Gaussian 09 GINC-KIMIK2079 CBGUSER 000114743 EM64L-G09RevD.01 29-Aug-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 277.08389999999986 0 1 AuxInfo=1/0/N:15,16,11,12,14,5,18,6,13,10,4,8,9,19,17,7,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:34ClClNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s6;s4;s7s8;s4;s8;s9;s10;s10;s11;s12s15;s1s13;s14;s2s17s18;s4;s5;s5;s6;s6;s7;s11;s12;s3;s3;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12746.inp" -scrdir="/scratch/" chk=000114743.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000114743 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 14 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 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 17 19 7 28 29 5 8 10 20 6 21 22 7 23 24 9 25 9 11 12 13 14 15 26 16 27 17 30 18 31 16 32 33 19 19 34 1.7289 1.7286 1.4666 1.0194 1.0195 1.5422 1.5266 1.5236 1.1006 1.524 1.0968 1.0978 1.5341 1.097 1.0982 1.5149 1.0976 1.4105 1.4085 1.4071 1.391 1.3909 1.395 1.0874 1.3931 1.0877 1.3947 1.0875 1.3949 1.0864 1.3893 1.086 1.0859 1.3949 1.3948 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 28 5 5 5 8 8 10 4 4 4 6 6 21 5 5 5 7 7 23 3 3 3 6 6 9 4 4 9 7 7 8 4 4 13 8 8 15 9 9 16 10 10 17 10 10 18 11 11 16 12 12 15 1 1 13 14 14 19 2 2 17 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 28 29 29 8 10 20 10 20 20 6 21 22 21 22 22 7 23 24 23 24 24 6 9 25 9 25 25 9 11 11 8 12 12 13 14 14 15 26 26 16 27 27 17 30 30 18 31 31 16 32 32 15 33 33 13 19 19 19 34 34 17 18 18 109.5859 109.6725 106.0656 113.9504 108.9727 106.0994 114.2468 104.5856 108.4499 111.0985 112.0297 109.3893 108.8172 109.607 105.7447 110.9724 109.8753 109.2659 110.5315 109.6957 106.3868 110.3462 110.6925 108.2435 111.2776 107.2703 108.8891 121.6797 119.5573 118.6334 121.9391 118.5872 119.4715 119.7269 119.7049 120.5683 121.1609 120.5894 118.2492 120.9314 120.1627 118.9048 119.7174 120.3627 119.9175 119.7112 121.0941 119.1947 119.9468 119.9695 120.0829 119.8087 120.059 120.1299 117.8373 122.1636 119.9991 120.006 119.0164 120.9776 122.1756 117.8263 119.998 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 28 28 28 29 29 29 8 8 8 10 10 10 20 20 20 5 5 10 10 20 20 5 5 8 8 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 3 3 6 6 25 25 4 4 11 11 4 4 9 9 7 7 8 8 4 4 14 14 4 4 13 13 8 8 26 26 9 9 27 27 10 10 30 30 10 10 31 31 11 11 32 32 1 1 13 13 14 14 34 34 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 19 6 9 25 6 9 25 6 21 22 6 21 22 6 21 22 9 11 9 11 9 11 13 14 13 14 13 14 7 23 24 7 23 24 7 23 24 3 9 25 3 9 25 3 9 25 8 12 8 12 8 12 7 12 7 12 15 26 15 26 16 27 16 27 17 30 17 30 18 31 18 31 16 32 16 32 15 33 15 33 1 19 1 19 19 34 19 34 12 33 12 33 2 18 2 18 2 17 2 17 55.8077 179.4353 -61.2975 171.8571 -64.5153 54.7519 -39.7357 82.2075 -160.8734 -168.6299 -46.6867 70.2324 74.7839 -163.2729 -46.3538 10.5784 -173.6183 136.7518 -47.4449 -104.8333 70.97 64.9133 -115.1189 -63.8161 116.1517 179.9894 -0.0428 61.8502 -175.6045 -59.236 -61.9446 60.6007 176.9693 -177.14 -54.5947 61.7739 71.0043 -52.2836 -171.2893 -51.1598 -174.4477 66.5466 -168.163 68.5491 -50.4566 -100.1822 79.2713 22.9075 -157.6389 140.9406 -39.6058 -2.2147 178.3365 -178.0555 2.4956 -178.2998 1.4611 -2.3686 177.3923 179.3544 -0.2455 -1.1782 179.2219 179.9704 0.5376 0.0029 -179.4299 -179.9708 0.0029 -0.0033 179.9704 0.8608 -179.4711 -178.9055 0.7626 -0.3575 -179.7969 179.2474 -0.1921 -179.9716 0.0001 -0.5363 179.4354 0.0008 179.9871 -179.9735 0.0129 0.5239 179.9629 -179.1438 0.2952 -0.0239 179.9678 -179.9943 -0.0026 179.9942 0.0022 0.0081 -179.9839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 11628 NPrTT= 57733 LenC2= 10245 LenP2D= 33002. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 4.89D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00079 0.00287 0.00364 0.00689 0.01006 0.01289 0.01502 0.01767 0.02064 0.02075 0.02090 0.02135 0.02157 0.02158 0.02159 0.02163 0.02172 0.02179 0.02185 0.02189 0.02204 0.02220 0.02831 0.02926 0.03065 0.04229 0.04858 0.04913 0.05208 0.05627 0.06152 0.06278 0.06725 0.07771 0.07950 0.08126 0.10596 0.13295 0.14918 0.15920 0.15960 0.15999 0.16000 0.16002 0.16006 0.16048 0.16108 0.16252 0.17134 0.19406 0.22001 0.22016 0.22665 0.22731 0.23449 0.24201 0.24661 0.24753 0.24997 0.25075 0.27281 0.27751 0.28456 0.29268 0.30250 0.30449 0.30938 0.32701 0.33648 0.33886 0.33951 0.34019 0.34057 0.34240 0.35083 0.35125 0.35140 0.35173 0.35240 0.35284 0.35348 0.36831 0.39828 0.41165 0.42356 0.42822 0.43880 0.44329 0.44473 0.45730 0.46094 0.46461 0.46806 0.46999 0.47079 0.50927 RFO step: Lambda=-1.14311974D-08. 