4107 1.4082 1.4096 1.092 1.4077 1.093 1.4155 1.4191 1.0973 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 21 20 32 16 16 24 16 16 16 17 17 33 12 12 12 15 15 20 15 15 18 17 17 23 17 17 22 8 8 9 7 7 22 1 1 19 2 2 18 10 10 12 13 13 24 7 7 27 26 26 30 26 26 31 4 4 4 5 5 6 3 3 27 28 28 32 11 11 30 7 8 11 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 32 32 32 26 39 43 24 36 36 17 33 34 33 34 34 15 20 35 20 35 35 18 19 19 23 37 37 22 38 38 9 16 16 22 23 23 19 21 21 18 21 21 12 25 25 24 29 29 27 28 28 30 40 40 31 41 41 5 6 25 6 25 25 27 32 32 32 42 42 30 31 31 118.822 110.4701 111.0619 127.8355 113.959 111.424 113.7275 107.5977 107.5335 110.6999 109.769 107.2583 112.078 108.9535 110.7903 107.406 109.5166 107.9505 120.0329 120.9281 119.0377 120.5145 119.8899 119.5952 120.2802 119.9511 119.7686 123.9575 110.851 125.134 120.5371 120.8019 118.4759 119.4617 119.6028 120.9306 119.478 119.7804 120.736 121.5702 119.6421 118.7671 122.836 117.0455 119.2778 122.7845 115.8753 121.3376 119.0685 120.8873 120.0436 118.97 119.6182 121.4118 106.0816 107.2284 110.1862 106.4341 114.6302 111.8501 119.2711 119.991 120.738 120.8981 119.5081 119.5936 118.2537 122.7594 118.9868 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A70 14 13 25 1 -1 178.9108 -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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 26 26 21 21 39 39 43 43 24 24 24 36 36 36 16 16 36 36 17 17 17 33 33 33 34 34 34 16 16 33 33 34 34 12 12 15 15 35 35 15 15 19 19 15 15 18 18 17 17 37 37 17 17 38 38 7 7 23 23 7 7 22 22 10 10 12 12 13 13 13 24 24 24 7 7 28 28 7 7 27 27 26 26 40 40 26 26 41 41 3 3 27 27 28 28 42 7 7 7 7 8 8 11 11 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 21 21 26 26 20 20 32 32 16 16 16 16 16 16 24 24 24 24 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 20 20 18 18 18 18 19 19 19 19 23 23 23 23 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 29 29 29 29 29 29 27 27 27 27 28 28 28 28 30 30 30 30 31 31 31 31 32 32 32 32 32 32 32 22 23 27 28 9 16 30 31 15 20 35 15 20 35 10 25 10 25 12 20 35 12 20 35 12 20 35 18 19 18 19 18 19 8 9 8 9 8 9 23 37 23 37 22 38 22 38 2 21 2 21 1 21 1 21 1 19 1 19 2 18 2 18 13 29 13 29 4 5 6 4 5 6 30 40 30 40 31 41 31 41 3 32 3 32 32 42 32 42 11 31 11 31 11 30 11 -91.9741 93.044 -5.4056 175.1798 0.329 177.6898 179.6366 -0.4187 142.1426 -99.132 19.4845 -69.5113 49.2141 167.8307 150.1404 -31.5151 1.1489 179.4934 -70.5487 169.8158 52.8287 52.4403 -67.1952 175.8177 167.6935 48.058 -68.9291 -101.5525 78.8596 137.1738 -42.414 18.956 -160.6319 151.7072 -30.9697 -86.6819 90.6412 31.3257 -151.3512 179.3778 -0.8816 -1.0266 178.714 -179.0477 1.0002 1.3604 -178.5917 178.742 -0.396 -0.9993 179.8627 -179.4673 -0.2813 0.4849 179.6709 2.9604 -176.2244 178.0573 -1.1276 -2.5884 176.547 -177.6717 1.4637 144.9194 -24.2653 -33.4578 157.3576 20.8196 -98.7338 139.9903 -169.3767 71.0699 -50.206 -179.7508 -0.0277 -0.3675 179.3556 179.5918 -0.4987 0.168 -179.9225 -179.7018 0.2933 0.5728 -179.4322 0.1087 179.9592 -179.7991 0.0514 -0.0838 179.9694 179.9212 -0.0256 179.8771 -0.1786 0.0267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 775.9183196000007 AuxInfo=1/0/N:28,31,18,19,15,27,17,26,30,23,22,16,32,21,25,24,20,29,4,5,6,3,2,1,14,12,13,11,10,8,9,7/E:(3,4)(10,11)(19,20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,25.1,27.2,29.1,31.1/rA:43IIIFFFOOO1O1ONN2N1CCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;;;;;;;;s13;;s12s15;s15;s17;s17;s8s9s16;s7;s1s19s21;s2s18s21;s10s12;s13s24;s7;s26;s26;s4s5s6s25;s3s27;s28;s11s30s31;s15;s15;s16;s12;s18;s19;s8;s27;s28;s31;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.103044 0.000000 6.178399 6.177457 0.000000 9.349705 9.796308 6.736533 0.000000 8.160545 9.964249 6.499375 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5.878578 7.819082 6.870721 3.789292 3.199903 2.973384 7.069698 4.449556 3.785550 1.262754 9.432149 1.397284 2.481146 3.536777 3.793525 2.576886 4.147834 5.188488 4.056458 3.442298 5.905131 5.015330 5.971805 0.000000 6.030829 7.246080 5.590291 2.398354 2.452627 2.410718 6.697192 4.748608 4.776544 2.391047 8.371558 2.493725 1.324102 2.503201 4.300566 3.099118 4.345525 5.036534 4.366900 4.114391 5.646569 5.045116 5.640282 1.499754 0.000000 3.760335 3.795279 4.413904 7.380207 7.735890 8.894234 1.429406 9.029221 9.570513 8.142221 4.217880 7.191796 5.518183 4.556062 6.627286 7.159985 5.140356 4.612727 4.607821 8.659682 2.439158 3.330451 3.341382 7.290052 6.674949 0.000000 4.196532 4.080044 3.085564 6.099348 6.601538 7.768995 2.493361 8.451745 9.086975 7.380283 3.716142 6.626484 4.508240 3.541705 6.399204 6.633721 5.031579 4.561331 4.612533 8.129562 2.872712 3.579253 3.519709 6.519928 5.688529 1.410658 0.000000 4.494755 4.671275 4.968773 8.525861 8.813536 10.128238 2.404782 10.431987 10.954991 9.380462 3.754576 8.543761 6.836375 5.889817 7.988718 8.558235 6.486286 5.931392 5.882394 10.060708 3.691501 4.530680 4.596729 8.596399 7.967921 1.408161 2.457455 0.000000 7.130818 8.351625 5.567284 1.423503 1.412989 1.409239 7.808449 5.715639 5.783036 2.909864 8.541812 3.823272 2.410740 3.466066 