Gaussian 09 GINC-KIMIK2069 CBGUSER 000299586 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 420.21961919999984 0 1 AuxInfo=1/0/N:28,27,26,14,15,17,18,23,20,21,19,22,16,24,25,2,3,4,5,6,7,13,12,9,10,11,8,1/E:(4,5)(6,7)(14,15)(16,17,18,19,20,21)(25,26)/CRV:1.3,2.3,3.3,8.3,10.3,11.3,12.3,23.1,25.1,26.1/rA:43SFFFFFFOOO1O1O1NCCCCCC3CC3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s1;;s1;s13;s13;s9;s8s14;s8s15;s1;s16;;s12s20s21;s19s21;s2s3s4s16;s5s6s7s16;s19;s21;s26s27;s14;s14;s15;s15;s17;s17;s18;s18;s20;s20;s23;s26;s27;s28;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31102.inp" -scrdir="/scratch/" chk=000299586.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000299586 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 32 19 19 19 19 19 19 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 1 2 3 4 5 6 7 8 8 9 9 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 21 21 23 26 26 27 27 28 10 11 13 19 24 24 24 25 25 25 17 18 16 43 22 14 15 17 29 30 18 31 32 20 24 25 33 34 35 36 23 26 22 37 38 22 23 27 39 28 40 28 41 42 1.4474 1.4523 1.7307 1.7394 1.3371 1.3347 1.3407 1.3401 1.3426 1.3339 1.4422 1.4423 1.4012 1.0225 1.2192 1.4908 1.4905 1.5382 1.1154 1.1155 1.5387 1.1165 1.1096 1.5345 1.5696 1.5726 1.1046 1.1053 1.1041 1.1082 1.3955 1.3981 1.5175 1.1153 1.1205 1.483 1.4016 1.4109 1.1015 1.4 1.0962 1.3945 1.0973 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 10 10 10 11 11 13 17 16 1 1 14 13 13 13 17 17 29 13 13 13 18 18 31 9 9 9 20 20 24 8 8 8 14 14 33 8 8 8 15 15 35 1 1 23 16 16 16 22 22 37 22 22 23 12 12 20 19 19 21 2 2 2 3 3 4 5 5 5 6 6 7 19 19 28 21 21 28 26 26 27 1 1 1 1 1 1 8 9 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 11 13 19 13 19 19 18 43 14 15 15 17 29 30 29 30 30 18 31 32 31 32 32 20 24 25 24 25 25 14 33 34 33 34 34 15 35 36 35 36 36 23 26 26 22 37 38 37 38 38 23 27 27 20 21 21 21 39 39 3 4 16 4 16 16 6 7 16 7 16 16 28 40 40 28 41 41 27 42 42 120.2216 106.571 109.6536 109.6131 107.0541 102.2896 113.0363 112.0449 115.0528 115.5119 110.9753 112.3021 107.2759 109.8239 109.77 110.7325 106.7248 111.8269 107.2819 110.3444 109.6411 110.9623 106.5775 114.575 101.3452 107.4297 110.7683 110.958 111.3915 110.6034 109.0898 102.1616 112.6215 112.2349 109.6028 109.8371 102.2934 109.4706 112.5837 112.1411 110.052 119.1927 120.3936 120.4059 113.7547 110.4916 109.9276 111.8252 106.4217 103.8612 122.9062 117.7824 119.3051 120.0513 121.4316 118.479 120.1173 119.6338 120.2489 104.9152 104.7096 111.7311 104.7049 115.1292 114.6204 103.7899 105.2232 115.0094 104.3149 113.9171 113.4416 119.8654 120.388 119.7465 120.349 119.0428 120.6081 119.9528 119.9882 120.059 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 10 10 11 11 19 19 10 10 11 11 13 13 18 18 18 17 17 17 43 43 43 1 1 1 15 15 15 1 1 1 14 14 14 13 13 13 29 29 29 30 30 30 13 13 13 31 31 31 32 32 32 9 9 9 24 24 24 25 25 25 9 9 9 20 20 20 25 25 25 9 9 9 20 20 20 24 24 24 1 1 26 26 1 1 23 23 16 16 37 37 38 38 23 23 27 27 22 22 27 27 22 22 23 23 19 19 40 40 21 21 41 41 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 26 26 26 26 27 27 27 27 13 13 13 13 13 13 19 19 19 19 19 19 17 17 17 18 18 18 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 23 23 23 23 26 26 26 26 22 22 22 22 22 22 22 22 22 22 23 23 23 23 27 27 27 27 28 28 28 28 28 28 28 28 14 15 14 15 14 15 23 26 23 26 23 26 14 33 34 15 35 36 20 24 25 17 29 30 17 29 30 18 31 32 18 31 32 8 33 34 8 33 34 8 33 34 8 35 36 8 35 36 8 35 36 22 37 38 22 37 38 22 37 38 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 21 39 21 39 28 40 28 40 12 21 12 21 12 21 12 20 12 20 19 39 19 39 28 41 28 41 27 42 27 42 26 42 26 42 28.7075 160.0763 -102.8626 28.5062 143.7923 -84.8389 -133.385 45.6023 -1.4241 177.5632 113.8004 -67.2122 -57.7164 66.6821 -177.3572 58.9152 178.6807 -64.624 40.7074 160.0107 -83.0592 82.5695 -156.7379 -41.1134 -50.9314 69.7612 -174.6143 -80.9986 158.749 43.0247 52.273 -67.9795 176.2962 53.0568 -69.299 166.437 -66.1865 171.4577 47.1938 176.2311 53.8753 -70.3886 -55.6739 -168.9519 66.2875 63.1896 -50.0884 -174.849 -179.3499 67.3721 -57.3884 -48.4397 -175.174 70.7762 -162.3165 70.9492 -43.1006 73.4217 -53.3126 -167.3625 -50.1439 69.3942 -169.0474 71.844 -168.618 -47.0596 -164.1419 -44.6038 76.9546 -156.7521 83.6028 -35.5479 77.3013 -42.3437 -161.4945 -46.6055 -166.2505 74.5987 179.1816 -0.8432 0.1943 -179.8305 -179.5097 0.3731 -0.5347 179.3481 29.1449 -153.0683 155.1787 -27.0345 -92.0485 85.7383 -169.2896 12.9555 9.789 -167.9658 179.489 -0.4861 0.4237 -179.5513 -179.8216 0.1158 -0.7086 179.2288 0.2488 -179.7319 -179.6347 0.3846 0.3734 -179.6459 -179.563 0.4177 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 246 258 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= 20503 NPrTT= 105743 LenC2= 16103 LenP2D= 48860. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 5.97D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00112 0.00326 0.00423 0.00547 0.00599 0.00647 0.00799 0.01040 0.01370 0.01699 0.01768 0.01981 0.02052 0.02089 0.02098 0.02123 0.02129 0.02168 0.02485 0.02849 0.03077 0.03888 0.03977 0.04757 0.04790 0.04814 0.05356 0.05376 0.05532 0.05724 0.05932 0.06110 0.06435 0.07248 0.07941 0.08556 0.08623 0.08760 0.08964 0.09134 0.09338 0.09670 0.09728 0.10242 0.10632 0.10766 0.11524 0.11628 0.12351 0.13175 0.13615 0.15151 0.15318 0.15876 0.15937 0.15976 0.15999 0.16073 0.16572 0.17314 0.18135 0.19271 0.20231 0.20785 0.21659 0.22046 0.23479 0.23985 0.24421 0.24544 0.24734 0.25022 0.25094 0.25254 0.25461 0.25618 0.25767 0.26794 0.27308 0.27858 0.28503 0.29108 0.29584 0.30124 0.31573 0.31879 0.31912 0.32027 0.32068 0.32157 0.32589 0.32697 0.32842 0.33095 0.33171 0.33197 0.33548 0.33577 0.33986 0.34101 0.34136 0.34683 0.38572 0.39976 0.41046 0.42069 0.43520 0.44525 0.45384 0.45926 0.46355 0.47103 0.49398 0.51619 0.54779 0.57177 0.57270 0.58180 0.58883 0.65113 0.92861 0.94572 RFO step: Lambda=-1.21192285D-08. 1 2 0.00045354 0.00000011 0.00000006 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 A72 A73 A74 A75 A76 A77 A78 A79 A80 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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 3.08385 3.10014 3.66065 3.57460 2.66562 2.63094 2.67952 2.68212 2.67756 2.63187 2.78210 2.78535 2.71056 1.91761 2.41239 2.83094 2.83480 2.91260 2.09263 2.08685 2.91766 2.09293 2.08792 2.95696 2.95523 2.97099 2.10108 2.08291 2.08276 2.09583 2.64319 2.65312 2.89728 2.07619 2.09288 2.81392 2.68673 2.69183 2.06936 2.67579 2.06841 2.66075 2.06831 2.06758 2.13155 1.85023 1.88283 1.97499 1.83991 1.74332 1.92047 1.87562 1.91560 1.92933 1.96869 1.98755 1.82451 1.89319 1.92322 1.93528 1.89517 1.99137 1.82324 1.91009 1.91616 1.93474 1.88235 1.99539 1.84205 1.89506 1.88915 1.90492 1.93698 1.93593 1.92354 1.84352 1.92093 1.93494 1.90349 1.92853 1.84240 1.92615 1.93058 1.92276 1.91201 2.04514 2.07310 2.16417 1.97131 1.91311 1.86468 1.97643 1.85653 1.87492 2.14273 2.05854 2.08192 2.06857 2.09738 2.11667 2.05885 2.06974 2.15424 1.87549 1.85787 1.91774 1.87806 1.98143 1.94768 1.84857 1.87428 1.96938 1.87442 1.90371 1.98626 2.05320 2.10607 2.12379 2.11126 2.05979 2.11212 2.09687 