Gaussian 09 GINC-KIMIK2033 CBGUSER 000107627 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 402.27679999999975 0 1 AuxInfo=1/0/N:29,26,27,24,25,17,23,19,28,22,16,20,14,13,21,18,15,12,11,10,9,8,4,3,6,7,5,2,1/E:(2,3)(4,5)(25,26)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,15.3,16.3,19.2,20.2,21.2,25.1,26.1/rA:48SOOOOO1O1NN2N2N2NCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;;;;;s3;s4s13;s2s8s13;s2s14;s5s16;s8s10;s8s9;s9s18;s11s12s20;s1;s10s11;s22;s22;s24;s25;s26s27;s28;s13;s14;s15;s16;s17;s17;s3;s4;s19;s23;s24;s25;s12;s12;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28065.inp" -scrdir="/scratch/" chk=000107627.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000107627 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 32 16 16 16 16 16 16 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 2 2 2 2 2 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 (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 1 1 2 2 3 3 4 4 5 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 20 22 22 23 24 24 25 25 26 26 27 27 28 29 29 29 5 6 7 22 15 16 13 36 14 37 17 15 18 19 19 20 18 23 21 23 21 42 43 14 15 30 16 31 32 17 33 34 35 20 38 21 24 25 39 26 40 27 41 28 44 28 45 29 46 47 48 1.636 1.4499 1.4508 1.7651 1.4406 1.4464 1.413 0.9724 1.4276 0.9725 1.4168 1.4611 1.367 1.371 1.3166 1.3723 1.3414 1.3508 1.3549 1.3549 1.4056 1.0111 1.011 1.516 1.5211 1.0961 1.5255 1.0937 1.097 1.5223 1.0959 1.0954 1.0952 1.3857 1.0817 1.3913 1.3855 1.3854 1.0848 1.3949 1.0857 1.3949 1.0856 1.3947 1.0868 1.3949 1.0869 1.4915 1.0945 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A87 A88 5 5 5 6 6 7 15 13 14 1 15 15 18 19 18 21 21 21 42 3 3 3 14 14 15 4 4 4 13 13 16 2 2 2 8 8 13 2 2 2 14 14 17 5 5 5 16 16 34 8 8 10 8 8 9 9 9 18 11 11 12 1 1 24 10 10 11 22 22 26 22 22 27 24 24 28 25 25 28 26 26 27 28 28 28 46 46 47 1 1 1 1 1 1 2 3 4 5 8 8 8 9 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 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 6 7 22 7 22 22 16 36 37 17 18 19 19 20 23 23 42 43 43 14 15 30 15 30 30 13 16 31 16 31 31 8 13 32 13 32 32 14 17 33 17 33 33 16 34 35 34 35 35 10 20 20 9 38 38 18 21 21 12 20 20 24 25 25 11 39 39 26 40 40 27 41 41 28 44 44 28 45 45 27 29 29 46 47 48 47 48 48 109.0232 107.8483 104.2335 121.477 105.955 106.9886 108.8027 108.0217 107.3332 118.9419 126.9314 126.1105 106.9581 104.8493 110.4631 117.5041 120.3538 119.2259 120.4203 113.0573 111.8904 108.6516 101.4728 110.3668 111.305 109.4744 108.8094 107.8373 102.3085 113.4058 114.8226 109.7146 106.159 107.6825 114.0472 106.778 112.3032 106.4261 108.3778 106.601 112.9433 112.3321 109.8297 108.6691 108.368 109.4368 110.96 110.3384 109.0312 127.5213 105.2414 127.2374 112.216 122.6431 125.1401 110.7352 132.3912 116.8736 120.1967 119.0921 120.7112 119.2831 119.3421 121.3748 128.8298 115.6511 115.5192 119.3119 121.8448 118.8412 119.3023 121.8864 118.8086 120.0008 119.3123 120.6866 120.0086 119.3179 120.673 120.0016 120.0097 119.9886 110.065 111.1656 111.1342 108.6862 108.7036 106.985 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 6 7 22 5 5 6 6 7 7 16 16 16 15 15 15 36 36 36 37 37 37 1 1 1 18 18 18 19 19 19 15 15 19 19 15 15 18 18 20 20 19 19 23 23 18 18 23 23 21 21 42 42 43 43 3 3 3 15 15 15 30 30 30 3 3 3 14 14 14 30 30 30 4 4 4 13 13 13 31 31 31 2 2 2 14 14 14 33 33 33 8 8 10 10 9 9 18 18 1 1 25 25 1 1 24 24 22 22 40 40 22 22 41 41 24 24 44 44 25 25 45 45 26 26 26 27 27 27 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 5 5 5 22 22 22 22 22 22 15 15 15 16 16 16 13 13 13 14 14 14 17 17 17 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 20 20 18 18 23 23 21 21 23 23 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 17 17 17 24 25 24 25 24 25 8 13 32 14 17 33 14 15 30 13 16 31 16 34 35 2 13 32 2 13 32 10 20 10 20 9 38 9 38 8 38 18 21 8 20 11 39 12 20 10 39 11 20 11 20 4 16 31 4 16 31 4 16 31 2 8 32 2 8 32 2 8 32 2 17 33 2 17 33 2 17 33 5 34 35 5 34 35 5 34 35 9 21 9 21 11 12 11 12 26 40 26 40 27 41 27 41 28 44 28 44 28 45 28 45 27 29 27 29 26 29 26 29 46 47 48 46 47 48 67.2071 -66.5231 -179.9984 89.9989 -89.9934 -155.0233 24.9844 -24.0884 155.9193 -140.6065 -16.9305 103.5393 -7.4739 114.2748 -127.5577 53.8308 -59.9977 176.7112 -177.0495 -65.9915 59.1426 -179.9993 -59.3327 59.452 -147.0843 93.9932 -30.6585 32.8855 -86.037 149.3113 0.0265 -179.9728 -179.948 0.0527 179.9769 0.2816 -0.0483 -179.7436 0.0214 179.7077 0.0135 179.9773 179.9991 -0.0017 0.0064 179.9967 179.9379 -0.0171 0.003 -179.9873 179.9955 -0.0503 0.0504 -179.9954 -42.1335 -157.4227 78.3374 77.8569 -37.4324 -161.6723 -164.0564 80.6544 -43.5856 155.0514 -84.026 37.6216 34.2383 155.1609 -83.1915 -83.1698 37.7529 159.4004 -87.1307 154.0709 29.1724 28.6418 -90.1567 144.9448 151.9331 33.1347 -91.7638 61.8678 -57.1852 -178.1424 179.5267 60.4737 -60.4835 -54.2259 -173.2789 65.764 -0.0421 179.9879 179.9585 -0.0115 -179.9413 0.104 0.0208 -179.9339 -179.9811 -0.5197 0.011 179.4725 179.9853 0.5943 -0.0068 -179.3978 -0.0033 179.7772 -179.4811 0.2995 -0.0051 -179.7612 179.4048 -0.3513 -0.0083 -179.9727 -179.7858 0.2498 0.0126 179.9769 179.7653 -0.2703 -90.397 30.0794 149.1253 89.6387 -149.8849 -30.839 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 277 288 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 48 48 48 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= 23436 NPrTT= 119981 LenC2= 18062 LenP2D= 54022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 7.32D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 277 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00293 0.00511 0.00613 0.00756 0.00865 0.00915 0.01199 0.01434 0.01462 0.01618 0.01619 0.01636 0.01766 0.01802 0.02015 0.02147 0.02158 0.02163 0.02180 0.02195 0.02218 0.02225 0.02270 0.02279 0.02297 0.02328 0.02378 0.02543 0.03034 0.03273 0.03700 0.04415 0.04634 0.04872 0.05042 0.05225 0.05812 0.05901 0.06103 0.06430 0.06634 0.07157 0.07327 0.07387 0.07775 0.08508 0.09446 0.09807 0.10936 0.11389 0.11795 0.13526 0.14808 0.15879 0.15934 0.15971 0.15988 0.15999 0.15999 0.16000 0.16002 0.16004 0.16009 0.16071 0.16163 0.16391 0.16624 0.16927 0.18033 0.18675 0.20006 0.21845 0.22001 0.22250 0.22775 0.23297 0.23648 0.24234 0.24422 0.24924 0.24971 0.25011 0.25023 0.25129 0.25355 0.26723 0.27113 0.28392 0.29874 0.30146 0.30635 0.32640 0.33637 0.34044 0.34159 0.34206 0.34215 0.34253 0.34272 0.34298 0.34360 0.34514 0.35179 0.35207 0.35334 0.35443 0.35761 0.36565 0.37217 0.37944 0.39858 0.41009 0.42010 0.42497 0.42921 0.43828 0.44292 0.45718 0.45747 0.45812 0.45937 0.46420 0.46517 0.47144 0.47960 0.48681 0.50745 0.51518 0.51914 0.52694 0.52878 0.53221 0.54401 0.56317 0.57680 0.61471 0.70812 0.94798 RFO step: Lambda=-2.56031809D-07. 