5.757871 4.451684 5.822646 6.411196 5.809044 5.217347 6.891296 6.356932 6.917463 2.588816 1.500528 7.565231 6.417752 8.765899 0.000000 5.212100 5.141636 2.140774 6.176675 6.716797 8.071919 3.762606 9.434063 10.116549 8.028980 2.416592 7.588437 5.153028 4.280176 7.626771 7.680216 6.330841 5.869203 5.903903 9.151826 4.280418 4.905796 4.870438 7.264255 6.259484 2.430858 1.409585 2.828030 6.691818 0.000000 5.453764 5.614903 4.432960 8.568210 8.889046 10.349762 3.701767 11.230355 11.812017 9.888769 2.474691 9.299290 7.265572 6.348994 8.992381 9.381633 7.529990 6.978163 6.934131 10.891931 4.861916 5.631966 5.689607 9.162946 8.373171 2.425835 2.823756 1.407679 8.956173 2.442137 0.000000 5.777133 5.832153 3.100927 7.499998 7.926863 9.410476 4.246206 10.793845 11.445741 9.285251 1.400071 8.888466 6.545974 5.680622 8.849214 9.007767 7.479401 6.968065 6.958727 10.497382 5.114339 5.802690 5.819006 8.578592 7.623546 2.818469 2.455601 2.459040 8.019571 1.415452 1.419064 0.000000 5.653299 6.411418 8.844993 7.113408 7.137174 6.712066 6.255542 3.679774 3.122489 4.904214 10.750952 2.694529 4.780015 4.957027 1.106762 2.177542 2.172995 3.361988 2.767148 2.768588 4.885436 4.135312 4.554819 4.070776 4.890788 7.209072 7.102675 8.522424 6.342500 8.361112 9.587756 9.531847 0.000000 6.514263 5.488229 8.550123 6.902897 7.484706 6.796433 6.230906 2.794223 3.471378 5.749609 10.573352 3.436417 4.677052 4.623836 1.104691 2.175187 2.159614 2.635264 3.437776 2.604994 4.857383 4.598130 4.035762 4.674188 5.049564 7.125317 6.928722 8.474536 6.442505 8.162657 9.499946 9.377987 1.780653 0.000000 6.404893 5.992411 6.889809 4.392505 5.126917 4.321872 6.376558 2.469391 3.278967 3.961104 9.437801 2.127134 2.504965 2.878068 2.197764 1.100044 2.786597 3.351158 3.648221 2.150391 5.059113 4.698826 4.477615 2.743921 2.690357 6.802056 6.125256 8.208787 3.958078 7.078873 8.930930 8.447202 3.087678 2.560276 0.000000 5.900660 7.982224 8.419248 5.717679 5.168825 4.736903 7.290647 3.981394 2.552582 2.437296 10.699872 1.029328 3.960971 4.719462 2.862404 2.110724 3.673078 4.985264 3.663317 2.631666 5.997020 4.950229 5.996164 2.015594 3.375046 7.874241 7.419067 9.193857 4.580249 8.417290 10.007128 9.672634 2.618249 3.767190 3.005342 0.000000 6.050302 3.139053 7.175578 6.809303 7.773625 7.472121 4.621659 4.452918 5.666033 6.875782 8.866804 4.772078 4.526832 3.879640 2.747423 3.664733 2.179741 1.094367 3.437139 4.590056 3.445669 3.911127 2.170498 5.657722 5.453176 5.430366 5.310327 6.716253 6.768304 6.540686 7.715942 7.656058 3.656288 2.395802 3.373320 5.419130 0.000000 3.141072 6.053991 7.316291 6.517385 6.079139 6.525286 4.620593 5.642917 5.016822 4.332798 8.850982 2.886428 4.031818 4.113126 2.767583 3.336829 2.180269 3.436519 1.093410 4.622494 3.448803 2.171346 3.914818 3.662181 4.307536 5.422133 5.388196 6.638201 5.722396 6.596018 7.644350 7.640704 2.623858 3.796027 3.884426 3.007131 4.345071 0.000000 9.429263 8.340103 10.127214 6.895449 7.681389 6.033761 9.392965 0.996104 2.439406 5.969309 12.770278 4.375587 5.807374 6.244302 3.979529 3.295575 5.330730 5.798310 6.427636 1.974864 8.022470 7.682942 7.168238 5.176119 5.565495 10.015108 9.447014 11.416296 6.423326 10.422853 12.223748 11.785419 4.331802 3.534571 3.442682 4.576076 5.304148 6.467971 0.000000 4.154730 3.888712 3.141445 5.242368 5.848365 6.825133 2.757963 7.385926 8.053626 6.485576 4.587952 5.636481 3.472859 2.466531 5.459748 5.593201 4.179932 3.780041 3.901515 7.075587 2.566960 3.132003 2.987667 5.550293 4.697533 2.182672 1.092017 3.447958 5.513826 2.172728 3.915744 3.443087 6.222434 5.995760 5.046186 6.475896 4.509209 4.689696 8.381121 0.000000 4.652721 4.917483 6.061545 9.494814 9.714214 11.003326 2.594014 10.971807 11.432183 10.053757 4.655785 9.106109 7.656337 6.717712 8.364240 9.094517 6.845287 6.285778 6.208612 10.576511 3.992649 4.822540 4.922389 9.277169 8.771167 2.167695 3.440550 1.093003 9.659442 3.920880 2.186322 3.456482 8.809741 8.818203 8.834472 9.682424 7.073435 6.949877 11.940246 4.341673 0.000000 6.226124 6.450385 5.281150 9.580719 9.853532 11.383937 4.573213 12.315584 12.882481 10.905455 2.727697 10.359680 8.349111 7.443255 10.033710 10.460386 8.555625 7.989549 7.924840 11.973110 5.824021 6.585626 6.666150 10.216302 9.438462 3.420590 3.921033 2.169600 9.984167 3.436874 1.097277 2.180756 10.599348 10.533988 10.023924 11.044192 8.718496 8.612051 13.308042 5.013017 2.517893 0.000000 7.445167 7.568937 4.196265 8.871933 9.249321 10.872918 6.083533 12.678528 13.343292 10.930556 0.989148 10.743308 8.300210 7.501535 10.820956 10.921145 9.460592 8.937503 8.904899 12.400339 7.059698 7.724006 7.766191 10.317928 9.302350 4.686364 4.435723 3.936769 9.496518 3.254508 2.537868 1.983431 11.499942 11.350926 10.328301 11.524675 9.592189 9.537904 13.664470 5.390889 4.670860 2.366565 0.000000 0.0689189 0.0539243 0.0448693 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 323 323 323 323 323 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 22366 NPrTT= 114663 LenC2= 18178 LenP2D= 55238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 345 RedAO= T EigKep= 5.13D-04 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 