Gaussian 09 GINC-KIMIK2075 CBGUSER 000128491 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 420.39799999999974 0 1 AuxInfo=1/0/N:21,24,14,19,12,20,18,17,22,27,23,16,11,13,28,15,25,26,9,10,6,7,8,5,4,1,3,2/CRV:6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.1,23.1/rA:50SSSOOO1OO1N2N2C3CC3CC3C3CC3CC3CCC3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s11;s4s11;s12;s5s11;s15;s4;s13;s17;s16s18;s14;s1s19;s6s16;s23;s1s2s9;s2s3s10;s3;s7s8s27;s12;s12;s14;s14;s17;s17;s18;s19;s19;s20;s21;s21;s21;s22;s22;s5;s24;s24;s24;s27;s27;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30519.inp" -scrdir="/scratch/" chk=000128491.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000128491 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 32 32 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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 1 2 2 3 3 4 4 5 5 6 7 7 8 9 9 10 11 11 11 12 12 12 13 14 14 14 15 16 16 17 17 17 18 18 19 19 19 20 21 21 21 22 22 23 24 24 24 27 27 27 22 25 25 26 26 27 13 17 15 44 23 28 50 28 10 25 26 12 13 15 14 29 30 18 21 31 32 16 20 23 19 33 34 20 35 22 36 37 38 39 40 41 42 43 24 45 46 47 28 48 49 1.8157 1.7662 1.7043 1.7153 1.7456 1.8126 1.3707 1.4209 1.3646 0.9683 1.246 1.3572 0.9809 1.2245 1.3839 1.3052 1.3158 1.4953 1.3907 1.3947 1.5337 1.0975 1.0976 1.3909 1.5204 1.0976 1.0917 1.3949 1.3947 1.4565 1.5234 1.0979 1.096 1.3949 1.0856 1.5237 1.0975 1.0965 1.0855 1.0945 1.0946 1.0946 1.095 1.0908 1.5236 1.093 1.0931 1.0948 1.5017 1.0938 1.0946 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A84 A85 A86 22 25 26 13 15 28 10 9 12 12 13 11 11 11 14 14 29 4 4 11 12 12 12 21 21 31 5 5 11 15 15 20 4 4 4 19 19 33 13 13 20 17 17 17 22 22 36 16 16 18 14 14 14 39 39 40 1 1 1 19 19 42 6 6 16 23 23 23 45 45 46 1 1 2 2 2 3 3 3 3 28 28 48 7 7 8 1 2 3 4 5 7 9 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 25 26 27 17 44 50 25 26 13 15 15 14 29 30 29 30 30 11 18 18 21 31 32 31 32 32 11 16 16 20 23 23 19 33 34 33 34 34 20 35 35 22 36 37 36 37 37 18 38 38 39 40 41 40 41 41 19 42 43 42 43 43 16 24 24 45 46 47 46 47 47 2 9 9 3 10 10 28 48 49 48 49 49 8 27 27 99.8427 86.3427 100.7496 116.8272 111.3178 111.9027 110.9868 111.7779 120.2038 120.0842 119.712 112.1223 110.2593 110.197 109.886 109.6182 104.4843 120.5395 118.8729 120.5875 111.8281 109.3293 111.2756 108.2185 110.1818 105.7776 119.9419 120.0619 119.9962 120.0032 120.9714 119.0254 108.8756 112.1791 109.2821 107.7033 109.3954 109.3604 119.6927 122.7684 117.5099 111.2482 108.7584 108.9759 109.3443 110.6507 107.7784 120.0083 122.6424 117.348 110.2716 110.8444 111.0745 108.0621 108.0804 108.4044 110.7027 109.9868 106.9905 110.403 109.2902 109.3952 121.374 118.4229 120.2031 110.3263 110.344 109.0 111.3551 107.8703 107.8506 122.5949 121.287 116.1181 123.2039 114.7745 122.0216 109.4098 111.049 108.8682 108.5112 109.0381 109.9363 123.2938 112.7205 123.9815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 25 22 22 26 26 25 25 27 27 26 26 26 17 17 13 13 13 44 44 50 50 25 10 10 9 9 13 13 13 15 15 15 12 12 15 15 12 12 13 13 11 11 11 29 29 29 30 30 30 4 4 11 11 12 12 12 31 31 31 32 32 32 5 5 11 11 15 15 23 23 15 15 20 20 4 4 4 33 33 33 34 34 34 13 13 35 35 17 17 17 36 36 36 37 37 37 6 6 6 16 16 16 3 3 48 48 49 49 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 7 7 9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 27 22 22 22 25 25 25 25 26 26 26 26 27 27 27 13 13 17 17 17 15 15 28 28 10 25 25 26 26 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 21 21 21 21 21 21 21 21 21 16 16 16 16 20 20 20 20 23 23 23 23 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 28 28 28 28 28 28 19 42 43 2 9 1 9 3 10 2 10 28 48 49 11 18 19 33 34 11 16 8 27 26 1 2 2 3 14 29 30 14 29 30 4 18 4 18 5 16 5 16 21 31 32 21 31 32 21 31 32 20 35 20 35 39 40 41 39 40 41 39 40 41 20 23 20 23 18 38 18 38 6 24 6 24 22 36 37 22 36 37 22 36 37 16 38 16 38 1 42 43 1 42 43 1 42 43 45 46 47 45 46 47 7 8 7 8 7 8 179.9967 57.7188 -61.0073 179.9705 0.0003 -179.9652 0.0064 179.949 -0.0151 -179.9609 0.0007 179.9967 -60.2485 60.9246 -150.038 29.9942 150.8409 31.7346 -89.7247 -166.3802 13.6077 -0.2774 -179.5532 -0.0147 179.9752 0.0032 0.0201 -179.9446 90.0006 -147.2178 -32.3922 -90.0319 32.7497 147.5753 0.0004 179.9676 -179.9672 0.0 0.0283 -179.9596 179.996 0.008 178.6342 58.8058 -57.6692 55.6416 -64.1867 179.3383 -58.6447 -178.473 65.0519 179.9601 1.9678 -0.0076 -177.9999 -178.5374 61.8392 -58.743 -58.0591 -177.6825 61.7353 57.1523 -62.4711 176.9467 -179.9963 0.032 -0.0084 -179.9801 0.0008 179.5687 179.973 -0.4591 -0.0516 179.9659 179.9764 -0.0061 -59.3774 61.1134 178.357 62.4881 -177.0212 -59.7775 -178.7412 -58.2505 58.9932 0.0072 -179.5832 178.1038 -1.4865 -179.9388 -57.9044 62.4648 59.9165 -178.0491 -57.6799 -58.6472 63.3872 -176.2436 -118.0937 118.4354 0.1777 61.8893 -61.5816 -179.8393 -150.8458 29.8842 87.8516 -91.4185 -31.8789 148.8511 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 257 300 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 50 50 50 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= 25200 NPrTT= 124902 LenC2= 18514 LenP2D= 54062. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 2.70D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 257 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00183 0.00249 0.00292 0.00333 0.00413 0.00455 0.00473 0.00484 0.00798 0.00832 0.01085 0.01440 0.01646 0.01732 0.01861 0.01926 0.02065 0.02107 0.02136 0.02157 0.02172 0.02174 0.02198 0.02224 0.02309 0.02423 0.03461 0.03617 0.03807 0.04072 0.04288 0.04409 0.04865 0.04958 0.05103 0.05234 0.05498 0.05578 0.05600 0.05640 0.05747 0.06247 0.06992 0.07107 0.07327 0.08144 0.08281 0.09303 0.09780 0.10899 0.11164 0.11172 0.12032 0.12143 0.12789 0.13503 0.13591 0.14097 0.15395 0.15946 0.15976 0.16002 0.16006 0.16009 0.16040 0.16050 0.16677 0.17082 0.21256 0.21393 0.21903 0.21945 0.22075 0.22207 0.22564 0.23074 0.24043 0.24544 0.24879 0.24923 0.24971 0.24999 0.25000 0.25001 0.25005 0.25019 0.25029 0.25062 0.25274 0.25409 0.27279 0.28246 0.28800 0.29162 0.29674 0.30142 0.30218 0.30515 0.30647 0.31074 0.32316 0.33081 0.33685 0.33930 0.33942 0.33953 0.33957 0.34045 0.34070 0.34152 0.34240 0.34259 0.34264 0.34292 0.34316 0.34342 0.34363 0.34442 0.34498 0.34631 0.34807 0.35344 0.35354 0.35614 0.38313 0.41809 0.42863 0.43513 0.45935 0.46531 0.47130 0.47219 0.47611 0.49296 0.51186 0.52188 0.52729 0.58037 0.61373 0.63325 0.83568 0.93211 0.98822 RFO step: Lambda=-8.13419888D-08. 1 2 3 0.00161531 0.00000178 0.00000000 0.00000047 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 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 A84 A85 A86 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 3.60425 3.38848 3.48159 3.47271 3.39897 3.57572 2.64629 2.78523 2.59955 1.96954 2.45051 2.64094 1.88177 2.35768 2.67276 2.51444 2.51514 2.86406 2.67921 2.68376 2.94165 2.08644 2.08957 2.69814 2.91526 2.09178 2.09285 2.73860 2.69010 2.76779 2.89900 2.09656 2.09429 2.64240 2.06513 2.90290 2.08863 2.09312 2.06882 2.08832 2.09142 2.09076 2.08277 2.07682 2.86854 2.08882 2.08894 2.07920 2.86121 2.08126 2.08136 1.72724 1.46416 1.68483 2.07970 1.86057 1.91353 1.97426 1.97468 2.12246 2.11068 2.04965 1.96211 1.90237 1.91372 1.89975 1.89433 1.89022 2.00465 2.14299 2.13554 1.95779 1.89959 1.90745 1.91935 1.91096 1.86639 2.05934 2.10166 2.12218 2.06295 2.08259 2.13765 1.85797 1.91273 1.91929 1.94290 1.92690 1.90374 2.07826 2.11470 2.09023 1.94118 1.90263 1.88388 1.91934 1.93605 1.87919 2.11779 2.08545 2.07995 1.93861 1.93690 1.93919 1.87643 1.88792 1.88236 1.89127 1.87043 1.86998 1.96769 1.95513 1.90479 2.09773 2.06693 2.11853 1.94196 1.94007 1.89789 1.87732 1.90340 1.90257 2.08827 2.19021 2.00468 2.08759 2.00700 2.18859 1.89203 1.90749 1.90728 1.94009 1.93978 1.87688 2.15020 1.91148 2.22150 -2.91482 1.24035 -0.80208 3.13212 -0.00062 -3.13259 0.00106 -3.14065 -0.00015 -3.12933 0.01349 -3.13788 -1.02080 1.02873 -3.08956 0.05505 3.11931 1.01622 -1.07633 -3.13682 0.00714 -0.00206 3.13980 0.00156 3.13142 -0.00170 -0.00072 3.13970 1.44765 -2.72763 -0.66122 -1.66291 0.44500 2.51140 0.03255 -3.11205 -3.13903 -0.00044 -0.02497 3.11423 -3.13678 0.00241 -3.10226 1.05302 -0.97952 1.07151 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-0.00005 0.00028 0.00012 -0.00008 -0.00026 0.00003 -0.00017 -0.00026 0.00021 0.00017 0.00136 0.00127 0.00127 0.00128 0.00119 0.00119 -0.00005 -0.00031 0.00003 -0.00023 0.00007 0.00023 -0.00001 0.00015 -0.00060 -0.00058 -0.00061 -0.00057 -0.00055 -0.00058 -0.00053 -0.00051 -0.00054 -0.00011 -0.00008 0.00016 0.00019 -0.00033 -0.00029 -0.00031 -0.00038 -0.00034 -0.00036 -0.00033 -0.00028 -0.00030 0.00015 -0.00003 -0.00002 -0.00019 -0.00006 -0.00007 0.00013 0.00012 0.00006 0.00041 -0.00013 0.00023 0.00005 0.00002 0.00003 0.00001 -0.00002 -0.00001 -0.00005 -0.00008 -0.00006 -0.00001 0.00000 -0.00004 -0.00003 -0.00036 -0.00030 -0.00035 -0.00034 -0.00028 -0.00033 -0.00041 -0.00035 -0.00040 0.00001 0.00002 0.00004 -0.00034 -0.00033 -0.00031 -0.00159 -0.00178 -0.00170 -0.00189 -0.00166 -0.00185 -0.00008 0.00008 -0.00005 -0.00009 -0.00005 -0.00011 -0.00003 -0.00014 -0.00004 0.00025 0.00005 -0.00012 -0.00001 0.00003 -0.00004 -0.00001 0.00013 -0.00001 -0.00001 0.00001 0.00000 0.00003 -0.00003 0.00004 -0.00003 0.00000 0.00000 0.00006 0.00000 -0.00006 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00004 0.00000 0.00001 0.00005 0.00004 0.00001 0.00011 0.00000 0.00009 0.00003 -0.00004 0.00009 -0.00011 0.00003 0.00006 0.00000 0.00002 -0.00013 0.00007 -0.00002 0.00006 -0.00004 -0.00003 0.00000 -0.00007 0.00003 0.00002 0.00000 0.00002 0.00001 0.00001 -0.00002 0.00000 -0.00003 0.00003 0.00004 0.00002 0.00011 -0.00003 -0.00005 -0.00007 0.00003 -0.00001 -0.00001 -0.00009 0.00003 -0.00002 -0.00002 0.00010 0.00000 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 -0.00001 -0.00007 0.00006 0.00006 0.00021 0.00003 -0.00009 -0.00007 -0.00010 0.00001 -0.00003 -0.00002 0.00006 0.00005 -0.00006 0.00000 0.00002 -0.00003 0.00001 -0.00009 0.00011 -0.00002 0.00011 -0.00002 -0.00009 0.00002 0.00002 0.00004 -0.00002 -0.00003 -0.00003 0.00002 0.00003 -0.00005 0.00157 0.00151 0.00152 -0.00036 -0.00085 0.00014 0.00057 -0.00012 -0.00055 -0.00050 -0.00002 0.00062 0.00062 0.00062 -0.00060 -0.00042 0.00022 0.00023 0.00024 0.00032 0.00021 0.00004 -0.00011 0.00004 -0.00002 -0.00048 0.00043 -0.00003 0.00174 0.00162 0.00160 0.00163 0.00151 0.00150 -0.00021 -0.00038 -0.00011 -0.00028 0.00018 0.00029 0.00007 0.00018 -0.00076 -0.00073 -0.00074 -0.00070 -0.00068 -0.00068 -0.00065 -0.00063 -0.00063 0.00001 0.00006 0.00019 0.00025 -0.00058 -0.00047 -0.00053 -0.00065 -0.00055 -0.00060 -0.00061 -0.00051 -0.00056 0.00011 -0.00006 -0.00001 -0.00017 -0.00008 -0.00011 0.00008 0.00006 -0.00007 0.00015 -0.00024 -0.00002 -0.00013 -0.00020 -0.00019 -0.00011 -0.00017 -0.00016 -0.00025 -0.00032 -0.00031 0.00000 0.00002 -0.00006 -0.00003 -0.00064 -0.00049 -0.00060 -0.00060 -0.00046 -0.00057 -0.00065 -0.00051 -0.00062 0.00000 -0.00002 0.00001 -0.00021 -0.00023 -0.00020 -0.00030 -0.00046 -0.00032 -0.00048 -0.00025 -0.00041 3.60417 3.38856 3.48154 3.47262 3.39892 3.57561 2.64626 2.78509 2.59951 1.96979 2.45056 2.64082 1.88176 2.35771 2.67273 2.51442 2.51527 2.86405 2.67920 2.68376 2.94166 2.08647 2.08954 2.69818 2.91523 2.09178 2.09285 2.73866 2.69010 2.76773 2.89900 2.09658 2.09430 2.64238 2.06512 2.90288 2.08862 2.09311 2.06881 2.08832 2.09141 2.09075 2.08277 2.07683 2.86854 2.08881 2.08893 2.07919 2.86125 2.08126 2.08137 1.72729 1.46419 1.68484 2.07981 1.86057 1.91362 1.97429 1.97464 2.12254 2.11058 2.04967 1.96217 1.90237 1.91374 1.89963 1.89440 1.89021 2.00471 2.14295 2.13552 1.95779 1.89952 1.90748 1.91938 1.91096 1.86641 2.05934 2.10168 2.12216 2.06295 2.08256 2.13768 1.85800 1.91275 1.91939 1.94287 1.92684 1.90366 2.07828 2.11469 2.09022 1.94108 1.90266 1.88387 1.91931 1.93615 1.87919 2.11778 2.08545 2.07996 1.93859 1.93688 1.93918 1.87636 1.88797 1.88242 1.89148 1.87047 1.86989 1.96762 1.95504 1.90480 2.09770 2.06690 2.11858 1.94202 1.94001 1.89789 1.87734 1.90338 1.90258 2.08818 2.19031 2.00466 2.08769 2.00698 2.18851 1.89205 1.90751 1.90732 1.94006 1.93975 1.87686 2.15023 1.91151 2.22145 -2.91326 1.24186 -0.80056 3.13176 -0.00147 -3.13246 0.00163 -3.14077 -0.00071 -3.12983 0.01346 -3.13726 -1.02018 1.02935 -3.09016 0.05462 3.11954 1.01646 -1.07609 -3.13650 0.00735 -0.00202 3.13969 0.00159 3.13140 -0.00218 -0.00029 3.13967 1.44939 -2.72601 -0.65962 -1.66128 0.44651 2.51290 0.03234 -3.11242 -3.13914 -0.00072 -0.02479 3.11451 -3.13671 0.00259 -3.10302 1.05228 -0.98026 1.07081 -1.05708 -3.08962 -0.98294 -3.11082 1.13983 3.13747 -0.00269 -0.00070 -3.14086 3.12039 1.03406 -1.06029 -1.04629 -3.13261 1.05623 0.99963 -1.08670 3.10214 3.13623 -0.00459 -0.00302 3.13935 0.00153 -3.13937 -3.14086 0.00142 -0.00151 3.13829 3.14089 -0.00250 -1.04229 1.07681 3.11326 1.04128 -3.12279 -1.08634 -3.12501 -1.00590 1.03055 0.00026 3.14117 3.14044 -0.00184 -3.12619 -1.05877 1.09780 1.04764 3.11506 -1.01155 -1.02924 1.03818 -3.08843 -2.10516 2.08610 -0.00842 1.03820 -1.05373 3.13494 -3.13936 0.00236 1.04693 -2.09454 -1.04289 2.09883 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000013 0.006137 0.001615 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.663487e-07 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 1 2 2 3 3 4 4 5 5 6 7 7 8 9 9 10 11 11 11 12 12 12 13 14 14 14 15 16 16 17 17 17 18 18 19 19 19 20 21 21 21 22 22 23 24 24 24 27 27 27 22 25 25 26 26 27 13 17 15 44 23 28 50 28 10 25 26 12 13 15 14 29 30 18 21 31 32 16 20 23 19 33 34 20 35 22 36 37 38 39 40 41 42 43 24 45 46 47 28 48 49 1.9073 1.7931 1.8424 1.8377 1.7987 1.8922 1.4004 1.4739 1.3756 1.0422 1.2968 1.3975 0.9958 1.2476 1.4144 1.3306 1.331 1.5156 1.4178 1.4202 1.5567 1.1041 1.1058 1.4278 1.5427 1.1069 1.1075 1.4492 1.4235 1.4646 1.5341 1.1095 1.1083 1.3983 1.0928 1.5362 1.1053 1.1076 1.0948 1.1051 1.1067 1.1064 1.1022 1.099 1.518 1.1054 1.1054 1.1003 1.5141 1.1014 1.1014 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A84 A85 A86 22 25 26 13 15 28 10 9 12 12 13 11 11 11 14 14 29 4 4 11 12 12 12 21 21 31 5 5 11 15 15 20 4 4 4 19 19 33 13 13 20 17 17 17 22 22 36 16 16 18 14 14 14 39 39 40 1 1 1 19 19 42 6 6 16 23 23 23 45 45 46 1 1 2 2 2 3 3 3 3 28 28 48 7 7 8 1 2 3 4 5 7 9 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 25 26 27 17 44 50 25 26 13 15 15 14 29 30 29 30 30 11 18 18 21 31 32 31 32 32 11 16 16 20 23 23 19 33 34 33 34 34 20 35 35 22 36 37 36 37 37 18 38 38 39 40 41 40 41 41 19 42 43 42 43 43 16 24 24 45 46 47 46 47 47 2 9 9 3 10 10 28 48 49 48 49 49 8 27 27 98.9635 83.89 96.5337 119.1582 106.6027 109.6373 113.1167 113.1408 121.6078 120.9333 117.4362 112.4205 108.998 109.648 108.8479 108.5372 108.3019 114.8579 122.7842 122.3577 112.1731 108.8385 109.2886 109.9708 109.4901 106.9364 117.9913 120.4164 121.5921 118.1984 119.3236 122.4781 106.4538 109.5915 109.967 111.3198 110.403 109.076 119.0753 121.1634 119.7612 111.2212 109.0124 107.9385 109.9698 110.9275 107.6695 121.3402 119.4877 119.1721 111.0743 110.976 111.1077 107.5113 108.1696 107.8514 108.3618 107.1679 107.1421 112.7401 112.021 109.1364 120.1911 118.4262 121.3826 111.2664 111.1581 108.7409 107.5626 109.0569 109.0091 119.649 125.4896 114.8597 119.61 114.9928 125.3972 108.4051 109.2912 109.2791 111.1587 111.1413 107.5375 123.1976 109.5198 127.2826 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 25 22 22 26 26 25 25 27 27 26 26 26 17 17 13 13 13 44 44 50 50 25 10 10 9 9 13 13 13 15 15 15 12 12 15 15 12 12 13 13 11 11 11 29 29 29 30 30 30 4 4 11 11 12 12 12 31 31 31 32 32 32 5 5 11 11 15 15 23 23 15 15 20 20 4 4 4 33 33 33 34 34 34 13 13 35 35 