1 2 3 0.00196133 0.00000108 0.00000000 0.00000053 0.00000023 0.00000023 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 A87 A88 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 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 3.61219 3.07747 3.05156 3.53719 2.80792 2.82230 2.72302 1.88167 2.78138 1.86605 2.76941 2.73705 2.65335 2.66963 2.54081 2.66379 2.57531 2.58452 2.60109 2.58687 2.58745 1.92326 1.92310 2.93285 2.94269 2.08392 2.92733 2.09175 2.09175 2.90790 2.08971 2.09876 2.09389 2.68063 2.05937 2.69379 2.65355 2.65362 2.06746 2.66756 2.06790 2.66730 2.07055 2.68404 2.07055 2.68611 2.07061 2.86646 2.09241 2.08518 2.08544 1.84182 1.90439 1.72817 2.07290 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2.09391 2.68064 2.05942 2.69384 2.65354 2.65367 2.06746 2.66758 2.06793 2.66731 2.07061 2.68405 2.07054 2.68616 2.07062 2.86649 2.09241 2.08520 2.08546 1.84165 1.90530 1.72739 2.07240 1.97399 1.90838 1.89932 1.86799 1.93843 1.96742 2.16927 2.25319 1.86056 1.82305 1.94713 2.06570 2.09083 2.07743 2.11478 1.98240 1.99453 1.85863 1.77244 1.93611 1.92065 1.81173 1.96728 1.93396 1.81037 1.96224 1.96915 1.90094 1.82103 1.93299 2.01901 1.86507 1.92518 1.85470 1.92196 1.87395 1.94306 1.94591 1.92189 1.92721 1.91857 1.86415 1.92116 1.92548 1.90642 2.23849 1.83432 2.21037 1.96581 2.13285 2.18212 1.94093 2.31100 2.03123 2.07574 2.07480 2.13264 2.03727 2.07560 2.17024 2.23709 2.02753 2.01856 2.04581 2.10940 2.12797 2.04035 2.11758 2.12496 2.11567 2.07886 2.08865 2.12085 2.07437 2.08796 2.07337 2.10521 2.10438 1.93162 1.94827 1.94703 1.87319 1.87151 1.88885 0.26752 -1.97817 2.31191 2.14553 -1.00865 -2.19662 0.93238 0.15484 -2.99935 -2.60322 -0.43755 1.63374 0.03238 2.13884 -2.05184 0.68788 -1.33478 2.82409 2.97647 -1.35931 0.86623 -2.01751 0.10546 2.17176 -2.20629 2.03346 -0.11739 0.95692 -1.08651 3.04582 0.03041 -3.11328 -3.12869 0.01080 3.11842 -0.09425 -0.00453 3.06598 -0.00389 -3.07203 0.01107 -3.13918 3.14044 0.00137 0.00677 -3.13788 3.14087 -0.00199 -0.00656 3.13808 -3.13336 0.00955 -0.00967 3.13324 -0.72379 -2.78317 1.36732 1.42597 -0.63341 -2.76611 -2.81657 1.40724 -0.72546 2.80173 -1.39377 0.72513 0.66028 2.74797 -1.41632 -1.39159 0.69609 2.81499 -1.56245 2.62794 0.47412 0.38579 -1.70700 2.42236 2.51390 0.42110 -1.73272 1.06059 -1.06085 3.11719 3.11309 0.99165 -1.11349 -1.00264 -3.12408 1.05397 -0.01384 3.13488 3.12570 -0.00876 -3.12392 0.01636 0.00867 -3.13424 3.11312 -0.02741 -0.01513 3.12753 -3.11427 0.05339 0.01370 -3.10182 0.00760 -3.13340 -3.13507 0.00711 -0.00476 3.14003 3.11064 -0.02775 0.00034 3.11911 3.14134 -0.02307 -0.00181 -3.12060 3.13656 0.01777 -1.59704 0.48816 2.60386 1.52133 -2.67666 -0.56096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000188 0.000021 0.009906 0.001961 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.143809e-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 1 1 2 2 3 3 4 4 5 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 16 16 17 17 18 19 20 22 22 23 24 24 25 25 26 26 27 27 28 29 29 29 5 6 7 22 15 16 13 36 14 37 17 15 18 19 19 20 18 23 21 23 21 42 43 14 15 30 16 31 32 17 33 34 35 20 38 21 24 25 39 26 40 27 41 28 44 28 45 29 46 47 48 1.9115 1.6285 1.6148 1.8718 1.4859 1.4935 1.441 0.9957 1.4718 0.9875 1.4655 1.4484 1.4041 1.4127 1.3445 1.4096 1.3628 1.3677 1.3764 1.3689 1.3692 1.0177 1.0177 1.552 1.5572 1.1028 1.5491 1.1069 1.1069 1.5388 1.1058 1.1106 1.108 1.4185 1.0898 1.4255 1.4042 1.4042 1.0941 1.4116 1.0943 1.4115 1.0957 1.4203 1.0957 1.4214 1.0957 1.5169 1.1073 1.1034 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A87 A88 5 5 5 6 6 7 15 13 14 1 15 15 18 19 18 21 21 21 42 3 3 3 14 14 15 4 4 4 13 13 16 2 2 2 8 8 13 2 2 2 14 14 17 5 5 5 16 16 34 8 8 10 8 8 9 9 9 18 11 11 12 1 1 24 10 10 11 22 22 26 22 22 27 24 24 28 25 25 28 26 26 27 28 28 28 46 46 47 1 1 1 1 1 1 2 3 4 5 8 8 8 9 10 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 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 6 7 22 7 22 22 16 36 37 17 18 19 19 20 23 23 42 43 43 14 15 30 15 30 30 13 16 31 16 31 31 8 13 32 13 32 32 14 17 33 17 33 33 16 34 35 34 35 35 10 20 20 9 38 38 18 21 21 12 20 20 24 25 25 11 39 39 26 40 40 27 41 41 28 44 44 28 45 45 27 29 29 46 47 48 47 48 48 105.5286 109.1136 99.017 118.7685 113.0615 109.3513 108.827 107.0182 111.0609 112.6908 124.2891 129.0993 106.6019 104.4542 111.5625 118.3563 119.7982 119.0259 121.1678 113.5841 114.269 106.4874 101.5602 110.9351 110.0475 103.8127 112.7147 110.8012 103.7288 112.4321 112.8202 108.9236 104.3425 110.7458 115.6767 106.8531 110.3092 106.269 110.1245 107.3654 111.3266 111.494 110.1142 110.4179 109.9204 106.8067 110.0827 110.3244 109.2283 128.2555 105.1001 126.6443 112.6321 122.2023 125.0279 111.2063 132.4106 116.3815 118.9312 118.8773 122.1915 116.7244 118.9243 124.3471 128.1753 116.1683 115.6563 117.2125 120.8609 121.9266 116.9048 121.3296 121.7487 121.2204 119.1097 119.6699 121.513 118.8549 119.6319 118.7969 120.6181 120.5718 110.673 111.6274 111.5567 107.3249 107.2313 108.2236 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 6 7 22 5 5 6 6 7 7 16 16 16 15 15 15 36 36 36 37 37 37 1 1 1 18 18 18 19 19 19 15 15 19 19 15 15 18 18 20 20 19 19 23 23 18 18 23 23 21 21 42 42 43 43 3 3 3 15 15 15 30 30 30 3 3 3 14 14 14 30 30 30 4 4 4 13 13 13 31 31 31 2 2 2 14 14 14 33 33 33 8 8 10 10 9 9 18 18 1 1 25 25 1 1 24 24 22 22 40 40 22 22 41 41 24 24 44 44 25 25 45 45 26 26 26 27 27 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 5 5 5 22 22 22 22 22 22 15 15 15 16 16 16 13 13 13 14 14 14 17 17 17 15 15 15 15 15 15 18 18 18 18 19 19 19 19 19 19 20 20 18 18 23 23 21 21 23 23 21 21 21 21 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 29 17 17 17 24 25 24 25 24 25 8 13 32 14 17 33 14 15 30 13 16 31 16 34 35 2 13 32 2 13 32 10 20 10 20 9 38 9 38 8 38 18 21 8 20 11 39 12 20 10 39 11 20 11 20 4 16 31 4 16 31 4 16 31 2 8 32 2 8 32 2 8 32 2 17 33 2 17 33 2 17 33 5 34 35 5 34 35 5 34 35 9 21 9 21 11 12 11 12 26 40 26 40 27 41 27 41 28 44 28 44 28 45 28 45 27 29 27 29 26 29 26 29 46 47 48 46 47 15.3251 -113.3528 132.4377 122.9151 -57.7951 -125.8511 53.4386 8.8909 -171.8193 -149.1297 -25.0433 93.6383 1.8404 122.5326 -117.5775 39.3487 -76.5441 161.7472 170.585 -77.8312 49.671 -115.6048 6.0377 124.422 -126.3554 116.5547 -6.6777 54.9369 -62.153 174.6146 1.8019 -178.3393 -179.2445 0.6142 178.6095 -5.4561 -0.2764 175.658 -0.1928 -175.9914 0.6008 -179.8977 179.9124 0.0823 0.3691 -179.749 179.9523 -0.1251 -0.3529 179.7647 -179.5269 0.5532 -0.5541 179.526 -41.4432 -159.4386 78.3675 81.7227 -36.2728 -158.4667 -161.3487 80.6558 -41.5381 160.5004 -79.8732 41.5219 37.8038 157.4301 -81.1748 -79.7689 39.8574 161.2525 -89.535 150.5511 27.1493 22.1007 -97.8132 138.785 144.0365 