333 334 334 334 334 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1564.13306783007 -1561.78896030984 2.344107520237 -1563.93488125168 -2.145920941846 -1560.40131592281 3.533565328871 -1564.72119546621 -4.319879543395 -1564.71282997250 0.008365493708 -1564.73707548451 -0.024245512015 -1564.74510681108 -0.008031326568 -1564.74543793763 -0.000331126550 -1564.74547717331 -0.000039235674 -1564.74548223804 -0.000005064735 -1564.74548301277 -0.000000774729 -1564.74548323068 -0.000000217909 -1564.74548326313 -0.000000032450 -1564.74548326715 -0.000000004020 -1564.74548326742 -0.000000000271 -1564.74548326747 -0.000000000046 -1564.74548326743 0.000000000035 -1564.74548327 18 1.536517712889e+03 -9.760066006444e+03 3.605740757683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 379851 IEndB= 379851 NGot= 939524096 MDV= 939280256 LenX= 939280256 LenY= 939160790 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. 1.68428144e+00 1.41871056e+00 1.74915281e+00 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 53 53 53 9 9 9 8 8 8 8 8 7 7 7 6 6 6 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 0.007875307 -0.004268570 -0.012102001 0.010669261 0.000915346 0.011211884 -0.009418241 -0.012844075 0.003949012 0.004034714 -0.019491823 0.045675194 0.018127776 -0.026805700 -0.033794030 -0.044162891 0.011162123 -0.012238728 0.027118664 0.023757893 -0.008409324 0.014620315 -0.003013175 0.027620694 -0.029499104 0.008778741 -0.021505722 -0.027897522 -0.044383490 -0.028971293 -0.012974689 -0.029006641 0.008078490 0.030867088 0.008125396 0.020402669 -0.132202364 -0.048453364 -0.301025980 0.105876644 0.031485941 0.243089290 0.005732119 0.013938432 0.003014387 -0.001232751 -0.005041287 0.002025240 -0.027150331 0.005843214 -0.000960253 0.003979054 0.002440345 0.012583127 0.001816646 -0.002346749 -0.012699335 0.011850509 -0.000435959 0.000770003 -0.001563704 0.001973659 -0.000209441 -0.007885987 0.000392191 -0.009143659 -0.006213473 0.004428005 0.009018890 0.019656674 0.081259551 -0.064660666 0.014050678 -0.043175350 0.121948852 -0.005367955 -0.002145861 0.000953695 -0.010949777 -0.017481486 0.005368678 0.018980434 0.004206293 -0.003113592 0.017878886 0.035639558 -0.008278102 -0.001807210 -0.001867458 0.000737465 0.002441582 0.016751025 -0.004012587 0.005728437 0.002669563 -0.001329191 -0.005725424 -0.001638397 -0.004892853 -0.002251041 0.000540197 0.005197284 0.004961310 0.002046249 0.009984410 -0.006303631 -0.001852459 -0.004934818 -0.000726100 0.001937440 0.004211917 -0.000966796 -0.000053176 -0.004512560 -0.010599211 0.004729719 0.003753401 -0.003152720 0.005084966 -0.000995604 0.001576268 0.005370659 -0.001395394 0.006322325 -0.003034345 -0.000086942 0.013886230 -0.006137140 -0.000322508 0.301025980 0.042487957 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1564.83986355303 -1564.83989340605 -0.000029853024 -1564.83989247005 0.000000935997 -1564.83989359011 -0.000001120060 -1564.83989362232 -0.000000032208 -1564.83989363668 -0.000000014357 -1564.83989363809 -0.000000001412 -1564.83989363837 -0.000000000278 -1564.83989363837 -0.000000000005 -1564.83989363838 -0.000000000008 -1564.83989364 10 1.534049206063e+03 -9.824746660449e+03 3.639955137387e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 379851 IEndB= 379851 NGot= 939524096 MDV= 939280256 LenX= 939280256 LenY= 939160790 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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6PZ 6 F 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 32 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 1 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|3 I 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|4 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 F 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|32 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.03758 0.96639 1.03356 1.02495 0.76477 0.75800 0.78589 0.39389 0.02954 0.02434 0.01700 1.03738 0.96524 0.96082 1.06243 0.80007 0.65761 0.83661 0.44556 0.02535 0.02701 0.01954 1.03596 0.96159 0.89027 0.90616 1.02803 0.57382 0.58902 0.80203 0.03357 0.02045 0.03027 1.13104 0.86122 1.03155 0.91204 1.36574 1.34710 1.19376 0.48091 0.45822 0.38148 1.13105 0.86121 1.03368 0.91346 1.39730 1.28618 1.21890 0.48995 0.41934 0.38781 1.13104 0.86121 1.03352 0.91043 1.08280 1.41833 1.40459 0.30959 0.49394 0.49505 1.13227 0.85940 0.93936 0.91236 1.05717 1.05836 1.33483 0.24130 0.28990 0.45467 1.13236 0.85937 0.95518 0.88526 1.14255 1.23021 1.07420 0.35964 0.46858 0.29505 1.13256 0.85911 0.98046 0.85082 1.13817 1.04576 1.18569 0.30673 0.35578 0.35310 1.13256 0.85911 0.97971 0.86692 1.04504 1.26769 1.04986 0.32979 0.39977 0.26690 1.13231 0.85942 0.94952 0.90266 1.07845 1.07086 1.30474 0.27822 0.32849 0.51520 1.15919 0.83111 0.82359 0.74211 1.17578 0.95204 0.97583 0.45907 0.08979 0.15868 1.15947 0.83061 0.88673 0.55670 1.02557 0.98281 1.00559 0.00383 0.31001 0.22375 1.16059 0.82936 0.96367 0.92710 0.96031 0.72688 0.93841 0.12910 0.15105 0.20077 1.17425 0.81409 0.72063 0.71843 0.85186 0.87130 0.95508 0.07978 0.12850 0.29967 1.17434 