17 17 17 36 36 36 37 37 37 6 6 6 16 16 16 3 3 48 48 49 1 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 7 7 9 9 9 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 23 23 23 23 23 23 27 27 27 27 27 22 22 22 25 25 25 25 26 26 26 26 27 27 27 13 13 17 17 17 15 15 28 28 10 25 25 26 26 12 12 12 12 12 12 13 13 13 13 15 15 15 15 14 14 14 14 14 14 14 14 14 18 18 18 18 21 21 21 21 21 21 21 21 21 16 16 16 16 20 20 20 20 23 23 23 23 19 19 19 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 22 24 24 24 24 24 24 28 28 28 28 28 19 42 43 2 9 1 9 3 10 2 10 28 48 49 11 18 19 33 34 11 16 8 27 26 1 2 2 3 14 29 30 14 29 30 4 18 4 18 5 16 5 16 21 31 32 21 31 32 21 31 32 20 35 20 35 39 40 41 39 40 41 39 40 41 20 23 20 23 18 38 18 38 6 24 6 24 22 36 37 22 36 37 22 36 37 16 38 16 38 1 42 43 1 42 43 1 42 43 45 46 47 45 46 47 7 8 7 8 7 -167.0071 71.067 -45.956 179.4573 -0.0357 -179.4844 0.0606 -179.9459 -0.0087 -179.2971 0.7726 -179.7872 -58.4876 58.9417 -177.019 3.154 178.7234 58.2253 -61.669 -179.7267 0.4091 -0.118 179.8975 0.0892 179.4171 -0.0972 -0.0412 179.8918 82.9443 -156.2815 -37.8852 -95.2778 25.4964 143.8927 1.8651 -178.3071 -179.8532 -0.0253 -1.4305 178.4321 -179.7245 0.1381 -177.7465 60.3334 -56.1224 61.393 -60.5271 -176.9828 -56.2808 -178.2009 65.3434 179.7632 -0.1578 -0.051 -179.972 178.8181 59.2745 -60.7196 -59.9103 -179.4538 60.552 57.3094 -62.2342 177.7717 179.6869 -0.2598 -0.1724 179.8809 0.0925 -179.8667 -179.9626 0.0782 -0.0826 179.8024 179.9731 -0.1419 -59.7114 61.7084 178.3875 59.6673 -178.9129 -62.2338 -179.0352 -57.6154 59.0637 0.0152 179.9745 179.9373 -0.1034 -179.0813 -60.6349 62.934 60.0598 178.5062 -57.925 -58.9338 59.5126 -176.9185 -120.617 119.5259 -0.4826 59.4961 -60.361 179.6305 -179.8551 0.1613 60.0032 -119.9804 -59.7389 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 420.39799999999974 AuxInfo=1/0/N:21,24,14,19,12,20,18,17,22,27,23,16,11,13,28,15,25,26,9,10,6,7,8,5,4,1,3,2/CRV:6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.1,23.1/rA:50SSSOOO1OO1N2N2C3CC3CC3C3CC3CC3CCC3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s11;s4s11;s12;s5s11;s15;s4;s13;s17;s16s18;s14;s1s19;s6s16;s23;s1s2s9;s2s3s10;s3;s7s8s27;s12;s12;s14;s14;s17;s17;s18;s19;s19;s20;s21;s21;s21;s22;s22;s5;s24;s24;s24;s27;s27;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.044210 0.000000 5.795176 3.044461 0.000000 4.559485 7.069523 8.941471 0.000000 8.212071 9.543762 10.023050 4.786673 0.000000 10.120486 11.602450 12.020247 6.361818 2.536409 0.000000 8.948420 6.721500 3.890431 10.776312 10.045566 11.777288 0.000000 8.653509 5.973251 2.952805 11.361599 11.495597 13.275101 2.272815 0.000000 2.686589 2.562562 3.903290 5.102123 7.098012 9.065640 6.436203 6.467582 0.000000 3.903432 2.562246 2.685997 6.337436 7.633884 9.604182 5.091075 5.101834 1.383919 0.000000 6.189155 8.038205 9.176582 2.397932 2.388973 4.219002 10.122520 11.160577 5.688031 6.581921 0.000000 5.737572 7.256991 8.282799 2.841646 2.827566 5.178895 9.231141 10.300327 5.046898 5.830827 1.495288 0.000000 5.662768 7.926163 9.449642 1.370676 3.655060 5.010973 10.830042 11.634324 5.693142 6.788461 1.390718 2.502459 0.000000 5.102666 6.121864 6.852393 3.491260 3.478049 5.790302 7.759591 8.793240 3.804794 4.413220 2.513037 1.533693 3.339159 0.000000 7.456927 9.143268 9.986131 3.666233 1.364556 2.826157 10.475921 11.705387 6.688472 7.434934 1.394745 2.504406 2.408775 3.340813 0.000000 8.160292 10.035536 10.966229 4.151970 2.390514 2.358794 11.481891 12.658112 7.558335 8.363733 2.415819 3.786071 2.781390 4.564754 1.394856 0.000000 4.136409 6.914960 9.045700 1.420850 5.953408 7.256892 11.210829 11.554235 5.150518 6.479523 3.614487 4.161515 2.378111 4.514181 4.743506 4.949298 0.000000 6.555323 8.935732 10.476741 2.377897 4.154352 4.771590 11.805020 12.590391 6.689866 7.791605 2.416026 3.784811 1.390871 4.563004 2.789796 2.415951 2.759963 0.000000 2.752173 5.701168 8.127559 2.395884 6.943919 8.510636 10.713639 10.809790 4.358041 5.741012 4.612011 4.727807 3.614707 4.758104 5.871966 6.279384 1.523448 4.238131 0.000000 7.763656 9.941625 11.192703 3.653195 3.662160 3.599026 12.109409 13.075800 7.558931 8.524476 2.789550 4.284837 2.408818 5.066154 2.415838 1.394669 4.129747 1.394914 5.583247 0.000000 5.220409 5.658051 6.136583 4.586110 4.536596 6.984083 7.000245 8.064070 3.746055 4.064745 3.860968 2.529444 4.685035 1.520448 4.668728 5.976086 5.591562 5.987445 5.511326 6.537463 0.000000 1.815728 4.400896 6.642350 2.882161 6.636220 8.407941 9.202589 9.293655 2.835636 4.217878 4.518288 4.334432 3.894412 3.895640 5.761679 6.378049 2.514931 4.753572 1.523658 5.948097 4.486120 0.000000 9.533294 11.263788 11.953938 5.608254 2.828775 1.246047 12.082658 13.407469 8.738690 9.423084 3.756479 4.985640 4.237792 5.676978 2.481564 1.456540 6.362073 3.740652 7.705333 2.457206 7.021773 7.760817 0.000000 10.455004 12.329218 13.109409 6.490938 4.351705 2.383557 13.296553 14.550408 9.819333 10.552987 4.999075 6.347616 5.162561 7.030214 3.868139 2.583750 7.010053 4.295049 8.439546 2.901345 8.434105 8.653121 1.523623 0.000000 1.766240 1.704263 4.069509 5.401287 8.090038 10.088745 7.206233 6.900393 1.305248 2.216485 6.438359 5.787509 6.246355 4.742706 7.572687 8.410429 5.251876 7.234336 4.132359 8.260169 4.586819 2.740969 9.675864 10.710512 0.000000 4.089324 1.715254 1.745639 7.289336 8.882046 10.903726 5.077452 4.577642 2.235596 1.315838 7.750980 6.927397 7.887240 5.569645 8.675295 9.618311 7.333413 8.910261 6.383216 9.725082 5.031535 4.904360 10.711802 11.836184 2.339589 0.000000 6.663571 4.413752 1.812587 8.984094 9.201282 11.063451 2.381461 2.410392 4.242312 2.859853 8.757897 7.911157 9.233160 6.399027 9.345497 10.319448 9.246083 10.215856 8.593442 10.723895 5.749060 7.069828 11.138225 12.311795 4.904508 2.740996 0.000000 8.115783 5.671560 2.711040 10.446070 10.326445 12.120108 1.357163 1.224479 5.741652 4.358122 10.091601 9.220163 10.642909 7.714120 10.589217 11.568106 10.736904 11.615629 10.094759 12.050496 6.987294 8.571111 12.291588 13.468480 6.350268 4.093951 1.501707 0.000000 6.702583 8.016929 8.805976 3.819674 2.492530 4.972499 9.399104 10.654689 5.869547 6.499865 2.139395 1.097535 3.349043 2.168393 2.656010 4.022392 5.189166 4.511221 5.779624 4.777729 2.743291 5.390152 5.011246 6.461069 6.648359 7.580394 8.314442 9.529438 0.000000 5.286309 7.018898 8.365288 2.502849 3.808037 6.087992 9.680663 10.594914 5.053715 5.965123 2.138643 1.097574 2.653221 2.165006 3.352392 4.511460 3.845526 4.017363 4.239009 4.775247 2.762460 4.005933 5.797869 7.082776 5.564604 6.929229 8.220019 9.568965 1.735465 0.000000 5.893124 6.674283 7.013099 4.202174 3.015647 5.180254 7.429367 8.644569 4.250119 4.639042 2.749077 2.161320 3.744045 1.097594 3.124380 4.293917 5.161701 4.764908 5.546436 4.990762 2.135408 4.650388 5.203553 6.573887 5.357482 5.884548 6.287668 7.516249 2.522170 3.068376 0.000000 4.191503 5.406517 6.421569 3.064535 4.187860 6.275439 7.759083 8.543183 2.990533 3.820849 2.767879 2.181554 3.151656 1.091724 3.753170 4.771753 3.809671 4.312966 3.908326 5.002668 2.156145 2.917859 5.981041 7.200594 3.903353 4.986843 6.133854 7.539673 3.082930 2.549297 1.745909 0.000000 4.422066 7.016117 8.966711 2.098085 5.898484 6.960279 10.998214 11.337658 5.100964 6.368091 3.735869 4.481745 2.536944 4.634111 4.663477 4.689976 1.097896 2.580801 2.131548 3.801728 5.853280 2.746634 6.019876 6.558017 5.344288 7.293863 9.055570 10.527831 5.528115 4.417677 5.080944 3.840507 0.000000 4.903415 7.813663 10.072505 2.061190 6.538315 7.642995 12.302196 12.623377 6.194245 7.540369 4.226943 4.896083 2.884562 5.461816 5.264352 5.289425 1.096001 2.924078 2.151993 4.289264 6.528788 3.460125 6.659390 7.148587 6.191832 8.346334 10.326024 11.819672 5.843684 4.492293 6.113793 4.843359 1.790084 0.000000 6.557166 9.143546 10.908298 2.656167 5.238827 5.698858 12.495001 