Gaussian 09 GINC-KIMIK2063 CBGUSER 000260128 EM64L-G09RevD.01 20-Feb-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 407.7020999999997 0 1 AuxInfo=1/0/N:30,29,25,26,20,22,21,23,14,16,15,17,19,11,12,13,24,10,18,27,28,1,6,7,9,8,5,2,3,4/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,24.2,27.1,28.1,29.1/rA:49ClO1O1OO1NN2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;;s6;s10;s10;s6;s11;s12;s11;s12;s8s13;s13;s14;s15;s16;s17;s7s9s19;s20s22;s21s23;s1s7s18;s4s5s9;s4;s29;s10;s6;s14;s15;s16;s17;s19;s20;s21;s22;s23;s25;s26;s9;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11928.inp" -scrdir="/scratch/" chk=000260128.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 000260128 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 35 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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 R45 R46 R47 R48 R49 R50 R51 1 2 3 4 4 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 25 26 29 29 29 30 30 30 27 8 8 28 29 28 10 13 32 24 27 18 24 28 44 11 12 31 14 16 15 17 18 19 20 33 21 34 22 35 23 36 27 24 37 25 38 26 39 25 40 26 41 42 43 30 45 46 47 48 49 1.7127 1.2391 1.2151 1.3868 1.4681 1.1979 1.4925 1.3636 1.0461 1.3884 1.3378 1.4405 1.4056 1.4259 1.0293 1.522 1.5201 1.1304 1.4002 1.4041 1.4024 1.4017 1.4515 1.4238 1.3989 1.09 1.3975 1.089 1.3965 1.089 1.3977 1.0906 1.4283 1.3946 1.0865 1.3974 1.0898 1.3988 1.0893 1.3992 1.0893 1.3984 1.0897 1.0888 1.0893 1.5117 1.1063 1.1046 1.097 1.0979 1.1024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 A83 28 10 10 13 24 2 2 3 24 24 28 6 6 6 11 11 12 10 10 14 10 10 15 6 6 18 11 11 20 12 12 21 11 11 22 12 12 23 8 8 13 13 13 24 14 14 25 15 15 26 16 16 25 17 17 26 7 7 9 20 20 22 21 21 23 1 1 7 4 4 5 4 4 4 30 30 45 29 29 29 47 47 48 4 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 29 13 32 32 27 3 18 18 28 44 44 11 12 31 12 31 31 14 16 16 15 17 17 18 19 19 20 33 33 21 34 34 22 35 35 23 36 36 13 27 27 24 37 37 25 38 38 26 39 39 25 40 40 26 41 41 9 19 19 22 42 42 23 43 43 7 18 18 5 9 9 30 45 46 45 46 46 47 48 49 48 49 49 116.5145 123.9662 116.0331 119.9718 118.1481 121.9284 117.5956 120.4672 125.8394 117.3448 116.6302 112.9929 107.4531 107.6626 111.1068 108.2401 109.286 122.3914 117.8834 119.7212 119.2094 120.8932 119.8953 121.0525 120.6605 118.2813 119.9745 120.6621 119.3631 119.9255 120.4385 119.6353 120.0696 120.2877 119.6383 119.9465 120.2085 119.8441 121.8208 121.6809 116.4899 119.7856 119.6317 120.5797 120.2796 119.6925 120.0279 120.1556 119.8596 119.9843 120.1592 119.8792 119.9614 120.151 119.8099 120.0389 117.8016 122.357 119.8412 119.7939 120.1307 120.0753 119.9254 120.0321 120.0423 114.2747 121.0269 124.6969 124.9912 104.2254 130.7018 110.1616 99.9802 108.2968 113.5388 112.9203 111.0781 111.5147 111.8343 111.3694 107.6982 107.1815 106.9886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D113 D114 D115 D116 29 29 28 28 28 13 13 13 32 32 32 10 10 32 32 27 27 24 24 2 2 3 3 28 28 44 44 24 24 44 44 6 6 12 12 31 31 6 6 11 11 31 31 10 10 16 16 10 10 14 14 10 10 17 17 10 10 15 15 6 6 19 19 6 6 18 18 11 11 33 33 12 12 34 34 11 11 35 35 12 12 36 36 8 8 13 13 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 40 17 17 41 41 4 4 4 45 45 45 46 46 46 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 29 29 29 29 29 29 29 29 29 28 28 29 29 29 10 10 10 10 10 10 13 13 13 13 24 24 27 27 18 18 18 18 24 24 24 24 28 28 28 28 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 27 27 27 27 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 30 30 30 30 30 30 30 30 30 5 9 30 45 46 11 12 31 11 12 31 18 19 18 19 9 19 1 18 13 27 13 27 7 19 7 19 4 5 4 5 14 16 14 16 14 16 15 17 15 17 15 17 20 33 20 33 22 35 22 35 21 34 21 34 23 36 23 36 8 27 8 27 24 37 24 37 25 38 25 38 26 39 26 39 25 40 25 40 26 41 26 41 1 7 1 7 7 9 7 9 22 42 22 42 23 43 23 43 20 42 20 42 21 43 21 43 47 48 49 47 48 49 47 48 49 -3.1847 179.8015 -73.2656 166.96 50.6776 -72.4295 164.6501 47.0394 105.6089 -17.3115 -134.9223 179.8934 -0.9932 1.9281 -178.9585 177.8985 -1.9384 179.0398 -0.5165 6.7598 -174.3259 -172.1844 6.7299 6.6796 -173.4793 -168.1834 11.6577 -167.7781 15.4491 7.1176 -169.6552 -24.5047 156.2251 96.3614 -82.9089 -143.6401 37.0896 -104.5554 74.9231 131.3698 -49.1516 11.9946 -168.5269 -179.7684 0.4296 -0.5111 179.6869 179.5937 0.3562 0.3033 -178.9342 179.7781 0.0913 0.2942 -179.3926 -179.6275 0.7091 -0.1525 -179.8159 -7.6501 173.3821 173.2159 -5.7519 -175.4484 5.169 3.6891 -175.6935 0.3301 -179.7412 -179.8653 0.0635 -0.2468 -179.9924 179.4425 -0.303 0.0879 -179.7763 179.3303 -0.5339 -0.0372 179.8621 179.6275 -0.4732 5.8662 -174.6058 -175.1645 4.3635 0.2606 -179.573 179.6373 -0.1964 0.0618 179.9172 -179.8668 -0.0114 0.0572 -179.7973 179.8024 -0.0521 -0.2707 179.8738 179.5934 -0.2621 0.0853 179.9397 -179.8138 0.0406 -171.6711 -51.0093 68.6453 -60.4897 60.1721 179.8267 67.1072 -172.231 -52.5764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 260 294 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 49 49 49 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= 24753 NPrTT= 126939 LenC2= 19550 LenP2D= 58838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 7.75D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 260 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00318 0.00507 0.00593 0.00692 0.00906 0.01041 0.01262 0.01371 0.01454 0.01474 0.01506 0.01520 0.01710 0.01811 0.01868 0.01927 0.01951 0.02013 0.02058 0.02066 0.02086 0.02090 0.02095 0.02099 0.02105 0.02107 0.02110 0.02113 0.02114 0.02115 0.02116 0.02120 0.02123 0.02153 0.02221 0.03595 0.04458 0.05047 0.05080 0.05583 0.05660 0.05849 0.06078 0.06814 0.06982 0.10002 0.11617 0.13769 0.15009 0.15681 0.15901 0.15987 0.15988 0.15999 0.16000 0.16000 0.16000 0.16001 0.16003 0.16004 0.16010 0.16020 0.16030 0.16121 0.19330 0.19870 0.21039 0.21932 0.21990 0.21999 0.22000 0.22055 0.22586 0.23079 0.23488 0.23538 0.23728 0.23817 0.24269 0.24703 0.24936 0.24977 0.25029 0.25127 0.25195 0.26147 0.26577 0.28003 0.30335 0.30473 0.30990 0.31249 0.32909 0.33049 0.33184 0.33383 0.33477 0.33941 0.34021 0.34797 0.34830 0.34842 0.34856 0.34890 0.34894 0.34908 0.34928 0.34945 0.35008 0.35266 0.35636 0.36599 0.37814 0.40211 0.41127 0.41428 0.41604 0.41681 0.41726 0.41784 0.42910 0.44453 0.44710 0.45213 0.45308 0.45602 0.45771 0.45789 0.45849 0.46030 0.46443 0.46791 0.48115 0.51406 0.53979 0.57480 0.70973 0.81671 1.03671 1.04255 RFO step: Lambda=-1.31869122D-08. 1 2 0.00076270 0.00000027 0.00000015 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A81 A82 A83 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 D113 D114 D115 D116 3.44017 2.49200 2.42834 2.67039 2.82057 2.34898 2.79784 2.58892 1.95298 2.58354 2.50943 2.74865 2.64763 2.65714 1.93262 2.90194 2.90888 2.10295 2.67383 2.67874 2.68094 2.67422 2.75994 2.69451 2.67139 2.07032 2.66722 2.07372 2.66834 2.07437 2.67138 2.06937 2.69990 2.66101 2.06257 2.67149 2.07039 2.67337 2.07005 2.67423 2.07053 2.67037 2.07025 2.07026 2.07033 2.89330 2.08181 2.08697 2.08980 2.08573 2.08394 2.01210 2.17224 2.08857 2.01286 2.06769 2.12376 2.06008 2.09901 2.25678 2.04156 1.98485 1.97957 1.88208 1.87780 1.98323 1.87385 1.86100 2.12813 2.07603 2.07872 2.06939 2.13365 2.07974 2.12654 2.11455 2.04194 2.10166 2.08546 2.09606 2.10501 2.08778 2.09038 2.10503 2.08734 2.09075 2.09935 2.09126 2.09254 2.09749 2.14179 2.04346 2.08969 2.09343 2.09971 2.09861 2.08970 2.09487 2.09372 2.09305 2.09642 2.09489 2.09288 2.09541 2.09970 2.08910 2.09438 2.06939 2.14126 2.07252 2.08747 2.09818 2.09754 2.08885 2.09670 2.09763 1.98842 2.11964 2.17261 2.18516 1.83754 2.26041 1.93740 1.80566 1.89277 1.95879 1.94199 1.92181 1.91358 1.93705 1.93269 1.88878 1.88672 1.90379 -0.04254 3.11172 -1.45193 2.72694 0.68654 -1.23162 2.83944 0.83814 2.06483 -0.14728 -2.14859 -3.12919 0.03210 -0.13643 3.02486 3.05357 -0.09160 3.05737 -0.00883 0.42580 -2.74891 -2.68860 0.41987 0.09974 -3.03842 -3.03886 0.10617 -3.11475 0.04026 0.02393 -3.10424 -0.45939 2.70917 1.69839 -1.41623 -2.53143 0.63714 -1.33562 1.77537 2.73759 -0.43460 0.67679 -2.49541 -3.11384 0.03332 0.00074 -3.13529 3.11321 -0.01610 -0.00219 -3.13149 3.11053 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0.00037 0.00026 0.00007 0.00006 0.00010 0.00009 -0.00047 -0.00043 -0.00053 -0.00049 -0.00047 -0.00043 0.00060 0.00068 0.00065 0.00073 0.00060 0.00068 0.00004 -0.00002 0.00000 -0.00006 -0.00001 -0.00004 0.00003 0.00000 0.00003 0.00010 -0.00005 0.00002 -0.00003 -0.00010 0.00005 -0.00002 -0.00008 -0.00005 -0.00009 -0.00005 0.00009 0.00001 0.00010 0.00002 -0.00003 -0.00001 0.00003 0.00004 -0.00001 0.00006 -0.00008 -0.00001 -0.00003 -0.00002 0.00001 0.00002 0.00000 -0.00005 0.00007 0.00003 0.00007 0.00002 0.00003 -0.00001 -0.00008 0.00003 0.00000 0.00011 0.00003 0.00000 0.00001 -0.00001 0.00006 0.00000 -0.00001 -0.00007 0.00000 0.00003 -0.00001 0.00001 -0.00006 0.00000 -0.00001 0.00005 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 -0.00003 -0.00001 0.00000 -0.00001 0.00002 -0.00002 -0.00003 0.00001 -0.00001 0.00002 0.00003 0.00003 -0.00004 0.00001 -0.00005 0.00000 0.00002 0.00003 -0.00004 0.00002 -0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00008 0.00002 -0.00002 -0.00003 -0.00001 0.00004 0.00000 -0.00002 0.00002 0.00002 -0.00001 -0.00005 0.00005 0.00002 -0.00003 -0.00005 0.00005 0.00000 -0.00007 0.00007 0.00000 0.00005 -0.00001 -0.00004 0.00001 0.00000 -0.00001 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 -0.00006 0.00002 0.00003 0.00001 0.00003 -0.00003 -0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00007 -0.00001 -0.00003 0.00003 0.00000 0.00005 -0.00003 -0.00002 -0.00001 0.00000 0.00000 -0.00006 0.00001 0.00003 -0.00002 0.00002 0.00003 0.00004 0.00002 0.00034 0.00034 0.00036 0.00044 0.00038 0.00044 -0.00020 -0.00026 -0.00020 -0.00057 -0.00065 0.00005 -0.00003 -0.00008 0.00000 0.00002 0.00004 0.00006 -0.00006 0.00011 -0.00001 0.00040 0.00032 0.00044 0.00037 0.00019 0.00017 0.00014 0.00013 -0.00054 -0.00049 -0.00051 -0.00045 -0.00051 -0.00045 0.00105 0.00103 0.00101 0.00099 0.00098 0.00096 0.00007 0.00005 0.00002 0.00000 -0.00006 -0.00008 0.00000 -0.00002 0.00000 0.00004 0.00002 0.00006 -0.00001 -0.00002 -0.00003 -0.00004 -0.00025 -0.00014 -0.00018 -0.00007 0.00018 0.00011 0.00011 0.00004 -0.00002 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00004 -0.00003 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00001 0.00013 0.00012 0.00002 0.00000 -0.00008 0.00000 -0.00001 0.00007 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00003 -0.00003 -0.00004 0.00001 0.00003 0.00002 0.00003 0.00001 0.00003 0.00005 0.00007 0.00001 -0.00005 0.00001 0.00000 -0.00006 0.00000 0.00000 -0.00006 0.00000 3.44014 2.49198 2.42832 2.67039 2.82057 2.34899 2.79781 2.58889 1.95299 2.58353 2.50944 2.74868 2.64766 2.65710 1.93263 2.90189 2.90888 2.10296 2.67385 2.67870 2.68095 2.67419 2.75995 2.69453 2.67136 2.07031 2.66720 2.07372 2.66836 2.07437 2.67138 2.06936 2.69989 2.66099 2.06257 2.67150 2.07038 2.67338 2.07005 2.67420 2.07053 2.67034 2.07024 2.07026 2.07033 2.89328 2.08181 2.08697 2.08980 2.08573 2.08392 2.01208 2.17222 2.08865 2.01289 2.06767 2.12372 2.06008 2.09906 2.25678 2.04153 1.98487 1.97958 1.88207 1.87775 1.98328 1.87387 1.86097 2.12808 2.07608 2.07871 2.06933 2.13372 2.07974 2.12658 2.11454 2.04190 2.10166 2.08546 2.09605 2.10501 2.08775 2.09041 2.10502 2.08735 2.09074 2.09935 2.09124 2.09256 2.09743 2.14182 2.04349 2.08969 2.09345 2.09968 2.09861 2.08972 2.09486 2.09371 2.09306 2.09642 2.09490 2.09287 2.09541 2.09970 2.08910 2.09438 2.06939 2.14128 2.07250 2.08747 2.09818 2.09754 2.08886 2.09669 2.09763 1.98836 2.11971 2.17260 2.18513 1.83756 2.26041 1.93745 1.80563 1.89276 1.95878 1.94199 1.92181 1.91352 1.93706 1.93272 1.88876 1.88674 1.90381 -0.04250 3.11174 -1.45159 2.72728 0.68691 -1.23119 2.83982 0.83857 2.06463 -0.14755 -2.14879 -3.12977 0.03145 -0.13639 3.02483 3.05349 -0.09160 3.05739 -0.00879 0.42586 -2.74897 -2.68849 0.41986 0.10014 -3.03809 -3.03842 0.10654 -3.11456 0.04043 0.02408 -3.10412 -0.45994 2.70869 1.69788 -1.41668 -2.53194 0.63669 -1.33457 1.77640 2.73860 -0.43362 0.67777 -2.49445 -3.11377 0.03337 0.00075 -3.13529 3.11315 -0.01618 -0.00219 -3.13151 3.11053 -0.02562 -0.00141 -3.13756 -3.10937 0.04034 0.00142 -3.13205 -0.13820 3.03480 2.98455 -0.12564 -3.12277 0.04749 0.03752 -3.07540 0.00071 -3.13876 3.13671 -0.00275 0.00049 -3.14088 3.13663 -0.00474 0.00216 -3.14050 3.13146 -0.01119 -0.00052 3.14090 3.13295 -0.00882 0.23084 -2.99156 -2.94302 0.11776 0.07523 -3.06987 -3.09514 0.04295 -0.00074 -3.13970 3.13871 -0.00024 0.00043 3.14098 -3.14138 -0.00084 -0.00068 3.13828 -3.14121 -0.00225 -0.00041 -3.14096 3.14135 0.00081 -3.06279 -0.97718 1.13999 -1.05170 1.03391 -3.13210 1.11069 -3.08689 -0.96972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000006 0.003032 0.000763 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.554855e-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 R45 R46 R47 R48 R49 R50 R51 1 2 3 4 4 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 23 25 26 29 29 29 30 30 30 27 8 8 28 29 28 10 13 32 24 27 18 24 28 44 11 12 31 14 16 15 17 18 19 20 33 21 34 22 35 23 36 27 24 37 25 38 26 39 25 40 26 41 42 43 30 45 46 47 48 49 1.8205 1.3187 1.285 1.4131 1.4926 1.243 1.4806 1.37 1.0335 1.3671 1.3279 1.4545 1.4011 1.4061 1.0227 1.5356 1.5393 1.1128 1.4149 1.4175 1.4187 1.4151 1.4605 1.4259 1.4136 1.0956 1.4114 1.0974 1.412 1.0977 1.4136 1.0951 1.4287 1.4081 1.0915 1.4137 1.0956 1.4147 1.0954 1.4151 1.0957 1.4131 1.0955 1.0955 1.0956 1.5311 1.1016 1.1044 1.1059 1.1037 1.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 A83 28 10 10 13 24 2 2 3 24 24 28 6 6 6 11 11 12 10 10 14 10 10 15 6 6 18 11 11 20 12 12 21 11 11 22 12 12 23 8 8 13 13 13 24 14 14 25 15 15 26 16 16 25 17 17 26 7 7 9 20 20 22 21 21 23 1 1 7 4 4 5 4 4 4 30 30 45 29 29 29 47 47 48 4 6 6 6 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 29 13 32 32 27 3 18 18 28 44 44 11 12 31 12 31 31 14 16 16 15 17 17 18 19 19 20 33 33 21 34 34 22 35 35 23 36 36 13 27 27 24 37 37 25 38 38 26 39 39 25 40 40 26 41 41 9 19 19 22 42 42 23 43 43 7 18 18 5 9 9 30 45 46 45 46 46 47 48 49 48 49 49 115.285 124.4603 119.6664 115.3286 118.4697 121.6822 118.0342 120.2647 129.3038 116.9726 113.7235 113.4207 107.8352 107.5901 113.6309 107.3639 106.6272 121.9328 118.9478 119.1016 118.5675 122.2493 119.1604 121.8415 121.155 116.9944 120.416 119.4881 120.0952 120.6082 119.621 119.7701 120.6091 119.5958 119.7914 120.2838 119.8206 119.894 120.1772 122.7156 117.0816 119.7302 119.9444 120.3048 120.2416 119.7311 120.0271 119.9611 119.9231 120.1158 120.0286 119.9133 120.0581 120.3042 119.6966 119.9992 118.5676 122.6852 118.7469 119.6029 120.2169 120.18 119.6823 120.1322 120.1855 113.9281 121.4465 124.4815 125.2005 105.2831 129.5117 111.0048 103.4565 108.4479 112.2302 111.2677 110.1115 109.6402 110.9845 110.7352 108.219 108.101 109.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D112 D113 D114 D115 29 29 28 28 28 13 13 13 32 32 32 10 10 32 32 27 27 24 24 2 2 3 3 28 28 44 44 24 24 44 44 6 6 12 12 31 31 6 6 11 11 31 31 10 10 16 16 10 10 14 14 10 10 17 17 10 10 15 15 6 6 19 19 6 6 18 18 11 11 33 33 12 12 34 34 11 11 35 35 12 12 36 36 8 8 13 13 13 13 37 37 14 14 38 38 15 15 39 39 16 16 40 40 17 17 41 41 4 4 4 45 45 45 46 46 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 29 29 29 29 29 29 29 29 28 28 29 29 29 10 10 10 10 10 10 13 13 13 13 24 24 27 27 18 18 18 18 24 24 24 24 28 28 28 28 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 27 27 27 27 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 30 30 30 30 30 30 30 30 5 9 30 45 46 11 12 31 11 12 31 18 19 18 19 9 19 1 18 13 27 13 27 7 19 7 19 4 5 4 5 14 16 14 16 14 16 15 17 15 17 15 17 20 33 20 33 22 35 22 35 21 34 21 34 23 36 23 36 8 27 8 27 24 37 24 37 25 38 25 38 26 39 26 39 25 40 25 40 26 41 26 41 1 7 1 7 7 9 7 9 22 42 22 42 23 43 23 43 20 42 20 42 21 43 21 43 47 48 49 47 48 49 47 48 -2.4372 178.2885 -83.1895 156.2419 39.3361 -70.5669 162.6881 48.0216 118.3063 -8.4387 -123.1052 -179.2894 1.839 -7.8169 173.3115 174.9567 -5.2485 175.1743 -0.5057 24.3966 -157.501 -154.0456 24.0568 5.7144 -174.0885 -174.114 6.083 -178.4618 2.3069 1.3712 -177.8601 -26.3213 155.2242 97.3105 -81.1439 -145.0402 36.5054 -76.5252 101.7213 156.8525 -24.9009 38.7773 -142.9762 -178.41 1.9092 0.0421 -179.6387 178.3735 -0.9223 -0.1253 -179.4211 178.22 -1.4707 -0.0818 -179.7725 -178.1534 2.3125 0.0831 -179.451 -7.9038 173.8894 171.0124 -7.1944 -178.9319 2.7147 2.144 -176.2094 0.0414 -179.8365 179.7203 -0.1576 0.0277 -179.9602 179.718 -0.2699 0.1248 -179.936 179.4192 -0.6415 -0.0307 179.9617 179.503 -0.5046 13.2187 -171.4105 -168.6238 6.747 4.3147 -175.8909 -177.3379 2.4565 -0.0427 -179.8911 179.8349 -0.0135 0.0256 179.9665 -179.9865 -0.0456 -0.0398 179.8086 -179.979 -0.1306 -0.0242 -179.965 179.9834 0.0426 -175.4857 -55.9856 65.3158 -60.2582 59.2419 -179.4566 63.6378 -176.8621 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 407.7020999999997 