24.1226 -99.2793 60.7608 -60.7856 178.5936 178.3649 56.8184 -63.8024 -57.4499 -178.9964 60.3828 -0.7692 179.6417 179.0926 -0.4966 -178.9863 0.9336 0.4949 -179.5852 178.3621 -1.5766 -0.885 179.1763 -178.4328 3.0372 0.7989 -177.7311 0.4487 -179.5151 -179.6133 0.4229 -0.2772 179.9066 178.2461 -1.5701 0.0146 178.7069 179.9782 -1.3295 -0.1035 -178.7964 179.7113 1.0184 -91.4477 28.0239 149.2449 87.2213 -153.3071 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 402.27679999999975 AuxInfo=1/0/N:29,26,27,24,25,17,23,19,28,22,16,20,14,13,21,18,15,12,11,10,9,8,4,3,6,7,5,2,1/E:(2,3)(4,5)(25,26)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,15.3,16.3,19.2,20.2,21.2,25.1,26.1/rA:48SOOOOO1O1NN2N2N2NCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;;;;;s3;s4s13;s2s8s13;s2s14;s5s16;s8s10;s8s9;s9s18;s11s12s20;s1;s10s11;s22;s22;s24;s25;s26s27;s28;s13;s14;s15;s16;s17;s17;s3;s4;s19;s23;s24;s25;s12;s12;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.332952 0.000000 7.043763 3.594450 0.000000 6.270371 3.049293 2.717564 0.000000 1.636030 2.804026 5.726682 4.754697 0.000000 1.449878 4.634297 7.023066 6.811317 2.514971 0.000000 1.450797 5.231047 7.609793 6.561788 2.497274 2.530542 0.000000 5.832625 2.372815 3.181588 4.345214 4.644923 5.551498 6.921437 0.000000 6.230057 4.114623 5.099532 6.502946 5.529742 5.496703 7.514033 2.231186 0.000000 8.235210 4.331321 3.530753 5.221340 6.951375 7.975778 9.276333 2.429370 3.567705 0.000000 9.623778 6.275544 5.668409 7.608880 8.587866 9.071778 10.817931 4.021596 3.698778 2.440453 0.000000 9.230414 6.845565 6.957937 8.838186 8.553688 8.401199 10.534823 4.615750 3.040580 4.237148 2.393154 0.000000 5.643680 2.368251 1.413019 2.404001 4.325778 5.664564 6.268223 2.502005 4.446021 3.814038 5.906924 6.815464 0.000000 5.168120 2.380552 2.443910 1.427598 3.762160 5.549638 5.523953 3.665048 5.624405 5.084157 7.295612 8.190031 1.515969 0.000000 5.498553 1.440559 2.431677 2.907606 4.070733 5.547479 6.381738 1.461146 3.634460 3.063734 5.164569 6.046563 1.521101 2.351431 0.000000 3.940456 1.446425 3.636481 2.401945 2.388684 4.495668 4.468042 3.526489 5.262292 5.404887 7.473090 8.073342 2.368781 1.525453 2.347451 0.000000 2.632016 2.407927 4.547612 3.721720 1.416844 3.147579 3.119742 4.144162 5.362327 6.344475 8.149237 8.349388 3.183404 2.540675 3.358878 1.522334 0.000000 7.151278 3.631216 3.606651 5.208451 5.997839 6.776307 8.272517 1.367036 2.269303 1.341399 2.676924 3.668581 3.429116 4.740761 2.530631 4.802987 5.501110 0.000000 5.204424 2.851976 4.254137 5.329212 4.332414 4.662167 6.428932 1.371035 1.316601 3.509809 4.436817 4.277900 3.360059 4.394716 2.525060 3.950436 4.085947 2.200422 0.000000 7.327068 4.466619 4.765200 6.436838 6.418008 6.717760 8.559649 2.187424 1.372287 2.443144 2.367385 2.430816 4.464618 5.789476 3.617010 5.678803 6.091615 1.385672 2.131354 0.000000 8.681251 5.789109 5.700026 7.564928 7.801799 8.012722 9.931329 3.491298 2.528488 2.831570 1.354896 1.405594 5.644047 7.026864 4.851306 7.015242 7.476161 2.366150 3.507295 1.391290 0.000000 1.765059 5.133311 8.319187 7.369670 2.685525 2.573809 2.591649 6.658897 6.848040 8.999659 10.246257 9.713006 6.907870 6.445607 6.434167 5.027083 4.037410 7.900543 5.957309 7.971986 9.264740 0.000000 9.356032 5.607728 4.688226 6.540813 8.153113 8.977232 10.459187 3.538980 4.006155 1.350838 1.354930 3.614326 5.086298 6.410160 4.382034 6.728951 7.599487 2.211580 4.351417 2.657121 2.316712 10.055852 0.000000 2.725320 5.941472 9.174189 7.860250 3.474063 3.811921 2.922620 7.727806 8.108536 10.004273 11.385530 10.972411 7.780743 7.098291 7.328389 5.668197 4.797402 8.987777 7.161786 9.166917 10.467439 1.385505 11.109561 0.000000 2.726029 5.427483 8.691720 8.037127 3.474704 2.903356 3.829824 6.567563 6.363582 8.846848 9.802541 9.031174 7.302531 7.095118 6.626261 5.668865 4.798214 7.678776 5.690789 7.542996 8.740371 1.385389 9.772364 2.416113 0.000000 4.023661 6.898379 10.293205 8.940306 4.685357 4.940380 4.299475 8.612652 8.856683 10.807384 12.071059 11.572681 8.909509 8.270924 8.296271 6.791690 6.059828 9.797738 8.014727 9.906300 11.142210 2.399545 11.851647 1.394936 2.789897 0.000000 4.024048 6.461014 9.865666 9.096197 4.685782 4.278540 4.960826 7.589038 7.293164 9.745951 10.591225 9.751900 8.495122 8.268197 7.683182 6.792236 6.060437 8.612879 6.732878 8.426281 9.538314 2.399325 10.608572 2.789636 1.394932 2.415845 0.000000 4.535643 7.127984 10.608058 9.508177 5.186072 5.127829 5.149631 8.550673 8.494789 10.688651 11.703914 11.012711 9.229909 8.797440 8.455157 7.288930 6.601300 9.627847 7.826587 9.571789 10.717018 2.770584 11.619815 2.415889 2.416148 1.394681 1.394873 0.000000 6.027095 8.386547 11.925302 10.779530 6.621907 6.575587 6.598139 9.744840 9.597840 11.768961 12.671375 11.922072 10.569932 10.151567 9.697866 8.630469 8.038620 10.740246 9.026783 10.634144 11.697555 4.262036 12.634433 3.781880 3.781907 2.500055 2.499955 1.491452 0.000000 5.298687 2.829267 2.046613 3.340642 4.225901 5.090189 5.936165 2.644329 4.127546 4.237218 6.010670 6.591949 1.096072 2.157803 2.174084 2.778451 3.050587 3.607648 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9.802200 4.481390 5.354297 3.357244 2.064601 8.765655 3.909326 9.572062 7.859690 9.511506 7.815124 8.680162 9.018395 7.799621 10.054400 7.021485 9.833161 9.322275 10.849737 8.428417 10.602754 6.282998 4.565137 10.374474 7.452273 1.772995 0.000000 4.967124 7.134933 10.663128 10.141964 5.974979 6.065449 5.034194 8.026148 7.823529 9.431244 10.046543 9.565994 9.315021 9.261639 8.296344 7.797521 7.315568 8.618657 7.529087 8.489274 9.289568 3.399716 10.055376 2.167501 3.939364 1.095687 3.440722 2.181410 2.758109 9.163303 9.792405 8.836747 7.835245 7.503923 8.040550 11.020149 10.458995 7.143913 10.820327 2.523512 5.034596 9.205039 10.287428 0.000000 4.995681 4.398178 7.681590 7.266422 5.212773 5.431987 6.230222 4.871668 5.280804 5.491951 6.328724 6.663283 6.595914 6.803390 5.168701 5.574140 5.991956 5.059106 5.007264 5.297414 5.972673 3.395108 6.067128 3.932698 2.164621 3.440313 1.095718 2.182012 2.757520 6.836926 7.703000 5.311061 5.563059 6.281778 6.965106 7.857712 7.765202 5.211015 6.677715 5.026670 2.517093 6.719901 7.323836 4.348601 0.000000 6.645364 7.172437 10.697014 9.924069 6.986202 7.591405 7.293731 7.986265 8.176391 8.583120 9.188729 9.304148 9.517288 9.464437 8.182404 8.045503 8.161578 8.203157 7.968621 8.314102 8.843560 4.801051 9.030227 4.353670 4.334474 3.090990 3.060848 2.170891 1.107254 9.711954 10.256684 8.325884 7.808774 8.587000 8.956620 10.827600 10.233520 7.979499 9.528286 5.205709 5.168658 9.274321 9.846665 3.212437 3.157855 0.000000 6.662552 7.767930 11.198335 10.776714 7.466759 7.475064 7.158238 8.260793 7.962146 9.037084 