1 2 3 0.00361339 0.00000540 0.00000000 0.00000485 0.00000379 0.00000379 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 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 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 3.42913 3.42576 2.81385 1.93985 1.93747 2.93994 2.91008 2.89038 2.10071 2.90819 2.08820 2.08975 2.92209 2.09309 2.09486 2.88926 2.11076 2.68807 2.68243 2.67969 2.68018 2.67546 2.66411 2.07230 2.66480 2.07497 2.65751 2.06922 2.66900 2.07128 2.67288 2.07062 2.07037 2.66911 2.66203 2.06738 1.98388 1.98678 1.95871 1.96363 1.91815 1.87258 1.97587 1.85776 1.86943 1.94443 1.91118 1.90253 1.88143 1.94153 1.88147 1.91736 1.92169 1.93327 1.91252 1.90668 1.87171 1.90874 1.89609 1.95206 1.93786 1.89245 1.87691 2.12931 2.08062 2.07166 2.12812 2.06998 2.08497 2.09544 2.11811 2.06868 2.12051 2.07683 2.08583 2.11910 2.07460 2.08941 2.10347 2.09470 2.08498 2.11287 2.09006 2.08025 2.08967 2.09455 2.09896 2.08043 2.10098 2.10176 2.07023 2.11037 2.10258 2.09080 2.10984 2.08254 2.12033 2.07491 2.08795 1.17736 -2.98822 -0.91923 -2.83385 -0.71624 1.35275 -0.74435 1.33527 -2.89349 -2.96327 -0.88365 1.17078 1.29306 -2.91051 -0.85607 0.23296 -2.97013 2.42077 -0.78232 -1.81328 1.26682 1.23826 -1.85558 -0.97380 2.21555 -3.01609 0.17325 1.11749 -3.05784 -0.99052 -0.97976 1.12809 -3.08777 -3.03900 -0.93115 1.13617 1.16798 -0.92415 -2.98247 -0.94539 -3.03752 1.18734 -2.99123 1.19982 -0.85850 -1.67745 1.44771 0.42220 -2.73582 2.48993 -0.66809 -0.07713 3.08104 3.12566 0.00063 -3.08983 0.05868 -0.00769 3.14082 -3.11979 0.03503 0.00579 -3.12258 -3.09655 0.05351 -0.00137 -3.13449 3.09356 -0.04677 -0.00099 -3.14132 0.00834 -3.13812 -3.14020 -0.00349 -0.00520 -3.13965 3.12306 -0.01139 -3.14020 0.00358 -0.00703 3.13675 0.00115 3.14107 3.14149 -0.00178 -0.00183 3.13261 -3.13853 -0.00409 0.00136 3.14043 3.14071 -0.00340 3.14018 0.00104 0.00023 -3.13891 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00004 0.00017 0.00002 0.00006 -0.00012 -0.00012 0.00002 0.00003 -0.00006 -0.00005 -0.00011 -0.00012 -0.00010 -0.00011 0.00007 0.00003 0.00006 0.00003 0.00005 0.00001 0.00006 0.00002 0.00027 0.00021 -0.00002 -0.00008 -0.00028 -0.00031 0.00001 -0.00002 0.00004 -0.00005 0.00007 -0.00002 0.00004 0.00001 0.00008 0.00005 0.00004 0.00003 0.00010 0.00009 0.00000 0.00001 0.00003 0.00003 -0.00009 -0.00006 0.00000 0.00003 -0.00005 -0.00003 -0.00004 -0.00002 0.00003 0.00000 0.00002 0.00000 0.00005 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00013 -0.00006 0.00003 -0.00001 0.00003 0.00001 -0.00005 0.00000 0.00001 0.00010 0.00001 0.00006 -0.00001 0.00000 -0.00002 0.00004 0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00005 -0.00003 0.00000 -0.00002 0.00000 0.00000 -0.00006 0.00002 0.00000 0.00002 0.00010 0.00005 -0.00034 -0.00020 -0.00016 0.00067 0.00003 -0.00002 -0.00036 -0.00002 0.00003 0.00018 0.00007 0.00011 -0.00001 0.00012 -0.00015 -0.00005 0.00011 -0.00003 -0.00009 0.00004 -0.00008 0.00021 0.00001 -0.00008 -0.00019 0.00016 0.00001 0.00021 -0.00016 -0.00005 0.00026 -0.00025 -0.00005 0.00001 0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00000 0.00007 -0.00007 0.00005 -0.00004 -0.00001 -0.00001 -0.00002 0.00003 0.00000 0.00000 0.00001 -0.00003 0.00000 0.00003 -0.00002 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00017 0.00006 -0.00006 0.00001 0.00024 0.00012 -0.00241 -0.00243 -0.00228 -0.00288 -0.00289 -0.00275 -0.00267 -0.00268 -0.00253 0.00226 0.00196 0.00226 0.00196 0.00262 0.00232 0.00296 0.00381 0.00306 0.00391 0.00266 0.00351 0.00078 0.00078 0.00074 0.00090 0.00091 0.00086 0.00061 0.00062 0.00058 0.00132 0.00120 0.00117 0.00121 0.00109 0.00106 0.00121 0.00108 0.00106 -0.00146 -0.00142 -0.00142 -0.00139 -0.00134 -0.00131 -0.00032 -0.00036 -0.00003 -0.00007 0.00028 0.00022 -0.00001 -0.00008 0.00004 0.00005 0.00008 0.00009 0.00086 0.00091 0.00003 0.00008 -0.00088 -0.00098 -0.00005 -0.00015 0.00007 -0.00001 0.00014 0.00006 -0.00002 -0.00001 -0.00003 -0.00001 0.00008 0.00004 0.00003 0.00000 0.00000 -0.00003 0.00010 0.00007 -0.00005 -0.00007 0.00003 0.00001 -0.00011 -0.00013 -0.00007 -0.00009 0.00005 0.00007 0.00008 0.00010 3.42918 3.42580 2.81383 1.93985 1.93746 2.93994 2.90994 2.89032 2.10074 2.90818 2.08824 2.08976 2.92205 2.09309 2.09487 2.88936 2.11077 2.68813 2.68242 2.67969 2.68015 2.67551 2.66412 2.07229 2.66481 2.07497 2.65754 2.06917 2.66897 2.07128 2.67287 2.07062 2.07037 2.66905 2.66204 2.06738 1.98389 1.98688 1.95876 1.96329 1.91795 1.87242 1.97653 1.85778 1.86941 1.94407 1.91117 1.90256 1.88161 1.94160 1.88158 1.91735 1.92181 1.93312 1.91247 1.90680 1.87169 1.90865 1.89613 1.95198 1.93807 1.89246 1.87683 2.12912 2.08078 2.07167 2.12833 2.06982 2.08492 2.09571 2.11786 2.06863 2.12051 2.07684 2.08582 2.11914 2.07460 2.08938 2.10348 2.09477 2.08491 2.11292 2.09002 2.08024 2.08966 2.09453 2.09899 2.08042 2.10097 2.10177 2.07020 2.11037 2.10261 2.09078 2.10984 2.08256 2.12035 2.07490 2.08794 1.17719 -2.98816 -0.91929 -2.83384 -0.71600 1.35287 -0.74677 1.33284 -2.89577 -2.96615 -0.88655 1.16803 1.29040 -2.91318 -0.85861 0.23522 -2.96817 2.42302 -0.78036 -1.81066 1.26914 1.24122 -1.85177 -0.97074 2.21945 -3.01343 0.17676 1.11827 -3.05706 -0.98978 -0.97886 1.12899 -3.08692 -3.03838 -0.93053 1.13675 1.16930 -0.92295 -2.98130 -0.94418 -3.03643 1.18840 -2.99003 1.20090 -0.85745 -1.67891 1.44629 0.42078 -2.73721 2.48859 -0.66940 -0.07745 3.08068 3.12563 0.00057 -3.08955 0.05890 -0.00770 3.14074 -3.11974 0.03508 0.00587 -3.12249 -3.09569 0.05442 -0.00134 -3.13442 3.09269 -0.04774 -0.00104 -3.14147 0.00841 -3.13814 -3.14006 -0.00343 -0.00522 -3.13965 3.12303 -0.01140 -3.14012 0.00362 -0.00700 3.13675 0.00115 3.14104 3.14159 -0.00171 -0.00188 3.13254 -3.13850 -0.00408 0.00125 3.14030 3.14064 -0.00349 3.14023 0.00111 0.00031 -3.13881 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000005 0.017382 0.003613 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -6.793032e-08 