13.127413 7.050260 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13.871176 1.397524 1.247633 5.821279 4.407769 10.879746 9.792840 11.200474 8.405221 11.787672 12.904339 11.000026 12.345022 10.288793 13.129992 7.360108 8.786287 13.908263 15.148935 6.493542 4.125746 1.514087 0.000000 7.118276 8.585213 9.478362 3.825889 2.425227 4.910836 10.137659 11.207872 6.432044 7.114004 2.146053 1.104097 3.422023 2.180065 2.657885 4.092942 5.297568 4.618871 5.885836 4.863246 2.816219 5.777380 5.034141 6.506245 7.112843 8.165639 8.958535 10.170623 0.000000 5.473420 7.254285 8.636347 2.493587 3.802799 6.095783 9.983419 10.745215 5.269174 6.188768 2.155625 1.105752 2.734391 2.177227 3.386617 4.611317 3.877181 4.133301 4.219047 4.872990 2.771161 4.197343 5.869830 7.193870 5.715888 7.142278 8.438750 9.785283 1.791221 0.000000 6.758297 7.841813 8.262944 4.082388 3.206251 5.333914 8.411730 9.759892 5.314477 5.794434 2.796103 2.182024 3.748511 1.106921 3.262890 4.456261 5.372324 4.814204 5.935104 5.087331 2.184402 5.327072 5.373473 6.735771 6.346039 7.039637 7.423983 8.609093 2.503706 3.086294 0.000000 5.019212 6.396762 7.322323 2.848210 4.315889 6.397948 8.252957 9.262412 3.853371 4.643894 2.770481 2.188301 3.090984 1.107489 3.839665 4.884784 3.952629 4.297147 4.283575 5.039357 2.178643 3.554419 6.111919 7.344968 4.759114 5.860006 6.821471 8.184123 3.092024 2.539417 1.779338 0.000000 4.555548 7.344073 9.423960 2.121273 6.333405 7.492400 11.318136 11.914724 5.411193 6.738533 4.064942 4.751080 2.762879 4.920220 5.079185 5.149918 1.109451 2.845223 2.195880 4.172314 6.041775 2.800249 6.537197 7.130423 5.541720 7.665372 9.493370 10.982032 5.809141 4.571428 5.452908 4.066570 0.000000 4.983962 7.999409 10.343544 2.125110 6.397613 7.546711 12.479021 12.952259 6.367318 7.745706 4.115077 4.819720 2.792080 5.485924 5.133579 5.192935 1.108251 2.855102 2.183356 4.195919 6.525941 3.498133 6.582475 7.165614 6.275470 8.556788 10.567153 12.070821 5.748668 4.384309 6.160159 4.887007 1.806320 0.000000 6.733105 9.504017 11.411385 2.762207 5.305202 5.820073 12.889270 13.739111 7.400552 8.653122 3.481765 4.761856 2.201754 5.409881 3.929638 3.445835 2.573947 1.092819 4.099314 2.160214 6.803840 4.934434 4.690125 5.045009 7.676425 9.690344 11.272073 12.721773 5.578209 4.850687 5.682444 4.917614 2.358601 2.329399 0.000000 2.966698 5.923359 8.502284 2.652051 7.198496 8.955584 11.133357 11.263966 4.815236 6.181336 4.862188 4.779773 3.990559 5.192751 6.209382 6.780992 2.163269 4.788893 1.105256 6.140919 5.669943 2.177397 8.235620 9.113950 4.388613 6.737464 9.025578 10.522688 5.701848 3.943681 6.164067 4.597931 3.098110 2.491763 4.603531 0.000000 2.971261 6.097541 8.781224 3.367916 8.137739 9.624140 11.489047 11.588263 5.050816 6.456429 5.741685 5.942373 4.592165 6.124440 6.995894 7.303081 2.151034 5.003023 1.107630 6.398034 6.766959 2.191369 8.743289 9.413745 4.558618 6.993706 9.349894 10.858351 6.972194 5.314299 6.958362 5.288318 2.521087 2.485712 4.483056 1.786504 0.000000 9.003391 11.566087 13.115404 4.631437 4.624801 4.051216 13.993821 15.157530 9.229348 10.330783 3.960962 5.476196 3.428020 6.214693 3.461413 2.181570 4.938264 2.155482 6.469359 1.094772 7.726348 7.135827 2.763400 2.652207 9.727346 11.493306 12.686292 14.046871 5.939416 5.946905 6.092868 6.039858 4.693056 4.705628 2.474398 6.881326 6.944661 0.000000 5.882065 6.020218 5.990449 5.127278 5.476724 7.790865 6.333185 7.442810 3.846051 3.881868 4.742107 3.535840 5.441090 2.197074 5.581967 6.855686 6.228104 6.722299 6.156728 7.319025 1.105092 5.110785 7.866049 9.242164 4.931184 4.980952 5.189571 6.362942 3.829591 3.785495 2.538429 2.514850 6.445794 7.166579 7.407575 6.247445 7.156185 8.352604 0.000000 5.046529 5.657483 6.380848 4.271818 5.370387 7.828380 7.584119 8.281918 3.796470 4.241351 4.227390 2.829524 4.822474 2.197068 5.319296 6.645010 5.393335 6.230344 5.168459 6.995494 1.106730 4.373638 7.802031 9.193882 4.484795 5.132957 6.079003 7.350235 3.184774 2.573515 3.109420 2.545836 5.897063 6.211244 6.866315 4.987668 6.217200 8.069775 1.783841 0.000000 6.784546 7.246654 7.424504 5.193098 4.538915 6.995674 7.727577 8.810690 5.266304 5.463126 4.260359 2.842857 5.284054 2.198473 4.933129 6.349895 6.520687 6.612590 6.615989 7.044181 1.106384 5.912771 7.249633 8.726239 6.141048 6.434544 6.724654 7.795007 2.638084 3.137104 2.543705 3.106106 6.937170 7.273578 7.448151 6.477358 7.701252 8.123135 1.791043 1.788758 0.000000 2.468495 4.825983 6.905180 3.308450 7.448977 9.118444 9.170335 9.501522 3.001223 4.343246 5.238160 5.189224 4.416709 4.717729 6.485179 6.999909 2.826724 5.101517 2.209846 6.366240 5.273318 1.102153 8.400521 9.234244 3.057093 5.146474 7.162246 8.662305 6.271679 4.861456 5.414508 3.674482 2.641726 3.846938 4.912123 3.114078 2.568229 7.056328 5.330244 4.943345 6.347840 0.000000 2.466008 4.619260 6.573856 2.581166 6.424119 8.422255 8.757174 9.133533 2.626678 3.960307 4.268258 3.818742 3.795176 3.454632 5.640253 6.463408 2.832796 4.896573 2.198539 6.114569 3.794481 1.099007 7.881412 8.937282 2.820779 4.820761 6.768099 8.271239 4.833065 3.316084 4.380013 2.626023 3.203294 3.839077 5.023483 2.530201 3.115607 6.999291 4.066471 3.290213 4.814678 1.793520 0.000000 9.806312 11.535763 12.271694 5.592430 1.042236 1.559607 12.271938 13.739194 9.081985 9.764427 3.248182 3.877691 4.374208 4.587035 1.948825 2.420189 6.850935 4.625276 7.999408 3.834620 5.699367 8.114323 2.254829 3.720960 9.905795 10.977764 11.455851 12.584232 3.445161 4.818194 4.055503 5.239146 6.993956 7.055998 5.698186 8.079306 8.936010 4.546929 6.399534 6.394665 5.477524 8.289107 7.371478 0.000000 11.212180 13.674362 15.038131 6.651874 4.896727 3.160750 15.556859 16.893659 11.281071 12.289951 5.330806 6.738150 5.318956 7.629953 4.278720 2.916838 7.187460 4.335535 8.691156 3.004176 9.068284 9.358616 2.177887 1.105357 11.857400 13.489520 14.458954 15.744091 6.824155 7.339268 7.321620 7.750176 7.077204 6.876161 4.826378 8.947440 9.237085 2.446936 9.763900 9.530265 9.199588 9.361768 9.080253 4.334673 0.000000 11.024541 13.305982 14.438311 6.661760 4.889942 3.153484 14.677359 16.138304 10.783433 11.699348 5.334335 6.729728 5.327036 7.276515 4.278898 2.920950 7.183646 4.347146 8.687248 3.015869 8.766820 9.121211 2.176577 1.105421 11.491157 12.956334 13.720114 14.954749 6.923691 7.481786 6.791308 7.294771 6.838082 7.098780 4.840854 9.128519 9.231595 2.463262 9.288685 9.360591 8.982660 8.934554 8.839445 4.326978 1.783584 0.000000 12.183591 14.388032 15.411456 7.660025 4.846499 2.490721 15.461834 16.997884 11.866318 12.723913 5.951836 7.209132 6.265278 7.911812 4.656728 3.491929 8.380142 5.492398 9.855335 4.095707 9.293156 10.308151 2.141963 1.100263 12.603032 13.983029 14.623514 15.805464 7.129312 8.001311 7.371968 8.163057 8.207253 8.244937 6.143708 10.145047 10.493531 3.747387 9.898039 9.928361 9.299156 10.249030 9.901573 4.009122 1.796268 1.795786 0.000000 6.662540 4.680836 2.484015 8.722201 10.343553 12.375709 2.663616 3.189711 4.065409 2.733535 9.265293 8.353109 9.431293 6.924344 10.208833 11.212202 9.122064 10.482658 8.484493 11.305754 6.158737 6.954887 12.271359 13.428243 4.912942 2.896050 1.101355 2.170082 8.899071 8.375986 7.142494 6.501802 8.996605 10.214865 10.785965 8.863574 9.017581 12.170855 5.155539 6.186246 6.832573 6.687492 6.516593 11.182468 13.993732 13.156565 14.145834 0.000000 6.661181 4.676980 2.483885 8.448461 9.705436 11.915770 2.661350 3.190981 4.077913 2.749765 8.781928 7.651281 9.142312 6.305821 9.729339 10.890953 9.060719 10.344445 8.415172 11.137699 5.220875 6.957239 11.936494 13.217511 4.916986 2.900225 1.101409 2.169905 8.036745 7.621698 6.601555 6.128615 9.130241 10.114035 10.771753 8.592833 9.096272 12.093976 4.261112 5.181845 5.709018 6.950969 6.312837 10.588811 13.766568 13.090851 13.898604 1.776833 0.000000 10.051571 7.740118 4.740920 11.766910 