0.81405 0.73311 0.61571 0.87274 0.89034 0.83965 0.05598 0.09581 0.07850 1.17440 0.81395 0.75651 0.38608 0.88457 0.79339 0.90485 -0.11856 0.16118 -0.29022 1.17437 0.81396 0.75206 0.56737 0.88893 0.79745 0.93235 0.07692 0.22169 0.15531 1.17437 0.81394 0.75277 0.55474 0.89682 0.78942 0.93398 0.09005 0.18363 0.13480 1.17468 0.81383 0.81056 0.23293 0.88181 0.75255 0.78937 0.13024 0.16882 0.06933 1.17438 0.81393 0.76554 0.33999 0.77217 0.85337 0.92125 0.05985 0.13456 -0.35963 1.17452 0.81385 0.73742 0.75835 0.90962 0.81391 0.80651 0.16971 0.27231 0.04007 1.17452 0.81387 0.73877 0.74185 0.88840 0.82746 0.81484 0.16502 0.25507 0.05227 1.17450 0.81413 0.79404 0.18734 0.79392 0.85853 0.84741 0.14908 0.07845 0.10520 1.17401 0.81446 0.73855 0.32748 0.84075 0.89869 0.94104 0.06815 0.02448 0.17028 1.17446 0.81402 0.77417 0.30492 0.94197 0.74091 0.84797 -0.12002 -0.00258 0.18910 1.17431 0.81396 0.75283 0.50340 0.94931 0.88663 0.80509 0.18130 -0.04858 0.20567 1.17434 0.81412 0.75024 0.54639 0.90963 0.92286 0.79789 0.11722 0.09226 0.22196 1.17485 0.81384 0.81497 0.31661 0.73088 0.85427 0.70446 0.08830 0.10067 0.07283 1.17446 0.81398 0.73351 0.75455 0.84618 0.86510 0.83175 0.06009 0.16470 0.27674 1.17433 0.81417 0.74665 0.53188 0.91549 0.90213 0.81364 0.14241 0.04236 0.25172 1.17441 0.81402 0.77185 0.30578 0.92407 0.77973 0.83707 -0.18185 -0.00635 0.15007 0.50934 0.24686 0.51086 0.24041 0.51233 0.20405 0.48366 0.17462 0.51260 0.22776 0.51162 0.22323 0.46857 0.13649 0.51024 0.19002 0.51018 0.22919 0.51208 0.25817 0.48327 0.15500 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 I I I F F F O O O O O N N N C C C 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 0.164082 0.162378 0.128835 -0.163060 -0.138891 -0.140505 -0.279630 -0.402415 -0.208174 -0.197356 -0.419880 -0.367200 0.014925 0.012759 -0.613593 -0.170221 0.533866 -0.380417 -0.324521 0.175884 0.524582 -0.496293 -0.472072 0.197389 0.002107 0.335077 -0.223925 -0.346902 0.328331 -0.521054 -0.334769 0.431209 0.243802 0.248723 0.283619 0.341725 0.259640 0.265147 0.394944 0.299737 0.260633 0.229750 0.361736 0.00000 1.04048705e+00 2.14443426e+00 1.02850367e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6447 5.4506 2.6142 6.5983 -206.1056 -228.9627 -228.1618 -30.4641 -21.5037 5.0186 14.9711 -7.8860 -7.0851 -30.4641 -21.5037 5.0186 -70.7739 76.9435 -25.4062 -135.2695 -45.6143 79.8184 -125.3747 45.3873 12.0618 -1.8941 -12052.6372 -7576.2670 -3304.7467 -342.5101 -1083.2501 627.4762 155.5136 -593.6187 116.7103 -3289.1368 -2915.7270 -1813.2647 247.8123 -331.5318 247.1139 0 -1564.8398936 5.688E-9 1.987E-5 11.1306644,-5.8630599,-5.2676044,-22.6493015,-15.9874513,3.7312087 C01 [X(C18H11F3I3N3O5)] 1.040487 2.1444343 1.0285037 @ 0.000000496 -0.000014205 -0.000005547 0.000001337 0.000004797 -0.000005499 -0.000004212 -0.000002598 0.000007628 0.000007161 -0.000005109 0.000030273 -0.000007747 0.000007888 0.000018956 0.000003596 0.000004594 0.000010854 -0.000024214 -0.000005878 -0.000021538 -0.000001057 0.000004679 -0.000023264 -0.000016594 0.000016782 -0.000027571 -0.000003516 -0.000007724 0.000020591 -0.000006066 0.000001735 0.000004283 0.000028853 -0.000004405 -0.000006146 0.000068115 0.000020196 0.000034969 -0.000079464 -0.000016195 -0.000038089 0.000023070 0.000027153 -0.000005074 -0.000040390 -0.000014842 0.000003542 -0.000009815 -0.000007444 -0.000034175 0.000012445 -0.000001139 0.000005259 -0.000006642 0.000001831 0.000007797 0.000043769 -0.000000328 0.000050377 0.000030958 -0.000005891 -0.000006380 0.000002445 0.000003509 0.000003439 -0.000004368 0.000000365 0.000009373 -0.000047244 0.000054925 -0.000063916 0.000037374 -0.000037786 0.000065688 0.000001671 -0.000017603 0.000000334 0.000002230 0.000003089 -0.000005740 0.000003806 -0.000003471 -0.000004640 -0.000019979 0.000006792 -0.000025676 -0.000005932 0.000001030 0.000001891 -0.000001385 -0.000000866 -0.000003760 -0.000003521 -0.000019904 0.000008231 -0.000002414 -0.000004413 -0.000006032 0.000003313 0.000001447 -0.000006544 0.000008814 0.000016190 0.000005573 0.000002356 0.000004248 0.000002269 0.000006915 0.000007044 -0.000005691 0.000003295 -0.000007434 -0.000004986 0.000004945 0.000011280 -0.000001469 -0.000003534 0.000003564 0.000008648 -0.000001192 -0.000009106 -0.000004823 -0.000002755 -0.000009192 0.000001258 -0.000004921 -0.000007604 0.000005327 775.9183196000007 AuxInfo=1/0/N:28,31,18,19,15,27,17,26,30,23,22,16,32,21,25,24,20,29,4,5,6,3,2,1,14,12,13,11,10,8,9,7/E:(3,4)(10,11)(19,20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,25.1,27.2,29.1,31.1/rA:43IIIFFFOOO1O1ONN2N1CCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;;;;;;;;s13;;s12s15;s15;s17;s17;s8s9s16;s7;s1s19s21;s2s18s21;s10s12;s13s24;s7;s26;s26;s4s5s6s25;s3s27;s28;s11s30s31;s15;s15;s16;s12;s18;s19;s8;s27;s28;s31;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000134154 EM64L-G09RevD.01 7-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C18H11F3I3N3O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 775.9183196000007 0 1 