Optimization completed on the basis of negligible forces. -- 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 1 2 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 17 19 7 28 29 5 8 10 20 6 21 22 7 23 24 9 25 9 11 12 13 14 15 26 16 27 17 30 18 31 16 32 33 19 19 34 1.8146 1.8128 1.489 1.0265 1.0253 1.5557 1.5399 1.5295 1.1116 1.5389 1.105 1.1059 1.5463 1.1076 1.1086 1.5289 1.117 1.4225 1.4195 1.418 1.4183 1.4158 1.4098 1.0966 1.4101 1.098 1.4063 1.095 1.4124 1.0961 1.4144 1.0957 1.0956 1.4124 1.4087 1.094 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 28 5 5 5 8 8 10 4 4 4 6 6 21 5 5 5 7 7 23 3 3 3 6 6 9 4 4 9 7 7 8 4 4 13 8 8 15 9 9 16 10 10 17 10 10 18 11 11 16 12 12 15 1 1 13 14 14 19 2 2 17 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 28 29 29 8 10 20 10 20 20 6 21 22 21 22 22 7 23 24 23 24 24 6 9 25 9 25 25 9 11 11 8 12 12 13 14 14 15 26 26 16 27 27 17 30 30 18 31 31 16 32 32 15 33 33 13 19 19 19 34 34 17 18 18 113.6678 113.8341 112.2257 112.5077 109.9019 107.291 113.2089 106.4416 107.1106 111.4075 109.5027 109.0068 107.798 111.2416 107.8001 109.8567 110.1048 110.7679 109.5791 109.2449 107.2414 109.3628 108.6377 111.8446 111.0312 108.4295 107.5391 122.0007 119.2107 118.6972 121.9324 118.6011 119.4599 120.0599 121.3585 118.5266 121.496 118.9933 119.5095 121.4156 118.8659 119.7142 120.5202 120.0175 119.4605 121.0588 119.7514 119.1897 119.7294 120.0086 120.2614 119.1996 120.3772 120.4219 118.6155 120.9152 120.4692 119.7942 120.8848 119.321 121.4857 118.8835 119.6307 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 28 28 28 29 29 29 8 8 8 10 10 10 20 20 20 5 5 10 10 20 20 5 5 8 8 20 20 4 4 4 21 21 21 22 22 22 5 5 5 23 23 23 24 24 24 3 3 6 6 25 25 4 4 11 11 4 4 9 9 7 7 8 8 4 4 14 14 4 4 13 13 8 8 26 26 9 9 27 27 10 10 30 30 10 10 31 31 11 11 32 32 1 1 13 13 14 14 34 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 16 16 16 16 19 19 19 19 19 19 19 6 9 25 6 9 25 6 21 22 6 21 22 6 21 22 9 11 9 11 9 11 13 14 13 14 13 14 7 23 24 7 23 24 7 23 24 3 9 25 3 9 25 3 9 25 8 12 8 12 8 12 7 12 7 12 15 26 15 26 16 27 16 27 17 30 17 30 18 31 18 31 16 32 16 32 15 33 15 33 1 19 1 19 19 34 19 34 12 33 12 33 2 18 2 18 2 17 2 67.4575 -171.2122 -52.6678 -162.3677 -41.0375 77.507 -42.6483 76.5051 -165.7846 -169.7828 -50.6295 67.0808 74.0869 -166.7598 -49.0495 13.3475 -170.1759 138.6997 -44.8238 -103.8933 72.5833 70.9468 -106.3171 -55.7946 126.9415 -172.8094 9.9267 64.0277 -175.2015 -56.7526 -56.136 64.6347 -176.9163 -174.1217 -53.351 65.098 66.9203 -52.9501 -170.8832 -54.167 -174.0374 68.0295 -171.3851 68.7446 -49.1885 -96.1108 82.9478 24.1905 -156.7509 142.6627 -38.2788 -4.419 176.5304 179.087 0.0363 -177.0344 3.3622 -0.4407 179.9559 -178.7506 2.0069 0.3317 -178.9107 -177.4193 3.0659 -0.0785 -179.5933 177.2481 -2.6796 -0.0566 -179.9843 0.4781 -179.8012 -179.9205 -0.1997 -0.2981 -179.8886 178.9381 -0.6524 -179.9202 0.2051 -0.4028 179.7225 0.066 179.9702 179.9941 -0.1017 -0.1046 179.4856 -179.8247 -0.2345 0.0778 179.9336 179.9496 -0.1946 179.9191 0.0595 0.0134 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 277.08389999999986 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4.909601 5.003095 5.174334 3.494391 5.300602 4.559959 3.834668 0.000000 5.719221 4.950954 6.457092 2.778857 3.726920 4.938856 5.778157 3.973701 5.264512 2.178532 4.183173 6.400508 3.432761 1.096076 5.552335 6.535416 3.904828 2.169373 3.428649 2.353747 4.314236 3.459420 5.700056 4.860233 6.639276 3.549163 7.373886 7.137865 6.991668 4.345235 0.000000 6.815289 8.044038 6.085090 4.728480 6.013941 6.226164 5.463114 3.456707 3.935119 5.029537 2.175603 3.433311 5.193137 5.754733 1.095725 2.182493 6.024410 6.523161 6.645496 4.964137 6.254764 6.881006 7.291543 6.232472 5.882649 2.497956 4.343390 7.092776 5.758921 5.021982 6.019080 0.000000 7.982620 9.853872 5.244554 5.486466 6.285815 5.939642 4.714148 3.948448 3.457375 6.259038 3.438646 2.179766 6.326443 7.316535 2.184100 1.095594 7.410630 8.280373 8.323576 5.857447 6.438027 7.316223 6.842652 6.007955 4.738800 4.342896 2.508482 6.117543 4.710478 5.768978 7.576033 2.521387 0.000000 4.980199 2.890348 8.074439 4.752522 5.576581 7.013902 7.737764 5.820354 7.167464 3.455934 5.760094 8.222767 3.915994 2.185851 7.034363 8.179675 3.426861 1.094008 2.165783 4.705726 5.763220 5.269727 7.675799 7.160988 8.725743 4.897433 9.239920 8.752719 8.486530 5.010854 2.508567 7.274332 9.163685 0.000000 0.5519976 0.1638314 0.1597143 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= 230 230 230 230 230 MxSgAt= 34 MxSgA2= 34. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 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= 11628 NPrTT= 57733 LenC2= 10212 LenP2D= 32813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.11D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 231 231 231 231 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1592.10925485865 -1592.17063838915 -0.061383530498 -1592.40722223055 -0.236583841393 -1592.41975751233 -0.012535281781 -1592.46937335734 -0.049615845015 -1592.47056875956 -0.001195402214 -1592.47066379277 -0.000095033215 -1592.47072383801 -0.000060045243 -1592.47080250597 -0.000078667955 -1592.47080205361 0.000000452357 -1592.47080286633 -0.000000812717 -1592.47080313188 -0.000000265549 -1592.47080316942 -0.000000037539 -1592.47080317006 -0.000000000648 -1592.47080317016 -0.000000000101 -1592.47080317013 0.000000000033 -1592.47080317 16 1.587510794301e+03 -6.956277378978e+03 2.172668695921e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.57119398e+00 3.98732714e-01 7.98618530e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 17 7 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 1 1 1 1 -0.013393373 0.001787797 -0.037808550 -0.039109145 -0.007291452 -0.010774090 -0.005992374 0.003949562 -0.011854798 -0.001989910 0.004983123 -0.000875532 0.001655949 0.004055228 -0.000473706 -0.000510499 -0.000285630 0.000255037 0.001220948 0.001878325 0.012370920 -0.002892155 0.003371530 -0.000143977 0.002766743 0.004026481 -0.003422505 0.028113100 -0.000853391 0.009949090 -0.005644037 0.000069776 0.002111705 0.002312233 0.004338103 -0.000418898 0.000369487 0.000700339 -0.006420223 -0.006999274 -0.002344242 0.007445924 -0.007614312 -0.009694703 0.004300432 0.012461028 -0.005664820 -0.007632950 0.012183646 0.000769589 0.016226933 -0.001221682 -0.001053563 0.010533990 0.014199213 0.001934384 0.010036134 -0.003120104 -0.000666811 0.007340349 -0.000965158 -0.002793034 -0.006029143 -0.004182987 0.001691449 0.004653558 0.002626406 0.006748580 -0.002445895 0.003884515 -0.002692694 0.005036849 0.012202986 -0.003667030 0.007632178 -0.006829715 0.000929536 0.002042622 0.005970155 0.003837991 -0.001640630 -0.002256254 0.013136246 -0.000373159 -0.000309650 -0.009337889 -0.009809185 0.003105791 0.000633709 -0.003864756 0.003171508 -0.000031289 0.005178348 -0.001614831 -0.006476846 0.000783373 0.004497652 -0.004585249 -0.002677473 -0.006095902 -0.001403104 0.000768026 0.039109145 0.008433911 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1592.48756379000 -1592.48757314261 -0.000009352616 -1592.48757303344 0.000000109173 -1592.48757322003 -0.000000186583 -1592.48757323214 -0.000000012115 -1592.48757323430 -0.000000002161 -1592.48757323444 -0.000000000137 -1592.48757323445 -0.000000000015 -1592.48757323440 0.000000000050 -1592.48757323 9 1.586374254254e+03 -6.914482885473e+03 2.152464337626e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=397907007. IVT= 188538 IEndB= 188538 NGot= 402653184 MDV= 11402086 LenX= 11402086 LenY= 11345949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.707747 -100.706267 -13.977225 -9.977025 -9.976526 -9.936545 -9.929654 -9.928322 -9.922174 -9.920981 -9.919589 -9.917034 -9.913423 -9.907466 -9.906953 -9.906695 -9.903360 -9.895780 -9.891672 -9.186678 -9.185213 -7.012750 -7.011280 -6.998650 -6.998083 -6.997220 -6.996587 -0.831037 -0.815858 -0.782449 -0.776446 -0.767749 -0.733245 -0.696245 -0.681527 -0.671950 -0.671343 -0.634975 -0.577496 -0.565265 -0.553478 -0.548336 -0.527088 -0.491581 -0.468528 -0.457108 -0.446675 -0.434383 -0.426419 -0.420481 -0.414721 -0.396469 -0.394162 -0.389436 -0.384274 -0.368645 -0.366369 -0.352650 -0.349793 -0.342834 -0.332413 -0.326657 -0.315475 -0.312733 -0.297820 -0.295043 -0.293189 -0.280144 -0.277840 -0.272383 -0.260796 -0.234128 -0.225285 -0.222935 -0.213931 -0.181800 -0.056893 -0.051448 -0.044690 -0.039658 -0.036546 0.016576 0.066663 0.077160 0.079185 0.092550 0.102072 0.109343 0.110234 0.119814 0.126952 0.127960 0.132833 0.140525 0.143343 0.148677 0.158165 0.163497 0.171110 0.173952 0.179810 0.188042 0.197998 0.201326 0.209256 0.213501 0.226378 0.235231 0.241537 0.247067 0.249020 0.265811 0.269614 0.283626 0.284812 0.297115 0.303142 0.312066 0.319729 0.325646 0.333702 0.339415 0.340487 0.350470 0.357501 0.359846 0.364358 0.369425 0.372875 0.381742 0.387882 0.389175 0.393435 0.404612 0.409247 0.411352 0.418983 0.429627 0.436575 0.445416 0.453952 0.458365 0.462009 0.466127 0.488388 0.495590 0.505651 0.513627 0.519924 0.522680 0.541179 0.549671 0.557661 0.572420 0.576976 0.592581 0.605390 0.612570 0.617834 0.631649 0.650225 0.654783 0.675315 0.681924 0.705453 0.709153 0.717882 0.721434 0.728806 0.756199 0.769749 0.784274 0.792218 0.822497 0.840657 0.866148 0.893309 0.913722 0.926012 0.939515 0.953641 0.960157 0.961355 0.977365 0.985601 0.993716 1.011376 1.031471 1.034524 1.049778 1.055664 1.083838 1.110911 1.131095 1.154372 1.174248 1.184962 1.205964 1.213609 1.227374 1.269824 1.294304 1.322846 1.377632 1.388061 1.431669 1.445868 1.502873 1.525448 5.855184 5.858120 5.891617 5.898769 5.920539 5.955798 8.750932 8.907591 22.277216 22.370464 22.518801 22.546073 22.568336 22.583237 22.587782 22.632238 22.655099 22.682005 22.686629 22.698697 22.717048 22.735018 22.774328 22.799179 31.482937 217.646819 217.820552 137.016879 137.016860 22.049452 15.955669 15.955758 15.959447 15.954699 15.954657 15.953166 15.954511 15.956469 15.954152 15.953482 15.955414 15.955557 15.954645 15.953999 15.957024 15.956939 21.398230 21.398221 20.478797 20.478784 20.497745 20.498046 20.497679 20.498068 1.912792 1.626481 1.754359 2.712460 1.849193 1.635389 1.691009 1.894165 1.580554 1.891059 1.725791 1.557927 1.524426 1.420345 1.541258 1.549133 1.395670 1.252058 1.243263 1.346098 1.309577 1.201516 1.371537 1.504716 1.455276 1.463087 1.483687 1.258698 1.197631 1.361767 1.247105 1.505062 1.343063 1.470724 1.382186 1.259711 1.266343 