12.360866 14.357882 0.995789 2.417618 7.439916 6.060591 11.832413 10.763738 12.298906 9.315279 12.566526 13.673444 12.390395 13.407241 11.839852 14.037935 8.293159 10.341939 14.525883 15.761593 8.268791 5.999110 3.256061 1.969779 11.019342 10.918844 9.309297 9.218310 12.311653 13.473725 13.871922 12.109163 12.469387 14.938463 7.241538 8.494916 8.564156 10.155960 9.746069 13.108559 16.460278 15.559821 16.312949 3.581875 3.579274 0.000000 0.2133982 0.0481627 0.0407091 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= 312 314 315 317 318 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 25200 NPrTT= 124902 LenC2= 17727 LenP2D= 51565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 3.31D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 312 314 314 317 320 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2376.49863466991 -2376.21105782871 0.287576841204 -2376.85505629142 -0.643998462717 -2376.67538449201 0.179671799411 -2377.05367670862 -0.378292216613 -2377.10340839793 -0.049731689310 -2377.11230089566 -0.008892497728 -2377.11371599346 -0.001415097802 -2377.11396901551 -0.000253022045 -2377.11398386073 -0.000014845222 -2377.11412932876 -0.000145468027 -2377.11413420807 -0.000004879311 -2377.11413181544 0.000002392624 -2377.11413763201 -0.000005816567 -2377.11413799752 -0.000000365510 -2377.11413800956 -0.000000012035 -2377.11413801015 -0.000000000594 -2377.11413801022 -0.000000000069 -2377.11413801024 -0.000000000018 -2377.11413801 19 2.370917531089e+03 -1.162911376336e+04 3.867229184935e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386138 IEndB= 386138 NGot= 402653184 MDV= 402405139 LenX= 402405139 LenY= 402283594 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. 8.58058955e-01 1.10782718e+00 -8.51540988e-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 50 16 16 16 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.015831024 0.032377951 0.002525377 -0.055889668 0.057064599 0.012116475 -0.040291736 0.018263250 0.002268179 -0.018224163 -0.009642929 0.026146308 -0.037808916 0.018113819 0.025922660 -0.004405763 -0.047117826 0.026052345 0.022385524 -0.015793159 0.010433300 -0.040639677 0.006970235 -0.011994377 0.020470574 -0.025119631 -0.005455568 0.012923126 -0.026325939 -0.004198828 -0.018050563 -0.001321523 0.022915278 -0.001064263 0.003031770 0.008649496 0.008903797 -0.000881155 -0.008027812 0.000343260 -0.008895512 0.000356438 -0.002155380 -0.004664790 0.006274091 0.026928056 -0.007642712 -0.021522354 -0.008019690 0.022595361 -0.014643102 0.024061587 -0.001014969 -0.020589228 -0.003256439 0.005942340 0.008313150 -0.004030340 0.022086355 -0.003173680 -0.005108283 0.000633074 -0.000176093 0.019263782 -0.012540527 -0.000943075 0.014643075 0.025898883 -0.022927159 -0.003114795 -0.006433562 0.003253815 0.047045763 0.021910932 -0.001277505 -0.005462880 -0.039391511 -0.003733340 0.016797086 -0.021857497 0.006932041 0.011339945 0.013764586 0.000327051 0.000741813 -0.007586589 0.000050200 -0.002119335 0.007229438 -0.000300245 0.003059910 -0.005355341 -0.003553157 -0.001793723 0.006426809 -0.004937740 0.003887122 -0.005828734 -0.005218472 0.005848445 0.006224779 -0.002830572 -0.001486252 0.005707048 -0.000719381 0.000114408 0.004536546 0.004600578 0.001175332 0.005034510 -0.004857639 0.004635102 -0.003590905 -0.002614603 -0.006801870 -0.001142429 -0.001957946 -0.002091476 0.006097568 0.005018810 0.001804537 -0.004613698 0.005561342 -0.002829114 -0.004163347 -0.003317850 0.001242662 -0.006495911 0.001212709 0.024022907 -0.024679693 -0.016085238 0.004212313 0.007509960 -0.001776181 0.000393881 0.005977908 -0.006562090 0.000482115 -0.004643847 0.001113357 0.006451168 0.001204251 -0.003228117 0.007094457 -0.001557143 -0.001600589 -0.009796397 -0.006301094 -0.001821059 0.057064599 0.015479186 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2377.16515994383 -2377.16521516750 -0.000055223678 -2377.16541228784 -0.000197120341 -2377.16541416441 -0.000001876567 -2377.16541340117 0.000000763246 -2377.16541979882 -0.000006397654 -2377.16542011266 -0.000000313840 -2377.16542012902 -0.000000016357 -2377.16542012965 -0.000000000633 -2377.16542012985 -0.000000000197 -2377.16542012997 -0.000000000127 -2377.16542013 11 2.368524150010e+03 -1.139532730337e+04 3.751921401889e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386138 IEndB= 386138 NGot= 402653184 MDV= 402405139 LenX= 402405139 LenY= 402283594 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. (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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2.817936 2.874881 2.852670 3.032379 2.961752 3.119844 3.168962 2.905283 2.787245 2.942237 2.907487 4.171116 3.201408 4.623426 5.128823 5.235365 5.200204 5.354008 13.838816 13.890642 13.833657 13.837660 13.869571 13.881289 13.887520 13.884693 13.870459 29.724178 29.798049 29.827114 57.410676 57.403151 57.401025 57.405307 57.407536 57.412925 57.408335 57.397072 57.389094 57.408034 57.404462 57.395600 57.380004 57.393664 57.385959 57.385767 57.399952 57.385981 80.091535 80.044664 105.854735 105.844100 105.843887 105.844594 105.843283 495.138884 495.312064 495.355398 2.368524150010D+03 PT14622.100S Sun Jul 2 18:31:04 2017 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 50 S S S O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.332871 0.462502 0.382315 -0.244611 -0.392705 -0.286099 -0.391319 -0.207511 0.002364 -0.025717 0.202305 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0.25450 0.50513 0.23019 0.49823 0.17852 0.49827 0.17836 0.47017 0.14039 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 50 S S S O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.279089 0.314329 0.335439 -0.265523 -0.400875 -0.326924 -0.407068 -0.215442 -0.019578 -0.023685 0.182489 -0.481841 0.242670 -0.369912 0.012915 0.156113 -0.290747 -0.393596 -0.386880 -0.360756 -0.688842 -0.637965 0.193929 -0.785200 -0.422375 -0.434848 -0.686140 0.225556 0.238076 0.207125 0.220066 0.212616 0.211228 0.225178 0.247139 0.240503 0.213502 0.239797 0.224471 0.206376 0.210071 0.273082 0.323726 0.380586 0.240429 0.240952 0.264684 0.323252 0.323372 0.389438 0.00000 9.41344280e-01 1.29419836e+00 -1.45382521e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3927 3.2895 -3.6953 5.4955 -190.8934 -176.8549 -186.1446 35.7583 -14.1269 -0.1220 -6.2624 7.7761 -1.5136 35.7583 -14.1269 -0.1220 588.3312 -170.0511 -54.8821 -16.9188 -114.3442 -162.3199 112.4829 -60.2189 -37.8153 3.3933 -27228.6777 -5455.9815 -892.1671 2233.9741 43.9479 1714.4713 203.3739 295.2487 209.2114 -4722.8437 -4407.7055 -1088.3648 292.8933 14.1099 328.2531 0 -2377.1654201 8.225E-9 2.159E-5 -4.6559526,5.7813074,-1.1253548,26.5854067,-10.5029913,-0.0907202 C01 [X(C18H22N2O5S3)] 0.9413443 1.2941984 -1.4538252 @ 0.000021628 -0.000009128 -0.000012903 0.000011967 -0.000029428 -0.000047452 0.000013468 -0.000048186 -0.000010522 -0.000004080 0.000040704 -0.000059531 -0.000037879 0.000008165 0.000001137 -0.000013791 0.000001643 0.000023950 -0.000023848 0.000037426 0.000018705 -0.000006030 -0.000000193 0.000011844 -0.000022227 0.000001586 -0.000021802 0.000040449 -0.000032238 -0.000035338 0.000004194 0.000023036 0.000004597 0.000009316 0.000004072 -0.000006935 -0.000008498 -0.000015014 0.000036784 -0.000007345 -0.000009512 -0.000000668 -0.000034942 0.000010620 -0.000010796 0.000043906 -0.000015502 -0.000011330 -0.000000279 -0.000038196 0.000043568 0.000025831 -0.000003652 -0.000010157 -0.000001270 -0.000002668 -0.000000197 -0.000006829 0.000021696 0.000005823 0.000004282 -0.000003381 0.000008529 -0.000016942 0.000024870 0.000014146 -0.000057658 0.000007079 -0.000061685 0.000026283 0.000017728 0.000023982 -0.000008909 -0.000020937 0.000049669 -0.000036973 0.000073594 0.000065649 -0.000016010 0.000029250 0.000014446 0.000035602 -0.000054998 -0.000038032 -0.000004324 0.000001449 0.000008288 0.000002092 -0.000005482 -0.000011962 0.000005572 0.000003798 0.000002473 -0.000001290 -0.000006628 0.000009840 -0.000004122 0.000001854 -0.000001179 -0.000003405 0.000006222 -0.000006343 -0.000007479 0.000002527 0.000004184 -0.000004889 0.000002434 -0.000002703 0.000002817 -0.000006629 0.000000986 -0.000002315 -0.000000026 -0.000000398 0.000002271 0.000004961 0.000002594 0.000000675 -0.000005771 -0.000004087 0.000002594 0.000002279 -0.000008349 0.000000452 0.000002676 0.000000263 0.000002070 0.000002191 0.000000990 0.000065116 -0.000023467 0.000008216 0.000007993 -0.000002021 -0.000008135 -0.000008807 0.000002105 0.000008453 0.000001971 0.000011227 0.000000342 -0.000000351 -0.000001812 0.000000278 -0.000000898 -0.000007053 0.000002083 0.000010844 -0.000003271 -0.000001315 420.39799999999974 AuxInfo=1/0/N:21,24,14,19,12,20,18,17,22,27,23,16,11,13,28,15,25,26,9,10,6,7,8,5,4,1,3,2/CRV:6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.1,23.1/rA:50SSSOOO1OO1N2N2C3CC3CC3C3CC3CC3CCC3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s11;s4s11;s12;s5s11;s15;s4;s13;s17;s16s18;s14;s1s19;s6s16;s23;s1s2s9;s2s3s10;s3;s7s8s27;s12;s12;s14;s14;s17;s17;s18;s19;s19;s20;s21;s21;s21;s22;s22;s5;s24;s24;s24;s27;s27;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000128491 EM64L-G09RevD.01 2-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H22N2O5S3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 420.39799999999974 0 1 AuxInfo=1/0/N:21,24,14,19,12,20,18,17,22,27,23,16,11,13,28,15,25,26,9,10,6,7,8,5,4,1,3,2/CRV:6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.1,23.1/rA:50SSSOOO1OO1N2N2C3CC3CC3C3CC3CC3CCC3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s11;s4s11;s12;s5s11;s15;s4;s13;s17;s16s18;s14;s1s19;s6s16;s23;s1s2s9;s2s3s10;s3;s7s8s27;s12;s12;s14;s14;s17;s17;s18;s19;s19;s20;s21;s21;s21;s22;s22;s5;s24;s24;s24;s27;s27;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31684.inp" -scrdir="/scratch/" chk=000128491-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 000128491 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 32 32 32 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000275 0.000063 0.066418 0.024339 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.407115e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2897.7162921482 348 796 348 116 116 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 50 50 50 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 0 420.39799999999974 AuxInfo=1/0/N:21,24,14,19,12,20,18,17,22,27,23,16,11,13,28,15,25,26,9,10,6,7,8,5,4,1,3,2/CRV:6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.1,23.1/rA:50SSSOOO1OO1N2N2C3CC3CC3C3CC3CC3CCC3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s11;s4s11;s12;s5s11;s15;s4;s13;s17;s16s18;s14;s1s19;s6s16;s23;s1s2s9;s2s3s10;s3;s7s8s27;s12;s12;s14;s14;s17;s17;s18;s19;s19;s20;s21;s21;s21;s22;s22;s5;s24;s24;s24;s27;s27;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.142938 0.000000 5.968896 3.143013 0.000000 4.628078 7.177565 9.061954 0.000000 8.853361 10.541185 11.326287 4.771391 0.000000 10.829858 12.745625 13.565844 6.409015 2.514396 0.000000 9.110831 6.916360 4.041883 10.780474 11.503131 13.522098 0.000000 8.876313 6.118371 2.977512 11.455622 12.876123 15.048965 2.327874 0.000000 2.784950 2.688116 4.028882 5.123675 8.129605 10.240047 6.468304 6.618932 0.000000 4.023468 2.686127 2.789254 6.373106 8.824884 10.983811 5.102367 5.218480 1.414366 0.000000 6.641519 8.691995 9.974430 2.374927 2.396474 4.250228 10.892095 11.951966 6.358749 7.316320 0.000000 6.169939 7.825932 8.920607 2.801151 2.846346 5.202308 9.839421 10.830894 5.594730 6.411070 1.515598 0.000000 5.986630 8.406421 10.035459 1.400358 3.675471 5.054719 11.327548 12.236355 6.160990 7.301370 1.417775 2.561148 0.000000 5.819768 7.022501 7.737274 3.363394 3.615229 5.906761 8.385343 9.493140 4.595243 5.220085 2.553402 1.556656 3.352279 0.000000 8.034399 10.026304 11.118518 3.672353 1.375622 2.830103 11.658528 12.908145 7.609651 8.477920 1.420184 2.554766 2.425384 3.455286 0.000000 8.768929 10.985068 12.203914 4.231749 2.451761 2.395209 12.759015 14.040666 8.545066 9.490385 2.504697 3.895478 2.832734 4.713261 1.449206 0.000000 4.212693 7.113274 9.330585 1.473878 6.111972 7.479093 11.394999 11.898000 5.324848 6.690908 3.739895 4.269976 2.478817 4.674819 4.902551 5.152086 0.000000 6.898970 9.491359 11.194152 2.482916 4.212392 4.855293 12.435912 13.398931 7.249627 8.423757 2.493089 3.884723 1.427793 4.621213 2.836819 2.460146 2.893691 0.000000 2.800612 5.845663 8.343946 2.409682 7.156900 8.790634 10.852524 11.076342 4.480350 5.890743 4.766988 4.859035 3.737543 5.063259 6.080680 6.536905 1.534082 4.395936 0.000000 8.232643 10.705849 12.202023 3.737447 3.728374 3.700229 13.091301 14.235238 8.350113 9.430345 2.866209 4.381493 2.436028 5.159024 2.465017 1.423541 4.291190 1.398296 5.786149 0.000000 5.798876 6.377839 6.762572 4.452344 4.718334 7.139671 7.392181 8.393146 4.239538 4.561574 3.922425 2.572098 4.718223 1.542687 4.815636 6.159191 5.683070 6.064559 5.704815 6.657029 0.000000 1.907288 4.599572 6.895016 2.880076 7.213357 9.041656 9.355769 9.586714 2.972591 4.385367 4.938624 4.728303 4.178997 4.462309 6.289351 6.929376 2.533612 5.048741 1.536150 6.364023 4.888793 0.000000 10.215253 12.351415 13.405191 5.695099 2.864397 1.296755 13.647950 15.076092 9.860104 10.726275 3.828134 5.068108 4.296914 5.823444 2.514841 1.464650 6.594345 3.812075 7.997252 2.531965 7.207078 8.371793 0.000000 11.173820 13.462445 14.615524 6.653695 4.382341 2.420710 14.881012 16.324767 10.973076 11.892227 5.104941 6.456473 5.271461 7.184721 3.916762 2.600956 7.311902 4.419266 8.800462 3.021034 8.621606 9.293950 1.517965 0.000000 1.793106 1.842380 4.234736 5.388308 8.930680 11.046864 7.336927 7.101418 1.330583 2.290980 6.973744 6.249397 6.607129 5.502166 8.313686 9.205308 5.335646 7.660254 4.174583 8.878812 5.151321 2.814014 10.587368 11.659404 0.000000 4.228719 1.837678 1.798657 7.350087 10.013799 12.227159 5.132815 4.647631 2.291605 1.330954 8.451029 7.491019 8.388269 6.399381 9.665642 10.695827 7.551153 9.523185 6.547504 10.594588 5.610679 5.098982 11.963154 13.134069 2.459815 0.000000 6.818444 4.542137 1.892191 9.030109 10.580130 12.733228 2.378983 2.477417 4.308607 2.896216 9.542691 8.492851 9.785155 7.128036 10.520394 11.616579 9.498131 10.928181 8.775786 11.769958 6.154140 7.272252 12.688371 13.914933 5.028501 2.755012 0.000000 8.286564 5.809373 2.771635 10.495625 11.742927 13.871175 1.397524 1.247633 5.821278 4.407768 10.879745 9.792839 11.200474 8.405220 11.787671 12.904339 11.000026 12.345021 10.288793 13.129991 7.360107 8.786287 13.908263 15.148935 6.493542 4.125746 1.514087 0.000000 7.118276 8.585213 9.478361 3.825888 2.425227 4.910836 10.137659 11.207873 6.432044 7.114004 2.146053 1.104096 3.422023 2.180064 2.657885 4.092942 5.297568 4.618870 5.885835 4.863246 2.816219 5.777380 5.034141 6.506245 7.112843 8.165638 8.958535 10.170622 0.000000 5.473420 7.254285 8.636347 2.493587 3.802799 6.095783 9.983419 10.745215 5.269173 6.188768 2.155625 1.105751 2.734392 2.177226 3.386617 4.611318 3.877181 4.133301 4.219047 4.872990 2.771161 4.197343 5.869830 7.193870 5.715888 7.142277 8.438750 9.785282 1.791221 0.000000 6.758298 7.841814 8.262944 4.082389 3.206251 5.333913 8.411730 9.759893 5.314478 5.794434 2.796103 2.182025 3.748511 1.106922 3.262890 4.456261 5.372324 4.814203 5.935104 5.087331 2.184403 5.327073 5.373472 6.735770 6.346039 7.039638 7.423983 8.609093 2.503706 3.086294 0.000000 5.019211 6.396761 7.322322 2.848210 4.315890 6.397949 8.252957 9.262412 3.853370 4.643893 2.770482 2.188301 3.090985 1.107489 3.839666 4.884784 3.952630 4.297147 4.283574 5.039358 2.178643 3.554419 6.111920 7.344969 4.759113 5.860005 6.821470 8.184122 3.092024 2.539416 1.779339 0.000000 