AuxInfo=1/0/N:30,29,25,26,20,22,21,23,14,16,15,17,19,11,12,13,24,10,18,27,28,1,6,7,9,8,5,2,3,4/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,24.2,27.1,28.1,29.1/rA:49ClO1O1OO1NN2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;;s6;s10;s10;s6;s11;s12;s11;s12;s8s13;s13;s14;s15;s16;s17;s7s9s19;s20s22;s21s23;s1s7s18;s4s5s9;s4;s29;s10;s6;s14;s15;s16;s17;s19;s20;s21;s22;s23;s25;s26;s9;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.311050 0.000000 2.656020 2.145827 0.000000 6.538050 8.536342 8.293066 0.000000 4.728778 7.593571 6.903654 2.294240 0.000000 5.180717 2.553720 4.131943 7.031024 6.688537 0.000000 2.570402 4.742982 4.146095 4.192171 2.875098 4.206974 0.000000 3.080183 1.239109 1.215146 7.756804 6.612436 2.919325 3.752130 0.000000 4.953962 6.354159 6.310019 2.219948 2.386640 4.844279 2.392434 5.646471 0.000000 6.546469 3.925200 5.619959 7.205480 7.296743 1.492504 5.185029 4.408036 5.169906 0.000000 7.156930 4.765215 6.318645 7.081064 7.526533 2.513663 5.596567 5.166703 5.243001 1.521954 0.000000 7.552212 4.220293 6.217017 8.679724 8.708090 2.428794 6.504391 5.034200 6.642640 1.520063 2.508611 0.000000 4.048969 2.786531 3.625108 5.938213 5.398659 1.363564 2.845693 2.527263 3.724789 2.522090 3.225069 3.726908 0.000000 6.945202 4.582142 5.962349 7.349938 7.712215 2.912122 5.624727 4.934081 5.545860 2.561231 1.400157 3.424818 3.435042 0.000000 8.216474 5.047866 6.999293 9.174617 9.178986 3.381608 7.158323 5.841700 7.201808 2.521521 3.658990 1.402439 4.549656 4.751442 0.000000 8.286227 6.137178 7.662852 7.129654 7.960290 3.765029 6.447842 6.505898 5.583102 2.507327 1.404107 3.247745 4.364995 2.425146 4.072920 0.000000 8.101196 4.290645 6.392704 9.701467 9.706040 3.131326 7.321505 5.296568 7.645212 2.542317 3.000119 1.401717 4.479694 3.440432 2.427189 3.818450 0.000000 2.737690 2.294392 2.307996 6.340337 5.303713 2.451146 2.450535 1.440535 4.211005 3.851877 4.544992 4.845936 1.451525 4.473083 5.631262 5.758611 5.409318 0.000000 4.475960 4.203073 4.767254 4.613821 4.413705 2.422104 2.438305 3.800711 2.423134 2.923604 3.291040 4.370519 1.423799 3.670352 5.082487 4.067267 5.305273 2.468303 0.000000 7.906487 5.844932 7.060283 7.643098 8.295523 4.293185 6.484391 6.125528 6.128421 3.837733 2.423730 4.625518 4.664086 1.398885 5.909845 2.795220 4.501042 5.634515 4.660112 0.000000 9.302934 5.808627 7.844156 10.567301 10.533890 4.565367 8.450489 6.752752 8.593043 3.809823 4.808263 2.423905 5.800157 5.783338 1.397495 5.155264 2.798262 6.758771 6.445329 6.871112 0.000000 9.105677 7.126065 8.541844 7.436210 8.529373 4.910094 7.210579 7.447136 6.165436 3.801271 2.426269 4.493971 5.384974 2.798023 5.378221 1.396522 4.792587 6.699165 4.979910 2.419455 6.349551 0.000000 9.200007 5.163860 7.307408 11.026997 10.994744 4.382938 8.588061 6.286507 8.967053 3.823833 4.330206 2.423738 5.744841 4.768593 2.798457 4.958808 1.397729 6.574192 6.621792 5.709021 2.421525 5.864905 0.000000 3.877049 4.967614 4.943766 3.578511 3.051178 3.684893 1.388403 4.243559 1.405582 4.316419 4.598851 5.747230 2.438250 4.818153 6.389441 5.265984 6.673822 2.806297 1.394648 5.632308 7.749580 6.021517 7.984781 0.000000 8.936112 7.004787 8.279930 7.685665 8.687015 5.125008 7.227365 7.286129 6.418850 4.324191 2.803043 5.065488 5.510830 2.425069 6.175853 2.423143 5.084389 6.647849 5.234357 1.397413 7.119841 1.399241 6.200963 6.185433 0.000000 9.753384 5.860528 7.984429 11.419535 11.371105 4.974375 9.093305 6.950717 9.387989 4.319782 5.081310 2.799838 6.309551 5.792389 2.423568 5.531452 2.423341 7.173035 7.111210 6.787728 1.398810 6.563308 1.398378 8.458292 7.132733 0.000000 1.712676 3.603172 2.814929 5.519082 4.138985 3.709500 1.337826 2.505243 3.608993 4.968076 5.539329 6.108155 2.448743 5.453512 6.812991 6.611825 6.772033 1.428277 2.766219 6.456057 8.001871 7.459504 7.965957 2.338792 7.391938 8.518728 0.000000 5.193109 7.418014 7.033754 1.386779 1.197940 6.163120 2.892268 6.561258 1.425892 6.576287 6.659983 8.034152 4.956634 6.895904 8.540718 6.963038 9.044021 5.163853 3.766843 7.395857 9.924049 7.461928 10.359263 2.521075 7.666564 10.756238 4.229793 0.000000 7.359747 9.817883 9.374554 1.468083 2.750004 8.447026 5.260993 8.955895 3.604427 8.665896 8.542225 10.135247 7.305324 8.770963 10.597000 8.560930 11.163769 7.568808 6.024973 9.000269 11.985000 8.800504 12.487983 4.891246 9.015389 12.864546 6.592204 2.428206 0.000000 7.278847 10.067358 9.389353 2.443416 3.114940 8.957363 5.476722 9.118570 4.257321 9.322522 9.095408 10.827827 7.744005 9.097452 11.435983 9.232132 11.735390 7.815970 6.576715 9.225095 12.831549 9.362093 13.098574 5.360452 9.356671 13.604353 6.734206 3.056511 1.511681 0.000000 6.668161 4.618463 6.124044 6.631127 6.817332 2.128169 5.033695 4.926922 4.687496 1.130382 2.161266 2.173333 2.743138 3.389654 2.593607 2.642038 3.453841 4.136081 2.714960 4.533352 3.986541 4.006325 4.591941 4.021517 4.781506 4.804644 5.038479 6.064871 8.073982 8.882155 0.000000 5.299573 1.801268 3.737768 7.978698 7.468928 1.046118 4.820221 2.563829 5.772957 2.166205 3.168278 2.485950 2.092584 3.351645 3.439587 4.480829 2.821320 2.656650 3.371132 4.733808 4.386373 5.587511 3.920235 4.527538 5.693948 4.584967 4.061700 7.040513 9.371636 9.817838 2.956144 0.000000 6.249776 3.701886 5.028446 7.606025 7.659015 2.590051 5.295098 4.066657 5.679602 2.793046 2.169112 3.571414 3.068937 1.089970 4.946223 3.418532 3.434279 3.826209 3.657771 2.154113 5.928063 3.887916 4.743586 4.739131 3.407369 5.846614 4.896616 6.980326 9.003384 9.228328 3.748675 2.785974 0.000000 8.067831 5.407941 7.176277 8.600733 8.620700 3.559710 6.838588 6.021621 6.714467 2.723709 3.951261 2.168029 4.492431 5.180333 1.089039 4.219746 3.417242 5.611414 4.807812 6.339527 2.155021 5.582037 3.887446 6.016849 6.511191 3.407533 6.636996 7.993814 9.984182 10.922333 2.327119 3.833890 5.434801 0.000000 8.689468 6.584457 8.158462 7.232633 8.106603 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4.418997 0.000000 2.895718 2.273824 0.000000 6.731131 8.652434 8.387770 0.000000 4.819041 7.727035 7.004990 2.359461 0.000000 5.297070 2.610300 4.156376 7.025771 6.780456 0.000000 2.653009 4.807383 4.207897 4.291143 2.928997 4.225290 0.000000 3.197461 1.318711 1.285020 7.816468 6.683771 2.920686 3.761108 0.000000 5.019926 6.417229 6.306044 2.240866 2.397138 4.852112 2.379919 5.628934 0.000000 6.652251 3.958416 5.622526 7.170954 7.390074 1.480551 5.201903 4.397390 5.193605 0.000000 7.300451 4.930576 6.276160 6.941599 7.485574 2.521434 5.584592 5.184597 5.171140 1.535638 0.000000 7.654401 4.210547 6.248627 8.662473 8.842223 2.440811 6.536584 5.036418 6.691561 1.539313 2.573464 0.000000 4.162320 2.856511 3.659308 5.953834 5.475253 1.369997 2.856306 2.526731 3.722255 2.522766 3.227557 3.744504 0.000000 7.130194 4.856000 5.864923 7.186005 7.585423 2.935052 5.604905 4.971580 5.416581 2.580451 1.414930 3.503965 3.449729 0.000000 7.879696 4.461698 6.625810 9.193570 9.247891 3.139378 6.951467 5.395095 7.232128 2.543765 3.844837 1.418691 4.310825 4.861295 0.000000 8.429565 6.294045 7.640824 6.951507 7.914314 3.787071 6.442751 6.534705 5.522300 2.544557 1.417526 3.323758 4.379757 2.441800 4.445024 0.000000 8.606630 4.830568 6.847097 9.679506 9.934635 3.413955 7.589472 5.751242 7.740321 2.587822 2.970720 1.415134 4.755402 3.548052 2.443717 3.620124 0.000000 2.840626 2.378576 2.377168 6.384854 5.359013 2.474097 2.439851 1.454520 4.186619 3.863747 4.567899 4.874541 1.460497 4.511735 5.294820 5.789245 5.796881 0.000000 4.572864 4.275006 4.786216 4.604370 4.466374 2.435417 2.435408 3.796086 2.417345 2.945688 3.269618 4.409782 1.425873 3.637377 5.008158 4.060678 5.470344 2.461028 0.000000 8.122895 6.164307 6.945997 7.433851 8.099772 4.332575 6.471428 6.183350 5.973137 3.875739 2.454733 4.719726 4.697464 1.413641 6.109001 2.820116 4.536345 5.690451 4.638878 0.000000 8.989977 5.256323 7.513198 10.596147 10.629554 4.401138 8.277949 6.359009 8.641261 3.852649 5.006327 2.458438 5.620984 5.932512 1.411432 5.517587 2.826954 6.479818 6.403741 7.109290 0.000000 9.286385 7.351924 8.500939 7.209432 8.410707 4.950678 7.211371 7.499682 6.071248 3.852337 2.457951 4.586975 5.418958 2.824743 5.782113 1.412027 4.592428 6.750207 4.979504 2.444924 6.765386 0.000000 9.634202 5.572131 7.709006 11.021621 11.233393 4.600388 8.821359 6.663684 9.071806 3.880802 4.370022 2.453278 5.968826 4.913433 2.819329 4.876737 1.413631 6.896355 6.771761 5.812983 2.445003 5.780947 0.000000 3.947947 5.037339 4.960590 3.618836 3.087246 3.709741 1.367149 4.235875 1.401065 4.353124 4.578551 5.802453 2.451004 4.766909 6.316889 5.259171 6.866905 2.788626 1.408144 5.579341 7.705457 6.007412 8.163208 0.000000 9.151090 7.300120 8.199697 7.447736 8.500346 5.173763 7.226743 7.352102 6.283458 4.376977 2.841987 5.167916 5.554115 2.451517 6.502591 2.448752 4.987090 6.711151 5.229540 