9.288887 8.953784 9.998710 10.127800 8.704186 8.734243 8.659624 8.460717 7.949334 8.276391 8.741983 4.829197 9.380250 4.103478 4.623989 2.709056 3.434698 2.179961 1.103432 10.014024 10.866238 9.006795 8.700260 8.883040 9.517892 11.475556 11.180694 7.902850 9.999862 4.824884 5.588475 8.768691 9.482973 2.499475 3.764405 1.780798 0.000000 6.669904 6.886883 10.141162 9.788881 7.241362 7.259657 7.535582 7.162457 7.014899 7.568387 7.794366 7.750318 9.063933 9.300259 7.642631 8.016014 8.240785 7.160808 7.060918 7.067305 7.419010 4.826843 7.824246 4.610386 4.113638 3.421054 2.724034 2.179182 1.103566 9.211322 10.159795 7.786983 7.968989 8.485829 9.176882 10.352658 10.257310 7.233836 8.361100 5.571165 4.838817 7.735193 8.225700 3.743404 2.529063 1.779835 1.788027 0.000000 0.1742073 0.1180110 0.0844308 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= 314 314 314 315 315 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 23436 NPrTT= 119981 LenC2= 19231 LenP2D= 57798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 8.26D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 323 323 323 323 323 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1779.58100789800 -1779.54350862984 0.037499268159 -1780.08778608886 -0.544277459018 -1780.08945140803 -0.001665319175 -1780.29442002185 -0.204968613819 -1780.30058125431 -0.006161232457 -1780.30171629900 -0.001135044689 -1780.30216791769 -0.000451618695 -1780.30219166648 -0.000023748789 -1780.30221010279 -0.000018436309 -1780.30221383585 -0.000003733060 -1780.30221292810 0.000000907753 -1780.30221677648 -0.000003848383 -1780.30221698726 -0.000000210781 -1780.30221699792 -0.000000010657 -1780.30221699829 -0.000000000367 -1780.30221699835 -0.000000000064 -1780.30221699828 0.000000000067 -1780.30221700 18 1.776271666769e+03 -1.013191222881e+04 3.597616197898e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 939524096 MDV= 939292603 LenX= 939292603 LenY= 939179266 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. 2.22934608e+00 -2.23384574e-01 1.27260068e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 8 8 8 8 8 8 7 7 7 7 7 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 0.035229647 0.052664065 0.080522068 0.004739596 0.021794162 0.007438402 -0.017226879 -0.001667506 -0.022366993 -0.024673698 -0.000852840 0.015355518 -0.035708504 0.000204904 0.077441927 -0.083786593 0.092009910 -0.131173173 0.089864223 -0.148665073 -0.044545270 0.020092852 -0.029479312 0.010185428 0.010303051 0.031941201 -0.022703231 -0.007066163 -0.009701998 0.009966968 -0.010632311 0.008359704 -0.000783057 -0.003251995 -0.025004165 0.015982589 -0.005353454 -0.006043846 0.003291592 0.021527585 -0.007418890 -0.011341912 -0.009527173 0.020258538 0.009095637 0.020506289 0.001693163 -0.008994645 -0.014627888 -0.018154400 -0.012452373 -0.005503591 -0.017454799 0.013420821 0.027339831 -0.004861855 -0.012759042 -0.000124712 0.010061896 -0.005794375 -0.009538255 0.045962075 -0.022335747 0.007407897 0.011566772 0.021730148 -0.014544715 -0.005322012 0.010024260 0.009166940 -0.014583270 0.008374681 -0.012187780 0.014911901 -0.002291314 0.002065138 -0.008973006 -0.001215416 -0.006550010 0.003102809 -0.005414865 0.010275915 0.009867044 0.006437602 0.006851024 0.004978482 0.000180307 -0.002376218 0.000792210 -0.003754518 0.004445243 -0.000593241 -0.011525883 -0.009437076 -0.004185837 0.002519004 0.005342381 -0.003894603 0.003445314 -0.007282538 0.000736847 -0.006768016 0.002494408 -0.009567557 -0.003185992 -0.005002040 -0.007586215 0.015715539 0.006005505 -0.010719101 0.009545609 0.003990629 -0.000028388 0.000727942 -0.005989798 -0.001313967 0.003450346 -0.001439032 -0.006669434 -0.003303390 -0.005303473 -0.001203932 -0.005153183 0.005873388 -0.000669783 -0.002210421 -0.005507342 0.002097806 0.001104773 0.004949071 -0.000846675 0.002693509 0.000094334 0.005480421 0.000354956 -0.000106379 0.002846807 0.007803418 0.005003738 -0.001963619 0.003061572 -0.000821065 0.006094606 0.000202888 0.148665073 0.026321635 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1780.41073671547 -1780.41079922863 -0.000062513159 -1780.41078439645 0.000014832174 -1780.41079987817 -0.000015481719 -1780.41080040271 -0.000000524537 -1780.41080044497 -0.000000042261 -1780.41080047253 -0.000000027560 -1780.41080047443 -0.000000001903 -1780.41080047457 -0.000000000142 -1780.41080047448 0.000000000093 -1780.41080047 10 1.773160915813e+03 -1.026530253901e+04 3.667125865078e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 361366 IEndB= 361366 NGot= 939524096 MDV= 939292603 LenX= 939292603 LenY= 939179266 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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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 1 S 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 N 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 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74109 1.22729 0.97864 1.00423 1.15836 0.57730 1.79602 1.79723 1.79635 0.20821 0.20979 0.20937 0.69724 0.69284 0.68687 0.27608 0.52874 0.44549 1.13242 0.85928 0.94422 0.94055 1.02322 1.01975 1.35543 0.28124 0.28042 0.46929 1.13234 0.85944 0.94718 0.91159 1.00372 1.29612 1.14359 0.29598 0.49337 0.33819 1.13231 0.85953 0.93766 0.92515 1.21515 1.14432 1.08882 0.48222 0.35594 0.34104 1.13271 0.85903 0.96835 0.95214 1.08985 1.11548 1.09758 0.33853 0.38663 0.43718 1.13285 0.85893 0.97730 1.02200 0.93622 1.18953 1.13764 0.33809 0.49505 0.44570 1.13288 0.85883 0.98588 1.01200 0.96056 1.17208 1.12350 0.34826 0.46877 0.42874 1.15919 0.83097 0.82975 0.70259 1.08146 0.99390 1.02055 0.29702 0.12285 0.14452 1.15984 0.83024 0.88833 0.78321 0.89524 0.97248 1.03098 0.18655 0.07944 0.26048 1.15975 0.83034 0.88599 0.73667 0.89816 1.04255 0.99141 0.15710 0.17450 0.16967 1.15972 0.83040 0.88364 0.72790 0.96103 1.06651 0.91131 0.27719 0.22205 0.02450 1.15905 0.83135 0.82067 0.73877 1.12141 1.00105 1.03365 0.40179 0.23940 0.26443 1.17441 0.81400 0.74276 0.55558 0.74034 0.86657 0.95576 0.06656 0.02588 0.23290 1.17444 0.81406 0.74179 0.58763 0.85117 0.92859 0.77010 0.07531 0.22793 0.01699 1.17445 0.81403 0.75137 0.56652 0.74600 0.82863 0.95753 0.03290 0.00806 0.15896 1.17447 0.81398 0.74812 0.53739 0.89821 0.70118 0.94402 0.00537 0.01648 0.17550 1.17438 0.81414 0.74387 0.63905 0.75807 0.90639 0.93736 0.06023 0.16237 0.12763 1.17428 0.81406 0.76911 0.25486 0.84008 0.85820 0.89630 0.10081 0.05806 0.07539 1.17443 0.81412 0.78282 0.46155 0.86974 0.87548 0.81455 0.18328 0.12293 0.13947 1.17420 0.81401 0.75279 0.37308 0.87185 0.91579 0.85855 0.15649 0.03287 0.15376 1.17441 0.81407 0.77799 0.25006 0.82606 0.87370 0.84868 0.15875 0.10635 0.00903 1.17445 0.81390 0.75442 0.58372 0.93207 0.79796 