AuxInfo=1/0/N:28,31,18,19,15,27,17,26,30,23,22,16,32,21,25,24,20,29,4,5,6,3,2,1,14,12,13,11,10,8,9,7/E:(3,4)(10,11)(19,20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,25.1,27.2,29.1,31.1/rA:43IIIFFFOOO1O1ONN2N1CCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;;;;;;;;s13;;s12s15;s15;s17;s17;s8s9s16;s7;s1s19s21;s2s18s21;s10s12;s13s24;s7;s26;s26;s4s5s6s25;s3s27;s28;s11s30s31;s15;s15;s16;s12;s18;s19;s8;s27;s28;s31;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31667.inp" -scrdir="/scratch/" chk=000134154-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 000134154 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 43 127 127 127 19 19 19 16 16 16 16 16 14 14 14 12 12 12 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 1 126.9004000 126.9004000 126.9004000 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 5 5 5 1 1 1 0 0 0 0 0 2 2 2 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000345 0.000097 0.105462 0.026376 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.227001e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3085.9024369092 345 797 345 114 114 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 43 43 43 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 775.9183196000007 AuxInfo=1/0/N:28,31,18,19,15,27,17,26,30,23,22,16,32,21,25,24,20,29,4,5,6,3,2,1,14,12,13,11,10,8,9,7/E:(3,4)(10,11)(19,20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,25.1,27.2,29.1,31.1/rA:43IIIFFFOOO1O1ONN2N1CCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;;;;;;;;s13;;s12s15;s15;s17;s17;s8s9s16;s7;s1s19s21;s2s18s21;s10s12;s13s24;s7;s26;s26;s4s5s6s25;s3s27;s28;s11s30s31;s15;s15;s16;s12;s18;s19;s8;s27;s28;s31;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.160749 0.000000 6.554067 6.362929 0.000000 7.654493 8.033537 4.745733 0.000000 7.025791 9.113601 5.564467 2.266547 0.000000 8.289929 9.375987 6.875890 2.280488 2.260349 0.000000 3.256937 3.266652 5.573405 7.801645 8.100554 9.048499 0.000000 8.527704 7.468237 9.185249 6.161579 6.979486 5.507370 8.435443 0.000000 8.115309 8.702711 9.965347 6.701348 6.745292 5.458319 8.889274 2.331161 0.000000 6.340642 8.991656 7.554620 4.301711 3.062490 3.030922 7.968121 5.373804 4.284796 0.000000 6.982936 7.039165 3.208945 7.891511 8.335701 9.911657 5.646113 11.788807 12.476581 10.063700 0.000000 5.656807 7.252420 7.505299 4.839649 4.563018 4.139023 6.708953 3.623981 2.832917 2.322596 9.890490 0.000000 5.448802 5.996383 4.666039 2.637834 3.277889 3.516555 5.582175 4.879829 5.321856 3.538242 7.371575 2.969399 0.000000 5.144132 4.904773 4.055439 3.336277 4.242362 4.609292 4.664572 5.269319 5.997942 4.631031 6.588843 3.733282 1.179311 0.000000 5.629709 5.616011 8.018763 6.357982 6.675378 6.204286 5.776687 3.160062 3.279927 4.835808 10.039452 2.523576 4.002398 4.068263 0.000000 6.199763 6.464130 7.655250 5.148038 5.475311 4.717866 6.574506 2.415338 2.477289 3.666690 10.062021 1.471546 3.157710 3.619918 1.570313 0.000000 4.430044 4.431491 7.001684 6.264467 6.595870 6.582603 4.257446 4.428346 4.713310 5.230813 8.725680 3.163825 3.671188 3.378481 1.519295 2.587304 0.000000 4.956079 3.088384 6.661164 6.553358 7.265993 7.247324 3.743287 4.887919 5.719241 6.358316 8.227527 4.350987 4.075304 3.404241 2.543882 3.529856 1.417048 0.000000 3.087599 4.960873 6.746250 6.383213 6.291528 6.712386 3.743445 5.535218 5.366796 4.938834 8.217966 3.287147 3.770774 3.554283 2.555882 3.341209 1.417780 2.443045 0.000000 7.633949 7.610963 8.994858 5.946882 6.321205 5.070456 8.028057 1.392109 1.247493 4.270000 11.524751 2.450982 4.433437 4.987499 2.506482 1.539542 3.885347 4.722180 4.739178 0.000000 3.097665 3.099478 5.692570 7.007077 7.330007 8.035501 1.404017 7.071230 7.496802 6.873460 6.478800 5.412610 4.578172 3.743233 4.374020 5.200107 2.854840 2.458917 2.462331 6.637051 0.000000 2.139501 4.429003 6.103158 6.749628 6.677750 7.449738 2.452297 6.753555 6.750289 5.847264 7.114292 4.506567 4.227801 3.724805 3.849761 4.602735 2.452424 2.816815 1.410048 6.060640 1.420025 0.000000 4.426625 2.139868 6.016636 6.917990 7.608088 7.940729 2.454262 6.238037 7.035552 7.089909 7.130655 5.335145 4.508432 3.590476 3.843795 4.745009 2.454883 1.410304 2.821502 6.050298 1.418573 2.439205 0.000000 5.878579 7.819082 6.870721 3.789292 3.199903 2.973384 7.069698 4.449556 3.785549 1.262754 9.432150 1.397284 2.481146 3.536776 3.793525 2.576886 4.147834 5.188489 4.056458 3.442298 5.905132 5.015331 5.971805 0.000000 6.030829 7.246080 5.590290 2.398353 2.452627 2.410718 6.697191 4.748608 4.776544 2.391047 8.371558 2.493726 1.324102 2.503201 4.300567 3.099118 4.345525 5.036534 4.366900 4.114392 5.646569 5.045117 5.640282 1.499754 0.000000 3.760335 3.795279 4.413904 7.380207 7.735890 8.894235 1.429407 9.029221 9.570513 8.142222 4.217880 7.191797 5.518183 4.556062 6.627286 7.159985 5.140356 4.612728 4.607822 8.659682 2.439159 3.330452 3.341383 7.290053 6.674949 0.000000 4.196532 4.080043 3.085564 6.099348 6.601539 7.768995 2.493361 8.451744 9.086975 7.380283 3.716143 6.626484 4.508240 3.541705 6.399204 6.633721 5.031579 4.561331 4.612533 8.129562 2.872712 3.579254 3.519709 6.519928 5.688529 1.410659 0.000000 4.494755 4.671275 4.968773 8.525861 8.813536 10.128239 2.404782 10.431987 