2.08978 2.09653 0.46816 2.65065 -1.91296 0.26953 2.42249 -1.67820 -2.49905 0.60218 -0.19588 2.90535 1.85536 -1.32659 -1.06063 1.07119 3.12488 1.05711 -3.13828 -1.07382 0.47538 2.54942 -1.65597 1.39856 -2.78473 -0.76527 -0.76108 1.33881 -2.92492 -1.38822 2.80245 0.79076 0.76381 -1.32869 2.94280 0.91614 -1.21721 2.95852 -1.12735 3.02249 0.91504 3.05707 0.92373 -1.18372 -0.91583 -2.94960 1.21709 1.12365 -0.91013 -3.02662 -3.08164 1.16777 -0.94872 -0.82469 -3.04624 1.21056 -2.87190 1.18974 -0.83665 1.30126 -0.92029 -2.94668 -1.14370 0.95689 3.08287 0.99974 3.10033 -1.05687 3.08975 -1.09284 1.03314 3.10612 1.05683 -1.03560 0.92061 -1.12868 3.06207 -1.15996 3.07394 0.98150 3.11377 -0.00011 0.01484 -3.09903 -3.10986 0.01460 -0.01158 3.11288 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0.00006 0.00003 0.00001 -0.00001 -0.00003 -0.00002 -0.00003 0.00008 0.00007 0.00002 0.00003 0.00003 0.00004 -0.00001 -0.00007 -0.00008 0.00015 -0.00015 0.00011 -0.00002 -0.00001 0.00002 -0.00002 0.00004 0.00004 -0.00003 -0.00001 -0.00002 0.00001 -0.00004 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00009 -0.00011 0.00009 0.00004 0.00001 0.00004 0.00000 0.00004 0.00011 -0.00007 0.00000 -0.00004 0.00003 -0.00005 0.00002 0.00004 -0.00005 -0.00001 0.00003 0.00005 -0.00003 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00004 0.00001 -0.00001 0.00002 -0.00004 0.00000 0.00002 0.00001 -0.00001 0.00004 -0.00008 0.00004 -0.00001 0.00000 0.00001 0.00003 -0.00004 0.00001 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00003 0.00004 0.00006 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-0.00009 -0.00007 -0.00006 -0.00004 0.00001 -0.00001 0.00009 0.00007 0.00004 0.00006 0.00002 0.00004 3.08384 3.10007 3.66057 3.57475 2.66547 2.63105 2.67950 2.68212 2.67758 2.63185 2.78214 2.78539 2.71053 1.91760 2.41237 2.83095 2.83477 2.91257 2.09264 2.08684 2.91766 2.09294 2.08793 2.95698 2.95522 2.97098 2.10108 2.08291 2.08276 2.09584 2.64318 2.65311 2.89728 2.07619 2.09288 2.81394 2.68674 2.69183 2.06935 2.67579 2.06841 2.66075 2.06831 2.06758 2.13160 1.85014 1.88273 1.97508 1.83995 1.74333 1.92051 1.87562 1.91564 1.92944 1.96862 1.98755 1.82447 1.89321 1.92317 1.93530 1.89521 1.99133 1.82324 1.91012 1.91620 1.93472 1.88235 1.99539 1.84206 1.89507 1.88914 1.90492 1.93697 1.93591 1.92355 1.84350 1.92097 1.93495 1.90347 1.92855 1.84236 1.92615 1.93060 1.92277 1.91199 2.04518 2.07303 2.16422 1.97130 1.91311 1.86469 1.97646 1.85650 1.87494 2.14275 2.05852 2.08192 2.06857 2.09739 2.11667 2.05882 2.06978 2.15423 1.87552 1.85792 1.91780 1.87802 1.98136 1.94767 1.84857 1.87427 1.96938 1.87441 1.90369 1.98629 2.05318 2.10604 2.12383 2.11127 2.05980 2.11211 2.09687 2.08979 2.09653 0.46814 2.65064 -1.91305 0.26946 2.42233 -1.67835 -2.49976 0.60143 -0.19657 2.90462 1.85478 -1.32722 -1.06049 1.07138 3.12504 1.05699 -3.13839 -1.07396 0.47524 2.54928 -1.65611 1.39840 -2.78498 -0.76548 -0.76136 1.33844 -2.92525 -1.38804 2.80261 0.79090 0.76408 -1.32846 2.94302 0.91621 -1.21716 2.95856 -1.12718 3.02263 0.91516 3.05720 0.92383 -1.18364 -0.91591 -2.94966 1.21703 1.12356 -0.91019 -3.02669 -3.08170 1.16773 -0.94876 -0.82462 -3.04619 1.21059 -2.87184 1.18977 -0.83663 1.30133 -0.92024 -2.94664 -1.14367 0.95695 3.08282 0.99977 3.10040 -1.05692 3.08977 -1.09279 1.03308 3.10617 1.05689 -1.03555 0.92065 -1.12863 3.06212 -1.15990 3.07400 0.98157 3.11374 -0.00011 0.01487 -3.09897 -3.10985 0.01453 -0.01162 3.11276 0.72928 -2.44819 2.91702 -0.26045 -1.31078 1.79493 3.12489 0.01976 -0.01629 -3.12142 3.13477 -0.03602 -0.00724 3.10515 3.13838 0.00037 -0.00282 -3.14082 0.00077 -3.14154 -3.12342 0.01745 0.00613 -3.13474 -3.13916 0.00316 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000005 0.002049 0.000454 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.559565e-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 1 1 1 2 3 4 5 6 7 8 8 9 9 12 13 13 14 14 14 15 15 15 16 16 16 17 17 18 18 19 19 20 20 20 21 21 21 23 26 26 27 27 28 10 11 13 19 24 24 24 25 25 25 17 18 16 43 22 14 15 17 29 30 18 31 32 20 24 25 33 34 35 36 23 26 22 37 38 22 23 27 39 28 40 28 41 42 1.6319 1.6405 1.9371 1.8916 1.4106 1.3922 1.4179 1.4193 1.4169 1.3927 1.4722 1.4739 1.4344 1.0148 1.2766 1.4981 1.5001 1.5413 1.1074 1.1043 1.544 1.1075 1.1049 1.5648 1.5638 1.5722 1.1118 1.1022 1.1021 1.1091 1.3987 1.404 1.5332 1.0987 1.1075 1.4891 1.4218 1.4245 1.0951 1.416 1.0946 1.408 1.0945 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 10 10 10 11 11 13 17 16 1 1 14 13 13 13 17 17 29 13 13 13 18 18 31 9 9 9 20 20 24 8 8 8 14 14 33 8 8 8 15 15 35 1 1 23 16 16 16 22 22 37 22 22 23 12 12 20 19 19 21 2 2 2 3 3 4 5 5 5 6 6 7 19 19 28 21 21 28 26 26 27 1 1 1 1 1 1 8 9 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 11 13 19 13 19 19 18 43 14 15 15 17 29 30 29 30 30 18 31 32 31 32 32 20 24 25 24 25 25 14 33 34 33 34 34 15 35 36 35 36 36 23 26 26 22 37 38 37 38 38 23 27 27 20 21 21 21 39 39 3 4 16 4 16 16 6 7 16 7 16 16 28 40 40 28 41 41 27 42 42 122.1288 106.0101 107.8784 113.1588 105.419 99.8848 110.0346 107.4652 109.7558 110.5427 112.7977 113.8785 104.5367 108.4716 110.1922 110.8832 108.5853 114.0972 104.4642 109.44 109.7877 110.8527 107.8505 114.3272 105.5415 108.5792 108.2404 109.1441 110.981 110.9203 110.2108 105.6261 110.0611 110.864 109.0618 110.4965 105.5618 110.3604 110.6143 110.1661 109.5498 117.1779 118.7801 123.9981 112.9476 109.6132 106.8384 113.2412 106.3714 107.4251 122.7691 117.9458 119.2851 118.5204 120.1712 121.2764 117.9635 118.5874 123.4286 107.4577 106.4482 109.8786 107.6047 113.5276 111.5941 105.9151 107.3886 112.8369 107.3961 109.0748 113.8043 117.6397 120.6688 121.684 120.9665 118.0175 121.0156 120.1421 119.7358 120.1221 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 10 10 11 11 19 19 10 10 11 11 13 13 18 18 18 17 17 17 43 43 43 1 1 1 15 15 15 1 1 1 14 14 14 13 13 13 29 29 29 30 30 30 13 13 13 31 31 31 32 32 32 9 9 9 24 24 24 25 25 25 9 9 9 20 20 20 25 25 25 9 9 9 20 20 20 24 24 24 1 1 26 26 1 1 23 23 16 16 37 37 38 38 23 23 27 27 22 22 27 27 22 22 23 23 19 19 40 40 21 21 41 1 1 1 1 1 1 1 1 1 1 1 1 8 8 8 8 8 8 9 9 9 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 26 26 26 26 27 27 27 13 13 13 13 13 13 19 19 19 19 19 19 17 17 17 18 18 18 16 16 16 14 14 14 14 14 14 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 23 23 23 23 26 26 26 26 22 22 22 22 22 22 22 22 22 22 23 23 23 23 27 27 27 27 28 28 28 28 28 28 28 14 15 14 15 14 15 23 26 23 26 23 26 14 33 34 15 35 36 20 24 25 17 29 30 17 29 30 18 31 32 18 31 32 8 33 34 8 33 34 8 33 34 8 35 36 8 35 36 8 35 36 22 37 38 22 37 38 22 37 38 2 3 4 2 3 4 2 3 4 5 6 7 5 6 7 5 6 7 21 39 21 39 28 40 28 40 12 21 12 21 12 21 12 20 12 20 19 39 19 39 28 41 28 41 27 42 27 42 26 42 26 26.8237 151.8713 -109.6047 15.4429 138.7985 -96.154 -143.1852 34.5023 -11.223 166.4645 106.3044 -76.0081 -60.7697 61.3748 179.0423 60.5677 -179.8103 -61.5253 27.237 146.0707 -94.8801 80.1318 -159.5532 -43.8468 -43.6067 76.7083 -167.5853 -79.5392 160.5688 45.3074 43.7634 -76.1286 168.61 52.4907 -69.741 169.5109 -64.5922 173.1761 52.4279 175.1575 52.9258 -67.8224 -52.473 -168.9998 69.7341 