0.84507 -0.03362 0.08336 0.07697 1.17447 0.81424 0.78195 0.47169 0.82255 0.82604 0.90553 0.19519 0.20600 0.17134 1.17439 0.81404 0.75649 0.54864 0.89566 0.84837 0.86909 0.06726 0.10232 0.19425 1.17439 0.81395 0.76068 0.54953 0.94183 0.84831 0.82163 0.16457 0.08542 0.04035 1.17440 0.81406 0.75356 0.55343 0.91697 0.84928 0.84366 0.19086 0.15847 0.11238 1.17440 0.81404 0.75387 0.56089 0.90391 0.84688 0.85856 0.10006 0.14866 0.21712 1.17447 0.81404 0.76426 0.38546 0.89272 0.83227 0.83134 -0.16714 0.00745 0.00764 1.17418 0.81434 0.72351 0.73431 0.93420 0.89216 0.90996 0.23930 0.17618 0.19946 0.51586 0.20215 0.51460 0.24513 0.50840 0.21085 0.51305 0.23452 0.50254 0.24820 0.51062 0.26419 0.47286 0.15636 0.48270 0.15219 0.50317 0.16057 0.51588 0.24236 0.50622 0.20098 0.49961 0.17177 0.48671 0.16892 0.48718 0.18196 0.51390 0.23846 0.51341 0.23546 0.50508 0.25035 0.50932 0.25972 0.50873 0.25614 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 S O O O O O O N N N N N 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 0.968854 -0.305850 -0.421515 -0.482132 -0.377477 -0.533304 -0.491497 -0.182820 -0.086776 -0.046144 -0.064239 -0.611560 -0.174763 -0.188005 -0.038465 -0.014716 -0.323475 0.158848 -0.238367 -0.103375 0.160904 -0.028299 -0.368994 -0.270512 -0.200653 -0.367083 -0.378388 0.457502 -0.797595 0.281992 0.240268 0.280758 0.252432 0.249257 0.225193 0.370778 0.365109 0.336260 0.241764 0.292805 0.328619 0.344373 0.330852 0.247641 0.251125 0.244573 0.230968 0.235129 0.00000 1.14164594e+00 -2.97979584e-01 1.42697861e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9018 -0.7574 3.6270 4.7063 -184.3715 -136.0152 -184.2933 19.4182 15.1261 -11.5379 -16.1448 32.2115 -16.0667 19.4182 15.1261 -11.5379 -38.8887 -40.3949 99.0639 -88.3994 134.4356 63.8189 -79.3852 26.0339 32.1219 36.7434 -9217.8331 -4728.0117 -1865.3446 819.3398 446.9882 239.7141 -715.4491 403.5611 -359.4962 -2521.4844 -1943.1831 -1173.5829 -259.0767 290.6583 170.8885 0 -1780.4108005 6.968E-9 2.943E-5 -12.0032799,23.9484515,-11.9451716,14.4369553,11.2458619,-8.5781747 C01 [X(C17H19N5O6S1)] 1.1416459 -0.2979796 1.4269786 @ 0.000126712 -0.000050646 -0.000043880 0.000029391 0.000039464 -0.000028585 0.000012965 -0.000031819 -0.000007217 -0.000016136 0.000023520 0.000024939 -0.000042451 0.000046893 -0.000049333 0.000031555 -0.000059811 -0.000039683 -0.000156880 0.000094642 0.000066820 -0.000031567 -0.000066198 0.000014428 0.000038262 0.000053380 -0.000018257 -0.000000094 -0.000017597 -0.000014559 -0.000013049 0.000004080 -0.000013083 -0.000010640 -0.000016197 0.000014554 -0.000033638 -0.000020385 0.000025701 -0.000001862 -0.000001016 -0.000027589 0.000010353 0.000059017 -0.000003949 0.000027813 -0.000029021 -0.000004386 0.000030686 -0.000007784 0.000037619 -0.000007385 0.000009375 0.000034654 0.000013906 -0.000036699 0.000000227 -0.000005338 0.000003097 -0.000012137 -0.000015426 0.000032093 -0.000016815 0.000069888 -0.000050604 0.000020117 0.000019997 0.000019833 0.000016807 -0.000005489 0.000007432 0.000008234 -0.000016555 0.000049804 0.000015131 0.000008306 0.000009926 -0.000010305 0.000001491 -0.000023498 0.000000036 0.000009512 0.000017642 0.000007779 0.000005703 0.000005906 0.000001850 0.000025343 0.000002160 -0.000013294 -0.000000561 0.000003071 -0.000010339 0.000002541 -0.000022342 0.000012609 -0.000020585 0.000005043 0.000008247 -0.000019167 0.000000347 0.000017491 0.000006878 -0.000003291 0.000004774 -0.000021612 0.000007946 0.000016180 -0.000006246 -0.000016533 0.000000549 0.000003269 -0.000010991 -0.000022607 -0.000017406 -0.000004552 -0.000010969 0.000003754 -0.000001190 -0.000008052 -0.000024260 -0.000029047 0.000001433 0.000007134 -0.000006674 -0.000005761 -0.000001180 0.000000688 -0.000006956 0.000001997 -0.000006220 0.000006769 -0.000007812 0.000003752 0.000003916 -0.000009959 0.000002473 0.000008866 0.000004376 0.000000248 0.000000547 -0.000006538 0.000010284 -0.000002522 402.27679999999975 AuxInfo=1/0/N:29,26,27,24,25,17,23,19,28,22,16,20,14,13,21,18,15,12,11,10,9,8,4,3,6,7,5,2,1/E:(2,3)(4,5)(25,26)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,15.3,16.3,19.2,20.2,21.2,25.1,26.1/rA:48SOOOOO1O1NN2N2N2NCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;;;;;s3;s4s13;s2s8s13;s2s14;s5s16;s8s10;s8s9;s9s18;s11s12s20;s1;s10s11;s22;s22;s24;s25;s26s27;s28;s13;s14;s15;s16;s17;s17;s3;s4;s19;s23;s24;s25;s12;s12;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000107627 EM64L-G09RevD.01 1-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C17H19N5O6S)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 402.27679999999975 0 1 AuxInfo=1/0/N:29,26,27,24,25,17,23,19,28,22,16,20,14,13,21,18,15,12,11,10,9,8,4,3,6,7,5,2,1/E:(2,3)(4,5)(25,26)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,15.3,16.3,19.2,20.2,21.2,25.1,26.1/rA:48SOOOOO1O1NN2N2N2NCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;;;;;s3;s4s13;s2s8s13;s2s14;s5s16;s8s10;s8s9;s9s18;s11s12s20;s1;s10s11;s22;s22;s24;s25;s26s27;s28;s13;s14;s15;s16;s17;s17;s3;s4;s19;s23;s24;s25;s12;s12;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29423.inp" -scrdir="/scratch/" chk=000107627-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000107627 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 32 16 16 16 16 16 16 14 14 14 14 14 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 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 2 2 2 2 2 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 (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| 0.000269 0.000076 0.102526 0.024991 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.433800e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 3044.6049325137 336 784 336 110 110 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 48 48 48 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 0 402.27679999999975 AuxInfo=1/0/N:29,26,27,24,25,17,23,19,28,22,16,20,14,13,21,18,15,12,11,10,9,8,4,3,6,7,5,2,1/E:(2,3)(4,5)(25,26)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,15.3,16.3,19.2,20.2,21.2,25.1,26.1/rA:48SOOOOO1O1NN2N2N2NCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;;;;;s3;s4s13;s2s8s13;s2s14;s5s16;s8s10;s8s9;s9s18;s11s12s20;s1;s10s11;s22;s22;s24;s25;s26s27;s28;s13;s14;s15;s16;s17;s17;s3;s4;s19;s23;s24;s25;s12;s12;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.724747 0.000000 6.642804 3.701509 0.000000 6.334559 3.208978 2.665901 0.000000 1.911487 2.923171 5.922325 4.937224 0.000000 1.628530 3.467291 5.667158 5.995004 2.823591 0.000000 1.614818 5.263899 8.005453 7.605578 2.877995 2.791241 0.000000 4.999157 2.387798 3.246309 4.352134 4.945262 4.051831 6.572413 0.000000 5.414856 4.277505 5.040009 6.569142 6.116716 4.206098 6.806797 2.294644 0.000000 