10.954990 9.380462 3.754577 8.543761 6.836375 5.889817 7.988718 8.558235 6.486286 5.931392 5.882395 10.060708 3.691501 4.530680 4.596729 8.596399 7.967920 1.408161 2.457455 0.000000 7.130818 8.351625 5.567285 1.423503 1.412989 1.409239 7.808450 5.715639 5.783036 2.909864 8.541812 3.823273 2.410740 3.466066 5.757871 4.451684 5.822647 6.411197 5.809045 5.217348 6.891297 6.356933 6.917463 2.588816 1.500529 7.565231 6.417752 8.765899 0.000000 5.212100 5.141636 2.140773 6.176675 6.716797 8.071919 3.762606 9.434063 10.116549 8.028980 2.416593 7.588437 5.153027 4.280176 7.626771 7.680216 6.330842 5.869204 5.903903 9.151826 4.280418 4.905796 4.870438 7.264255 6.259483 2.430858 1.409585 2.828030 6.691818 0.000000 5.453763 5.614903 4.432960 8.568210 8.889046 10.349763 3.701767 11.230355 11.812016 9.888769 2.474692 9.299290 7.265572 6.348994 8.992381 9.381632 7.529989 6.978163 6.934131 10.891931 4.861916 5.631965 5.689607 9.162947 8.373170 2.425835 2.823756 1.407679 8.956173 2.442137 0.000000 5.777132 5.832153 3.100927 7.499997 7.926863 9.410476 4.246206 10.793844 11.445740 9.285251 1.400072 8.888466 6.545973 5.680622 8.849214 9.007766 7.479401 6.968065 6.958727 10.497382 5.114339 5.802690 5.819006 8.578592 7.623545 2.818468 2.455601 2.459040 8.019571 1.415452 1.419064 0.000000 5.653300 6.411418 8.844992 7.113407 7.137173 6.712066 6.255542 3.679773 3.122488 4.904212 10.750953 2.694528 4.780015 4.957027 1.106762 2.177542 2.172996 3.361988 2.767147 2.768588 4.885436 4.135312 4.554819 4.070775 4.890788 7.209073 7.102675 8.522424 6.342500 8.361112 9.587756 9.531847 0.000000 6.514263 5.488228 8.550122 6.902897 7.484706 6.796433 6.230906 2.794222 3.471378 5.749608 10.573353 3.436417 4.677052 4.623835 1.104691 2.175187 2.159614 2.635264 3.437776 2.604993 4.857383 4.598130 4.035761 4.674187 5.049564 7.125318 6.928722 8.474536 6.442505 8.162657 9.499945 9.377987 1.780654 0.000000 6.404893 5.992411 6.889809 4.392505 5.126916 4.321873 6.376558 2.469390 3.278966 3.961103 9.437802 2.127134 2.504966 2.878069 2.197765 1.100043 2.786598 3.351159 3.648221 2.150390 5.059113 4.698827 4.477615 2.743921 2.690357 6.802057 6.125256 8.208787 3.958078 7.078874 8.930930 8.447203 3.087678 2.560276 0.000000 5.900660 7.982223 8.419247 5.717679 5.168824 4.736904 7.290646 3.981394 2.552582 2.437295 10.699872 1.029327 3.960971 4.719461 2.862404 2.110724 3.673078 4.985264 3.663317 2.631667 5.997020 4.950229 5.996164 2.015593 3.375046 7.874242 7.419067 9.193857 4.580249 8.417290 10.007127 9.672634 2.618249 3.767190 3.005341 0.000000 6.050303 3.139053 7.175577 6.809302 7.773625 7.472121 4.621658 4.452917 5.666032 6.875782 8.866805 4.772078 4.526831 3.879640 2.747423 3.664732 2.179741 1.094367 3.437139 4.590056 3.445669 3.911127 2.170498 5.657721 5.453176 5.430367 5.310327 6.716253 6.768304 6.540686 7.715942 7.656059 3.656288 2.395802 3.373320 5.419130 0.000000 3.141072 6.053991 7.316291 6.517385 6.079139 6.525287 4.620593 5.642917 5.016821 4.332798 8.850983 2.886428 4.031819 4.113126 2.767583 3.336829 2.180269 3.436520 1.093410 4.622494 3.448803 2.171346 3.914818 3.662181 4.307536 5.422133 5.388196 6.638200 5.722397 6.596018 7.644350 7.640704 2.623858 3.796027 3.884426 3.007132 4.345071 0.000000 9.429263 8.340103 10.127214 6.895448 7.681388 6.033760 9.392965 0.996104 2.439406 5.969308 12.770279 4.375586 5.807374 6.244301 3.979529 3.295575 5.330730 5.798309 6.427635 1.974864 8.022470 7.682942 7.168237 5.176118 5.565495 10.015108 9.447013 11.416295 6.423326 10.422853 12.223747 11.785419 4.331801 3.534571 3.442682 4.576076 5.304147 6.467971 0.000000 4.154730 3.888711 3.141445 5.242367 5.848365 6.825133 2.757963 7.385925 8.053625 6.485576 4.587953 5.636481 3.472859 2.466531 5.459748 5.593201 4.179932 3.780041 3.901515 7.075587 2.566960 3.132003 2.987667 5.550294 4.697533 2.182672 1.092017 3.447958 5.513826 2.172729 3.915744 3.443087 6.222434 5.995760 5.046186 6.475896 4.509208 4.689695 8.381121 0.000000 4.652721 4.917483 6.061545 9.494813 9.714214 11.003327 2.594015 10.971807 11.432182 10.053757 4.655786 9.106109 7.656337 6.717712 8.364240 9.094517 6.845287 6.285779 6.208612 10.576511 3.992649 4.822540 4.922390 9.277169 8.771166 2.167694 3.440550 1.093004 9.659442 3.920881 2.186322 3.456482 8.809741 8.818203 8.834472 9.682424 7.073435 6.949877 11.940246 4.341673 0.000000 6.226124 6.450385 5.281150 9.580719 9.853532 11.383937 4.573213 12.315583 12.882480 10.905455 2.727697 10.359680 8.349111 7.443254 10.033710 10.460385 8.555625 7.989549 7.924840 11.973109 5.824021 6.585626 6.666150 10.216302 9.438462 3.420589 3.921033 2.169600 9.984167 3.436874 1.097277 2.180756 10.599348 10.533987 10.023924 11.044191 8.718496 8.612051 13.308041 5.013017 2.517894 0.000000 7.445167 7.568936 4.196265 8.871932 9.249321 10.872918 6.083533 12.678527 13.343291 10.930556 0.989147 10.743308 8.300210 7.501535 10.820957 10.921145 9.460592 8.937503 8.904899 12.400339 7.059698 7.724006 7.766192 10.317928 9.302350 4.686364 4.435723 3.936769 9.496519 3.254508 2.537868 1.983431 11.499942 11.350926 10.328301 11.524675 9.592189 9.537904 13.664470 5.390889 4.670860 2.366565 0.000000 