1.413691 7.476499 1.415139 6.202903 6.152974 0.000000 9.811475 5.764950 8.016299 11.439668 11.551350 5.006385 9.129905 6.937791 9.474100 4.378674 5.220538 2.840296 6.338089 5.956532 2.447012 5.700060 2.451761 7.197827 7.173608 6.986174 1.414687 6.767339 1.413096 8.533534 7.350141 0.000000 1.820460 3.672569 2.915841 5.603247 4.190499 3.734529 1.327932 2.530452 3.587225 4.984490 5.553619 6.138527 2.464595 5.478259 6.506295 6.631493 7.127866 1.428724 2.762754 6.496103 7.738277 7.496334 8.268351 2.315892 7.439502 8.542340 0.000000 5.324612 7.522602 7.107310 1.413110 1.243025 6.188011 2.949853 6.603419 1.406099 6.592143 6.559264 8.079891 4.981717 6.738502 8.562112 6.848767 9.144041 5.191125 3.767639 7.187590 9.965273 7.293172 10.470666 2.536901 7.456333 10.843186 4.276294 0.000000 7.566746 9.963298 9.503966 1.492582 2.787665 8.471308 5.374415 9.046853 3.630847 8.659352 8.421540 10.148088 7.347705 8.617179 10.646439 8.396264 11.171821 7.639062 6.038513 8.786939 12.045211 8.572405 12.513359 4.942206 8.767146 12.916361 6.698565 2.454880 0.000000 7.857132 10.437725 9.734946 2.492035 3.326809 9.080335 5.845944 9.430278 4.345323 9.349192 8.948480 10.877828 7.925157 8.910594 11.515695 8.984106 11.790454 8.097203 6.690283 8.913458 12.926349 8.989495 13.173070 5.554127 8.954428 13.699579 7.110754 3.199721 1.531067 0.000000 6.751338 4.580105 6.160854 6.642342 6.988620 2.103866 5.071407 4.904864 4.780894 1.112831 2.148626 2.142010 2.741723 3.391865 2.655189 2.659123 3.381452 4.139185 2.766510 4.558752 4.035660 4.043165 4.545984 4.101671 4.822314 4.810196 5.055785 6.144901 8.116323 8.956267 0.000000 5.319932 1.789967 3.721503 7.937966 7.492595 1.033475 4.760833 2.505694 5.726869 2.185121 3.280986 2.533639 2.038724 3.524623 3.043246 4.589368 3.337157 2.604915 3.335750 4.925980 4.095108 5.737152 4.316967 4.486986 5.879125 4.635772 4.005332 7.012689 9.357496 9.938958 2.897173 0.000000 6.430925 4.006451 4.897407 7.465370 7.525828 2.595317 5.260693 4.094579 5.537492 2.788699 2.174484 3.630945 3.065925 1.095564 4.912704 3.434327 3.688997 3.853077 3.606739 2.179869 5.950488 3.920299 4.987257 4.667948 3.443969 5.983914 4.910181 6.827611 8.874894 9.113615 3.729718 2.960868 0.000000 7.375518 4.454200 6.489956 8.629630 8.602688 3.122375 6.413849 5.236761 6.704199 2.726523 4.173650 2.180791 4.030383 5.267380 1.097367 4.745624 3.438116 4.971752 4.615363 6.558485 2.175876 6.146209 3.916688 5.814011 6.935354 3.440200 6.040050 7.968063 10.042625 11.000957 2.462148 3.146163 5.305529 0.000000 8.800595 6.676248 8.166345 7.075605 8.120201 4.116213 6.765705 6.985257 5.734884 2.730879 2.179753 3.310553 4.734166 3.436635 4.148062 1.097710 3.801883 6.190628 4.347317 3.917792 5.184674 2.176925 4.911314 5.541134 3.442127 5.511348 7.004599 7.035118 8.506130 9.256561 2.460748 4.912441 4.341055 4.341384 0.000000 8.712267 5.104561 6.899375 9.531998 9.877601 3.607415 7.600634 5.884472 7.652691 2.803598 2.616153 2.177847 4.847608 2.855566 3.437872 3.267256 1.095063 5.894752 5.476176 3.644742 3.921987 3.975716 2.177284 6.840815 4.140255 3.442098 7.190276 9.050812 11.015066 11.512124 3.724070 3.648080 3.082961 4.345090 3.730445 0.000000 5.660814 4.975849 5.750022 4.570296 4.965445 2.689495 3.413659 4.694928 2.648626 2.601930 2.676070 4.108167 2.185884 3.322613 4.789603 3.164385 5.139581 3.461241 1.091466 4.212629 6.194111 4.090557 6.468878 2.173764 4.542651 6.919713 3.853270 4.047769 6.058073 6.780301 2.233250 3.707489 3.619198 4.460600 3.370644 5.111022 0.000000 8.258171 6.449224 6.965229 7.886498 8.424512 4.973716 6.799841 6.380670 6.475159 4.754342 3.444184 5.559175 5.236647 2.175984 6.957022 3.915705 5.268788 6.013364 5.264435 1.095602 7.912704 3.439313 6.477695 6.058668 2.179216 7.708315 6.761555 7.598439 9.167937 9.120999 5.510810 5.454373 2.506344 7.431240 5.013385 4.310818 5.000358 0.000000 9.362756 5.793350 8.025607 11.121276 11.078109 5.159983 8.774015 6.895460 9.198429 4.719152 5.968823 3.448813 6.271267 6.944571 2.175918 6.436854 3.922371 7.034594 7.038880 8.150220 1.095425 7.720447 3.439316 8.266748 8.496681 2.180918 8.223866 10.468746 12.535259 13.496468 4.736122 4.819209 6.937478 2.502742 5.997158 5.017405 6.873451 8.966030 0.000000 10.209604 8.374755 9.551526 7.509150 8.951873 5.911343 8.016427 8.529154 6.637316 4.720485 3.448359 5.357408 6.356917 3.920413 6.440693 2.176558 5.353398 7.721081 5.792590 3.439364 7.356263 1.095678 6.425152 6.748887 2.180915 7.351786 8.403751 7.777315 8.801698 9.255034 4.742049 6.717933 5.015966 6.775572 2.503845 4.801704 4.818102 4.347221 8.261330 0.000000 10.440778 6.296872 8.349989 11.834747 12.092177 5.461113 9.670687 7.390043 9.909124 4.760890 5.003095 3.442918 6.819739 5.346941 3.914852 5.440766 2.175543 7.707450 7.627697 6.054769 3.438879 6.136824 1.095529 9.015090 6.421485 2.178319 9.095785 11.312871 13.326758 13.915307 5.497786 5.152723 5.423171 5.012211 5.573982 2.502155 7.310618 6.610089 4.346547 6.741667 0.000000 9.988271 8.292788 9.070056 7.909587 9.098894 6.240585 8.039010 8.296335 6.977447 5.472463 3.937522 6.226553 6.559500 3.444767 7.563508 3.442264 5.948208 7.658776 6.170068 2.181196 8.491872 2.182106 7.090607 6.976112 1.095537 8.287104 8.311691 8.045424 9.134113 9.192291 5.895102 6.931745 4.349733 8.015243 4.347597 5.043295 5.489371 2.513298 9.519355 2.514688 7.198322 0.000000 10.729397 6.597906 8.848998 12.518674 12.612117 6.061992 10.165915 7.825097 10.555849 5.474160 6.286500 3.935867 7.387406 6.981086 3.440475 6.713317 3.444662 8.181984 8.253785 7.958761 2.181216 7.723275 2.180353 9.604200 8.298304 1.095572 9.534321 11.919013 13.992100 14.790021 5.882807 5.623012 6.988575 4.345582 6.494039 4.346740 8.009744 8.643858 2.514290 8.253943 2.511702 9.192877 0.000000 5.937817 6.805891 6.945849 2.231410 3.224064 4.902383 3.285341 6.161314 1.022699 4.949271 4.741650 6.449331 3.980835 5.096948 7.058762 4.857385 7.448127 4.738580 2.565086 5.531593 8.465106 5.313675 8.793297 2.075739 5.636088 9.246210 4.382524 2.044535 3.723720 4.491919 4.470765 5.866014 5.417494 6.591616 5.026633 7.318132 2.354376 6.129257 9.063848 5.778300 9.604376 6.295873 10.331517 0.000000 8.530146 10.678114 10.385429 2.051024 3.786185 8.999582 6.236436 9.841655 4.271244 9.023172 8.736112 10.477724 7.969179 9.036123 10.954643 8.535486 11.496015 8.407848 6.598474 9.142392 12.334892 8.649620 12.819474 5.644608 8.955562 13.207811 7.562833 3.289481 1.101645 2.198645 8.400985 9.930643 9.407997 10.348656 8.552666 11.347900 6.454045 9.591273 12.809458 8.743267 13.630223 9.272495 14.272588 4.135229 0.000000 7.264623 10.000054 9.453598 2.119122 2.479526 8.698515 5.296362 9.045729 3.900483 9.001841 8.937902 10.461168 7.511025 9.179821 10.842236 9.010151 11.564986 7.659062 6.277380 9.484385 12.228151 9.322082 12.874760 5.077256 9.555945 13.181936 6.599291 2.576927 1.104377 2.188712 8.420268 9.527327 9.351546 10.154899 9.069330 11.490320 6.426905 9.878287 12.642173 9.601902 13.737236 9.999944 14.244220 4.203844 1.808298 0.000000 8.693133 11.477613 10.702365 3.444221 4.135132 10.165223 6.817323 10.444072 5.393803 10.435457 10.041382 11.960073 8.995149 10.008967 12.570193 10.040500 12.885524 9.121989 7.764514 9.980603 13.979546 10.014694 14.265196 6.599640 9.984735 14.775360 8.076587 4.175786 2.169173 1.105873 10.014310 11.017049 10.214278 12.026879 10.284770 12.611436 7.856312 10.167445 14.525527 10.229204 15.012345 10.174905 15.863813 5.545869 2.539922 2.549010 0.000000 8.309830 10.523640 9.914579 2.730421 4.007087 9.017022 6.168732 9.569565 4.484253 9.174283 8.601434 10.702959 7.951714 8.497762 11.447780 8.544472 11.517889 8.249079 6.695271 8.342170 12.852112 8.392501 12.915864 5.709336 8.289737 13.534489 7.401297 3.605214 2.184654 1.103723 8.836875 9.910507 8.781532 11.021433 8.876978 11.155389 6.665303 8.515387 13.489518 8.605182 13.598562 8.424261 14.627604 4.434646 2.552877 3.107032 1.790081 0.000000 7.048692 9.880846 8.984751 2.799892 2.838210 8.758445 5.261127 8.797033 4.169542 9.190903 8.846794 10.723065 7.535723 8.698007 11.372061 9.053323 11.626071 7.530813 6.419318 8.764155 12.781090 9.119659 13.008945 5.190884 8.977407 13.543877 6.459664 3.002644 2.180788 1.102772 8.886976 9.549354 8.772129 10.868144 9.404577 11.342474 6.675045 8.890131 13.359153 9.506886 13.745804 9.260963 14.634088 4.530644 3.110388 2.512847 1.787976 1.797226 0.000000 0.1754386 0.0859463 0.0661160 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= 324 324 325 325 326 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 24753 NPrTT= 126939 LenC2= 19474 LenP2D= 58494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 7.95D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 324 325 325 325 325 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1789.10248006635 -1788.53686607228 0.565613994063 -1786.71881077558 1.818055296702 -1789.49213282791 -2.773322052331 -1789.63969018287 -0.147557354953 -1789.63945502862 0.000235154251 -1789.71178631007 -0.072331281449 -1789.72396659413 -0.012180284064 -1789.72523736635 -0.001270772224 -1789.72547294361 -0.000235577255 -1789.72548369217 -0.000010748560 -1789.72548868123 -0.000004989060 -1789.72545931334 0.000029367893 -1789.72546787500 -0.000008561668 -1789.72546207338 0.000005801624 -1789.72547018521 -0.000008111826 -1789.72547112381 -0.000000938608 -1789.72547122760 -0.000000103788 -1789.72547123192 -0.000000004320 -1789.72547123195 -0.000000000026 -1789.72547123205 -0.000000000103 -1789.72547123 21 1.783670042128e+03 -1.009633030790e+04 3.572401578616e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381948 IEndB= 381948 NGot= 402653184 MDV= 402407939 LenX= 402407939 LenY= 402287782 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. 