64.3802 -52.1465 -173.4126 -176.5647 66.9085 -54.3576 -47.2513 -174.5365 69.3601 -164.5477 68.167 -47.9363 74.5565 -52.7288 -168.8321 -65.5292 54.8259 176.6356 57.2809 177.6361 -60.5542 177.0297 -62.6152 59.1945 177.9675 60.552 -59.3357 52.747 -64.6685 175.4438 -66.4609 176.1237 56.2359 178.4056 -0.0064 0.8504 -177.5616 -178.182 0.8362 -0.6634 178.3548 41.7885 -140.265 167.1362 -14.9173 -75.0992 102.8473 179.0234 1.1104 -0.9544 -178.8674 179.606 -2.0648 -0.4165 177.9127 179.8207 0.025 -0.1579 -179.9535 0.0437 -179.9965 -178.964 0.9958 0.3489 -179.6107 -179.8616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 420.21961919999984 AuxInfo=1/0/N:28,27,26,14,15,17,18,23,20,21,19,22,16,24,25,2,3,4,5,6,7,13,12,9,10,11,8,1/E:(4,5)(6,7)(14,15)(16,17,18,19,20,21)(25,26)/CRV:1.3,2.3,3.3,8.3,10.3,11.3,12.3,23.1,25.1,26.1/rA:43SFFFFFFOOO1O1O1NCCCCCC3CC3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s1;;s1;s13;s13;s9;s8s14;s8s15;s1;s16;;s12s20s21;s19s21;s2s3s4s16;s5s6s7s16;s19;s21;s26s27;s14;s14;s15;s15;s17;s17;s18;s18;s20;s20;s23;s26;s27;s28;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.075224 0.000000 8.673372 2.118513 0.000000 6.997285 2.120362 2.118357 0.000000 6.682161 4.237479 3.104215 2.953068 0.000000 6.398764 4.840909 4.231483 4.298255 2.110926 0.000000 8.211898 4.219862 2.890403 3.946129 2.124543 2.113611 0.000000 3.998382 10.667211 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1.17432 0.81420 0.73428 0.61508 0.90563 0.82644 0.89946 0.18525 0.05609 0.16760 1.17436 0.81394 0.74033 0.53388 0.86554 0.82272 0.86423 0.02182 0.02548 0.13876 1.17438 0.81420 0.74827 0.58454 0.88673 0.81653 0.90095 0.15233 0.06444 0.15549 1.17437 0.81420 0.74713 0.59513 0.72542 0.90494 0.97461 0.04739 0.11130 0.20154 1.17422 0.81376 0.74815 0.53375 0.91754 0.89231 0.86474 -0.08174 0.03125 0.17377 1.17414 0.81407 0.71281 0.72413 0.88004 0.91564 0.92472 0.10971 0.18296 0.20324 1.17430 0.81379 0.75466 0.44242 0.90536 0.90492 0.82447 -0.12729 -0.20889 0.13773 1.17456 0.81366 0.79395 0.33283 0.92648 0.81841 0.74874 -0.00755 0.09949 0.11793 1.17435 0.81379 0.74924 0.61498 0.91917 0.92561 0.77851 0.03620 0.17526 0.19685 1.17463 0.81380 0.82269 0.20464 0.75791 0.76801 0.84823 0.08560 0.08917 0.09768 1.17465 0.81380 0.82598 0.21460 0.72365 0.77470 0.87441 0.08942 0.08664 0.09438 1.17441 0.81395 0.76115 0.54255 0.97191 0.87655 0.75667 0.18045 -0.00420 0.13602 1.17440 0.81395 0.75897 0.57235 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AuxInfo=1/0/N:28,27,26,14,15,17,18,23,20,21,19,22,16,24,25,2,3,4,5,6,7,13,12,9,10,11,8,1/E:(4,5)(6,7)(14,15)(16,17,18,19,20,21)(25,26)/CRV:1.3,2.3,3.3,8.3,10.3,11.3,12.3,23.1,25.1,26.1/rA:43SFFFFFFOOO1O1O1NCCCCCC3CC3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s1;;s1;s13;s13;s9;s8s14;s8s15;s1;s16;;s12s20s21;s19s21;s2s3s4s16;s5s6s7s16;s19;s21;s26s27;s14;s14;s15;s15;s17;s17;s18;s18;s20;s20;s23;s26;s27;s28;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.029235 0.000000 8.924248 2.259734 0.000000 7.104233 2.265605 2.267818 0.000000 6.043376 4.341637 3.696794 2.792383 0.000000 6.624019 4.871060 4.308138 4.307194 2.263840 0.000000 8.135562 4.316557 2.774591 3.473101 2.266194 2.264347 0.000000 4.117477 10.498536 10.756026 8.814634 7.429990 8.636680 9.607711 0.000000 7.990406 2.836351 2.788624 3.658752 3.710911 2.839505 2.901724 10.581177 0.000000 1.631901 9.304411 10.387761 8.572584 7.637867 8.056505 9.680431 4.724337 9.300362 0.000000 1.640521 7.071153 8.029884 6.005294 5.455424 6.508036 7.630236 4.260992 7.543530 2.863910 0.000000 6.509896 4.479011 5.206347 5.155754 4.480086 3.075558 4.659404 9.744517 2.640344 7.556675 6.523135 0.000000 1.937131 9.014092 9.477326 7.760515 6.103806 6.677236 8.183791 2.936073 8.624625 2.856456 2.990553 7.286573 0.000000 2.821078 10.422273 10.925700 9.136776 7.545791 8.154093 9.642174 2.482629 10.116386 2.978919 3.902547 8.706454 1.498070 0.000000 2.835880 8.552579 8.744815 7.000262 5.261310 6.213523 7.394418 2.479919 8.268051 4.099920 3.134937 7.376741 1.500113 2.497218 0.000000 6.923724 2.436287 2.474303 2.467447 2.493647 2.436255 2.485749 9.301802 1.434367 8.327454 6.329168 2.915833 7.536751 9.022460 7.066555 0.000000 3.484202 10.792183 11.299073 9.342383 8.021736 8.991496 10.218515 1.472225 10.834875 3.624019 4.015097 9.669259 2.547365 1.541279 2.895464 9.623086 0.000000 3.499418 9.066573 9.286108 7.346802 6.008447 7.344619 8.212436 1.473945 9.197295 4.563783 3.304081 8.536330 2.554489 2.903713 1.543958 7.888061 2.413871 0.000000 1.891596 7.152686 8.052670 6.578895 5.331147 5.325105 7.133314 5.647344 6.632180 2.852469 2.814175 4.816551 2.930645 4.132455 3.712348 5.784069 5.150927 4.835373 0.000000 5.620502 2.873062 3.799705 2.941662 2.916276 2.962887 3.817485 8.451694 2.520923 6.926749 5.071559 2.418536 6.500205 7.954210 6.255288 1.564757 8.582338 7.096090 4.454511 0.000000 4.149040 5.440848 6.317811 5.376452 4.275774 3.605153 5.503664 7.590089 4.418829 5.188000 4.405683 2.399521 5.007752 6.380532 5.317464 3.875738 7.365715 6.501809 2.417185 2.634093 0.000000 5.372055 4.180867 5.025260 4.441435 3.714108 2.875711 4.487606 8.571761 2.962723 6.519227 5.275198 1.276580 6.211369 7.646981 6.253828 2.582599 8.518828 7.341071 3.808241 1.533175 1.489063 0.000000 2.819844 5.774448 6.682670 5.285203 4.216858 4.245518 5.932767 6.294611 5.293276 4.030425 2.998320 3.700908 3.836696 5.205251 4.150483 4.411147 6.058572 5.215486 1.398717 3.056827 1.421757 2.555479 0.000000 7.665339 1.410585 1.392235 1.417939 3.084775 3.815994 2.991083 9.777849 2.388520 9.084306 6.765143 4.305210 8.372635 9.814987 7.756502 1.563839 10.204681 8.318669 6.802876 2.534940 5.137439 3.908296 5.422682 0.000000 6.841613 3.820633 3.042453 2.987630 1.419317 1.416902 1.392726 8.676871 2.442572 8.356602 6.378836 3.602240 7.042070 8.525939 6.390077 1.572178 9.151893 7.280227 5.784238 2.556120 4.154012 3.202302 4.552261 2.584183 0.000000 2.847187 8.115816 9.004039 7.741719 6.322929 5.872604 7.906716 6.421417 7.244872 3.192527 4.101415 5.069858 3.525761 4.476997 4.581330 6.614082 5.742825 5.825364 1.403968 5.336136 2.851976 4.339734 2.474603 7.794988 6.590276 0.000000 4.665518 6.637026 7.471823 6.737704 5.442544 4.330809 6.446563 8.195067 5.254485 5.388779 5.327473 2.802545 5.379503 6.616240 5.959329 4.999589 7.804318 7.278021 2.774432 3.913492 1.424454 2.496883 2.455966 6.372800 5.187717 2.447387 0.000000 4.160487 7.873002 8.728924 7.794961 6.355353 5.423737 7.584641 7.690432 6.627124 4.562312 5.210000 4.210509 4.769534 5.798783 5.654883 6.262415 7.103742 6.994132 2.412587 5.097236 2.464854 3.803715 2.844577 7.590876 6.315654 1.415969 1.408007 0.000000 3.747500 11.050710 11.379724 9.702890 7.856426 8.339527 9.856645 2.782696 10.522181 3.947495 4.862244 9.120076 2.074433 1.107373 2.817206 9.471725 2.186337 3.361456 4.764411 8.512515 6.871687 8.130435 5.819192 10.341888 8.820100 4.930502 6.992945 6.136091 0.000000 2.816052 10.757536 11.440138 9.662811 8.181525 8.622120 10.247844 3.440620 10.444463 2.376595 4.134061 8.809378 2.124154 1.104315 3.426358 9.420753 2.192828 3.873814 4.064730 8.233747 6.432304 7.795894 5.308667 10.263376 9.058335 4.173761 