C18H11F3I3N3O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 775.9183196000007 AuxInfo=1/0/N:28,31,18,19,15,27,17,26,30,23,22,16,32,21,25,24,20,29,4,5,6,3,2,1,14,12,13,11,10,8,9,7/E:(3,4)(10,11)(19,20,21)(23,24)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,17.3,25.1,27.2,29.1,31.1/rA:43IIIFFFOOO1O1ONN2N1CCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3HHHHHHHHHHH/rB:;;;;;;;;;;;;s13;;s12s15;s15;s17;s17;s8s9s16;s7;s1s19s21;s2s18s21;s10s12;s13s24;s7;s26;s26;s4s5s6s25;s3s27;s28;s11s30s31;s15;s15;s16;s12;s18;s19;s8;s27;s28;s31;s11;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0689189 0.0539243 0.0448693 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= 22366 NPrTT= 114663 LenC2= 18178 LenP2D= 55238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 345 RedAO= T EigKep= 5.13D-04 NBF= 345 NBsUse= 345 1.00D-06 EigRej= -1.00D+00 NBFU= 345 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 333 333 334 334 334 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1564.29634384231 -1562.90855849191 1.387785350402 -1564.09322111791 -1.184662625998 -1562.11784653294 1.975374584970 -1564.81163624690 -2.693789713963 -1564.79864483281 0.012991414090 -1564.83070291287 -0.032058080061 -1564.83945347207 -0.008750559202 -1564.83983498797 -0.000381515893 -1564.83987479268 -0.000039804712 -1564.83988211240 -0.000007319724 -1564.83988331781 -0.000001205406 -1564.83988412302 -0.000000805215 -1564.83988478591 -0.000000662886 -1564.83988495527 -0.000000169364 -1564.83988497527 -0.000000019994 -1564.83988497793 -0.000000002658 -1564.83988497820 -0.000000000275 -1564.83988497827 -0.000000000069 -1564.83988497816 0.000000000110 -1564.83988498 20 1.534049385244e+03 -9.824746414641e+03 3.639954707510e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 380407 IEndB= 380407 NGot= 939524096 MDV= 939279700 LenX= 939279700 LenY= 939160234 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. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 939523317 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. 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= 700000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 2.63D-14 1.00D-09 XBig12= 9.56D+02 9.32D+00. AX will form 132 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.63D-14 1.00D-09 XBig12= 9.22D+02 5.82D+00. 129 vectors produced by pass 2 Test12= 2.63D-14 1.00D-09 XBig12= 6.32D+00 3.40D-01. 129 vectors produced by pass 3 Test12= 2.63D-14 1.00D-09 XBig12= 8.17D-03 1.16D-02. 126 vectors produced by pass 4 Test12= 2.63D-14 1.00D-09 XBig12= 2.82D-06 1.09D-04. 40 vectors produced by pass 5 Test12= 2.63D-14 1.00D-09 XBig12= 4.06D-10 1.57D-06. 3 vectors produced by pass 6 Test12= 2.63D-14 1.00D-09 XBig12= 1.14D-13 5.35D-08. 1 vectors produced by pass 7 Test12= 2.63D-14 1.00D-09 XBig12= 2.89D-16 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 689 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 316.55 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.348 1.134 273.599 -6.436 14.176 280.690 760.870 -51.885 496.897 -91.318 48.724 585.001 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11302.900S Fri Jul 7 15:49:15 2017 -24.31835 -24.31489 -24.30887 -18.85188 -18.82291 -18.80878 -18.80706 -18.77644 -14.18942 -14.14428 -14.06669 -10.17614 -10.07714 -10.05492 -10.01172 -10.00863 -10.00783 -9.98764 -9.98465 -9.98460 -9.98438 -9.96164 -9.96030 -9.95480 -9.94882 -9.94749 -9.93150 -9.92794 -9.92576 -1.20064 -1.12609 -1.11917 -1.07856 -1.05875 -1.00786 -0.99328 -0.98692 -0.98047 -0.89305 -0.85287 -0.82996 -0.80072 -0.76804 -0.73915 -0.72782 -0.71218 -0.69396 -0.68447 -0.65957 -0.65199 -0.65150 -0.63707 -0.63507 -0.60385 -0.59483 -0.57231 -0.57063 -0.56647 -0.54886 -0.53546 -0.52900 -0.51912 -0.51203 -0.50854 -0.50621 -0.47989 -0.47939 -0.47239 -0.45906 -0.45307 -0.45150 -0.44618 -0.44270 -0.43263 -0.41472 -0.40681 -0.40629 -0.40147 -0.40015 -0.39922 -0.39705 -0.39346 -0.38929 -0.38378 -0.38013 -0.37950 -0.37278 -0.37145 -0.36925 -0.36709 -0.36230 -0.35318 -0.35176 -0.34881 -0.34750 -0.32947 -0.32817 -0.31628 -0.31057 -0.30157 -0.28327 -0.27861 -0.26979 -0.26517 -0.26413 -0.25609 -0.25187 -0.24555 -0.24303 -0.23702 -0.23171 -0.23106 -0.22236 -0.19727 -0.15683 -0.10965 -0.10161 -0.09375 -0.08205 -0.07729 -0.06909 -0.06616 -0.05911 -0.04751 -0.03621 0.00107 0.00756 0.01283 0.02214 0.02463 0.03165 0.03463 0.03945 0.04066 0.04231 0.04810 0.05241 0.05695 0.05992 0.06420 0.06791 0.07091 0.08087 0.08382 0.08771 0.08797 0.09407 0.10053 0.10345 0.10895 0.12602 0.13481 0.14045 0.14461 0.14775 0.14830 0.15350 0.16381 0.17253 0.17532 0.18170 0.19396 0.20143 0.20838 0.21274 0.22198 0.23046 0.23540 0.23866 0.23961 0.25454 0.25982 0.27133 0.27719 0.27922 0.28373 0.28793 0.28917 0.29214 0.29352 0.30447 0.31033 0.31104 0.32019 0.32583 0.33099 0.33715 0.34307 0.34707 0.35165 0.35424 0.35816 0.36360 0.36616 0.37376 0.37699 0.38207 0.38652 0.38789 0.39380 0.39697 0.39973 0.40708 0.40939 0.41053 0.41600 0.42630 0.43427 0.43727 0.43978 0.45109 0.45265 0.47002 0.47044 0.47312 0.47917 0.48963 0.49128 0.50009 0.50439 0.51370 0.51835 0.52523 0.52747 0.53975 0.54894 0.56924 