9.48788288e-01 3.32661902e+00 8.29950727e-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 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 17 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031828540 -0.037966121 -0.008401366 0.095530754 0.012878038 0.006945324 -0.035931469 -0.079528336 -0.045474791 0.009649657 0.013970964 -0.000950843 -0.035122642 -0.059854972 0.003898372 0.020967409 0.008995667 0.000767823 0.003674770 0.015068169 0.005406968 -0.033026841 0.050191432 0.027999210 0.000674160 -0.009717790 -0.004772476 -0.012594431 -0.008315528 0.004671661 -0.003962645 -0.003805639 0.008111952 -0.010038135 0.003413519 0.004930049 0.005816007 -0.006030787 -0.002509882 -0.000220536 -0.006302552 -0.004273284 -0.002131166 0.000359944 0.003853577 0.000291432 0.001382446 0.003294657 -0.001319504 -0.000294587 -0.007964550 -0.016806162 0.014032248 0.008132441 0.005818419 0.000149928 0.000392139 -0.000462046 -0.002280848 -0.010100452 0.003449012 -0.001185770 0.010508239 0.001216888 0.010204212 0.004336818 0.005746395 -0.001912176 -0.008554392 -0.011593058 -0.012896756 -0.002471179 -0.000585857 0.008777199 -0.006886614 0.010362461 -0.002171789 0.003141130 0.014739371 0.034004694 0.008295827 0.047867384 0.051067121 -0.001158931 0.001981968 0.009200565 0.007052706 -0.006565572 -0.006825174 -0.009194789 0.008101171 -0.003375378 -0.008726708 -0.016496964 0.004015461 0.003246442 -0.001339132 -0.004123904 0.000330415 -0.004228543 0.000827440 0.002833770 0.000340786 -0.000143919 0.005663060 -0.000570045 0.001319186 -0.003007869 0.000771151 0.002933625 0.001482524 -0.000445456 -0.000499960 -0.003954175 0.001393547 -0.000436205 0.004043780 0.000101476 0.004272621 0.001476072 0.002714564 -0.000486197 -0.002829823 -0.000469118 0.003608261 -0.002853969 0.004105371 -0.000739644 0.001018344 -0.005734275 -0.005431081 -0.000621030 -0.007993672 -0.003147359 0.000520435 -0.003167590 0.000731884 -0.000291395 -0.005154091 0.002231741 0.001914095 0.002305119 0.004765061 -0.001240325 0.000168216 -0.000928955 0.001971013 0.095530754 0.016866890 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1789.75788723224 -1789.75793211375 -0.000044881512 -1789.75793216184 -0.000000048089 -1789.75793223178 -0.000000069933 -1789.75793229981 -0.000000068032 -1789.75793230345 -0.000000003645 -1789.75793230392 -0.000000000468 -1789.75793230415 -0.000000000226 -1789.75793230399 0.000000000157 -1789.75793230 9 1.782195296674e+03 -1.002765555795e+04 3.538870924296e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 381948 IEndB= 381948 NGot= 402653184 MDV= 402407939 LenX= 402407939 LenY= 402287782 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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V V V V V V V V V V V V -100.705033 -18.811159 -18.797585 -18.794646 -18.764252 -14.211063 -14.068137 -14.045307 -14.022377 -10.064361 -10.022182 -10.020216 -10.003752 -9.986730 -9.977381 -9.963581 -9.936552 -9.936117 -9.935223 -9.925723 -9.925240 -9.924338 -9.923975 -9.922440 -9.922301 -9.921099 -9.920619 -9.920083 -9.919582 -9.897430 -9.183913 -7.010221 -6.996432 -6.994622 -1.104383 -1.021852 -0.947212 -0.942356 -0.931157 -0.897051 -0.877328 -0.804437 -0.790809 -0.786806 -0.772114 -0.733379 -0.724789 -0.704883 -0.693363 -0.692292 -0.687760 -0.666014 -0.642414 -0.613936 -0.590246 -0.583381 -0.568310 -0.564542 -0.556219 -0.550922 -0.537795 -0.525549 -0.499625 -0.494323 -0.487544 -0.482480 -0.474375 -0.463905 -0.456136 -0.443564 -0.438658 -0.434053 -0.431896 -0.424085 -0.420086 -0.415752 -0.412759 -0.406598 -0.402967 -0.396009 -0.392679 -0.389333 -0.388189 -0.382359 -0.378468 -0.370587 -0.353937 -0.342890 -0.340843 -0.335229 -0.332817 -0.326567 -0.324034 -0.317682 -0.317065 -0.308880 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0.419021 0.425479 0.427178 0.442349 0.447878 0.460335 0.468038 0.470080 0.472383 0.479803 0.491676 0.500572 0.507180 0.512068 0.520860 0.529214 0.533996 0.541468 0.549512 0.554444 0.561955 0.565159 0.573421 0.580994 0.594059 0.596729 0.603515 0.609812 0.612932 0.619924 0.625111 0.633050 0.635238 0.645043 0.650127 0.666134 0.667738 0.679604 0.691740 0.703067 0.707796 0.714566 0.727772 0.728671 0.735745 0.749977 0.753607 0.768491 0.774605 0.790131 0.797430 0.802846 0.816950 0.830018 0.847371 0.859752 0.874474 0.884027 0.893736 0.899537 0.902776 0.903593 0.924420 0.926732 0.930432 0.946470 0.954591 0.956230 0.972770 0.990966 0.996479 1.008042 1.012632 1.025397 1.034184 1.044979 1.070159 1.073229 1.077326 1.086572 1.098754 1.112246 1.122497 1.129949 1.134302 1.155286 1.169746 1.182617 1.190153 1.205531 1.231634 1.258346 1.275529 1.285406 1.326131 1.343278 1.348760 1.366249 1.395163 1.424837 1.472504 1.508085 1.515921 1.571079 1.599353 1.660050 1.706168 1.720850 5.882478 5.912299 5.926722 8.834758 22.263259 22.308114 22.368171 22.374851 22.481124 22.506436 22.526787 22.537893 22.543604 22.555434 22.559525 22.607685 22.625345 22.641645 22.649743 22.667091 22.676840 22.682094 22.723723 22.762595 22.769129 31.344038 31.459951 31.534279 31.550861 41.456997 41.502600 41.523801 41.545858 217.739011 137.016777 29.116379 29.116614 29.117049 29.116869 22.047301 22.043957 22.044101 22.043949 15.959129 15.956363 15.956281 15.956396 15.953737 15.957466 15.959871 15.952360 15.954377 15.954279 15.955493 15.954832 15.955578 15.956220 15.954425 15.954392 15.955664 15.956004 15.955618 15.954575 15.956823 21.398261 20.478451 20.497072 20.498992 2.473983 2.408517 2.754476 2.735346 1.972635 1.907970 2.038227 1.545884 1.502674 2.288823 2.031000 2.030620 1.767985 1.616904 1.604017 1.622239 1.633557 1.943231 1.666920 1.961651 1.734929 1.703816 1.414166 1.481872 1.525359 1.604886 1.560732 1.573396 1.664399 1.923563 1.812433 1.152142 1.348522 1.598595 1.581740 1.887268 1.494976 1.450761 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3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 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 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 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|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S 0.74386 1.22397 0.97523 1.00940 1.10127 0.90433 1.79942 1.78562 1.80178 0.22727 0.22859 0.22752 0.88462 0.70557 0.90917 0.86283 0.60965 0.94520 1.13273 0.85890 0.98239 0.94415 0.88356 1.24992 1.16298 0.20129 0.43706 0.41291 1.13278 0.85878 0.99433 0.93382 1.29621 1.01882 0.96538 0.39803 0.28572 0.28991 1.13239 0.85933 0.94781 0.89673 1.06080 1.08137 1.27474 0.28780 0.29496 0.48411 1.13255 0.85912 0.98142 0.84612 1.19185 1.13325 1.05027 0.32428 0.29387 0.38140 1.15913 0.83104 0.81660 0.77591 0.96724 1.00297 1.14152 0.10751 0.19703 0.43784 1.15961 0.83040 0.87948 0.72648 1.14880 0.91563 0.90705 0.22609 -0.14704 0.25935 1.15964 0.83052 0.88859 0.65883 0.95941 0.98134 0.97276 0.11626 0.18833 0.22317 1.15909 0.83115 0.82275 0.74156 0.96468 0.99914 1.17263 0.12095 0.16636 0.46158 1.17432 0.81390 0.72226 0.72730 0.89009 0.80197 0.91899 0.08283 0.06258 0.15128 1.17439 0.81389 0.75199 0.42169 0.77696 0.90303 0.90584 0.23282 -0.17950 -0.25531 1.17438 0.81385 0.74920 0.43745 0.88102 0.80919 0.89491 -0.18550 0.15971 -0.12025 1.17440 0.81402 0.77065 0.28368 0.87387 0.91187 0.78305 -0.05412 -0.12979 0.15125 1.17437 0.81401 0.74995 0.56502 0.76038 0.94708 0.90978 0.23144 0.18104 0.04942 1.17439 0.81400 0.75183 0.55624 0.93194 0.79030 0.88952 0.12535 0.21276 0.15251 1.17437 0.81404 0.74962 0.56069 0.76719 0.91565 0.93451 0.23862 0.04534 0.21986 1.17439 0.81399 0.75320 0.56290 0.91466 0.79281 0.90529 0.00375 0.22016 