6.509018 5.530698 1.795910 0.000000 3.760844 9.170229 9.137694 7.560541 5.508410 6.299060 7.489585 2.770766 8.621004 4.910547 4.223993 7.766084 2.075315 2.811351 1.107532 7.482851 3.345078 2.183624 4.381899 6.826887 5.825539 6.737123 4.828483 8.256829 6.606320 5.037730 6.333658 5.996534 2.680485 3.809347 0.000000 2.864920 7.480385 7.646748 5.935158 4.185299 5.218358 6.347818 3.440513 7.194644 4.385539 2.849649 6.449113 2.138777 3.436298 1.104882 5.972366 3.876122 2.195234 3.328808 5.209276 4.526191 5.308365 3.411316 6.658396 5.314553 4.374872 5.341106 5.284079 3.816885 4.226321 1.788183 0.000000 3.156485 10.421353 11.115971 9.067169 8.058901 9.116733 10.299196 2.129473 10.705635 3.152386 3.445986 9.544188 2.893565 2.188012 3.307542 9.474244 1.111846 2.682822 4.999066 8.340104 7.230161 8.355268 5.859888 9.959844 9.174101 5.709053 7.753267 7.102687 3.104673 2.494271 4.025525 4.090197 0.000000 4.465604 11.892479 12.386498 10.428046 9.076324 10.015212 11.257078 2.063140 11.916788 4.327609 5.064576 10.700633 3.487804 2.191013 3.881388 10.714467 1.102229 3.339925 6.109499 9.674619 8.377334 9.570706 7.095058 11.302661 10.212399 6.561839 8.727457 7.927146 2.489927 2.596204 4.143404 4.913142 1.803214 0.000000 4.485632 9.111751 9.097031 7.209272 5.845143 7.371156 7.974739 2.063706 9.274685 5.644249 4.099673 8.903204 3.490996 3.884886 2.190152 7.934634 3.338931 1.102148 5.649773 7.338033 7.049972 7.726663 5.839957 8.257067 7.196246 6.680373 7.909320 7.753988 4.153752 4.909104 2.480477 2.588777 3.666447 4.116633 0.000000 3.176624 8.574530 9.006956 6.936035 6.000844 7.453540 8.257923 2.130738 9.001052 4.224323 2.562046 8.365496 2.901176 3.316313 2.189628 7.658295 2.685556 1.109065 4.667048 6.760530 6.326254 7.119981 4.961843 7.963954 7.256745 5.795760 7.211178 6.991776 4.039551 4.084167 3.101798 2.505534 2.473937 3.666070 1.806328 0.000000 4.873303 3.326080 4.128025 2.674901 2.504637 3.252853 4.020425 7.464067 3.441675 6.279948 4.157464 3.334987 5.715163 7.151343 5.356942 2.193099 7.660001 6.083478 4.003388 1.098674 2.768082 2.210677 2.650051 2.829284 2.722782 5.098127 4.176869 5.151095 7.747212 7.504781 5.997148 4.303682 7.403379 8.759897 6.307434 5.712327 0.000000 6.034655 2.372039 3.936506 3.100519 3.871179 3.997119 4.616106 9.071014 2.826307 7.206099 5.361087 2.792966 7.164332 8.564337 7.005078 2.163104 9.122932 7.732445 4.943231 1.107503 3.194723 2.129411 3.588269 2.619348 3.490594 5.818215 4.402310 5.575019 9.216263 8.760626 7.677387 5.992432 8.758968 10.213034 8.021760 7.261897 1.778315 0.000000 2.878507 5.213676 6.133653 4.479982 3.723768 4.309525 5.632512 5.992162 5.191042 4.267652 2.445016 4.115747 3.951515 5.326264 3.955981 4.092222 5.922951 4.776467 2.149738 2.759567 2.221697 2.851374 1.095058 4.843092 4.275829 3.442056 3.472228 3.937765 6.019592 5.563510 4.755349 3.097781 5.634656 7.005088 5.305558 4.381963 2.020058 3.241676 0.000000 2.961029 9.161896 10.054894 8.716720 7.251762 6.866541 8.902475 6.249443 8.335897 2.812020 4.461635 6.143366 3.435335 4.038465 4.732993 7.684796 5.377841 5.903494 2.176434 6.401948 3.946139 5.434121 3.456195 8.840602 7.603615 1.094557 3.449149 2.197976 4.446626 3.524574 5.134348 4.778992 5.393211 6.061725 6.840704 5.931379 6.101542 6.864750 4.323221 0.000000 5.759613 6.717826 7.490075 7.078956 5.837084 4.359818 6.465076 9.234174 5.011296 6.448877 6.372047 2.429946 6.419826 7.655382 6.947163 5.061917 8.873014 8.293753 3.868695 4.189850 2.166040 2.659441 3.435972 6.501264 5.320110 3.446009 1.094504 2.183704 7.972317 7.543627 7.249472 6.288641 8.843921 9.787289 8.873676 8.249114 4.693767 4.625706 4.371093 4.367079 0.000000 5.023730 8.790273 9.623365 8.813813 7.308062 6.173608 8.392137 8.427654 7.369902 5.186474 6.200719 4.854121 5.494359 6.363995 6.481413 7.149085 7.753815 7.850665 3.409494 6.055679 3.454769 4.670390 3.938678 8.529914 7.181133 2.176900 2.173884 1.094114 6.594129 5.989187 6.722349 6.207458 7.810289 8.486716 8.631373 7.910059 6.191733 6.508509 5.031720 2.533670 2.521064 0.000000 7.686618 3.471831 3.783978 4.375792 4.124851 2.843242 3.583845 10.548278 1.014758 8.896903 7.417332 1.736105 8.371601 9.847746 8.183527 1.990183 10.677556 9.222212 6.170382 2.489347 3.825341 2.387862 4.896679 3.206842 2.901745 6.625655 4.474070 5.873439 10.245988 10.087717 8.535807 7.152713 10.554800 11.743977 9.406087 9.041660 3.523639 2.795302 4.992383 7.714214 4.112105 6.543918 0.000000 0.2655011 0.0823158 0.0726140 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= 303 303 303 303 303 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 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= 20503 NPrTT= 105743 LenC2= 16066 LenP2D= 48447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.99D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 304 304 304 304 304 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2005.69354638356 -2005.92234890666 -0.228802523099 -2006.17965984967 -0.257310943003 -2003.66049875581 2.519161093853 -2006.16765542539 -2.507156669575 -2006.40616524628 -0.238509820892 -2006.43264036179 -0.026475115505 -2006.44024130189 -0.007600940107 -2006.44128122245 -0.001039920558 -2006.44135635396 -0.000075131513 -2006.44136476014 -0.000008406177 -2006.44142572345 -0.000060963306 -2006.44142945299 -0.000003729539 -2006.44142696291 0.000002490077 -2006.44143089372 -0.000003930814 -2006.44143097759 -0.000000083866 -2006.44143097989 -0.000000002301 -2006.44143098008 -0.000000000191 -2006.44143098024 -0.000000000159 -2006.44143098014 0.000000000103 -2006.44143098 20 2.001448371006e+03 -1.101116194738e+04 3.862968932088e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325824 IEndB= 325824 NGot= 402653184 MDV= 402445443 LenX= 402445443 LenY= 402343878 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. 1.85090870e+00 1.72549038e+00 -1.21116654e+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 16 9 9 9 9 9 9 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.020637592 0.021291918 -0.111943725 -0.008789836 0.052643338 0.042506185 -0.054234100 -0.028019612 -0.032340896 0.056863290 -0.043329921 0.016309607 0.027550244 -0.063759937 0.026401615 0.046149159 0.042821145 -0.039111842 -0.064732969 0.001161373 -0.014934077 0.008509419 -0.015453476 -0.011483645 -0.017336601 0.035103974 -0.010928142 0.140555721 0.081582881 0.089054703 -0.098500915 -0.130181684 0.084157306 -0.045460115 0.050777530 -0.032980707 0.020489552 -0.016550506 -0.040072678 0.015147710 0.010845633 0.000551844 -0.011225417 0.000777675 -0.007972569 -0.001542509 -0.006513831 -0.000163758 0.009364600 -0.001481403 -0.000547435 -0.007533254 -0.007486778 -0.001246243 -0.037780636 0.037155996 -0.017702236 0.013901441 -0.014384363 0.016623511 -0.001895588 0.006122419 -0.003174644 0.039103646 -0.042521066 0.026703136 -0.004672050 -0.015867800 0.008511835 0.012842474 0.012668513 -0.025807616 -0.007187575 0.010494852 0.029680043 0.015720347 0.003002788 -0.001975506 -0.008504074 0.007844975 -0.003393666 0.002758372 0.007543763 -0.003599079 -0.004776723 -0.000926159 0.004352736 -0.005167020 -0.004432986 -0.002334151 0.000433738 0.001043174 0.006959673 