1.829567 1.452601 1.477304 2.239162 1.466702 1.566802 2.518469 1.441772 1.257932 1.529636 1.481731 1.625987 1.435464 1.629691 2.045885 1.764232 1.721837 2.932881 1.223319 1.727416 1.462662 1.182193 1.243535 1.186775 1.281176 1.262299 1.227348 1.216615 1.219769 1.128258 1.288149 1.320348 1.394940 1.263210 1.262249 1.422965 1.270099 1.456458 1.500260 1.486352 1.286724 1.231607 1.293395 1.236373 1.120757 1.405654 1.246921 1.311020 1.559386 1.426155 1.467308 1.473949 1.489569 1.667776 1.693147 1.572376 1.793705 1.629554 1.556243 1.773896 1.600419 2.105600 1.727811 1.617519 1.879974 1.767070 2.095361 1.716000 2.200659 2.336326 1.911538 1.953519 2.158280 2.008356 2.053971 1.918388 2.004676 1.964052 1.873758 2.062335 2.200951 2.176498 1.968380 2.116610 2.479270 2.018648 2.196555 2.060836 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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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 0.74384 1.22401 0.97480 1.00990 1.09184 0.92247 1.80254 1.80246 1.78237 0.22715 0.22776 0.22893 0.92280 0.91506 0.66381 0.93447 0.97245 0.57557 0.74384 1.22401 0.97474 1.01006 1.09148 0.92078 1.78261 1.80200 1.80278 0.22890 0.22782 0.22710 0.66702 0.90898 0.92615 0.57564 0.96388 0.93594 1.15934 0.83112 0.83154 0.79549 1.22003 0.94227 0.90394 0.58050 0.17187 0.18591 1.17427 0.81392 0.71721 0.67779 0.85362 0.87619 0.91296 0.04247 0.08291 0.20074 1.17428 0.81418 0.72143 0.64996 0.87228 0.85003 0.94118 0.09248 0.11889 0.20143 1.17429 0.81417 0.72342 0.64138 0.86548 0.90261 0.89222 0.06577 0.20650 0.17814 1.17436 0.81406 0.72484 0.65884 0.91861 0.87004 0.79797 0.19328 0.09704 0.02186 1.17440 0.81377 0.74991 0.47045 0.87678 0.91318 0.78910 -0.02697 -0.08263 0.12097 1.17437 0.81379 0.75149 0.44764 0.88651 0.90522 0.79748 -0.11965 -0.12401 0.14882 1.17442 0.81388 0.75681 0.40171 0.90582 0.76163 0.90823 -0.15253 0.20447 -0.35165 1.17437 0.81399 0.75150 0.55507 0.90845 0.91847 0.79295 0.17431 0.03811 0.24058 1.17438 0.81400 0.75146 0.55273 0.90249 0.92223 0.79232 0.19733 0.03769 0.25794 1.17434 0.81394 0.74995 0.54386 0.90903 0.77683 0.94054 0.05382 0.21664 0.16342 1.17438 0.81404 0.75033 0.56825 0.90706 0.77325 0.93773 0.10540 0.24881 0.21525 1.17441 0.81413 0.75426 0.53660 0.88366 0.93814 0.78472 0.02094 0.14804 0.19390 1.17441 0.81414 0.75327 0.53878 0.89392 0.92370 0.78961 0.09584 0.05993 0.21446 1.17445 0.81389 0.73932 0.70171 0.93602 0.84315 0.76696 -0.04922 0.24192 -0.07999 1.17438 0.81407 0.75301 0.52109 0.93315 0.77487 0.90756 0.08530 0.22895 0.00353 1.17445 0.81394 0.73988 0.69282 0.76763 0.84592 0.93397 -0.05988 0.23981 -0.01793 0.51348 0.25446 0.50987 0.23854 0.51536 0.26862 0.51410 0.27524 0.51302 0.28410 0.51716 0.26513 0.51593 0.23795 0.51655 0.24292 0.50260 0.23068 0.50034 0.21270 0.50863 0.20725 0.51493 0.24096 0.51608 0.25458 0.51615 0.25521 0.51116 0.23294 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 Cl Cl N 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 H H H H -0.022241 -0.013727 -0.622012 -0.352091 -0.436143 -0.463997 -0.270903 0.201052 0.318349 0.577206 -0.367800 -0.402559 -0.342374 -0.494502 -0.248812 -0.258054 -0.088221 -0.195908 -0.130618 0.232060 0.251583 0.216016 0.210660 0.202882 0.217713 0.246125 0.240527 0.266721 0.286963 0.284119 0.244107 0.229338 0.228638 0.255905 0.00000 1.63213583e+00 3.49328707e-01 7.44922710e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.1485 0.8879 1.8934 4.6458 -127.9685 -119.6027 -121.4402 3.8151 -13.3488 -0.2005 -4.9647 3.4011 1.5636 3.8151 -13.3488 -0.2005 251.0018 -4.7396 70.0446 82.0979 14.5758 20.7475 54.8383 8.5770 12.4567 1.5113 -6898.0709 -1340.4196 -1183.0957 -77.1931 -398.3355 -93.6783 -64.4479 -250.2095 -67.9099 -1326.5550 -1300.6282 -462.1341 -23.8202 -100.5797 -6.3302 0 -1592.4875732 3.078E-9 8.805E-6 -3.6911447,2.5286267,1.162518,2.8364409,-9.9245291,-0.1490711 C01 [X(C16H15Cl2N1)] 1.6321358 0.3493287 0.7449227 @ 0.000006909 -0.000001342 0.000010835 0.000021089 0.000000248 -0.000001792 0.000002730 -0.000005024 0.000016481 0.000018562 -0.000037890 -0.000006320 -0.000005577 0.000014586 -0.000005934 0.000005666 -0.000003994 0.000011658 -0.000016926 0.000009304 -0.000009221 -0.000001960 0.000020669 0.000010058 0.000010205 -0.000008814 -0.000000495 -0.000004511 0.000000657 -0.000024357 -0.000004755 0.000008975 0.000000854 0.000000838 0.000011224 0.000006896 0.000010382 -0.000004674 0.000009349 -0.000008597 0.000008547 0.000007818 0.000005745 -0.000002565 -0.000005185 -0.000000864 -0.000004258 0.000002693 -0.000011026 -0.000001176 -0.000018767 0.000007201 -0.000000354 -0.000004346 -0.000025921 -0.000006873 -0.000016206 -0.000000788 -0.000005159 -0.000000439 -0.000001421 -0.000005630 0.000003889 -0.000008828 -0.000001442 0.000004006 -0.000001753 0.000005803 0.000005021 -0.000003405 0.000001642 0.000000548 0.000001494 0.000002791 0.000002788 -0.000000790 -0.000002031 -0.000001086 0.000000396 0.000003438 0.000002772 -0.000001437 0.000006889 0.000000352 0.000007820 0.000006144 0.000001051 -0.000002237 -0.000000671 0.000001607 -0.000002621 -0.000008168 -0.000002499 0.000001797 0.000000717 -0.000000561 0.000004309 0.000003017 0.000001281 -0.000001726 -0.000004583 -0.000002752 277.08389999999986 