7.266943 4.171332 4.165365 5.213833 7.024679 6.486250 8.874778 2.489622 3.648792 0.000000 8.594310 6.192227 6.152498 7.612029 8.807424 7.671212 10.132197 4.102851 3.780411 2.461460 0.000000 8.321679 6.890935 7.126926 8.851442 9.030160 7.243084 9.685111 4.686919 3.107933 4.239779 2.364903 0.000000 5.225698 2.403973 1.440958 2.380286 4.501435 4.357772 6.606882 2.545040 4.470664 4.179884 6.232522 6.995323 0.000000 5.075014 2.434423 2.504910 1.471843 3.841966 4.628105 6.313127 3.729684 5.748033 5.271213 7.506719 8.370033 1.551997 0.000000 4.880654 1.485885 2.519086 2.941216 4.284890 4.184617 6.432430 1.448386 3.698422 3.066682 5.194459 6.086090 1.557203 2.408777 0.000000 3.859268 1.493495 3.736386 2.515304 2.467603 3.800732 5.151234 3.625185 5.522720 5.377708 7.534284 8.260717 2.439153 1.549074 2.422950 0.000000 2.821834 2.485929 4.688380 3.801837 1.465509 2.946594 3.850347 4.417258 5.854892 6.538403 8.477481 8.832039 3.324307 2.549774 3.537415 1.538795 0.000000 6.213846 3.558089 3.921079 5.203334 6.226315 5.293300 7.794736 1.404092 2.333633 1.362793 2.721346 3.695974 3.641871 4.876738 2.522043 4.858454 5.777693 0.000000 4.449267 3.060447 4.101736 5.393473 4.916307 3.240199 5.918836 1.412708 1.344539 3.592483 4.526721 4.358006 3.289179 4.466716 2.583494 4.213078 4.538518 2.258475 0.000000 6.396178 4.493724 4.927471 6.462271 6.812529 5.331814 7.889871 2.240853 1.409613 2.485363 2.412826 2.446721 4.616880 5.939654 3.645562 5.832844 6.490555 1.418530 2.177371 0.000000 7.715238 5.794524 5.990526 7.594468 8.170701 6.688324 9.187974 3.574365 2.594120 2.871209 1.376435 1.369222 5.882475 7.223872 4.898237 7.161486 7.890699 2.416871 3.587383 1.425490 0.000000 1.871800 3.962060 7.391586 6.975250 2.877313 2.922993 2.848582 5.095105 5.367635 6.966802 8.090374 7.865029 6.002139 5.953827 5.172387 4.557436 4.036448 6.027230 4.657118 6.148396 7.294381 0.000000 8.336474 5.466234 5.330162 6.536597 8.255937 7.515938 9.929610 3.621816 4.102452 1.367672 1.368915 3.606250 5.473279 6.626040 4.404735 6.725503 7.842515 2.257814 4.451872 2.715377 2.357612 7.886446 0.000000 2.799888 5.351474 8.790957 8.324343 3.945413 3.985800 3.057789 6.419481 6.434031 8.195729 9.122477 8.717182 7.399262 7.310292 6.566388 5.883210 5.243812 7.262145 5.885205 7.249915 8.291100 1.404200 9.019394 0.000000 2.831613 3.260835 6.786161 6.382724 3.275215 3.425019 4.130705 4.239562 4.727346 5.796200 6.959161 7.003435 5.482050 5.559874 4.367880 4.202679 4.179204 4.992799 4.070846 5.235666 6.309194 1.404235 6.679693 2.483683 0.000000 4.114306 6.048930 9.579815 9.080942 5.063476 5.168120 4.464117 6.956136 6.876756 8.392701 9.122343 8.751557 8.238986 8.209875 7.202554 6.759165 6.354161 7.578980 6.512975 7.519063 8.381800 2.403603 9.071001 1.411614 2.843677 0.000000 4.133186 4.339981 7.810152 7.369720 4.565826 4.754015 5.244297 5.048805 5.340749 6.112266 6.996487 7.075248 6.598421 6.722346 5.308787 5.382155 5.519954 5.480948 4.961680 5.635801 6.461748 2.399565 6.789691 2.836987 1.411472 2.445983 0.000000 4.661459 5.649302 9.164235 8.677534 5.337442 5.502897 5.401653 6.384496 6.407510 7.466712 8.140325 7.986711 7.911315 7.974545 6.683267 6.567049 6.490218 6.805133 6.134634 6.807081 7.545978 2.790171 8.053505 2.467481 2.471856 1.420330 1.421429 0.000000 6.178269 6.871402 10.317867 9.807395 6.776903 6.977624 6.867330 7.442522 7.375697 8.139458 8.566536 8.462215 9.140160 9.237898 7.805216 7.856102 7.913322 7.638325 7.275665 7.592636 8.104379 4.306908 8.539493 3.855559 3.858105 2.552018 2.552374 1.516864 0.000000 4.816161 2.814429 2.048021 3.342367 4.414477 3.707032 6.104328 2.696103 4.129409 4.721235 6.479381 6.869171 1.102761 2.201781 2.195060 2.859202 3.236905 3.907542 2.938737 4.579989 5.909796 5.812457 5.928261 7.170336 5.491859 8.117214 6.703774 7.935399 9.240575 0.000000 5.288656 3.347957 2.958554 2.132769 4.057124 4.823391 6.317905 4.588307 6.416342 6.261638 8.423880 9.147830 2.223740 1.106908 3.392068 2.225965 2.620615 5.790540 5.121374 6.751151 8.064744 6.448392 7.597399 7.752543 6.265120 8.776268 7.514135 8.691997 10.022811 2.477790 0.000000 5.797623 2.144364 2.679684 2.775215 5.028390 5.238060 7.360399 2.062201 4.329840 2.573014 4.957388 6.261009 2.201511 2.824646 1.106905 2.970655 4.327559 2.565552 3.422530 3.919348 4.961928 5.885653 3.935730 7.251387 4.910413 7.743301 5.647976 7.061965 8.040053 3.093092 3.894027 0.000000 4.380547 2.106949 4.465324 2.603726 2.708596 4.650660 5.575922 4.388081 6.368354 5.804634 8.053248 8.960610 3.325650 2.208570 3.125742 1.105826 2.181995 5.481033 5.108433 6.551136 7.810161 4.829078 7.140584 6.063551 4.406784 6.826314 5.430020 6.573136 7.772167 3.906610 2.849475 3.355296 0.000000 2.683458 2.747916 4.433792 4.206281 2.119029 2.243812 3.715342 4.115602 5.262629 6.442070 8.199108 8.327528 3.094110 2.773198 3.492787 2.185182 1.110615 5.518802 3.970452 6.058289 7.482565 4.150270 7.696635 5.365742 4.380255 6.547609 5.778412 6.741305 8.203176 2.648294 2.720145 4.459492 3.102288 0.000000 3.566073 3.449760 5.139906 3.955613 2.077141 3.815473 4.233371 5.401991 6.892548 7.447204 9.472689 9.880075 3.919417 2.832551 4.400357 2.186340 1.108040 6.757627 5.565414 7.521046 8.921844 4.898166 8.779284 5.984204 5.160292 7.138619 6.472103 7.367879 8.784905 3.855968 2.527265 5.098118 2.529740 1.808805 0.000000 7.139450 3.910791 0.995738 2.113700 6.193175 6.333911 8.514767 3.771849 5.764117 4.283918 6.452592 7.696817 1.976797 2.524544 2.814457 3.820149 4.973145 4.323434 4.823008 5.493320 6.477718 7.794091 5.462024 9.197203 7.106972 9.929698 8.063150 9.442838 10.540215 2.849644 3.059160 2.619910 4.327036 4.927275 5.333275 0.000000 6.678791 3.837294 3.567833 0.987468 5.090244 6.522472 7.828253 5.267004 7.479011 6.118284 8.542229 9.806870 3.269347 2.045972 3.831005 2.866327 4.003826 6.142791 6.267459 7.406919 8.545677 7.358968 7.434431 8.653541 6.847552 9.428005 7.828485 9.078758 10.205263 4.135987 2.369211 3.657603 2.655506 4.573117 3.913957 2.970694 0.000000 3.573237 2.999008 4.355013 5.439916 4.214380 2.210461 4.960679 2.196411 2.162735 4.590071 5.609951 5.269957 3.323417 4.285206 2.915522 3.904195 3.870621 3.296909 1.089774 3.237436 4.623266 4.108403 5.522230 5.326802 3.837956 6.150402 4.937363 6.004872 7.287761 2.725657 4.770279 3.933423 4.874032 3.160959 4.874558 5.121803 6.228258 0.000000 9.244102 6.183105 5.878131 6.907911 9.025695 8.496427 10.849744 4.549327 5.195630 2.094574 2.089921 4.453260 6.157664 7.207773 5.126107 7.368666 8.595231 3.253723 5.492701 3.809044 3.325748 8.740187 1.094051 9.863679 7.475866 9.845993 7.493857 8.750820 9.125404 6.731385 8.199752 4.467449 7.669830 8.534849 9.485726 5.848892 7.752574 6.547762 0.000000 2.901465 6.038938 9.350568 8.885438 4.196099 4.171525 2.551272 7.164637 