4.555548 7.344073 9.423960 2.121273 6.333404 7.492399 11.318135 11.914724 5.411193 6.738533 4.064941 4.751079 2.762879 4.920221 5.079184 5.149918 1.109451 2.845223 2.195879 4.172314 6.041775 2.800248 6.537197 7.130423 5.541720 7.665372 9.493371 10.982031 5.809140 4.571427 5.452908 4.066570 0.000000 4.983962 7.999409 10.343543 2.125110 6.397613 7.546710 12.479021 12.952259 6.367318 7.745706 4.115077 4.819719 2.792080 5.485925 5.133578 5.192935 1.108251 2.855102 2.183356 4.195919 6.525941 3.498133 6.582475 7.165615 6.275470 8.556788 10.567154 12.070820 5.748667 4.384309 6.160159 4.887007 1.806320 0.000000 6.733105 9.504018 11.411385 2.762207 5.305201 5.820072 12.889270 13.739111 7.400552 8.653123 3.481765 4.761856 2.201754 5.409881 3.929637 3.445834 2.573947 1.092819 4.099314 2.160214 6.803840 4.934434 4.690125 5.045009 7.676425 9.690344 11.272074 12.721773 5.578208 4.850688 5.682444 4.917614 2.358602 2.329400 0.000000 2.966699 5.923360 8.502284 2.652050 7.198495 8.955583 11.133357 11.263966 4.815236 6.181336 4.862187 4.779772 3.990559 5.192751 6.209382 6.780991 2.163269 4.788892 1.105256 6.140918 5.669943 2.177397 8.235620 9.113950 4.388613 6.737464 9.025578 10.522688 5.701847 3.943681 6.164067 4.597930 3.098110 2.491763 4.603531 0.000000 2.971261 6.097541 8.781223 3.367915 8.137738 9.624140 11.489047 11.588263 5.050816 6.456429 5.741685 5.942372 4.592165 6.124440 6.995893 7.303081 2.151033 5.003023 1.107630 6.398034 6.766958 2.191368 8.743289 9.413745 4.558618 6.993706 9.349895 10.858350 6.972193 5.314299 6.958362 5.288317 2.521087 2.485712 4.483056 1.786505 0.000000 9.003391 11.566087 13.115404 4.631437 4.624801 4.051216 13.993821 15.157531 9.229348 10.330783 3.960962 5.476196 3.428019 6.214693 3.461413 2.181570 4.938264 2.155482 6.469358 1.094772 7.726348 7.135827 2.763400 2.652208 9.727346 11.493306 12.686292 14.046870 5.939416 5.946905 6.092868 6.039858 4.693056 4.705629 2.474397 6.881325 6.944661 0.000000 5.882064 6.020219 5.990450 5.127278 5.476724 7.790865 6.333185 7.442810 3.846051 3.881868 4.742107 3.535841 5.441090 2.197074 5.581967 6.855686 6.228104 6.722298 6.156727 7.319025 1.105092 5.110785 7.866049 9.242164 4.931184 4.980952 5.189571 6.362941 3.829591 3.785494 2.538429 2.514850 6.445793 7.166579 7.407575 6.247444 7.156185 8.352604 0.000000 5.046529 5.657484 6.380848 4.271819 5.370388 7.828380 7.584119 8.281919 3.796470 4.241351 4.227390 2.829524 4.822475 2.197069 5.319296 6.645011 5.393335 6.230344 5.168459 6.995494 1.106730 4.373638 7.802032 9.193883 4.484795 5.132957 6.079003 7.350234 3.184774 2.573514 3.109421 2.545836 5.897063 6.211244 6.866315 4.987668 6.217200 8.069775 1.783841 0.000000 6.784547 7.246654 7.424504 5.193099 4.538915 6.995674 7.727577 8.810691 5.266304 5.463126 4.260359 2.842858 5.284054 2.198473 4.933129 6.349896 6.520688 6.612590 6.615989 7.044181 1.106384 5.912772 7.249633 8.726240 6.141049 6.434544 6.724654 7.795006 2.638084 3.137104 2.543706 3.106106 6.937170 7.273578 7.448152 6.477358 7.701252 8.123135 1.791043 1.788759 0.000000 2.468495 4.825983 6.905179 3.308450 7.448977 9.118444 9.170334 9.501521 3.001222 4.343246 5.238160 5.189224 4.416709 4.717729 6.485179 6.999909 2.826725 5.101517 2.209847 6.366240 5.273318 1.102153 8.400522 9.234245 3.057092 5.146473 7.162246 8.662304 6.271678 4.861456 5.414508 3.674482 2.641726 3.846938 4.912124 3.114078 2.568229 7.056328 5.330244 4.943345 6.347840 0.000000 2.466008 4.619261 6.573855 2.581166 6.424119 8.422255 8.757174 9.133533 2.626678 3.960308 4.268258 3.818741 3.795177 3.454632 5.640253 6.463408 2.832797 4.896573 2.198539 6.114569 3.794481 1.099008 7.881412 8.937283 2.820779 4.820761 6.768099 8.271239 4.833064 3.316083 4.380013 2.626022 3.203294 3.839077 5.023484 2.530202 3.115607 6.999291 4.066471 3.290213 4.814678 1.793520 0.000000 9.806312 11.535764 12.271694 5.592430 1.042236 1.559607 12.271939 13.739195 9.081985 9.764428 3.248183 3.877692 4.374209 4.587036 1.948825 2.420190 6.850935 4.625276 7.999408 3.834620 5.699368 8.114323 2.254830 3.720960 9.905795 10.977764 11.455851 12.584231 3.445161 4.818194 4.055503 5.239147 6.993957 7.055998 5.698186 8.079305 8.936010 4.546930 6.399535 6.394666 5.477525 8.289107 7.371478 0.000000 11.212180 13.674362 15.038131 6.651874 4.896727 3.160749 15.556858 16.893660 11.281070 12.289951 5.330806 6.738149 5.318955 7.629953 4.278720 2.916837 7.187460 4.335535 8.691156 3.004176 9.068285 9.358616 2.177886 1.105358 11.857400 13.489519 14.458954 15.744090 6.824155 7.339268 7.321620 7.750177 7.077204 6.876161 4.826377 8.947439 9.237085 2.446936 9.763899 9.530266 9.199588 9.361768 9.080253 4.334673 0.000000 11.024542 13.305983 14.438311 6.661760 4.889942 3.153483 14.677359 16.138304 10.783433 11.699348 5.334335 6.729728 5.327036 7.276515 4.278898 2.920950 7.183647 4.347147 8.687247 3.015869 8.766820 9.121212 2.176577 1.105421 11.491157 12.956334 13.720114 14.954749 6.923691 7.481786 6.791307 7.294772 6.838082 7.098781 4.840854 9.128519 9.231595 2.463263 9.288685 9.360591 8.982661 8.934555 8.839446 4.326977 1.783584 0.000000 12.183591 14.388032 15.411456 7.660025 4.846498 2.490721 15.461834 16.997885 11.866318 12.723913 5.951836 7.209132 6.265277 7.911812 4.656728 3.491929 8.380143 5.492399 9.855335 4.095707 9.293156 10.308151 2.141962 1.100263 12.603033 13.983028 14.623515 15.805463 7.129312 8.001311 7.371967 8.163057 8.207253 8.244938 6.143707 10.145046 10.493531 3.747388 9.898039 9.928362 9.299156 10.249030 9.901573 4.009122 1.796268 1.795786 0.000000 6.662540 4.680836 2.484015 8.722201 10.343554 12.375710 2.663616 3.189711 4.065409 2.733535 9.265294 8.353109 9.431294 6.924344 10.208833 11.212203 9.122064 10.482658 8.484493 11.305754 6.158737 6.954887 12.271360 13.428243 4.912942 2.896050 1.101356 2.170082 8.899072 8.375985 7.142494 6.501802 8.996605 10.214865 10.785966 8.863574 9.017581 12.170855 5.155540 6.186246 6.832574 6.687492 6.516593 11.182469 13.993732 13.156565 14.145834 0.000000 6.661180 4.676980 2.483885 8.448462 9.705437 11.915769 2.661350 3.190982 4.077913 2.749765 8.781928 7.651281 9.142312 6.305821 9.729339 10.890954 9.060719 10.344444 8.415171 11.137699 5.220874 6.957239 11.936494 13.217511 4.916986 2.900225 1.101409 2.169905 8.036745 7.621698 6.601555 6.128614 9.130240 10.114035 10.771753 8.592832 9.096271 12.093976 4.261112 5.181845 5.709018 6.950969 6.312836 10.588812 13.766568 13.090851 13.898604 1.776833 0.000000 10.051571 7.740118 4.740921 11.766910 12.360866 14.357882 0.995789 2.417619 7.439916 6.060591 11.832413 10.763739 12.298906 9.315279 12.566526 13.673444 12.390395 13.407241 11.839852 14.037935 8.293159 10.341939 14.525884 15.761593 8.268791 5.999111 3.256061 1.969780 11.019342 10.918844 9.309297 9.218310 12.311653 13.473725 13.871922 12.109163 12.469386 14.938463 7.241538 8.494916 8.564156 10.155960 9.746069 13.108559 16.460277 15.559820 16.312949 3.581875 3.579275 0.000000 C18H22N2O5S3 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 0 420.39799999999974 AuxInfo=1/0/N:21,24,14,19,12,20,18,17,22,27,23,16,11,13,28,15,25,26,9,10,6,7,8,5,4,1,3,2/CRV:6.3,7.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2,21.1,23.1/rA:50SSSOOO1OO1N2N2C3CC3CC3C3CC3CC3CCC3CC3C3CC3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;;s11;s4s11;s12;s5s11;s15;s4;s13;s17;s16s18;s14;s1s19;s6s16;s23;s1s2s9;s2s3s10;s3;s7s8s27;s12;s12;s14;s14;s17;s17;s18;s19;s19;s20;s21;s21;s21;s22;s22;s5;s24;s24;s24;s27;s27;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2133982 0.0481627 0.0407091 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= 25200 NPrTT= 124902 LenC2= 17727 LenP2D= 51565. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 3.31D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 319 319 319 320 320 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2376.57414708201 -2376.11800281011 0.456144271908 -2376.86006683418 -0.742064024070 -2376.78124362683 0.078823207345 -2377.08542068338 -0.304177056548 -2377.14406755636 -0.058646872982 -2377.16203819486 -0.017970638501 -2377.16439447942 -0.002356284564 -2377.16519941849 -0.000804939065 -2377.16523586193 -0.000036443445 -2377.16530465896 -0.000068797027 -2377.16530586476 -0.000001205801 -2377.16530339648 0.000002468286 -2377.16531277431 -0.000009377832 -2377.16531356943 -0.000000795118 -2377.16531359955 -0.000000030127 -2377.16531360208 -0.000000002527 -2377.16531360228 -0.000000000198 -2377.16531360221 0.000000000074 -2377.16531360 19 2.368524574793e+03 -1.139532765737e+04 3.751921476830e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 386710 IEndB= 386710 NGot= 402653184 MDV= 402404567 LenX= 402404567 LenY= 402283022 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 402652332 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= 580000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.69D-14 1.00D-09 XBig12= 7.73D+02 1.35D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.69D-14 1.00D-09 XBig12= 4.37D+02 4.86D+00. 150 vectors produced by pass 2 Test12= 2.69D-14 1.00D-09 XBig12= 2.80D+00 2.95D-01. 150 vectors produced by pass 3 Test12= 2.69D-14 1.00D-09 XBig12= 3.04D-03 6.78D-03. 113 vectors produced by pass 4 Test12= 2.69D-14 1.00D-09 XBig12= 9.31D-07 7.65D-05. 18 vectors produced by pass 5 Test12= 2.69D-14 1.00D-09 XBig12= 7.13D-11 8.88D-07. 3 vectors produced by pass 6 Test12= 2.69D-14 1.00D-09 XBig12= 1.26D-14 9.77D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 734 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 302.05 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 412.999 3.876 324.662 -39.120 -2.581 168.498 684.148 -63.094 682.887 -97.937 -7.755 311.472 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9040.700S Sun Jul 2 19:09:01 2017 -88.14684 -88.13229 -88.12391 -18.83169 -18.80996 -18.79069 -18.77218 -18.76750 -14.05128 -14.05014 -10.06524 -10.00282 -10.00262 -10.00042 -9.98192 -9.97934 -9.97731 -9.96505 -9.94670 -9.93187 -9.92807 -9.92319 -9.91817 -9.91531 -9.90778 -9.88504 -9.88029 -9.86852 -7.74758 -7.73281 -7.72497 -5.76929 -5.76577 -5.75850 -5.75647 -5.75099 -5.74859 -5.74271 -5.74157 -5.73426 -1.03976 -0.98749 -0.97449 -0.96448 -0.96113 -0.94208 -0.80881 -0.79129 -0.77666 -0.75402 -0.74395 -0.72813 -0.70706 -0.69918 -0.67500 -0.67310 -0.66661 -0.63515 -0.60656 -0.58429 -0.57579 -0.56444 -0.55122 -0.54164 -0.52464 -0.50535 -0.50372 -0.49622 -0.47637 -0.46446 -0.45240 -0.45146 -0.44854 -0.43835 -0.43107 -0.42609 -0.41926 -0.40777 -0.40409 -0.40260 -0.39553 -0.39398 -0.39001 -0.37948 -0.37776 -0.37561 -0.37430 -0.36518 -0.35817 -0.35656 -0.35122 -0.35021 -0.34330 -0.33988 -0.33302 -0.32385 -0.31717 -0.31603 -0.31182 -0.30825 -0.30444 -0.30102 -0.29744 -0.28590 -0.27995 -0.27845 -0.27792 -0.27261 -0.26875 -0.25618 -0.23939 -0.23800 -0.21849 -0.21139 -0.20791 -0.19988 -0.09758 -0.07925 -0.07216 -0.05217 -0.04360 -0.03693 -0.03170 -0.02833 -0.02003 -0.00504 0.00798 0.03343 0.03463 0.06821 0.07914 0.08029 0.08562 0.09388 0.09542 0.09934 0.10227 0.11347 0.11886 0.12067 0.13042 0.13274 0.13329 0.13721 0.14302 0.14597 0.14868 0.15827 0.16308 0.16619 0.16811 0.16880 0.17044 0.17444 0.17915 0.18956 0.19575 0.19883 0.20353 0.20824 0.21175 0.21541 0.21999 0.22974 0.23258 0.23958 0.24050 0.24885 0.25247 0.25364 0.25636 0.25940 0.26240 0.27026 0.27331 0.27907 0.28240 0.28425 0.28763 0.28957 0.30530 0.30551 0.30883 0.31198 0.31681 0.32251 0.33071 0.33513 0.34024 0.34440 0.34604 0.35621 0.35964 0.36064 0.36620 0.36977 0.37295 0.38291 0.38540 0.39105 0.39528 0.40068 0.40678 0.41085 0.42113 0.42397 0.43224 0.43910 0.44101 0.44547 0.46123 0.46787 0.47122 0.47567 0.48317 0.49080 0.49243 0.49704 0.51965 0.53095 0.53580 0.54091 0.54572 0.55136 0.55704 0.56892 0.57106 0.57397 0.57938 0.58330 0.59175 0.59660 0.60055 0.60796 0.61345 0.61776 0.63476 0.64246 0.64689 0.65754 0.68535 0.68935 0.70407 0.72148 0.72694 0.73491 0.73796 0.75712 0.76256 0.77156 0.77504 0.79423 0.79732 0.80758 0.82545 0.83172 0.84072 0.86222 0.87321 0.89044 0.89687 0.89921 0.90568 0.91571 0.93946 0.94496 0.96819 0.97016 0.98232 0.99603 1.01340 1.01822 1.02380 1.04204 1.04240 1.04877 1.05573 1.06132 1.06763 1.07078 1.08466 1.08957 1.11254 1.11450 1.12141 1.13751 1.14731 1.16609 1.17838 1.18691 1.20954 1.21774 1.22045 1.24358 1.24923 1.27787 1.29205 1.32032 1.33583 1.37982 1.42557 1.50058 1.52860 1.55387 1.63513 1.64237 1.74672 1.81900 5.05842 5.06054 5.08991 5.10135 5.10865 5.11897 5.13800 5.20117 5.24718 7.31271 7.44219 7.48521 22.29852 22.36040 22.38981 22.39963 22.47549 22.50544 22.55545 22.56324 22.56923 22.57099 22.59881 22.62017 22.63594 22.66500 22.68158 22.69148 22.74235 22.79067 31.41845 31.52797 41.42768 41.49256 41.52876 41.54112 41.56761 191.55299 191.70409 191.75679 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 50 S S S O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.279050 0.314242 0.335373 -0.265576 -0.400858 -0.326888 -0.407091 -0.215462 -0.019602 -0.023715 0.182886 -0.481965 0.242562 -0.369930 0.012675 0.155907 -0.290485 -0.393430 -0.387052 -0.360421 -0.688890 -0.637937 0.193842 -0.785267 -0.422275 -0.434679 -0.686192 0.225635 0.238034 0.207097 0.220051 0.212597 0.211151 0.225158 0.247057 0.240522 0.213526 0.239753 0.224496 0.206380 0.210080 0.273077 0.323739 0.380608 0.240464 0.240993 0.264697 0.323257 0.323375 0.389430 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S S O O O O O N N C C C C C C C C C C C C C C C C C C 0.279050 0.314242 0.335373 -0.265576 -0.020250 -0.326888 -0.017661 -0.215462 -0.019602 -0.023715 0.182886 -0.036834 0.242562 0.062719 0.012675 0.155907 0.145825 -0.146373 0.066996 -0.120668 -0.047934 -0.041122 0.193842 -0.039113 -0.422275 -0.434679 -0.039560 0.225635 0.00000 8.78861946e-01 1.49759362e+00 -1.28831563e+00 4.12999069e+02 3.87580694e+00 3.24662443e+02 -3.91203456e+01 -2.58119946e+00 1.68497746e+02 -7.6213 -2.9622 -2.7166 -1.3341 0.0007 0.0011 0.0015 9.9377 12.3788 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -3.3821 9.8988 12.3278 26.6119 29.2202 33.7971 37.9829 43.1560 59.2946 63.0864 78.3080 81.5456 90.3904 99.8167 103.0393 111.2202 117.7773 128.1493 139.7228 166.4420 185.0347 199.2877 219.4369 224.4609 235.9091 254.6796 276.6585 279.3912 291.5911 295.1714 314.0586 344.2676 357.6061 377.3362 390.5625 397.9888 419.0146 467.2041 492.7519 498.5890 512.4865 522.4860 544.6055 551.6150 555.4035 563.6335 590.6837 595.5794 616.3218 628.9045 643.8153 653.8090 676.0049 691.7859 711.5668 739.4554 743.2578 774.8861 782.3781 785.9878 846.2290 872.8430 873.6825 879.9087 900.6862 905.5047 907.6459 923.0712 932.0731 948.6552 964.4952 973.1674 1001.9593 1002.8310 1028.6749 1033.5257 1051.4168 1051.5963 1061.9157 1091.9735 1093.6338 1116.8627 1130.9332 1137.7214 1162.4197 1193.3044 1216.8599 1223.9940 1231.0069 1233.8709 1261.3850 1264.8827 1283.0661 1284.3170 1291.5782 1322.4205 1329.6989 1335.2923 1336.8464 1358.4610 1364.4650 1367.2627 1375.0505 1384.8095 1389.5382 1410.4609 1411.3359 1417.9390 1447.4426 1450.7645 1461.2361 1461.8676 1463.6061 1470.5709 1473.4051 1476.6070 1484.4765 1485.1666 1556.5065 1579.9229 1633.7296 1669.2600 2678.7023 2960.7791 2972.0849 2984.6878 2991.3050 3000.5417 3006.2419 3026.6692 3030.6405 3047.4183 3052.5721 3064.7314 3065.9754 3075.0217 3075.3377 3079.3335 3119.3944 3126.9555 3138.6502 3146.8959 3173.4258 3518.7299 5.2927 6.0072 8.0630 7.9392 8.6661 4.3631 10.1797 4.9628 4.2307 4.4881 2.8626 1.6482 3.0154 4.4244 11.3105 7.0382 3.3523 1.3389 3.8362 7.5177 6.1275 6.3744 2.6116 3.4289 1.3193 3.0704 4.4635 3.4325 12.8966 8.8162 2.7877 4.6561 5.3498 11.0021 5.6550 10.4620 4.7409 5.6178 14.5132 1.7561 3.9157 12.5817 4.6010 13.1630 4.1265 5.2268 4.4917 13.2118 4.4585 1.3751 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