AuxInfo=1/0/N:15,16,11,12,14,5,18,6,13,10,4,8,9,19,17,7,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:34ClClNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s6;s4;s7s8;s4;s8;s9;s10;s10;s11;s12s15;s1s13;s14;s2s17s18;s4;s5;s5;s6;s6;s7;s11;s12;s3;s3;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000114743 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C16H15Cl2N)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 277.08389999999986 0 1 AuxInfo=1/0/N:15,16,11,12,14,5,18,6,13,10,4,8,9,19,17,7,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:34ClClNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s6;s4;s7s8;s4;s8;s9;s10;s10;s11;s12s15;s1s13;s14;s2s17s18;s4;s5;s5;s6;s6;s7;s11;s12;s3;s3;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6145.inp" -scrdir="/scratch/" chk=000114743-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000114743 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 14 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 1 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 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 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000201 0.000048 0.073661 0.022288 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.002289e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1583.1567343920 236 540 236 76 76 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 34 34 34 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 277.08389999999986 AuxInfo=1/0/N:15,16,11,12,14,5,18,6,13,10,4,8,9,19,17,7,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:34ClClNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s6;s4;s7s8;s4;s8;s9;s10;s10;s11;s12s15;s1s13;s14;s2s17s18;s4;s5;s5;s6;s6;s7;s11;s12;s3;s3;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.291565 0.000000 6.373805 8.615478 0.000000 5.322365 6.183996 3.755393 0.000000 5.715503 6.832326 3.006976 1.555749 0.000000 6.999395 8.340206 2.476898 2.556656 1.538948 0.000000 6.933424 8.747757 1.489023 3.048870 2.525080 1.546306 0.000000 5.635669 6.966677 3.378264 1.539947 2.574107 2.899299 2.581019 0.000000 6.438293 8.170994 2.451519 2.591619 2.914632 2.534875 1.528929 1.422465 0.000000 4.110553 4.655408 4.686246 1.529522 2.525835 3.890593 4.342024 2.562677 3.790648 0.000000 5.673519 6.823872 4.579187 2.553416 3.887008 4.301186 3.866389 1.419483 2.444885 3.013348 0.000000 7.160147 9.080214 3.211111 3.881824 4.330621 3.816743 2.534598 2.453222 1.418032 4.943175 2.801500 0.000000 2.777560 4.128682 4.576698 2.554253 3.185076 4.519815 4.662587 3.108217 4.121703 1.418288 3.439615 5.123885 0.000000 4.623146 4.102431 6.033879 2.568601 3.523103 4.901739 5.578599 3.711683 5.026906 1.415795 3.904141 6.153208 2.435966 0.000000 6.481107 7.891415 5.027498 3.864275 5.038815 5.164223 4.367410 2.468483 2.839433 4.381669 1.409785 2.436231 4.596750 5.281814 0.000000 7.188754 8.968561 4.464652 4.391087 5.222290 4.972275 3.847514 2.852875 2.466561 5.194849 2.442500 1.410149 5.333740 6.273265 1.414428 0.000000 1.814616 2.820635 5.843124 3.850483 4.446668 5.858186 6.048741 4.447167 5.499240 2.452554 4.537724 6.417914 1.406295 2.808790 5.618146 6.480931 0.000000 4.121209 2.781690 7.050389 3.869446 4.702475 6.165158 6.787966 4.897383 6.215395 2.462228 4.908644 7.274792 2.822024 1.412373 6.200040 7.282414 2.438601 0.000000 2.814499 1.812836 6.970421 4.371442 5.080785 6.571380 6.988104 5.196864 6.414104 2.842778 5.176050 7.389908 2.446843 2.440570 6.347950 7.374402 1.412434 1.408684 0.000000 6.205382 6.602693 4.590196 1.111646 2.164296 2.887487 3.616740 2.139216 3.164379 2.139089 2.893075 4.366849 3.437010 2.604885 4.183922 4.789396 4.590626 4.014801 4.826433 0.000000 5.016332 6.541823 2.587181 2.188454 1.105030 2.151525 2.699297 2.956067 3.166609 2.689324 4.211504 4.498476 2.822433 3.845977 5.286343 5.408565 4.018498 4.800378 4.871688 3.073979 0.000000 6.072535 6.748211 3.960226 2.182632 1.105851 2.196458 3.497899 3.503999 3.969042 2.815535 4.714097 5.386403 3.629679 3.415495 5.957606 6.242522 4.691030 4.534090 5.074560 2.410601 1.786371 0.000000 7.522821 8.919632 2.675767 3.517107 2.183350 1.107616 2.183063 3.969719 3.488556 4.700713 5.382855 4.674939 5.223634 5.659340 6.217698 5.925498 6.488008 6.850387 7.210287 3.838866 2.519383 2.499659 0.000000 7.766476 8.812843 3.429584 2.788445 2.192508 1.108553 2.179438 3.108264 2.846493 4.247289 4.378614 4.009332 5.131710 5.057192 5.214829 5.066257 6.466073 6.414625 7.021586 2.686693 3.084041 2.584264 1.784255 0.000000 8.019636 9.840854 2.168529 3.984903 3.480485 2.175022 1.116966 3.389626 2.148145 5.368743 4.541032 2.660130 5.757060 6.547896 4.809360 4.040061 7.149550 7.808317 8.069736 4.361579 3.753722 4.341132 2.557361 2.428569 0.000000 5.385737 6.066727 5.424545 2.730637 4.238958 4.932094 4.750644 2.174054 3.436392 2.711716 1.096614 3.898113 3.235610 3.266831 2.170960 3.434169 4.100342 4.134673 4.493047 2.909247 4.587646 4.884062 6.004268 4.966818 5.495867 0.000000 7.948391 10.044509 3.229294 4.760275 4.941236 4.151354 2.707233 3.442459 2.172516 5.893060 3.899397 1.098027 6.019747 7.140014 3.432419 2.174665 7.322860 8.276762 8.357767 5.240629 5.048528 5.990214 4.823200 4.362335 2.447884 4.995999 0.000000 7.021135 9.275915 1.026524 4.521641 3.495259 2.790495 2.120882 