7.105972 9.095881 10.029027 9.497001 7.937425 7.780248 7.272406 6.385800 5.509300 8.097924 6.526149 8.044326 9.127455 2.178453 9.952170 1.094287 3.465534 2.196339 3.930996 3.468129 4.746610 7.605696 8.085317 8.035076 6.600796 5.568974 6.117522 9.797534 9.164248 5.831117 10.828132 0.000000 2.964413 2.211811 5.721197 5.367837 3.016665 3.198535 4.483056 3.266853 4.156332 4.890453 6.301983 6.571640 4.443496 4.584125 3.280839 3.320190 3.571670 4.111458 3.324897 4.557107 5.722491 2.184590 5.892092 3.469929 1.095689 3.938941 2.195527 3.471594 4.746339 4.546627 5.367260 3.825355 3.614467 3.771238 4.614773 6.020618 5.898316 3.196647 6.685574 4.358985 0.000000 7.917401 6.926060 7.300159 9.065896 8.810575 6.783458 9.185592 4.785021 2.817628 4.846473 3.288603 1.017745 7.055228 8.426549 6.229073 8.260535 8.658141 4.049616 4.155603 2.654182 2.072578 7.538850 4.425780 8.326329 6.832665 8.428705 6.981911 7.804806 8.362349 6.777320 9.129427 6.573201 9.028777 8.066563 9.706312 7.965726 10.014506 4.923345 5.351319 9.026574 6.483818 0.000000 9.301677 7.789433 7.910262 9.646180 9.992334 8.252703 10.663833 5.587377 4.122262 4.796435 2.548398 1.017662 7.873944 9.253410 6.948297 9.172752 9.802200 4.481390 5.354297 3.357244 2.064601 8.765654 3.909326 9.572061 7.859690 9.511506 7.815125 8.680162 9.018395 7.799620 10.054399 7.021485 9.833160 9.322275 10.849736 8.428417 10.602753 6.282998 4.565137 10.374474 7.452272 1.772995 0.000000 4.967123 7.134933 10.663128 10.141965 5.974979 6.065449 5.034195 8.026148 7.823529 9.431243 10.046543 9.565994 9.315021 9.261639 8.296345 7.797521 7.315568 8.618658 7.529087 8.489274 9.289568 3.399716 10.055376 2.167501 3.939364 1.095687 3.440722 2.181410 2.758109 9.163303 9.792405 8.836747 7.835245 7.503924 8.040549 11.020149 10.458995 7.143913 10.820327 2.523512 5.034595 9.205040 10.287428 0.000000 4.995680 4.398179 7.681590 7.266423 5.212773 5.431988 6.230222 4.871668 5.280804 5.491951 6.328724 6.663283 6.595915 6.803390 5.168702 5.574140 5.991957 5.059107 5.007264 5.297414 5.972673 3.395107 6.067129 3.932698 2.164621 3.440313 1.095718 2.182012 2.757519 6.836926 7.703001 5.311062 5.563059 6.281779 6.965106 7.857713 7.765203 5.211015 6.677716 5.026670 2.517093 6.719901 7.323836 4.348600 0.000000 6.645363 7.172438 10.697014 9.924069 6.986202 7.591406 7.293731 7.986265 8.176390 8.583119 9.188729 9.304148 9.517288 9.464437 8.182404 8.045503 8.161579 8.203157 7.968621 8.314102 8.843560 4.801050 9.030227 4.353670 4.334474 3.090990 3.060848 2.170891 1.107253 9.711953 10.256684 8.325885 7.808774 8.587001 8.956620 10.827601 10.233521 7.979499 9.528286 5.205709 5.168658 9.274321 9.846665 3.212436 3.157855 0.000000 6.662551 7.767930 11.198335 10.776714 7.466759 7.475064 7.158238 8.260793 7.962145 9.037083 9.288886 8.953783 9.998710 10.127800 8.704186 8.734243 8.659625 8.460717 7.949334 8.276391 8.741982 4.829197 9.380250 4.103478 4.623988 2.709056 3.434698 2.179960 1.103433 10.014024 10.866238 9.006795 8.700260 8.883040 9.517892 11.475556 11.180694 7.902850 9.999861 4.824884 5.588475 8.768691 9.482972 2.499475 3.764404 1.780797 0.000000 6.669903 6.886884 10.141163 9.788881 7.241361 7.259657 7.535582 7.162457 7.014899 7.568386 7.794366 7.750319 9.063933 9.300259 7.642631 8.016014 8.240785 7.160808 7.060918 7.067305 7.419010 4.826843 7.824247 4.610386 4.113638 3.421054 2.724034 2.179181 1.103566 9.211322 10.159796 7.786983 7.968989 8.485830 9.176882 10.352659 10.257310 7.233837 8.361101 5.571165 4.838817 7.735193 8.225700 3.743404 2.529062 1.779835 1.788027 0.000000 C17H19N5O6S 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 0 402.27679999999975 AuxInfo=1/0/N:29,26,27,24,25,17,23,19,28,22,16,20,14,13,21,18,15,12,11,10,9,8,4,3,6,7,5,2,1/E:(2,3)(4,5)(25,26)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,12.3,15.3,16.3,19.2,20.2,21.2,25.1,26.1/rA:48SOOOOO1O1NN2N2N2NCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;s1;s1;s1;;;;;;s3;s4s13;s2s8s13;s2s14;s5s16;s8s10;s8s9;s9s18;s11s12s20;s1;s10s11;s22;s22;s24;s25;s26s27;s28;s13;s14;s15;s16;s17;s17;s3;s4;s19;s23;s24;s25;s12;s12;s26;s27;s29;s29;s29;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1742073 0.1180110 0.0844308 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= 23436 NPrTT= 119981 LenC2= 19231 LenP2D= 57798. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 336 RedAO= T EigKep= 8.26D-04 NBF= 336 NBsUse= 336 1.00D-06 EigRej= -1.00D+00 NBFU= 336 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= 323 323 323 323 323 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1779.67076739799 -1779.08307372401 0.587693673976 -1777.28228014014 1.800793583878 -1779.93867335264 -2.656393212505 -1779.96906142202 -0.030388069385 -1780.38093084335 -0.411869421328 -1780.39365430045 -0.012723457092 -1780.40314637738 -0.009492076937 -1780.40989438697 -0.006748009584 -1780.41038302680 -0.000488639838 -1780.41050333443 -0.000120307624 -1780.41051619561 -0.000012861179 -1780.41063531913 -0.000119123523 -1780.41062847782 0.000006841314 -1780.41063489691 -0.000006419090 -1780.41064124564 -0.000006348737 -1780.41064480708 -0.000003561434 -1780.41064491251 -0.000000105429 -1780.41064492292 -0.000000010414 -1780.41064492416 -0.000000001239 -1780.41064492436 -0.000000000206 -1780.41064492436 0.000000000005 -1780.41064492 22 1.773161728011e+03 -1.026530373585e+04 3.667126430403e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 361918 IEndB= 361918 NGot= 939524096 MDV= 939292051 LenX= 939292051 LenY= 939178714 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523276 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= 700000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 2.49D-14 1.00D-09 XBig12= 5.69D+02 1.07D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 2.49D-14 1.00D-09 XBig12= 3.60D+02 3.45D+00. 144 vectors produced by pass 2 Test12= 2.49D-14 1.00D-09 XBig12= 1.61D+00 2.31D-01. 144 vectors produced by pass 3 Test12= 2.49D-14 1.00D-09 XBig12= 1.17D-03 3.17D-03. 121 vectors produced by pass 4 Test12= 2.49D-14 1.00D-09 XBig12= 3.33D-07 3.20D-05. 19 vectors produced by pass 5 Test12= 2.49D-14 1.00D-09 XBig12= 2.74D-11 2.81D-07. 3 vectors produced by pass 6 Test12= 2.49D-14 1.00D-09 XBig12= 4.33D-15 6.