0.22766 1.17418 0.81399 0.74202 0.39723 0.86215 0.84050 0.91476 -0.18974 -0.04019 0.19190 1.17418 0.81408 0.73702 0.55413 0.89110 0.92591 0.86081 0.03112 0.18313 0.27889 1.17442 0.81412 0.75520 0.53594 0.75111 0.91338 0.93831 0.24217 -0.04395 0.15791 1.17442 0.81413 0.75560 0.52708 0.91124 0.78815 0.90439 -0.02025 0.22196 0.15231 1.17442 0.81414 0.75508 0.53316 0.75311 0.93826 0.91199 0.23829 0.13966 -0.02709 1.17442 0.81412 0.75559 0.52790 0.92701 0.78350 0.89320 0.08163 0.20117 0.07176 1.17437 0.81405 0.77500 0.26230 0.91261 0.84632 0.79822 0.09841 -0.04309 0.17094 1.17442 0.81416 0.75544 0.54301 0.75445 0.92848 0.91809 0.24061 0.06880 0.04290 1.17443 0.81415 0.75658 0.53925 0.93755 0.78064 0.88138 0.12733 0.19661 0.02442 1.17441 0.81402 0.74543 0.69712 0.89315 0.82977 0.80776 0.24090 0.00835 0.22849 1.17451 0.81432 0.80068 0.14029 0.85452 0.82710 0.78499 0.10532 0.07266 0.15293 1.17445 0.81420 0.75177 0.60194 0.66191 0.97779 0.93093 0.05020 0.17309 0.11639 1.17423 0.81441 0.72787 0.67402 0.91032 0.93970 0.86917 0.19027 0.23434 0.12706 0.51196 0.26001 0.46538 0.15930 0.51422 0.22498 0.51575 0.24422 0.51549 0.24380 0.51431 0.23037 0.51282 0.22637 0.51523 0.25089 0.51545 0.25262 0.51556 0.25399 0.51544 0.25393 0.51517 0.25109 0.51529 0.25076 0.48748 0.16644 0.51609 0.26014 0.51033 0.25114 0.50675 0.27428 0.50868 0.26686 0.50763 0.23642 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 44 45 46 47 48 49 Cl O O O O N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.054711 -0.265874 -0.173780 -0.320028 -0.194131 -0.436784 0.094154 0.021159 -0.439884 -0.345530 0.454186 0.386053 0.421115 -0.382478 -0.398848 -0.419888 -0.368812 0.293194 -0.450359 -0.238608 -0.229016 -0.231024 -0.230289 0.190879 -0.240356 -0.232338 -0.439396 0.272684 -0.252677 -0.661390 0.228029 0.375325 0.260800 0.240025 0.240711 0.255316 0.260806 0.233872 0.231928 0.230451 0.230629 0.233746 0.233956 0.346071 0.223774 0.238536 0.218973 0.224457 0.255947 0.00000 9.11797982e-01 3.63862332e+00 8.13946690e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3176 9.2485 2.0688 9.7563 -166.8837 -194.0375 -171.2982 -17.5106 1.8982 -8.8705 10.5228 -16.6310 6.1083 -17.5106 1.8982 -8.8705 82.1309 178.5361 -44.1446 -4.5654 126.9215 21.9335 42.4020 29.5766 12.5676 -34.2387 -11990.2744 -5891.4969 -1540.3536 -964.5419 -59.2687 34.6882 -102.5165 -42.4565 -2.6664 -3277.4543 -2470.6219 -1233.9164 51.6863 -47.2148 -68.9199 0 -1789.7579323 7.629E-9 7.579E-6 7.8234093,-12.3647502,4.5413409,-13.018683,1.4112537,-6.5950084 C01 [X(C21H19Cl1N4O4)] 0.911798 3.6386233 0.8139467 @ -0.000013593 0.000008820 0.000007464 -0.000034303 -0.000000352 -0.000009896 0.000015682 0.000001016 -0.000000666 -0.000007582 -0.000001189 0.000000046 -0.000006854 -0.000003998 -0.000001614 -0.000008628 0.000003866 0.000021778 -0.000010686 -0.000001037 -0.000003173 0.000030282 0.000006988 0.000004355 -0.000024137 0.000008745 0.000001749 -0.000006120 -0.000000239 -0.000024135 0.000002153 0.000007105 0.000012312 0.000004604 0.000006943 -0.000004453 0.000021688 0.000003911 -0.000008207 -0.000003376 0.000005048 -0.000005785 0.000007548 -0.000003648 0.000006345 0.000001036 -0.000010949 -0.000000894 0.000002664 -0.000000816 0.000002929 -0.000011473 -0.000006200 0.000001109 -0.000003109 0.000000973 0.000002101 0.000001863 -0.000008907 0.000003310 -0.000003473 0.000000890 0.000000251 -0.000001393 -0.000000222 -0.000010301 0.000002038 -0.000001409 0.000004887 0.000014949 -0.000009428 0.000005256 -0.000000112 0.000003867 0.000008680 -0.000004364 0.000003128 -0.000006938 0.000015171 -0.000008002 -0.000008773 0.000023555 0.000003582 0.000007691 -0.000001906 -0.000001972 -0.000006724 0.000006061 -0.000007420 -0.000001342 -0.000002503 -0.000001180 0.000004765 0.000002477 -0.000006770 0.000000302 0.000000873 0.000002773 -0.000001482 -0.000002193 0.000000559 -0.000004006 -0.000001263 0.000001346 -0.000002208 -0.000003667 -0.000000066 0.000002406 -0.000003743 -0.000000820 0.000001593 0.000000152 0.000001939 0.000001464 0.000000649 0.000000817 -0.000001282 -0.000000723 -0.000001532 0.000000452 -0.000001225 -0.000001350 0.000001280 0.000000650 -0.000001297 0.000000670 -0.000000875 0.000001730 0.000001339 0.000004876 0.000001039 -0.000005515 0.000001014 0.000002160 0.000000124 0.000001125 -0.000001440 -0.000000576 0.000000015 0.000001708 0.000001631 -0.000002993 -0.000001130 0.000000631 -0.000000836 0.000002419 0.000001049 407.7020999999997 AuxInfo=1/0/N:30,29,25,26,20,22,21,23,14,16,15,17,19,11,12,13,24,10,18,27,28,1,6,7,9,8,5,2,3,4/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,24.2,27.1,28.1,29.1/rA:49ClO1O1OO1NN2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;;s6;s10;s10;s6;s11;s12;s11;s12;s8s13;s13;s14;s15;s16;s17;s7s9s19;s20s22;s21s23;s1s7s18;s4s5s9;s4;s29;s10;s6;s14;s15;s16;s17;s19;s20;s21;s22;s23;s25;s26;s9;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000260128 EM64L-G09RevD.01 20-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H19ClN4O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 407.7020999999997 0 1 AuxInfo=1/0/N:30,29,25,26,20,22,21,23,14,16,15,17,19,11,12,13,24,10,18,27,28,1,6,7,9,8,5,2,3,4/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,24.2,27.1,28.1,29.1/rA:49ClO1O1OO1NN2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;;s6;s10;s10;s6;s11;s12;s11;s12;s8s13;s13;s14;s15;s16;s17;s7s9s19;s20s22;s21s23;s1s7s18;s4s5s9;s4;s29;s10;s6;s14;s15;s16;s17;s19;s20;s21;s22;s23;s25;s26;s9;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13318.inp" -scrdir="/scratch/" chk=000260128-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 000260128 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 35 16 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000045 0.000014 0.088107 0.024729 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.931454e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2916.8313939502 346 808 346 111 111 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 49 49 49 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 0 0 0 0 0 0 407.7020999999997 AuxInfo=1/0/N:30,29,25,26,20,22,21,23,14,16,15,17,19,11,12,13,24,10,18,27,28,1,6,7,9,8,5,2,3,4/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,24.2,27.1,28.1,29.1/rA:49ClO1O1OO1NN2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;;s6;s10;s10;s6;s11;s12;s11;s12;s8s13;s13;s14;s15;s16;s17;s7s9s19;s20s22;s21s23;s1s7s18;s4s5s9;s4;s29;s10;s6;s14;s15;s16;s17;s19;s20;s21;s22;s23;s25;s26;s9;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.418998 0.000000 2.895719 2.273824 0.000000 6.731131 8.652434 8.387770 0.000000 4.819041 7.727034 7.004990 2.359461 0.000000 5.297070 2.610299 4.156375 7.025772 6.780456 0.000000 2.653009 4.807382 4.207897 4.291144 2.928997 4.225290 0.000000 3.197462 1.318710 1.285020 7.816468 6.683771 2.920685 3.761108 0.000000 5.019926 6.417228 6.306044 2.240867 2.397138 4.852111 2.379919 5.628934 0.000000 6.652252 3.958416 5.622526 7.170955 7.390075 1.480551 5.201903 4.397390 5.193605 0.000000 7.300452 4.930576 6.276161 6.941599 7.485574 2.521435 5.584592 5.184597 5.171140 1.535639 0.000000 7.654402 4.210547 6.248628 8.662473 8.842223 2.440812 6.536585 5.036418 6.691561 1.539313 2.573465 0.000000 4.162320 2.856511 3.659308 5.953834 5.475252 1.369998 2.856305 2.526731 3.722254 2.522766 3.227558 3.744505 0.000000 7.130194 4.855999 5.864923 7.186006 7.585423 2.935052 5.604905 4.971579 5.416581 2.580451 1.414930 3.503965 3.449729 0.000000 7.879697 4.461698 6.625811 9.193571 9.247891 3.139379 6.951467 5.395095 7.232128 2.543765 3.844837 1.418691 4.310826 4.861295 0.000000 8.429566 6.294045 7.640825 6.951507 7.914314 3.787072 6.442751 6.534705 5.522299 2.544558 1.417526 3.323759 4.379757 2.441801 4.445025 0.000000 8.606631 4.830568 6.847096 9.679506 9.934635 3.413956 7.589472 5.751241 7.740321 2.587822 2.970721 1.415134 4.755402 3.548052 2.443717 3.620125 0.000000 2.840626 2.378576 2.377169 6.384854 5.359012 2.474097 2.439850 1.454521 4.186618 3.863747 4.567899 4.874541 1.460496 4.511734 5.294821 5.789245 5.796881 0.000000 4.572865 4.275005 4.786216 4.604371 4.466374 2.435416 2.435408 3.796087 2.417344 2.945688 3.269618 4.409782 1.425873 3.637376 5.008158 4.060678 5.470344 2.461027 0.000000 8.122895 6.164307 6.945997 7.433851 8.099771 4.332575 6.471428 6.183350 5.973136 3.875739 2.454732 4.719726 4.697464 1.413641 6.109001 2.820116 4.536345 5.690450 4.638877 0.000000 8.989977 5.256324 7.513198 10.596147 10.629554 4.401138 8.277949 6.359009 8.641260 3.852649 5.006327 2.458437 5.620985 5.932512 1.411432 5.517587 2.826953 6.479818 6.403741 7.109290 0.000000 9.286384 