4.322076 3.374284 5.453321 5.574728 4.083826 5.348609 6.748978 6.029198 5.396731 6.559077 7.750402 7.669175 5.291994 3.042046 4.274843 2.563236 3.747651 2.478661 6.403257 3.914134 0.000000 6.309394 8.805078 1.025266 4.275422 3.810611 3.384161 2.121830 3.588966 2.578786 5.085382 4.558746 2.917271 4.783390 6.485574 4.759808 4.061264 5.990087 7.427945 7.217391 5.167018 3.324171 4.827884 3.683796 4.252161 2.628918 5.465210 2.833180 1.703266 0.000000 2.885688 4.986578 3.763189 2.758575 3.144430 4.246000 4.086300 2.908130 3.600464 2.182740 3.376332 4.502298 1.094983 3.433100 4.328077 4.821516 2.165951 3.916926 3.434151 3.811538 2.545524 3.835311 4.909602 5.003096 5.174334 3.494392 5.300602 4.559959 3.834668 0.000000 5.719221 4.950954 6.457091 2.778857 3.726920 4.938856 5.778157 3.973701 5.264512 2.178532 4.183174 6.400508 3.432761 1.096076 5.552334 6.535416 3.904828 2.169372 3.428649 2.353747 4.314235 3.459420 5.700056 4.860233 6.639275 3.549162 7.373886 7.137865 6.991667 4.345235 0.000000 6.815289 8.044038 6.085089 4.728479 6.013940 6.226163 5.463113 3.456707 3.935119 5.029536 2.175603 3.433310 5.193137 5.754733 1.095725 2.182492 6.024410 6.523161 6.645495 4.964137 6.254763 6.881006 7.291542 6.232472 5.882649 2.497955 4.343390 7.092776 5.758921 5.021982 6.019080 0.000000 7.982620 9.853872 5.244553 5.486467 6.285815 5.939642 4.714148 3.948449 3.457375 6.259037 3.438646 2.179766 6.326443 7.316536 2.184101 1.095594 7.410630 8.280373 8.323576 5.857447 6.438027 7.316224 6.842653 6.007955 4.738800 4.342896 2.508481 6.117543 4.710478 5.768978 7.576033 2.521387 0.000000 4.980200 2.890348 8.074439 4.752522 5.576582 7.013902 7.737764 5.820354 7.167465 3.455935 5.760094 8.222767 3.915995 2.185851 7.034363 8.179676 3.426862 1.094009 2.165783 4.705727 5.763220 5.269727 7.675799 7.160988 8.725744 4.897434 9.239921 8.752719 8.486531 5.010855 2.508568 7.274332 9.163686 0.000000 C16H15Cl2N 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 0 277.08389999999986 AuxInfo=1/0/N:15,16,11,12,14,5,18,6,13,10,4,8,9,19,17,7,2,1,3/CRV:1.3,2.3,3.3,4.3,5.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:34ClClNCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;s4;s5;s3s6;s4;s7s8;s4;s8;s9;s10;s10;s11;s12s15;s1s13;s14;s2s17s18;s4;s5;s5;s6;s6;s7;s11;s12;s3;s3;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5519976 0.1638314 0.1597143 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= 11628 NPrTT= 57733 LenC2= 10212 LenP2D= 32813. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 236 RedAO= T EigKep= 5.11D-04 NBF= 236 NBsUse= 236 1.00D-06 EigRej= -1.00D+00 NBFU= 236 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= 231 231 231 231 231 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -1592.16216015657 -1591.67806682689 0.484093329685 -1592.18955570048 -0.511488873598 -1592.46468595793 -0.275130257449 -1592.46588354266 -0.001197584730 -1592.48547746651 -0.019593923846 -1592.48688811377 -0.001410647259 -1592.48726361568 -0.000375501915 -1592.48738615152 -0.000122535838 -1592.48739482620 -0.000008674679 -1592.48739728226 -0.000002456060 -1592.48757252456 -0.000175242297 -1592.48757280521 -0.000000280658 -1592.48757265315 0.000000152061 -1592.48757297515 -0.000000322000 -1592.48757298372 -0.000000008571 -1592.48757298389 -0.000000000168 -1592.48757298395 -0.000000000052 -1592.48757298397 -0.000000000028 -1592.48757298 19 1.586374027365e+03 -6.914482226967e+03 2.152463892225e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=397907395. IVT= 188926 IEndB= 188926 NGot= 402653184 MDV= 11401698 LenX= 11401698 LenY= 11345561 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652604 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=397728613. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 27966 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 1.22D-14 1.00D-09 XBig12= 4.05D+02 1.02D+01. AX will form 102 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 1 Test12= 1.22D-14 1.00D-09 XBig12= 7.13D+01 1.15D+00. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 2 Test12= 1.22D-14 1.00D-09 XBig12= 4.44D-01 1.26D-01. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 102 vectors produced by pass 3 Test12= 1.22D-14 1.00D-09 XBig12= 9.50D-04 3.16D-03. CalDSu: requested number of processors reduced to: 1 ShMem 1 Linda. 77 vectors produced by pass 4 Test12= 1.22D-14 1.00D-09 XBig12= 1.51D-07 3.53D-05. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 7 vectors produced by pass 5 Test12= 1.22D-14 1.00D-09 XBig12= 1.22D-11 3.80D-07. 3 vectors produced by pass 6 Test12= 1.22D-14 1.00D-09 XBig12= 4.30D-15 8.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 495 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 192.