0.57089 0.59196 0.59484 0.60424 0.61324 0.62263 0.63351 0.63886 0.64971 0.65250 0.65678 0.67358 0.68318 0.69096 0.69284 0.70882 0.71069 0.72237 0.73095 0.74764 0.75675 0.76215 0.76683 0.77078 0.77953 0.78548 0.78842 0.79259 0.80124 0.81543 0.82684 0.84015 0.84554 0.84874 0.85654 0.86861 0.87844 0.88443 0.88979 0.90405 0.90819 0.91167 0.94126 0.95002 0.95728 0.96946 0.98015 0.98575 0.99467 1.00546 1.00841 1.02313 1.03224 1.03937 1.05491 1.07738 1.09006 1.10180 1.11049 1.11884 1.13198 1.13707 1.14664 1.16433 1.18098 1.19057 1.20339 1.23772 1.24583 1.26615 1.27181 1.31177 1.34884 1.39590 1.40586 1.42760 1.46187 1.50703 1.59451 1.65795 1.69801 1.72046 1.80285 1.81260 1.85577 2.17414 12.88630 13.29268 13.73237 22.21856 22.24658 22.28048 22.39049 22.42857 22.49933 22.51152 22.53675 22.54780 22.55858 22.56135 22.61548 22.61951 22.64103 22.67184 22.68474 22.76286 22.77693 31.23860 31.45526 31.49618 41.42161 41.49408 41.51236 41.52300 41.56118 52.90520 52.92197 53.04824 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 I I I F F F O O O O O N N N C C C 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 0.163727 0.162416 0.128811 -0.163079 -0.138894 -0.140489 -0.279641 -0.402440 -0.208170 -0.197303 -0.419851 -0.367212 0.014832 0.012803 -0.613502 -0.170154 0.533968 -0.380337 -0.324800 0.175960 0.524659 -0.495900 -0.472161 0.197247 0.002181 0.335009 -0.223910 -0.347015 0.328337 -0.520708 -0.334649 0.430906 0.243757 0.248695 0.283534 0.341743 0.259588 0.265214 0.394948 0.299693 0.260677 0.229761 0.361744 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 24 25 26 27 28 29 30 31 32 I I I F F F O O O O O N N N C C C C C C C C C C C C C C C C C C 0.163727 0.162416 0.128811 -0.163079 -0.138894 -0.140489 -0.279641 -0.007492 -0.208170 -0.197303 -0.058106 -0.025468 0.014832 0.012803 -0.121049 0.113381 0.533968 -0.120748 -0.059587 0.175960 0.524659 -0.495900 -0.472161 0.197247 0.002181 0.335009 0.075783 -0.086337 0.328337 -0.520708 -0.104887 0.430906 0.00000 6.27022054e-01 -2.33806840e+00 -9.38102766e-01 3.95347742e+02 1.13399242e+00 2.73598735e+02 -6.43609055e+00 1.41761769e+01 2.80689954e+02 -5.8561 -3.7627 -2.2837 -0.0005 -0.0003 0.0005 6.8389 11.7949 14.0289 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.9892 11.7813 13.8496 18.4907 22.2684 28.7868 35.8818 39.6559 40.9125 46.5876 54.6242 79.2701 80.8669 97.2537 109.5587 116.8155 141.5881 144.6338 151.3591 155.8480 157.6854 169.7054 178.3538 186.5357 203.9668 222.7343 237.3856 247.0766 304.6926 313.3692 318.9345 322.4190 340.7367 354.3101 360.4420 366.7248 403.0191 426.3661 435.8356 442.2618 454.2020 473.7824 480.7688 493.3933 501.7211 509.4176 514.7812 530.4497 556.3645 568.4851 587.4748 607.2275 621.3155 640.9192 650.5371 670.8523 680.4449 688.9091 692.1344 701.9030 711.3528 743.0990 758.1808 794.9314 798.0367 852.0879 866.3152 874.4240 886.4145 887.6599 896.7424 922.9363 935.6087 954.5017 994.4296 1011.4161 1012.7158 1029.4741 1031.9443 1047.1083 1102.6842 1110.4428 1146.8050 1168.0540 1190.6936 1195.4573 1199.9849 1205.7408 1228.6249 1231.5245 1257.9430 1281.5593 1290.6606 1319.2717 1320.1171 1330.7039 1347.2264 1361.7287 1379.1769 1380.1341 1398.8750 1422.9235 1446.3090 1471.5524 1482.9421 1535.3561 1577.3432 1579.8195 1608.8841 1617.5472 1664.9709 2044.1528 3001.6371 3064.8551 3098.5729 3124.9286 3153.5434 3164.7930 3177.5374 3178.6354 3461.2421 3508.2734 3586.1583 19.6922 41.8936 15.8026 15.7076 8.8537 13.3398 13.2272 18.6728 15.9797 14.7373 13.5417 10.5362 14.7253 13.6068 7.3645 9.5060 6.2557 8.7785 11.5364 13.5720 10.4325 5.4222 7.1119 8.9240 6.1561 9.9027 8.8582 5.8804 10.8562 7.5440 6.2114 1.1220 6.0420 12.8464 3.8009 6.5841 7.0618 8.4033 3.1998 5.5442 7.7663 10.7063 11.7938 5.1028 7.3931 5.9317 5.8934 7.9916 3.6271 6.2451 2.7911 1.7247 5.7737 4.3848 5.1016 5.3660 3.6131 5.3217 8.0653 4.0252 5.1592 2.6578 7.9967 1.4859 6.3873 6.4305 2.2716 1.9711 1.4127 4.0590 1.4186 1.3432 3.6706 6.9938 12.8061 3.6344 3.2977 11.4304 3.9168 2.5866 2.6358 1.4591 1.2464 2.5765 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1.4538 3.5799 10.5953 9.9436 10.8177 7.3720 11.2991 14.6878 34.1676 5.6320 6.0923 6.1468 6.2721 6.4007 6.4493 6.5000 6.5151 7.5832 7.7180 8.0784 0.4954 0.1032 0.2934 0.6448 1.1865 0.5129 1.0551 0.4794 0.1062 0.1467 0.0795 0.4080 0.0964 0.0157 0.0417 0.6850 5.7329 1.9081 0.8511 0.1502 0.5662 0.0840 0.5811 3.4671 1.0636 0.0677 1.2733 2.9683 4.2155 1.8542 6.7143 124.9262 0.8504 0.1789 2.9274 7.8236 10.7131 5.5960 11.2272 6.6941 11.7208 3.4991 5.8858 0.2914 6.8165 2.8176 4.2434 13.4685 4.4359 46.1388 1.9725 126.7953 30.4020 59.2652 3.6834 14.9870 32.4215 7.5930 44.2007 1.3582 31.6276 112.7129 38.2161 46.4453 21.6601 15.8383 26.1303 25.9783 16.3685 42.1550 5.7871 0.0613 18.0916 80.3099 200.0223 14.0223 40.3484 219.9297 17.1652 214.7393 58.3678 185.4805 119.5280 27.4503 9.4386 69.8462 7.4361 53.1099 7.1466 205.7686 4.7508 65.7638 23.9032 312.6071 4.4224 141.8284 8.0307 86.2456 80.0729 34.5938 12.0315 182.2425 3.0441 13.7802 182.7378 64.9547 24.9272 30.2155 360.2062 6.6942 219.9898 299.9594 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