7.351923 8.500938 7.209432 8.410706 4.950678 7.211370 7.499682 6.071248 3.852337 2.457950 4.586975 5.418958 2.824743 5.782112 1.412027 4.592428 6.750206 4.979503 2.444923 6.765385 0.000000 9.634203 5.572130 7.709006 11.021621 11.233392 4.600388 8.821358 6.663684 9.071805 3.880802 4.370022 2.453277 5.968826 4.913432 2.819329 4.876737 1.413631 6.896355 6.771760 5.812983 2.445003 5.780947 0.000000 3.947947 5.037339 4.960590 3.618836 3.087245 3.709741 1.367149 4.235875 1.401065 4.353125 4.578552 5.802454 2.451004 4.766910 6.316889 5.259171 6.866905 2.788626 1.408145 5.579341 7.705457 6.007412 8.163208 0.000000 9.151090 7.300120 8.199697 7.447736 8.500345 5.173763 7.226743 7.352102 6.283457 4.376977 2.841986 5.167916 5.554115 2.451518 6.502591 2.448751 4.987090 6.711150 5.229539 1.413691 7.476499 1.415139 6.202903 6.152975 0.000000 9.811476 5.764951 8.016299 11.439669 11.551350 5.006386 9.129905 6.937791 9.474099 4.378673 5.220539 2.840296 6.338090 5.956532 2.447012 5.700061 2.451761 7.197827 7.173608 6.986174 1.414687 6.767339 1.413096 8.533534 7.350141 0.000000 1.820460 3.672569 2.915841 5.603247 4.190499 3.734529 1.327931 2.530453 3.587225 4.984491 5.553620 6.138528 2.464595 5.478259 6.506295 6.631493 7.127866 1.428724 2.762755 6.496103 7.738278 7.496334 8.268352 2.315892 7.439502 8.542341 0.000000 5.324613 7.522602 7.107311 1.413109 1.243025 6.188011 2.949854 6.603419 1.406100 6.592144 6.559264 8.079892 4.981717 6.738502 8.562113 6.848766 9.144041 5.191125 3.767639 7.187590 9.965273 7.293172 10.470666 2.536901 7.456333 10.843187 4.276294 0.000000 7.566746 9.963297 9.503967 1.492582 2.787666 8.471308 5.374415 9.046854 3.630848 8.659352 8.421540 10.148088 7.347705 8.617179 10.646439 8.396263 11.171821 7.639062 6.038513 8.786938 12.045211 8.572405 12.513359 4.942206 8.767145 12.916362 6.698565 2.454880 0.000000 7.857133 10.437725 9.734946 2.492035 3.326810 9.080335 5.845945 9.430279 4.345324 9.349193 8.948480 10.877828 7.925157 8.910594 11.515696 8.984106 11.790455 8.097203 6.690283 8.913457 12.926349 8.989495 13.173070 5.554127 8.954428 13.699580 7.110754 3.199721 1.531067 0.000000 6.751339 4.580105 6.160854 6.642342 6.988620 2.103867 5.071407 4.904864 4.780894 1.112832 2.148626 2.142011 2.741724 3.391865 2.655190 2.659123 3.381452 4.139185 2.766509 4.558752 4.035661 4.043165 4.545984 4.101671 4.822313 4.810197 5.055786 6.144901 8.116323 8.956267 0.000000 5.319933 1.789967 3.721503 7.937966 7.492595 1.033475 4.760833 2.505694 5.726868 2.185121 3.280986 2.533639 2.038725 3.524623 3.043246 4.589368 3.337157 2.604915 3.335750 4.925979 4.095108 5.737151 4.316967 4.486986 5.879124 4.635773 4.005332 7.012689 9.357496 9.938958 2.897174 0.000000 6.430926 4.006451 4.897407 7.465371 7.525828 2.595317 5.260693 4.094579 5.537492 2.788699 2.174484 3.630945 3.065926 1.095563 4.912704 3.434328 3.688997 3.853077 3.606739 2.179869 5.950488 3.920298 4.987257 4.667948 3.443969 5.983914 4.910182 6.827612 8.874894 9.113615 3.729718 2.960868 0.000000 7.375518 4.454200 6.489955 8.629630 8.602688 3.122375 6.413848 5.236761 6.704199 2.726522 4.173650 2.180791 4.030384 5.267380 1.097367 4.745624 3.438116 4.971752 4.615363 6.558484 2.175876 6.146209 3.916688 5.814011 6.935354 3.440201 6.040050 7.968063 10.042625 11.000957 2.462148 3.146164 5.305529 0.000000 8.800595 6.676247 8.166345 7.075606 8.120201 4.116214 6.765705 6.985257 5.734884 2.730879 2.179753 3.310554 4.734166 3.436635 4.148062 1.097709 3.801884 6.190628 4.347317 3.917791 5.184674 2.176924 4.911314 5.541135 3.442127 5.511348 7.004600 7.035118 8.506130 9.256561 2.460748 4.912441 4.341055 4.341384 0.000000 8.712267 5.104560 6.899374 9.531998 9.877600 3.607415 7.600633 5.884472 7.652691 2.803597 2.616152 2.177847 4.847608 2.855565 3.437872 3.267256 1.095064 5.894752 5.476175 3.644741 3.921987 3.975716 2.177285 6.840815 4.140254 3.442099 7.190276 9.050812 11.015065 11.512124 3.724070 3.648079 3.082960 4.345090 3.730445 0.000000 5.660814 4.975849 5.750022 4.570296 4.965444 2.689495 3.413659 4.694928 2.648625 2.601931 2.676070 4.108168 2.185885 3.322614 4.789604 3.164385 5.139582 3.461241 1.091466 4.212629 6.194111 4.090558 6.468879 2.173764 4.542651 6.919714 3.853270 4.047769 6.058073 6.780301 2.233250 3.707489 3.619199 4.460600 3.370645 5.111022 0.000000 8.258171 6.449223 6.965228 7.886497 8.424511 4.973716 6.799841 6.380669 6.475159 4.754342 3.444184 5.559175 5.236647 2.175984 6.957022 3.915705 5.268788 6.013363 5.264434 1.095602 7.912704 3.439313 6.477695 6.058668 2.179216 7.708315 6.761555 7.598439 9.167936 9.120998 5.510809 5.454372 2.506344 7.431240 5.013384 4.310818 5.000359 0.000000 9.362756 5.793350 8.025606 11.121276 11.078109 5.159983 8.774014 6.895459 9.198428 4.719152 5.968823 3.448813 6.271267 6.944571 2.175918 6.436854 3.922370 7.034594 7.038879 8.150219 1.095425 7.720446 3.439316 8.266747 8.496680 2.180918 8.223866 10.468746 12.535259 13.496468 4.736121 4.819209 6.937478 2.502742 5.997157 5.017405 6.873451 8.966029 0.000000 10.209604 8.374754 9.551526 7.509150 8.951873 5.911343 8.016427 8.529154 6.637315 4.720486 3.448358 5.357408 6.356917 3.920413 6.440693 2.176557 5.353398 7.721081 5.792590 3.439364 7.356263 1.095679 6.425152 6.748887 2.180915 7.351786 8.403751 7.777315 8.801697 9.255033 4.742048 6.717932 5.015966 6.775571 2.503844 4.801705 4.818102 4.347221 8.261330 0.000000 10.440779 6.296873 8.349989 11.834748 12.092177 5.461113 9.670686 7.390043 9.909123 4.760889 5.003095 3.442917 6.819740 5.346941 3.914852 5.440767 2.175543 7.707450 7.627697 6.054769 3.438878 6.136824 1.095529 9.015090 6.421484 2.178319 9.095786 11.312871 13.326758 13.915307 5.497786 5.152723 5.423171 5.012211 5.573982 2.502156 7.310619 6.610089 4.346548 6.741667 0.000000 9.988272 8.292787 9.070056 7.909587 9.098894 6.240585 8.039010 8.296335 6.977447 5.472464 3.937522 6.226554 6.559500 3.444767 7.563508 3.442265 5.948209 7.658776 6.170068 2.181197 8.491872 2.182106 7.090608 6.976112 1.095537 8.287104 8.311691 8.045424 9.134112 9.192291 5.895102 6.931745 4.349733 8.015243 4.347598 5.043295 5.489372 2.513298 9.519355 2.514688 7.198323 0.000000 10.729397 6.597907 8.848998 12.518674 12.612117 6.061992 10.165915 7.825096 10.555848 5.474159 6.286500 3.935866 7.387406 6.981085 3.440474 6.713317 3.444661 8.181984 8.253785 7.958761 2.181215 7.723274 2.180353 9.604200 8.298303 1.095572 9.534321 11.919013 13.992100 14.790021 5.882807 5.623012 6.988575 4.345582 6.494039 4.346741 8.009745 8.643858 2.514291 8.253943 2.511702 9.192878 0.000000 5.937817 6.805891 6.945849 2.231410 3.224064 4.902383 3.285341 6.161315 1.022700 4.949271 4.741650 6.449331 3.980835 5.096948 7.058762 4.857385 7.448127 4.738580 2.565086 5.531593 8.465106 5.313675 8.793296 2.075739 5.636087 9.246211 4.382524 2.044535 3.723720 4.491919 4.470765 5.866014 5.417494 6.591616 5.026633 7.318132 2.354376 6.129256 9.063847 5.778299 9.604376 6.295873 10.331517 0.000000 8.530146 10.678114 10.385429 2.051024 3.786186 8.999582 6.236436 9.841655 4.271244 9.023172 8.736112 10.477725 7.969179 9.036124 10.954643 8.535485 11.496015 8.407848 6.598474 9.142392 12.334892 8.649620 12.819473 5.644608 8.955562 13.207811 7.562833 3.289481 1.101645 2.198646 8.400985 9.930643 9.407998 10.348655 8.552665 11.347900 6.454044 9.591272 12.809458 8.743266 13.630223 9.272495 14.272587 4.135230 0.000000 7.264623 10.000053 9.453598 2.119121 2.479526 8.698515 5.296362 9.045729 3.900483 9.001841 8.937901 10.461168 7.511025 9.179821 10.842236 9.010150 11.564986 7.659062 6.277380 9.484384 12.228150 9.322081 12.874760 5.077256 9.555944 13.181936 6.599291 2.576926 1.104377 2.188713 8.420268 9.527327 9.351546 10.154899 9.069329 11.490320 6.426904 9.878287 12.642172 9.601901 13.737236 9.999943 14.244219 4.203844 1.808298 0.000000 8.693133 11.477613 10.702366 3.444221 4.135133 10.165223 6.817324 10.444072 5.393804 10.435457 10.041382 11.960074 8.995149 10.008967 12.570194 10.040500 12.885524 9.121989 7.764514 9.980603 13.979546 10.014694 14.265196 6.599640 9.984735 14.775360 8.076587 4.175786 2.169173 1.105873 10.014310 11.017050 10.214279 12.026879 10.284770 12.611436 7.856312 10.167445 14.525526 10.229203 15.012345 10.174904 15.863813 5.545869 2.539922 2.549010 0.000000 8.309830 10.523639 9.914579 2.730422 4.007087 9.017022 6.168732 9.569566 4.484254 9.174284 8.601434 10.702959 7.951714 8.497762 11.447781 8.544472 11.517890 8.249079 6.695271 8.342170 12.852113 8.392502 12.915864 5.709336 8.289737 13.534489 7.401297 3.605214 2.184653 1.103723 8.836876 9.910507 8.781533 11.021433 8.876979 11.155389 6.665303 8.515387 13.489518 8.605181 13.598562 8.424261 14.627604 4.434646 