0.002017587 -0.000088665 0.001330904 0.000513471 0.004557071 0.005198793 0.001907064 0.006962456 0.004030665 -0.006834189 0.004063419 0.000537467 -0.003765313 0.002543685 -0.000943071 -0.007899857 0.004680693 -0.001456680 -0.003739698 -0.001789528 -0.006050411 0.006398806 0.002842290 -0.001931119 -0.000080874 -0.001501648 0.000554273 0.000091564 -0.001902304 0.000957344 0.001082772 0.001461628 -0.000739872 0.000895925 -0.013801522 0.008412128 0.140555721 0.032255453 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2006.55492458752 -2006.55494434790 -0.000019760384 -2006.55494336420 0.000000983700 -2006.55494443229 -0.000001068085 -2006.55494447605 -0.000000043768 -2006.55494448311 -0.000000007053 -2006.55494448764 -0.000000004529 -2006.55494448783 -0.000000000191 -2006.55494448790 -0.000000000070 -2006.55494448790 -0.000000000002 -2006.55494449 10 1.998478638223e+03 -1.088318540039e+04 3.801405911587e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 325824 IEndB= 325824 NGot= 402653184 MDV= 402445443 LenX= 402445443 LenY= 402343878 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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-0.121531 -0.105477 -0.070383 -0.041048 -0.033008 -0.030066 -0.012267 -0.008183 0.015604 0.019141 0.022148 0.026149 0.038057 0.050620 0.054063 0.073093 0.081641 0.086260 0.089821 0.094879 0.099598 0.103035 0.109953 0.113098 0.113885 0.119810 0.123555 0.125751 0.133999 0.146389 0.154013 0.154430 0.159003 0.161120 0.168336 0.176274 0.184935 0.188668 0.193044 0.199192 0.201901 0.205475 0.218707 0.229713 0.233608 0.235173 0.245930 0.247088 0.258872 0.264337 0.264709 0.275078 0.281404 0.285979 0.294088 0.300298 0.301515 0.307606 0.312198 0.320465 0.328558 0.330305 0.332878 0.338648 0.339360 0.343127 0.349362 0.352270 0.361371 0.363895 0.366961 0.382731 0.395904 0.397538 0.400497 0.417640 0.422369 0.430913 0.433577 0.451640 0.457326 0.468354 0.475880 0.483423 0.490037 0.497851 0.509640 0.548274 0.560563 0.565927 0.578448 0.584326 0.595420 0.598959 0.616588 0.641530 0.648443 0.663565 0.672957 0.682175 0.682483 0.699126 0.713201 0.719253 0.732232 0.738087 0.748585 0.750269 0.769988 0.780971 0.785184 0.797885 0.807592 0.813154 0.822609 0.834790 0.847868 0.862143 0.864346 0.878495 0.882030 0.894548 0.899603 0.917542 0.927515 0.935300 0.951154 0.962677 0.971395 0.977193 0.982811 0.994505 1.002890 1.003424 1.022403 1.025298 1.038540 1.042742 1.050697 1.058712 1.065748 1.077733 1.083558 1.088423 1.106203 1.108588 1.119628 1.133886 1.137927 1.150873 1.158365 1.174557 1.191998 1.200248 1.201014 1.208088 1.228942 1.260567 1.315744 1.337454 1.400461 1.410283 1.443887 1.474344 1.577208 1.651411 1.673674 1.718267 1.815234 1.837029 1.918225 1.937525 2.110833 2.136693 5.057722 5.130683 5.160571 7.407300 22.198619 22.281655 22.346832 22.414128 22.458836 22.494736 22.506517 22.521890 22.568330 22.577497 22.607532 22.618916 22.638827 22.662158 22.732938 31.439852 41.412045 41.426519 41.497909 41.501239 41.531986 52.885472 52.904186 52.946355 52.952019 53.012238 53.027353 191.655230 121.097969 37.166481 37.166675 37.166082 37.166590 37.166371 37.166016 29.116578 29.116420 29.118807 29.118800 29.118288 22.048665 15.964610 15.964563 15.958670 15.955753 15.952375 15.953127 15.952721 15.954516 15.953638 15.954304 15.955238 15.957267 15.958583 15.958384 15.956995 18.406766 17.468457 17.474930 17.476806 3.254459 3.318873 3.847474 3.859392 3.877521 3.889182 2.514018 2.546297 2.575681 2.392111 2.839709 1.999662 1.550101 1.846925 1.808396 1.718826 1.507878 1.846900 2.320111 2.777428 1.726389 1.842309 1.595577 2.529714 1.753913 2.044157 1.877589 2.407170 2.209886 2.734411 2.633770 2.044959 1.612701 1.992913 1.514827 1.541242 1.606969 1.827434 1.615024 1.293836 1.359043 1.579056 1.502075 1.653681 1.533118 2.134538 2.855738 2.724142 3.116104 2.387062 2.893459 2.504836 2.101050 3.119949 2.603769 3.122343 1.855875 1.567978 3.220689 1.956799 2.369281 2.985415 2.457330 2.995560 2.256100 1.368310 1.342892 2.264333 2.111116 1.340558 1.299379 2.129860 2.488971 2.301963 2.329445 2.319695 2.241829 2.057410 2.181388 1.787590 3.032680 1.863024 1.928325 2.703643 2.789667 3.041566 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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 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|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 0.74108 1.22729 0.97892 1.00402 1.14100 0.62928 1.79648 1.79725 1.79609 0.20871 0.20926 0.20987 0.69760 0.70072 0.67994 0.36497 0.45370 0.47779 1.13103 0.86121 1.03282 0.90829 1.40617 1.34861 1.15374 0.49779 0.45681 0.34920 1.13104 0.86119 1.03493 0.90749 1.14265 1.37124 1.39501 0.33472 0.46221 0.47664 1.13104 0.86122 1.03203 0.91149 1.30238 1.20342 1.40121 0.44064 0.37829 0.49224 1.13104 0.86122 1.03165 0.91053 1.24923 1.24253 1.41557 0.41365 0.40263 0.49979 1.13103 0.86122 1.03189 0.91135 1.36748 1.27352 1.26720 0.47652 0.41944 0.41566 1.13104 0.86119 1.03545 0.90438 1.19766 1.35194 1.35943 0.36725 0.45336 0.45547 1.13243 0.85934 0.95116 0.90105 0.96646 1.12755 1.30461 0.18220 0.35867 0.45898 1.13232 0.85941 0.94367 0.92646 1.11856 1.00049 1.32834 0.37618 0.21860 0.50148 1.13287 0.85888 0.98074 1.02009 0.94025 1.12648 1.19032 0.34337 0.45373 0.47711 1.13286 0.85890 0.97931 1.01584 1.11968 1.08091 1.05771 0.44863 0.42283 0.40940 1.13251 0.85917 0.96954 0.88819 1.19692 1.12752 1.04914 0.34208 0.31724 0.37153 1.15995 0.83025 0.87231 0.83986 0.93948 1.05233 0.85197 0.10972 0.29972 0.30643 1.17431 0.81421 0.73589 0.62397 0.77056 0.93238 0.93849 0.07420 0.14492 0.20807 1.17432 0.81420 0.73678 0.61731 0.89369 0.80470 0.93713 0.15768 0.06526 0.20054 1.17443 0.81395 0.74128 0.53748 0.85065 0.81950 0.85633 0.05291 0.03858 0.09427 1.17440 0.81420 0.74608 0.59762 0.88432 0.77627 0.93045 0.14522 0.05750 0.16138 1.17439 0.81420 0.74539 0.60363 0.72589 0.91822 0.94833 0.05081 0.13883 0.17077 1.17445 0.81377 0.74986 0.58934 0.87604 0.84779 0.84635 -0.06073 0.01736 0.17088 1.17416 0.81410 0.71451 0.71916 0.87818 0.91117 0.92324 0.12920 0.16725 0.19340 1.17435 0.81384 0.75440 0.46510 0.89174 0.89783 0.82198 -0.13047 -0.18077 0.13755 1.17466 0.81367 0.79262 0.38537 0.90797 0.83478 0.70260 -0.01407 0.07695 0.14621 1.17436 0.81383 0.75171 0.60746 0.90682 0.91951 0.78912 0.01258 0.19505 0.19827 1.17488 0.81374 0.81458 0.29958 0.73059 0.76161 0.78822 0.07027 0.08055 0.09095 1.17492 0.81374 0.82079 0.29135 0.69470 0.71998 0.85687 0.07636 0.07304 0.08802 1.17443 0.81399 0.76148 0.55792 0.96917 0.86839 0.75914 0.16889 0.00874 0.14754 1.17442 0.81398 0.75964 0.57104 0.94469 0.89614 0.75491 0.10482 0.14583 0.17311 1.17441 0.81411 0.75720 0.54006 0.91057 0.90567 0.79064 -0.04882 0.14203 0.21752 0.50610 0.23710 0.50482 0.22311 0.50627 0.23561 0.51033 0.24844 0.51052 0.27141 0.51420 0.25719 0.51445 0.25795 0.50848 0.25267 0.50903 0.20661 0.49739 0.19463 0.50509 0.21052 0.50669 0.20838 0.50756 0.19953 0.51222 0.23363 0.44838 0.16012 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 S F F F F F F O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.886028 -0.145654 -0.117119 -0.153942 -0.157852 -0.155320 -0.117151 -0.242453 -0.405509 -0.523851 -0.526064 -0.253858 -0.262018 -0.416998 -0.401601 0.020620 -0.287438 -0.290468 -0.025119 -0.624368 0.354457 0.179244 -0.368713 0.375025 0.390222 -0.229671 -0.338577 -0.203403 0.256803 0.272071 0.258118 0.241238 0.218077 0.228607 0.227596 0.238846 0.284354 0.307976 0.284383 0.284928 0.292908 0.254143 0.391502 0.00000 1.68080799e+00 1.36323429e+00 -1.10945139e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.2722 3.4650 -2.8199 6.1814 -197.3794 -165.8958 -174.8002 4.4793 -14.0464 -1.7436 -18.0210 13.4627 4.5583 4.4793 -14.0464 -1.7436 80.2809 96.2839 -28.0169 -37.9744 26.9356 -72.9041 -29.4394 14.3613 -23.4249 -22.4600 -12925.9789 -3508.7360 -1390.3681 601.1784 423.2044 940.2068 -194.5091 592.6132 -27.1852 -2902.7018 -2405.4936 -814.6337 -111.2092 225.3788 204.0801 0 -2006.5549445 3.23E-9 9.925E-6 -13.3981486,10.0091984,3.3889503,3.3302841,-10.4431436,-1.2963045 C01 [X(C15H15F6N1O5S1)] 1.680808 1.3632343 -1.1094514 @ -0.000005467 -0.000046392 0.000014170 0.000002957 -0.000019971 -0.000028121 -0.000024867 -0.000012125 -0.000014766 -0.000002041 -0.000000700 -0.000009330 0.000001810 -0.000003043 -0.000002937 0.000001661 0.000007056 -0.000002191 0.000001001 0.000001109 -0.000001161 0.000006401 -0.000008447 -0.000004163 0.000007290 -0.000000203 -0.000004180 0.000003744 0.000001539 -0.000004933 0.000012617 0.000015891 -0.000013296 0.000005061 -0.000012167 0.000006305 -0.000009960 0.000002729 0.000019688 0.000006852 0.000001158 -0.000001304 0.000010031 0.000012088 -0.000015429 -0.000004864 0.000004084 0.000000683 0.000002421 0.000009565 -0.000004496 -0.000011170 0.000005168 -0.000008439 -0.000022796 0.000019178 -0.000003928 -0.000000604 -0.000004821 0.000001981 0.000003905 -0.000000548 0.000003219 -0.000008873 0.000015199 0.000000178 0.000006217 -0.000007045 -0.000000222 0.000027630 0.000031910 0.000041238 -0.000007487 0.000000664 0.000006102 0.000004683 -0.000000058 0.000003704 -0.000000683 0.000000166 0.000006779 0.000000775 0.000000381 0.000005952 -0.000004494 -0.000002227 -0.000001363 0.000000199 -0.000002253 0.000000040 -0.000000546 0.000005599 -0.000004198 -0.000003755 -0.000003734 -0.000000636 0.000003694 -0.000001463 -0.000003858 -0.000000257 0.000000581 -0.000003403 -0.000000191 0.000001770 -0.000005437 -0.000002993 -0.000004017 0.000000046 -0.000001853 -0.000003056 0.000001006 0.000000648 -0.000001154 -0.000000080 0.000000434 -0.000000327 -0.000001448 0.000001039 -0.000000164 0.000006627 0.000001007 0.000001253 0.000005626 0.000000554 0.000001931 0.000006863 0.000000271 -0.000005100 0.000009113 420.21961919999984 AuxInfo=1/0/N:28,27,26,14,15,17,18,23,20,21,19,22,16,24,25,2,3,4,5,6,7,13,12,9,10,11,8,1/E:(4,5)(6,7)(14,15)(16,17,18,19,20,21)(25,26)/CRV:1.3,2.3,3.3,8.3,10.3,11.3,12.3,23.1,25.1,26.1/rA:43SFFFFFFOOO1O1O1NCCCCCC3CC3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s1;;s1;s13;s13;s9;s8s14;s8s15;s1;s16;;s12s20s21;s19s21;s2s3s4s16;s5s6s7s16;s19;s21;s26s27;s14;s14;s15;s15;s17;s17;s18;s18;s20;s20;s23;s26;s27;s28;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000299586 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C15H15F6NO5S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 420.21961919999984 0 1 AuxInfo=1/0/N:28,27,26,14,15,17,18,23,20,21,19,22,16,24,25,2,3,4,5,6,7,13,12,9,10,11,8,1/E:(4,5)(6,7)(14,15)(16,17,18,19,20,21)(25,26)/CRV:1.3,2.3,3.3,8.3,10.3,11.3,12.3,23.1,25.1,26.1/rA:43SFFFFFFOOO1O1O1NCCCCCC3CC3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s1;;s1;s13;s13;s9;s8s14;s8s15;s1;s16;;s12s20s21;s19s21;s2s3s4s16;s5s6s7s16;s19;s21;s26s27;s14;s14;s15;s15;s17;s17;s18;s18;s20;s20;s23;s26;s27;s28;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7317.inp" -scrdir="/scratch/" chk=000299586-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 000299586 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 32 19 19 19 19 19 19 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 1 1 1 1 1 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000250 0.000052 0.084933 0.026044 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.209949e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3076.7457778577 318 744 318 111 111 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 0 420.21961919999984 AuxInfo=1/0/N:28,27,26,14,15,17,18,23,20,21,19,22,16,24,25,2,3,4,5,6,7,13,12,9,10,11,8,1/E:(4,5)(6,7)(14,15)(16,17,18,19,20,21)(25,26)/CRV:1.3,2.3,3.3,8.3,10.3,11.3,12.3,23.1,25.1,26.1/rA:43SFFFFFFOOO1O1O1NCCCCCC3CC3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s1;;s1;s13;s13;s9;s8s14;s8s15;s1;s16;;s12s20s21;s19s21;s2s3s4s16;s5s6s7s16;s19;s21;s26s27;s14;s14;s15;s15;s17;s17;s18;s18;s20;s20;s23;s26;s27;s28;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.029235 0.000000 8.924248 2.259735 0.000000 7.104234 2.265606 2.267818 0.000000 6.043377 4.341637 3.696795 2.792383 0.000000 6.624020 4.871061 4.308139 4.307195 2.263840 0.000000 8.135562 4.316558 2.774592 3.473101 2.266194 2.264347 0.000000 4.117478 10.498536 10.756027 8.814634 7.429990 8.636680 9.607711 0.000000 7.990407 2.836351 2.788624 3.658752 3.710911 2.839506 2.901724 10.581178 0.000000 1.631901 9.304412 10.387762 8.572585 7.637868 8.056505 9.680431 4.724338 9.300362 0.000000 1.640522 7.071152 8.029884 6.005294 5.455424 6.508036 7.630236 4.260993 7.543530 2.863910 0.000000 6.509896 4.479011 5.206347 5.155755 4.480086 3.075558 4.659404 9.744517 2.640344 7.556674 6.523135 0.000000 1.937131 9.014091 9.477326 7.760515 6.103806 6.677235 8.183790 2.936074 8.624624 2.856456 2.990552 7.286572 0.000000 2.821078 10.422273 10.925701 9.136776 7.545791 8.154093 9.642174 2.482629 10.116386 2.978919 3.902547 8.706453 1.498071 0.000000 2.835881 8.552579 8.744816 7.000262 5.261310 6.213524 7.394419 2.479919 8.268052 4.099920 3.134937 7.376740 1.500113 2.497217 0.000000 6.923724 2.436287 2.474303 2.467447 2.493647 2.436256 2.485749 9.301803 1.434368 8.327454 6.329168 2.915833 7.536750 9.022460 7.066555 0.000000 3.484203 10.792183 11.299074 9.342383 8.021737 8.991496 10.218515 1.472225 10.834875 3.624019 4.015098 9.669259 2.547366 1.541278 2.895464 9.623086 0.000000 3.499419 9.066573 9.286108 7.346802 6.008447 7.344620 8.212436 1.473945 9.197296 4.563783 3.304081 8.536330 2.554489 2.903712 1.543958 7.888061 2.413871 0.000000 1.891596 7.152686 8.052671 6.578896 5.331147 5.325105 7.133313 5.647344 6.632180 2.852469 2.814175 4.816551 2.930644 4.132455 3.712348 5.784069 5.150927 4.835373 0.000000 5.620502 2.873062 3.799705 2.941662 2.916276 2.962888 3.817485 8.451694 2.520923 6.926749 5.071559 2.418537 6.500204 7.954210 6.255288 1.564757 8.582338 7.096091 4.454511 0.000000 4.149040 5.440848 6.317811 5.376452 4.275774 3.605153 5.503664 7.590090 4.418829 5.187999 4.405683 2.399521 5.007751 6.380532 5.317465 3.875739 7.365715 6.501810 2.417185 2.634094 0.000000 5.372055 4.180866 5.025260 4.441435 3.714108 2.875711 4.487606 8.571762 2.962722 6.519228 5.275198 1.276580 6.211369 7.646981 6.253828 2.582598 8.518828 7.341071 3.808242 1.533175 1.489064 0.000000 2.819843 5.774449 6.682671 5.285204 4.216858 4.245519 5.932767 6.294611 5.293276 4.030425 2.998320 3.700908 