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 247.080 -1.811 166.191 12.395 6.927 163.887 415.186 -12.149 293.704 32.057 25.874 324.727 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3910.500S 2017-08-29T15:17:43.000+02:00 -100.70775 -100.70627 -13.97722 -9.97703 -9.97653 -9.93655 -9.92967 -9.92833 -9.92219 -9.92100 -9.91959 -9.91704 -9.91342 -9.90746 -9.90696 -9.90669 -9.90336 -9.89578 -9.89167 -9.18668 -9.18522 -7.01275 -7.01129 -6.99865 -6.99809 -6.99723 -6.99659 -0.83104 -0.81586 -0.78245 -0.77645 -0.76775 -0.73324 -0.69625 -0.68153 -0.67195 -0.67135 -0.63498 -0.57750 -0.56527 -0.55348 -0.54834 -0.52709 -0.49158 -0.46853 -0.45711 -0.44668 -0.43438 -0.42642 -0.42048 -0.41472 -0.39647 -0.39416 -0.38944 -0.38428 -0.36865 -0.36637 -0.35265 -0.34979 -0.34283 -0.33242 -0.32666 -0.31548 -0.31274 -0.29782 -0.29504 -0.29320 -0.28014 -0.27784 -0.27239 -0.26080 -0.23413 -0.22529 -0.22294 -0.21393 -0.18180 -0.05690 -0.05145 -0.04469 -0.03966 -0.03655 0.01657 0.06666 0.07716 0.07918 0.09254 0.10207 0.10934 0.11023 0.11981 0.12695 0.12796 0.13283 0.14051 0.14334 0.14867 0.15816 0.16349 0.17110 0.17395 0.17979 0.18804 0.19799 0.20133 0.20924 0.21349 0.22637 0.23524 0.24152 0.24704 0.24899 0.26576 0.26961 0.28360 0.28479 0.29710 0.30312 0.31205 0.31974 0.32564 0.33369 0.33941 0.34050 0.35046 0.35749 0.35984 0.36429 0.36943 0.37288 0.38168 0.38787 0.38918 0.39343 0.40462 0.40922 0.41139 0.41896 0.42958 0.43658 0.44541 0.45396 0.45838 0.46203 0.46610 0.48841 0.49562 0.50562 0.51364 0.51993 0.52267 0.54118 0.54964 0.55766 0.57244 0.57692 0.59255 0.60540 0.61256 0.61783 0.63165 0.65028 0.65479 0.67532 0.68192 0.70545 0.70914 0.71788 0.72143 0.72883 0.75624 0.76974 0.78427 0.79220 0.82250 0.84068 0.86610 0.89329 0.91372 0.92600 0.93951 0.95364 0.96015 0.96138 0.97739 0.98560 0.99371 1.01139 1.03148 1.03449 1.04976 1.05565 1.08383 1.11092 1.13106 1.15436 1.17422 1.18496 1.20596 1.21356 1.22737 1.26980 1.29429 1.32284 1.37762 1.38803 1.43167 1.44587 1.50286 1.52544 5.85521 5.85810 5.89160 5.89877 5.92054 5.95581 8.75093 8.90759 22.27721 22.37046 22.51879 22.54607 22.56833 22.58324 22.58778 22.63223 22.65510 22.68200 22.68663 22.69869 22.71705 22.73502 22.77432 22.79918 31.48294 217.64681 217.82055 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 Cl Cl N 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 H H H H -0.022289 -0.013747 -0.622032 -0.352371 -0.436061 -0.464059 -0.270735 0.201342 0.318247 0.576976 -0.367965 -0.402530 -0.342412 -0.494280 -0.248795 -0.258061 -0.088070 -0.195881 -0.130602 0.232108 0.251571 0.216005 0.210663 0.202862 0.217705 0.246169 0.240499 0.266719 0.286959 0.284144 0.244068 0.229329 0.228628 0.255895 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 Cl Cl N C C C C C C C C C C C C C C C C -0.022289 -0.013747 -0.068354 -0.120263 0.031515 -0.050534 -0.053030 0.201342 0.318247 0.576976 -0.121795 -0.162031 -0.058268 -0.250212 -0.019466 -0.029432 -0.088070 0.060014 -0.130602 0.00000 1.69405063e+00 -4.56275341e-01 -5.12374862e-01 2.47079535e+02 -1.81121566e+00 1.66190998e+02 1.23949429e+01 6.92654127e+00 1.63886686e+02 -7.6719 -3.4286 -0.0021 -0.0004 0.0008 6.1516 20.2998 28.6688 42.6050 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 20.0844 28.6424 42.6001 93.2094 113.8314 125.2976 174.4184 182.1071 193.0210 220.1075 243.7384 260.2948 305.7508 332.2069 346.5460 373.0536 386.4769 409.2859 433.1526 448.8452 460.1652 475.0615 513.9021 549.3564 586.9964 589.3771 616.1238 651.9800 660.7874 693.5820 711.4486 744.1352 765.0746 786.7986 807.0901 823.0865 858.7297 882.2771 886.5194 907.4848 918.3146 954.3193 956.4052 976.9176 991.2699 1003.0760 1011.5759 1041.7666 1060.4385 1087.1355 1113.5687 1116.8755 1139.2140 1143.8088 1170.9444 1176.2380 1184.7483 1199.4120 1217.2101 1226.8050 1245.0140 1269.7119 1277.7375 1301.8272 1318.0747 1341.4897 1352.3283 1370.6986 1372.3671 1384.3710 1391.6868 1439.1114 1456.0426 1461.9785 1466.8126 1484.9452 1568.1846 1587.2730 1593.3391 1610.6447 1629.7559 2876.8585 2947.1501 2981.3402 3001.5625 3036.0055 3064.6926 3107.5273 3120.6564 3133.8362 3137.6417 3151.5215 3159.0644 3167.7200 3439.0621 3573.1070 7.4940 4.9883 6.8054 4.5283 4.3141 5.1294 5.8357 12.7974 5.5697 4.0870 2.3383 1.4130 4.1363 4.1700 3.3984 3.1482 4.9830 4.9058 4.4507 3.3910 4.8027 4.3029 3.5351 3.1276 2.6013 1.9466 4.4501 4.0101 5.4478 4.3017 3.2948 2.0223 3.7896 1.9013 2.8726 1.4140 2.4918 1.5505 1.8760 2.1251 2.3959 1.3645 1.4227 2.2419 1.3322 5.2245 2.2828 2.2604 1.9549 2.5244 1.8790 1.9849 1.6325 1.3054 1.3647 1.1417 1.9996 1.8627 1.7004 1.4902 1.2971 1.4571 1.9681 1.4854 1.2778 1.4933 1.4661 6.3536 2.5184 2.7538 2.4364 2.2806 2.3780 1.1733 1.1055 2.4723 7.4999 7.0161 6.8059 5.5849 1.1224 1.0824 1.0823 1.0603 1.0615 1.1012 1.1027 1.0878 1.0875 1.0896 1.0928 1.0923 1.1004 1.0956 1.0448 1.0977 0.0018 0.0024 0.0073 0.0232 0.0329 0.0474 0.1046 0.2501 0.1223 0.1167 0.0818 0.0564 0.2278 0.2711 0.2405 0.2581 0.4385 0.4842 0.4920 0.4025 0.5992 0.5722 0.5501 0.5561 0.5281 0.3984 0.9953 1.0043 1.4015 1.2192 0.9826 0.6598 1.3069 0.6935 1.1025 0.5644 1.0826 0.7111 0.8687 1.0311 1.1904 0.7322 0.7667 1.2606 0.7712 3.0971 1.3763 1.4453 1.2952 1.7579 1.3728 1.4588 1.2483 1.0062 1.1025 0.9307 1.6536 1.5788 1.4844 1.3214 1.1846 1.3840 1.8931 1.4832 1.3080 1.5833 1.5797 7.0332 2.7946 3.1095 2.7802 2.7829 2.9703 1.4775 1.4014 3.2119 10.8668 10.4147 10.1802 8.5362 1.7564 5.2783 5.5384 5.5529 5.6346 5.9802 6.1023 6.1891 6.2397 6.3049 6.3386 6.3919 6.4703 6.4773 7.2808 8.2567 0.0748 0.1713 0.0131 0.6290 0.4435 0.0528 1.8159 0.5043 1.2225 1.5539 9.7403 22.3747 7.5536 2.6946 1.5383 0.1049 1.5587 1.6833 2.4668 6.4868 14.5223 18.1054 2.9976 9.4098 62.8623 68.3079 5.4750 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