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 719 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.61 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.909 12.843 303.427 -27.777 -2.501 214.488 548.038 49.668 541.681 -85.409 22.083 481.876 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9912S Tue Aug 1 09:52:11 2017 -88.31653 -18.80658 -18.80473 -18.79314 -18.79208 -18.78926 -18.77406 -14.06719 -14.02144 -14.00218 -13.99940 -13.99296 -10.00610 -9.99319 -9.99165 -9.98275 -9.98080 -9.97381 -9.97328 -9.97101 -9.96345 -9.95768 -9.94803 -9.94474 -9.93868 -9.93463 -9.93343 -9.93240 -9.91193 -7.90744 -5.92736 -5.92566 -5.92456 -1.00283 -0.98945 -0.96739 -0.94736 -0.94375 -0.92519 -0.90315 -0.89918 -0.85878 -0.82541 -0.81729 -0.78933 -0.74600 -0.73741 -0.71079 -0.70888 -0.69690 -0.67772 -0.64179 -0.61560 -0.60578 -0.59083 -0.58711 -0.58239 -0.56380 -0.54713 -0.53666 -0.52412 -0.51229 -0.50447 -0.49534 -0.48525 -0.47535 -0.46232 -0.45693 -0.45014 -0.43796 -0.43384 -0.43014 -0.42788 -0.42584 -0.41418 -0.41195 -0.40696 -0.40139 -0.39828 -0.39500 -0.39350 -0.38709 -0.37529 -0.37027 -0.36223 -0.35134 -0.35110 -0.34484 -0.33736 -0.33399 -0.32762 -0.32074 -0.31612 -0.29414 -0.27895 -0.27332 -0.26870 -0.26607 -0.26318 -0.26131 -0.25844 -0.25605 -0.25462 -0.24773 -0.24210 -0.23694 -0.22776 -0.22090 -0.19946 -0.19491 -0.13230 -0.08969 -0.06757 -0.05856 -0.04645 -0.03567 -0.01420 -0.00694 -0.00500 0.00395 0.03049 0.04195 0.05712 0.06489 0.06987 0.07768 0.08127 0.09481 0.09597 0.09922 0.10228 0.10919 0.11026 0.11544 0.11725 0.12126 0.12883 0.13671 0.13938 0.14066 0.14158 0.14865 0.15069 0.15417 0.16117 0.16535 0.16901 0.18282 0.18831 0.19164 0.19383 0.19813 0.19873 0.20761 0.21011 0.22065 0.22704 0.23479 0.23988 0.24216 0.24850 0.25008 0.26345 0.26560 0.26848 0.27445 0.27896 0.28110 0.28753 0.29139 0.29899 0.30681 0.31144 0.31841 0.32444 0.32681 0.33148 0.33395 0.33651 0.34384 0.34593 0.34803 0.35659 0.35872 0.36191 0.36672 0.37002 0.37903 0.38308 0.38641 0.38934 0.39475 0.39601 0.40144 0.40791 0.41245 0.41917 0.42610 0.42863 0.44172 0.44413 0.44560 0.45513 0.46778 0.47180 0.47428 0.48690 0.49901 0.50561 0.51178 0.51746 0.52307 0.52975 0.54478 0.55025 0.56509 0.57765 0.58516 0.59258 0.59659 0.60061 0.61051 0.61447 0.62269 0.63560 0.64026 0.64876 0.66167 0.66611 0.66896 0.67907 0.68205 0.70212 0.71033 0.71643 0.72459 0.73086 0.74175 0.75830 0.76485 0.76555 0.78469 0.79355 0.81084 0.81889 0.82382 0.83732 0.84902 0.86160 0.87235 0.87326 0.87685 0.88489 0.90534 0.91256 0.92263 0.92664 0.94090 0.95060 0.96043 0.96432 0.97435 0.98633 0.99184 0.99848 1.00470 1.01356 1.03082 1.03396 1.04129 1.05763 1.06106 1.07176 1.07194 1.08331 1.09729 1.10402 1.11977 1.13579 1.15058 1.17754 1.18973 1.19058 1.23418 1.24344 1.25810 1.28871 1.31287 1.32354 1.34068 1.36312 1.39816 1.41528 1.44673 1.47266 1.48488 1.52669 1.53115 1.55727 1.69163 1.69750 1.77549 1.82568 5.03605 5.08486 5.14894 7.35417 22.26507 22.34802 22.40891 22.46988 22.49066 22.50314 22.50660 22.53998 22.55142 22.57714 22.58943 22.60429 22.61906 22.63063 22.68171 22.71379 22.76458 31.45288 31.48072 31.52596 31.54875 31.56953 41.38201 41.41765 41.47375 41.49791 41.52045 41.56298 191.59067 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 S O O O O O O N N N N N 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 0.969365 -0.305969 -0.421532 -0.482170 -0.377664 -0.533445 -0.491606 -0.182672 -0.086662 -0.045919 -0.064122 -0.611507 -0.174841 -0.187633 -0.038157 -0.014662 -0.323400 0.158438 -0.238386 -0.103385 0.160704 -0.028210 -0.369116 -0.270533 -0.201057 -0.367009 -0.378355 0.457517 -0.797630 0.281954 0.240136 0.280745 0.252442 0.249181 0.225198 0.370757 0.365109 0.336243 0.241759 0.292740 0.328680 0.344379 0.330872 0.247637 0.251125 0.244572 0.230973 0.235118 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 S O O O O O O N N N N N C C C C C C C C C C C C C C C C C 0.969365 -0.305969 -0.050776 -0.117061 -0.377664 -0.533445 -0.491606 -0.182672 -0.086662 -0.045919 -0.064122 0.063744 0.107114 0.052503 0.242588 0.237779 0.150979 0.158438 0.097857 -0.103385 0.160704 -0.028210 -0.127357 0.022206 0.127623 -0.119371 -0.127230 0.457517 -0.086968 0.00000 -1.04335063e+00 4.51844988e-02 -1.52896177e+00 2.84909344e+02 1.28425446e+01 3.03427156e+02 -2.77767563e+01 -2.50126249e+00 2.14487895e+02 -8.6163 -8.0694 -0.0008 -0.0006 -0.0003 2.9022 12.3372 25.0211 33.5731 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.5421 24.8019 33.5053 37.8878 40.5137 46.8002 54.9598 64.5468 78.9085 83.6051 104.1965 126.1165 143.6907 156.5276 160.9713 178.7486 203.1507 214.1054 226.6466 234.1232 246.8590 255.3138 271.1465 272.4748 273.8347 296.3966 314.9468 326.1857 354.8272 380.6730 391.0993 404.2560 407.4101 444.2975 477.4603 493.5195 505.8629 509.3151 510.5123 524.2605 541.3393 547.6059 564.0236 570.4920 589.4535 604.5273 619.5913 634.6603 648.2849 668.4058 692.9545 700.1528 703.8975 774.4064 798.1510 806.4263 822.7580 825.9362 831.2453 853.0692 855.4437 862.6063 874.0386 924.2970 927.8871 931.1659 953.2662 959.1936 967.6512 971.2867 987.0079 990.7354 993.2316 997.7401 1026.6979 1037.7635 1048.4928 1049.4220 1058.3550 1071.0776 1093.3385 1123.9393 1126.7539 1157.9232 1193.2720 1195.8110 1217.5086 1219.3057 1235.8396 1238.3906 1245.0584 1255.2338 1268.1547 1280.8664 1303.2808 1308.5676 1314.0261 1320.1710 1331.3232 1357.1516 1360.6063 1366.8893 1376.6602 1381.8485 1385.7591 1394.6689 1399.0096 1409.0593 1428.1034 1435.7512 1466.5457 1469.4610 1473.5069 1475.5834 1544.4804 1577.7731 1590.0193 1590.7731 1631.1477 2952.9501 2982.0592 3012.2020 3018.3305 3021.0075 3035.4767 3065.1008 3065.3384 3095.7709 3132.5322 3141.2263 3149.7768 3164.8709 3168.8213 3204.6429 3496.4265 3540.8790 3609.8539 3696.4519 6.0833 6.2218 1.1664 2.8821 5.5882 6.2014 5.9027 6.8284 5.2373 6.4147 6.3789 7.5896 6.7375 6.2719 5.9373 9.8241 6.3392 1.3892 7.8649 3.9558 5.2061 3.6723 5.9255 5.6987 4.2162 5.0621 4.0143 5.7380 4.5435 4.9898 5.6067 4.0360 3.0380 4.4084 4.3388 1.3158 3.5885 1.6027 3.3382 4.2791 4.5221 1.0743 4.0696 4.9822 6.3660 5.6735 6.9660 6.8410 5.4142 8.7810 5.2573 3.4261 6.4294 4.7527 9.2295 4.2147 5.2120 7.0671 1.4172 5.6723 1.3839 1.6601 2.3000 4.9212 1.4974 6.9041 11.5663 2.4876 2.0664 1.3323 5.8268 1.4572 4.2158 1.3696 3.4154 2.9076 2.3785 1.6369 4.1366 3.1674 3.4025 3.9777 1.3254 1.3337 2.0085 1.2686 1.4865 3.0982 1.3232 1.6079 1.3096 1.2938 1.9081 1.7537 2.1591 1.2830 2.6258 2.8285 1.7067 1.3905 1.9277 1.3100 1.2532 6.8197 3.5856 2.6862 1.2236 1.4625 1.0914 2.8151 3.9784 1.1120 1.8369 1.1639 7.8460 1.8528 6.3447 6.1712 2.8357 1.0583 1.0393 1.0888 1.0901 1.0874 1.0960 1.0874 1.0943 1.1002 1.0912 1.0897 1.0970 1.0920 1.0961 1.1014 1.0646 1.0441 1.0672 1.1056 0.0005 0.0023 0.0008 0.0024 0.0054 0.0080 0.0105 0.0168 0.0192 0.0264 0.0408 0.0711 0.0820 0.0905 0.0906 0.1849 0.1541 0.0375 0.2380 0.1278 0.1869 0.1410 0.2567 0.2493 0.1863 0.2620 0.2346 0.3597 0.3370 0.4260 0.5053 0.3886 0.2971 0.5127 0.5828 0.1888 0.5410 0.2449 0.5126 0.6929 0.7808 0.1898 0.7628 0.9554 1.3032 1.2216 1.5756 1.6235 1.3407 2.3114 1.4874 0.9895 1.8769 1.6793 3.4642 1.6149 2.0787 2.8404 0.5770 2.4321 0.5967 0.7278 1.0352 2.4771 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