3.836695 5.205251 4.150483 4.411147 6.058571 5.215486 1.398717 3.056827 1.421758 2.555479 0.000000 7.665339 1.410585 1.392236 1.417939 3.084775 3.815995 2.991084 9.777850 2.388520 9.084306 6.765143 4.305210 8.372635 9.814987 7.756503 1.563839 10.204681 8.318670 6.802876 2.534940 5.137439 3.908295 5.422682 0.000000 6.841614 3.820633 3.042453 2.987630 1.419317 1.416902 1.392725 8.676872 2.442572 8.356602 6.378836 3.602240 7.042070 8.525940 6.390078 1.572179 9.151893 7.280228 5.784238 2.556120 4.154013 3.202302 4.552262 2.584184 0.000000 2.847187 8.115816 9.004040 7.741720 6.322930 5.872604 7.906716 6.421418 7.244872 3.192526 4.101416 5.069858 3.525761 4.476997 4.581331 6.614082 5.742826 5.825365 1.403968 5.336136 2.851976 4.339735 2.474603 7.794988 6.590277 0.000000 4.665518 6.637026 7.471823 6.737704 5.442544 4.330809 6.446563 8.195067 5.254485 5.388779 5.327473 2.802545 5.379502 6.616240 5.959329 4.999589 7.804317 7.278020 2.774431 3.913492 1.424453 2.496884 2.455965 6.372800 5.187717 2.447386 0.000000 4.160487 7.873002 8.728925 7.794962 6.355353 5.423737 7.584641 7.690433 6.627124 4.562312 5.210000 4.210509 4.769534 5.798783 5.654883 6.262416 7.103742 6.994133 2.412588 5.097237 2.464855 3.803716 2.844578 7.590876 6.315655 1.415969 1.408007 0.000000 3.747501 11.050711 11.379724 9.702890 7.856427 8.339527 9.856645 2.782696 10.522182 3.947495 4.862245 9.120076 2.074434 1.107374 2.817206 9.471725 2.186337 3.361456 4.764411 8.512516 6.871688 8.130436 5.819192 10.341889 8.820100 4.930503 6.992945 6.136092 0.000000 2.816052 10.757536 11.440138 9.662812 8.181525 8.622120 10.247843 3.440621 10.444463 2.376596 4.134061 8.809377 2.124154 1.104315 3.426357 9.420753 2.192828 3.873814 4.064729 8.233747 6.432303 7.795893 5.308666 10.263376 9.058335 4.173761 6.509017 5.530698 1.795910 0.000000 3.760844 9.170229 9.137694 7.560541 5.508410 6.299060 7.489584 2.770767 8.621004 4.910547 4.223993 7.766083 2.075315 2.811351 1.107532 7.482851 3.345078 2.183624 4.381898 6.826887 5.825539 6.737123 4.828483 8.256829 6.606320 5.037730 6.333657 5.996534 2.680485 3.809347 0.000000 2.864920 7.480386 7.646749 5.935158 4.185300 5.218358 6.347818 3.440513 7.194645 4.385539 2.849648 6.449112 2.138776 3.436298 1.104882 5.972366 3.876121 2.195234 3.328808 5.209277 4.526191 5.308365 3.411316 6.658397 5.314554 4.374873 5.341106 5.284079 3.816885 4.226320 1.788183 0.000000 3.156485 10.421353 11.115971 9.067169 8.058901 9.116733 10.299195 2.129474 10.705635 3.152386 3.445985 9.544187 2.893565 2.188011 3.307542 9.474244 1.111846 2.682821 4.999065 8.340103 7.230161 8.355268 5.859888 9.959844 9.174101 5.709053 7.753266 7.102687 3.104673 2.494272 4.025524 4.090196 0.000000 4.465604 11.892479 12.386499 10.428047 9.076324 10.015212 11.257078 2.063140 11.916788 4.327609 5.064577 10.700632 3.487804 2.191013 3.881388 10.714467 1.102229 3.339925 6.109499 9.674619 8.377335 9.570707 7.095058 11.302662 10.212399 6.561839 8.727456 7.927146 2.489927 2.596204 4.143404 4.913142 1.803215 0.000000 4.485632 9.111751 9.097031 7.209272 5.845143 7.371156 7.974738 2.063706 9.274685 5.644249 4.099673 8.903204 3.490996 3.884885 2.190152 7.934634 3.338931 1.102149 5.649772 7.338033 7.049972 7.726663 5.839957 8.257068 7.196246 6.680373 7.909319 7.753989 4.153752 4.909104 2.480477 2.588777 3.666447 4.116633 0.000000 3.176624 8.574530 9.006956 6.936035 6.000844 7.453539 8.257922 2.130738 9.001052 4.224323 2.562046 8.365495 2.901175 3.316313 2.189627 7.658295 2.685556 1.109065 4.667047 6.760529 6.326253 7.119981 4.961842 7.963954 7.256745 5.795760 7.211177 6.991776 4.039551 4.084167 3.101797 2.505533 2.473936 3.666070 1.806328 0.000000 4.873303 3.326080 4.128025 2.674901 2.504638 3.252853 4.020425 7.464068 3.441675 6.279948 4.157464 3.334987 5.715162 7.151344 5.356943 2.193099 7.660001 6.083478 4.003388 1.098673 2.768083 2.210677 2.650051 2.829284 2.722783 5.098128 4.176869 5.151095 7.747213 7.504781 5.997147 4.303683 7.403379 8.759897 6.307434 5.712327 0.000000 6.034656 2.372039 3.936507 3.100519 3.871179 3.997120 4.616106 9.071014 2.826307 7.206099 5.361086 2.792966 7.164331 8.564337 7.005078 2.163104 9.122932 7.732446 4.943231 1.107503 3.194724 2.129411 3.588269 2.619347 3.490594 5.818215 4.402310 5.575020 9.216263 8.760626 7.677386 5.992432 8.758968 10.213034 8.021760 7.261896 1.778315 0.000000 2.878508 5.213676 6.133653 4.479982 3.723768 4.309526 5.632512 5.992163 5.191042 4.267653 2.445016 4.115746 3.951514 5.326264 3.955981 4.092222 5.922951 4.776467 2.149739 2.759566 2.221698 2.851374 1.095058 4.843092 4.275830 3.442057 3.472228 3.937766 6.019592 5.563510 4.755348 3.097781 5.634656 7.005088 5.305558 4.381962 2.020057 3.241676 0.000000 2.961028 9.161897 10.054894 8.716720 7.251762 6.866541 8.902474 6.249443 8.335897 2.812019 4.461635 6.143366 3.435334 4.038465 4.732993 7.684797 5.377840 5.903493 2.176434 6.401948 3.946139 5.434122 3.456195 8.840602 7.603616 1.094557 3.449149 2.197976 4.446626 3.524573 5.134348 4.778992 5.393210 6.061724 6.840703 5.931379 6.101542 6.864750 4.323221 0.000000 5.759613 6.717826 7.490076 7.078957 5.837085 4.359818 6.465076 9.234175 5.011296 6.448877 6.372047 2.429946 6.419826 7.655383 6.947164 5.061918 8.873014 8.293753 3.868695 4.189851 2.166040 2.659442 3.435972 6.501264 5.320111 3.446009 1.094505 2.183704 7.972317 7.543627 7.249472 6.288641 8.843921 9.787289 8.873676 8.249114 4.693768 4.625706 4.371094 4.367079 0.000000 5.023729 8.790273 9.623365 8.813813 7.308062 6.173608 8.392137 8.427655 7.369902 5.186474 6.200719 4.854120 5.494358 6.363995 6.481414 7.149085 7.753815 7.850665 3.409494 6.055680 3.454769 4.670390 3.938678 8.529914 7.181133 2.176900 2.173884 1.094113 6.594129 5.989186 6.722349 6.207458 7.810289 8.486716 8.631372 7.910058 6.191733 6.508509 5.031721 2.533670 2.521064 0.000000 7.686619 3.471831 3.783978 4.375792 4.124851 2.843242 3.583845 10.548278 1.014758 8.896903 7.417332 1.736105 8.371600 9.847746 8.183527 1.990183 10.677555 9.222213 6.170382 2.489347 3.825341 2.387861 4.896679 3.206842 2.901745 6.625655 4.474070 5.873439 10.245988 10.087717 8.535806 7.152713 10.554799 11.743977 9.406087 9.041659 3.523639 2.795302 4.992383 7.714215 4.112105 6.543918 0.000000 C15H15F6NO5S 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 0 420.21961919999984 AuxInfo=1/0/N:28,27,26,14,15,17,18,23,20,21,19,22,16,24,25,2,3,4,5,6,7,13,12,9,10,11,8,1/E:(4,5)(6,7)(14,15)(16,17,18,19,20,21)(25,26)/CRV:1.3,2.3,3.3,8.3,10.3,11.3,12.3,23.1,25.1,26.1/rA:43SFFFFFFOOO1O1O1NCCCCCC3CC3C3C3CCC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;;s1;s1;;s1;s13;s13;s9;s8s14;s8s15;s1;s16;;s12s20s21;s19s21;s2s3s4s16;s5s6s7s16;s19;s21;s26s27;s14;s14;s15;s15;s17;s17;s18;s18;s20;s20;s23;s26;s27;s28;s9;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2655011 0.0823158 0.0726140 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= 20503 NPrTT= 105743 LenC2= 16066 LenP2D= 48447. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 6.99D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 304 304 304 304 304 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -2005.72743295750 -2005.89267719952 -0.165244242027 -2004.93506540467 0.957611794858 -2005.54306059795 -0.607995193282 -2006.46328653077 -0.920225932819 -2006.40430151449 0.058985016275 -2006.36857811888 0.035723395610 -2006.55217238415 -0.183594265263 -2006.55402916621 -0.001856782062 -2006.55477422897 -0.000745062765 -2006.55483497452 -0.000060745545 -2006.55484422419 -0.000009249669 -2006.55492012617 -0.000075901986 -2006.55492270599 -0.000002579819 -2006.55491738649 0.000005319500 -2006.55492492163 -0.000007535135 -2006.55492538915 -0.000000467527 -2006.55492540767 -0.000000018519 -2006.55492540947 -0.000000001795 -2006.55492540974 -0.000000000269 -2006.55492540983 -0.000000000088 -2006.55492540983 -0.000000000005 -2006.55492541 22 1.998478646633e+03 -1.088318491663e+04 3.801405566727e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 326344 IEndB= 326344 NGot= 939524096 MDV= 939315835 LenX= 939315835 LenY= 939214270 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= 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= 939523344 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= 660000000 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. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 2.30D-14 1.00D-09 XBig12= 5.90D+02 1.29D+01. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 2.30D-14 1.00D-09 XBig12= 3.16D+02 3.36D+00. 129 vectors produced by pass 2 Test12= 2.30D-14 1.00D-09 XBig12= 8.13D-01 1.07D-01. 129 vectors produced by pass 3 Test12= 2.30D-14 1.00D-09 XBig12= 5.60D-04 2.42D-03. 114 vectors produced by pass 4 Test12= 2.30D-14 1.00D-09 XBig12= 1.32D-07 2.06D-05. 23 vectors produced by pass 5 Test12= 2.30D-14 1.00D-09 XBig12= 1.30D-11 3.85D-07. 3 vectors produced by pass 6 Test12= 2.30D-14 1.00D-09 XBig12= 3.49D-15 5.21D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 656 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 220.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.154 -10.383 217.540 -4.405 -8.081 154.239 535.265 13.375 419.336 -11.523 -31.513 340.412 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6914.200S 2018-04-19T20:56:19.000+02:00 -88.31507 -24.33177 -24.33171 -24.33091 -24.32831 -24.32784 -24.32749 -18.81598 -18.79993 -18.79000 -18.78846 -18.77851 -14.06666 -10.17964 -10.17935 -10.05767 -10.05310 -9.99361 -9.97833 -9.97606 -9.97485 -9.97142 -9.96481 -9.96446 -9.95956 -9.95941 -9.95701 -9.95442 -7.90651 -5.92653 -5.92467 -5.92341 -1.22151 -1.21592 -1.14425 -1.14067 -1.13947 -1.13661 -1.01603 -0.99274 -0.98412 -0.95235 -0.90172 -0.86230 -0.84602 -0.79411 -0.75883 -0.74745 -0.72650 -0.71134 -0.67752 -0.67346 -0.63732 -0.62736 -0.61535 -0.61005 -0.59151 -0.56587 -0.56420 -0.55368 -0.54711 -0.53963 -0.52863 -0.52700 -0.51646 -0.49639 -0.48426 -0.48010 -0.47730 -0.46376 -0.45964 -0.44790 -0.44683 -0.44393 -0.43787 -0.43229 -0.42577 -0.42433 -0.42011 -0.41567 -0.41245 -0.41080 -0.40944 -0.40278 -0.39251 -0.39002 -0.38400 -0.38013 -0.37985 -0.37817 -0.37556 -0.37473 -0.37193 -0.37053 -0.36673 -0.36473 -0.35890 -0.35281 -0.33451 -0.33050 -0.30190 -0.29094 -0.29040 -0.27943 -0.27274 -0.26845 -0.26457 -0.26230 -0.26100 -0.24893 -0.20755 -0.15435 -0.12153 -0.10548 -0.07039 -0.04105 -0.03301 -0.03006 -0.01226 -0.00819 0.01561 0.01913 0.02214 0.02616 0.03805 0.05061 0.05406 0.07309 0.08162 0.08626 0.08982 0.09488 0.09959 0.10303 0.10995 0.11309 0.11388 0.11980 0.12355 0.12574 0.13400 0.14638 0.15400 0.15442 0.15899 0.16111 0.16831 0.17626 0.18493 0.18865 0.19304 0.19917 0.20189 0.20545 0.21869 0.22965 0.23359 0.23514 0.24591 0.24709 0.25885 0.26434 0.26468 0.27505 0.28139 0.28597 0.29408 0.30029 0.30151 0.30756 0.31220 0.32047 0.32853 0.33031 0.33288 0.33865 0.33935 0.34310 0.34933 0.35227 0.36135 0.36389 0.36694 0.38273 0.39588 0.39753 0.40049 0.41763 0.42234 0.43091 0.43356 0.45161 0.45731 0.46836 0.47589 0.48344 0.49004 0.49786 0.50965 0.54829 0.56057 0.56592 0.57847 0.58433 0.59542 0.59898 0.61661 0.64153 0.64844 0.66355 0.67298 0.68221 0.68250 0.69914 0.71320 0.71926 0.73223 0.73808 0.74858 0.75028 0.76999 0.78098 0.78516 0.79789 0.80760 0.81315 0.82261 0.83480 0.84788 0.86213 0.86435 0.87849 0.88202 0.89454 0.89960 0.91754 0.92749 0.93530 0.95114 0.96266 0.97137 0.97719 0.98279 0.99450 1.00288 1.00343 1.02240 1.02529 1.03853 1.04275 1.05069 1.05872 1.06572 1.07774 1.08358 1.08841 1.10620 1.10856 1.11961 1.13388 1.13790 1.15086 1.15836 1.17454 1.19199 1.20025 1.20099 1.20808 1.22892 1.26057 1.31575 1.33743 1.40046 1.41028 1.44388 1.47433 1.57721 1.65140 1.67368 1.71824 1.81526 1.83703 1.91821 1.93753 2.11084 2.13666 5.05772 5.13067 5.16057 7.40731 22.19861 22.28165 22.34682 22.41413 22.45883 22.49473 22.50651 22.52189 22.56832 22.57750 22.60753 22.61891 22.63882 22.66215 22.73293 31.43985 41.41204 41.42651 41.49792 41.50125 41.53199 52.88547 52.90419 52.94636 52.95202 53.01225 53.02735 191.65523 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 S F F F F F F O O O O O N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H 0.886129 -0.145603 -0.117136 -0.153878 -0.157872 -0.155296 -0.117205 -0.242477 -0.405514 -0.523856 -0.526059 -0.253858 -0.262087 -0.416840 -0.401601 0.020546 -0.287456 -0.290505 -0.025161 -0.624239 0.354445 0.179253 -0.368877 0.374827 0.390378 -0.229666 -0.338543 -0.203440 0.256782 0.272029 0.258101 0.241250 0.218080 0.228630 0.227592 0.238862 0.284273 0.307972 0.284488 0.284976 0.292897 0.254157 0.391502 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 S F F F F F F O O O O O N C C C C C C C C C C C C C C C 0.886129 -0.145603 -0.117136 -0.153878 -0.157872 -0.155296 -0.117205 -0.242477 -0.014012 -0.523856 -0.526059 -0.253858 -0.262087 0.111971 0.097750 0.020546 0.159253 0.175949 -0.025161 -0.031995 0.354445 0.179253 -0.084389 0.374827 0.390378 0.055310 -0.045645 0.050718 0.00000 1.62611947e+00 1.56829954e+00 -9.00118632e-01 2.90154347e+02 -1.03826509e+01 2.17539561e+02 -4.40457314e+00 -8.08065631e+00 1.54239352e+02 -19.1668 -7.7551 -0.0016 -0.0010 -0.0005 2.6385 4.9255 6.9908 14.3321 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 -18.1293 -4.2431 14.0951 21.4499 27.4766 42.9300 54.0232 65.7137 94.6511 100.8582 126.1265 140.8598 151.3571 155.7931 178.4924 199.0280 207.6894 213.3252 219.7505 238.0992 239.0657 255.0093 277.2295 291.4147 303.5018 310.3342 312.5822 320.8557 344.8236 371.9582 381.1390 403.1133 410.5186 415.0821 419.4642 457.3900 460.7581 470.7627 479.2451 486.2129 492.5840 507.1270 552.4100 579.5675 605.5291 619.7713 621.1396 648.8346 669.1574 683.9663 705.1543 737.9274 779.2820 782.8891 793.2558 803.0923 809.9873 823.3570 863.5537 871.8318 917.8932 923.3645 930.8398 956.7017 978.6296 984.8674 994.9690 996.9687 1003.8561 1013.3623 1014.8098 1020.9820 1049.0577 1058.7190 1064.3496 1065.2746 1085.3607 1097.5905 1099.1792 1103.3415 1108.6437 1154.6891 1169.1589 1180.0171 1182.9567 1236.3219 1240.9759 1256.3746 1268.6089 1287.9304 1288.3254 1317.6337 1336.9562 1340.6079 1344.2230 1370.5658 1386.3410 1414.3331 1419.4736 1420.3625 1426.7843 1437.6000 1452.7532 1463.6055 1465.1903 1544.9788 1574.8907 1609.0238 2955.7778 2983.3590 2995.7040 3001.2278 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