2.552878 3.107032 1.790080 0.000000 7.048692 9.880846 8.984751 2.799892 2.838211 8.758445 5.261127 8.797034 4.169542 9.190904 8.846794 10.723066 7.535723 8.698007 11.372061 9.053322 11.626072 7.530813 6.419318 8.764155 12.781090 9.119659 13.008945 5.190884 8.977407 13.543878 6.459664 3.002644 2.180789 1.102772 8.886976 9.549354 8.772130 10.868144 9.404577 11.342474 6.675044 8.890130 13.359153 9.506885 13.745804 9.260963 14.634088 4.530644 3.110389 2.512848 1.787977 1.797226 0.000000 C21H19ClN4O4 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 0 0 0 0 0 0 407.7020999999997 AuxInfo=1/0/N:30,29,25,26,20,22,21,23,14,16,15,17,19,11,12,13,24,10,18,27,28,1,6,7,9,8,5,2,3,4/E:(3,4)(5,6,7,8)(9,10,11,12)(14,15)(28,29)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,24.2,27.1,28.1,29.1/rA:49ClO1O1OO1NN2NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s2s3;;s6;s10;s10;s6;s11;s12;s11;s12;s8s13;s13;s14;s15;s16;s17;s7s9s19;s20s22;s21s23;s1s7s18;s4s5s9;s4;s29;s10;s6;s14;s15;s16;s17;s19;s20;s21;s22;s23;s25;s26;s9;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1754386 0.0859463 0.0661160 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= 24753 NPrTT= 126939 LenC2= 19474 LenP2D= 58494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 346 RedAO= T EigKep= 7.95D-04 NBF= 346 NBsUse= 346 1.00D-06 EigRej= -1.00D+00 NBFU= 346 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= 324 325 325 325 325 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1789.12381655826 -1788.37906400233 0.744752555927 -1786.70854670306 1.670517299272 -1789.43922961085 -2.730682907784 -1789.50267665201 -0.063447041161 -1789.59792403117 -0.095247379159 -1789.72092619423 -0.123002163067 -1789.75538873401 -0.034462539773 -1789.75683823790 -0.001449503891 -1789.75774481122 -0.000906573324 -1789.75780051042 -0.000055699194 -1789.75781640123 -0.000015890818 -1789.75782202350 -0.000005622270 -1789.75792344506 -0.000101421560 -1789.75793317062 -0.000009725558 -1789.75792236046 0.000010810163 -1789.75793378218 -0.000011421720 -1789.75793558081 -0.000001798630 -1789.75793566028 -0.000000079467 -1789.75793566335 -0.000000003072 -1789.75793566341 -0.000000000058 -1789.75793566360 -0.000000000189 -1789.75793566351 0.000000000084 -1789.75793566 23 1.782195267801e+03 -1.002765543312e+04 3.538870835705e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 382516 IEndB= 382516 NGot= 402653184 MDV= 402407371 LenX= 402407371 LenY= 402287214 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 402652344 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= 150 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= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 2.61D-14 1.00D-09 XBig12= 9.24D+02 1.32D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 2.61D-14 1.00D-09 XBig12= 8.37D+02 6.96D+00. 147 vectors produced by pass 2 Test12= 2.61D-14 1.00D-09 XBig12= 2.35D+00 1.29D-01. 147 vectors produced by pass 3 Test12= 2.61D-14 1.00D-09 XBig12= 2.65D-03 4.89D-03. 119 vectors produced by pass 4 Test12= 2.61D-14 1.00D-09 XBig12= 6.71D-07 5.43D-05. 27 vectors produced by pass 5 Test12= 2.61D-14 1.00D-09 XBig12= 6.66D-11 9.49D-07. 3 vectors produced by pass 6 Test12= 2.61D-14 1.00D-09 XBig12= 1.27D-14 1.69D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 737 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 304.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 383.599 21.247 315.216 -3.361 4.801 215.685 690.402 26.313 628.093 -7.866 55.919 441.630 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11823.800S 2018-02-20T11:34:00.000+01:00 -100.70503 -18.81116 -18.79759 -18.79465 -18.76425 -14.21106 -14.06814 -14.04531 -14.02238 -10.06436 -10.02218 -10.02022 -10.00375 -9.98673 -9.97738 -9.96358 -9.93655 -9.93612 -9.93522 -9.92572 -9.92524 -9.92434 -9.92398 -9.92244 -9.92230 -9.92110 -9.92062 -9.92008 -9.91958 -9.89743 -9.18391 -7.01022 -6.99643 -6.99462 -1.10438 -1.02185 -0.94721 -0.94236 -0.93116 -0.89705 -0.87733 -0.80444 -0.79081 -0.78681 -0.77211 -0.73338 -0.72479 -0.70488 -0.69336 -0.69229 -0.68776 -0.66601 -0.64241 -0.61394 -0.59025 -0.58338 -0.56831 -0.56454 -0.55622 -0.55092 -0.53780 -0.52555 -0.49963 -0.49432 -0.48754 -0.48248 -0.47438 -0.46391 -0.45614 -0.44356 -0.43866 -0.43405 -0.43190 -0.42409 -0.42008 -0.41575 -0.41276 -0.40660 -0.40297 -0.39601 -0.39268 -0.38933 -0.38819 -0.38236 -0.37847 -0.37059 -0.35394 -0.34289 -0.34084 -0.33523 -0.33282 -0.32657 -0.32403 -0.31768 -0.31706 -0.30888 -0.30697 -0.28058 -0.26479 -0.26294 -0.26073 -0.25674 -0.25170 -0.24837 -0.24480 -0.24176 -0.23685 -0.23385 -0.22778 -0.22412 -0.21934 -0.13421 -0.06878 -0.06697 -0.06247 -0.05849 -0.05244 -0.04924 -0.02702 -0.00908 0.03308 0.04367 0.06289 0.07012 0.07160 0.07197 0.07660 0.08091 0.08716 0.09038 0.09625 0.09976 0.10991 0.11508 0.11942 0.12213 0.12404 0.12940 0.13193 0.13668 0.13988 0.14576 0.15132 0.15309 0.15616 0.16232 0.17152 0.17680 0.18123 0.18277 0.18750 0.18979 0.19266 0.19678 0.20710 0.21461 0.22148 0.22256 0.23082 0.23542 0.23669 0.24367 0.24836 0.24983 0.25267 0.25537 0.25715 0.26068 0.26420 0.26989 0.27319 0.27932 0.28779 0.29418 0.29788 0.29987 0.30539 0.30817 0.31047 0.31231 0.32008 0.32585 0.33249 0.33685 0.33839 0.34542 0.35028 0.35183 0.35349 0.35600 0.36385 0.36580 0.36836 0.37039 0.37731 0.38035 0.38447 0.38794 0.39179 0.39709 0.40658 0.40724 0.41168 0.41563 0.41902 0.42548 0.42718 0.44234 0.44788 0.46034 0.46803 0.47009 0.47239 0.47980 0.49167 0.50057 0.50718 0.51207 0.52086 0.52922 0.53400 0.54147 0.54951 0.55444 0.56195 0.56516 0.57342 0.58099 0.59406 0.59673 0.60352 0.60981 0.61293 0.61992 0.62512 0.63305 0.63524 0.64504 0.65013 0.66613 0.66774 0.67960 0.69175 0.70307 0.70780 0.71457 0.72777 0.72868 0.73574 0.74997 0.75361 0.76849 0.77461 0.79013 0.79743 0.80284 0.81695 0.83002 0.84738 0.85975 0.87447 0.88403 0.89373 0.89953 0.90277 0.90359 0.92442 0.92673 0.93043 0.94647 0.95459 0.95623 0.97277 0.99096 0.99648 1.00804 1.01263 1.02540 1.03419 1.04497 1.07016 1.07323 1.07733 1.08657 1.09875 1.11225 1.12250 1.12995 1.13430 1.15529 1.16974 1.18262 1.19015 1.20552 1.23163 1.25835 1.27553 1.28541 1.32613 1.34328 1.34875 1.36625 1.39516 1.42484 1.47250 1.50809 1.51592 1.57108 1.59935 1.66006 1.70618 1.72086 5.88247 5.91229 5.92672 8.83476 22.26326 22.30811 22.36817 22.37485 22.48113 22.50643 22.52679 22.53789 22.54360 22.55543 22.55952 22.60769 22.62535 22.64164 22.64974 22.66709 22.67684 22.68209 22.72372 22.76260 22.76913 31.34404 31.45995 31.53428 31.55086 41.45700 41.50260 41.52380 41.54586 217.73901 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 44 45 46 47 48 49 Cl O O O O N N N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.054705 -0.265872 -0.173780 -0.320047 -0.194143 -0.436803 0.094156 0.021160 -0.439886 -0.345468 0.454211 0.386001 0.421088 -0.382510 -0.398838 -0.419926 -0.368792 0.293179 -0.450353 -0.238609 -0.229006 -0.231008 -0.230305 0.190876 -0.240343 -0.232335 -0.439364 0.272709 -0.252627 -0.661392 0.228020 0.375321 0.260811 0.240022 0.240724 0.255319 0.260813 0.233876 0.231923 0.230447 0.230632 0.233739 0.233955 0.346069 0.223761 0.238522 0.218970 0.224453 0.255943 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 Cl O O O O N N N N C C C C C C C C C C C C C C C C C C C C C 0.054705 -0.265872 -0.173780 -0.320047 -0.194143 -0.061482 0.094156 0.021160 -0.093818 -0.117448 0.454211 0.386001 0.421088 -0.121699 -0.158816 -0.179203 -0.113473 0.293179 -0.189539 -0.004732 0.002917 -0.000561 0.000327 0.190876 -0.006604 0.001620 -0.439364 0.272709 0.209656 0.037974 0.00000 8.92940680e-01 -3.62553913e+00 -8.89790760e-01 3.83598668e+02 2.12467730e+01 3.15215593e+02 -3.36072452e+00 4.80091886e+00 2.15685133e+02 -15.3233 -5.8434 -3.5387 -0.0017 -0.0014 -0.0004 4.4487 15.4764 18.4015 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -14.5208 15.2937 18.2215 26.3411 35.7156 39.6565 44.6296 54.6926 58.1323 64.1427 75.3135 81.8025 106.2115 132.5821 173.1891 181.3850 188.4816 203.6302 223.0223 230.8572 233.4958 250.1554 262.8500 275.8703 282.9039 302.9824 315.1064 361.0240 401.8987 402.7650 404.3173 408.0012 455.0078 466.4956 475.8073 521.8261 570.2052 584.6567 592.4198 613.7982 616.1023 622.6683 645.5228 653.5110 657.5146 661.5574 688.8627 705.6313 707.3650 711.8596 714.7751 733.4895 750.1440 766.8919 768.6379 775.6707 804.3979 821.5820 835.2526 836.6526 856.3801 860.7106 864.0291 902.0175 918.1360 930.2250 940.8396 981.6486 984.2370 985.5505 990.5128 991.4180 1000.7018 1002.0867 1023.5285 1028.0975 1030.4957 1057.4828 1079.6605 1085.7190 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