Gaussian 09 GINC-KIMIK2133 CBGUSER 000074122 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.2273999999999 0 1 AuxInfo=1/0/N:10,9,7,5,3,4,22,20,21,6,18,19,12,13,15,16,8,11,17,14,1,2/E:(8,9)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:50NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s9;s1;s11;s11;s2;s12s14;s13s14;s2;s17;s17;s18;s19;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;s10;s12;s13;s15;s16;s2;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23141.inp" -scrdir="/scratch/" chk=000074122.chk nprocshared=8 mem=31GB #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 000074122 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 8 11 37 14 17 45 4 5 23 24 6 25 26 7 27 28 8 29 30 9 31 32 33 34 10 35 36 38 39 40 12 13 15 41 16 42 15 16 43 44 18 19 20 46 21 47 22 48 22 49 50 1.4431 1.3861 1.0143 1.4104 1.4084 1.0163 1.5323 1.5318 1.0976 1.0973 1.5322 1.0969 1.0968 1.5298 1.0971 1.0969 1.5272 1.0974 1.0974 1.5292 1.0967 1.0966 1.0967 1.0968 1.5205 1.0963 1.0961 1.0944 1.0947 1.0947 1.3949 1.395 1.3947 1.0872 1.3949 1.0859 1.3949 1.395 1.087 1.0865 1.395 1.3949 1.3947 1.087 1.3949 1.0864 1.3948 1.0861 1.3949 1.086 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A89 A90 8 8 11 14 14 17 4 4 4 5 5 23 3 3 3 6 6 25 3 3 3 7 7 27 4 4 4 8 8 29 5 5 5 9 9 31 1 1 1 6 6 33 7 7 7 10 10 35 9 9 9 38 38 39 1 1 12 11 11 15 11 11 16 2 2 15 12 12 14 13 13 14 2 2 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 11 37 37 17 45 45 5 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 6 33 34 33 34 34 10 35 36 35 36 36 38 39 40 39 40 40 12 13 13 15 41 41 16 42 42 15 16 16 14 43 43 14 44 44 18 19 19 20 46 46 21 47 47 22 48 48 22 49 49 21 50 50 123.743 118.669 117.5879 132.6381 113.6346 113.7273 115.962 108.3864 108.6991 108.3332 108.7549 106.2847 113.4203 109.0866 108.8163 109.0717 109.4507 106.7814 113.4911 108.6476 109.0566 109.4932 109.19 106.7407 112.5876 109.2903 109.3753 109.3421 109.6009 106.4567 111.2234 109.559 109.4467 109.4888 109.8823 107.1508 110.8279 110.0863 110.1436 108.7465 108.6561 108.3205 111.4915 109.8528 109.8852 109.0809 109.1949 107.2337 110.2676 110.9812 111.0043 108.0948 108.078 108.3094 120.0007 119.9959 120.0034 120.0021 120.7663 119.2316 119.9932 122.4415 117.5647 120.0161 119.9834 120.0005 120.0053 119.3197 120.675 119.9956 118.4104 121.58 120.0168 119.9886 119.9946 120.0062 120.6834 119.3104 119.9945 121.6182 118.3725 119.9983 120.0072 119.9945 120.0008 120.0132 119.9852 120.0055 119.9974 119.997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D129 11 11 11 37 37 37 8 8 37 37 17 17 45 45 14 14 45 45 5 5 5 23 23 23 24 24 24 4 4 4 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 7 7 7 35 35 35 36 36 36 1 1 13 13 1 1 12 12 11 11 41 41 11 11 42 42 2 2 16 16 2 2 15 15 2 2 19 19 2 2 18 18 17 17 46 46 17 17 47 47 18 18 48 48 19 19 49 49 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 8 8 8 8 8 8 11 11 11 11 14 14 14 14 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 6 33 34 6 33 34 12 13 12 13 15 16 15 16 18 19 18 19 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 1 33 34 1 33 34 1 33 34 10 35 36 10 35 36 10 35 36 38 39 40 38 39 40 38 39 40 15 41 15 41 16 42 16 42 14 43 14 43 14 44 14 44 12 43 12 43 13 44 13 44 20 46 20 46 21 47 21 47 22 48 22 48 22 49 22 49 21 50 21 50 20 50 20 50 179.7923 -59.8609 59.5211 -0.3324 120.0144 -120.6036 -179.9921 -0.0467 0.1313 -179.9233 -149.951 29.9623 30.0418 -150.0449 -150.0473 29.9655 29.9598 -150.0273 -176.5067 -54.725 61.4216 -54.4666 67.3151 -176.5382 60.6503 -177.5681 -61.4214 177.3546 -60.5939 55.395 55.2863 177.3378 -66.6733 -59.8316 62.2199 178.2088 -177.354 -55.6408 60.5427 60.856 -177.4308 -61.2473 -55.636 66.0772 -177.7393 176.2646 55.0809 -62.1333 54.6843 -66.4994 176.2865 -61.85 176.9663 59.7521 179.7384 58.5976 -59.1085 58.0546 -63.0862 179.2077 -58.2859 -179.4267 62.8672 178.6577 57.6139 -60.1326 -60.1175 178.8386 61.0922 57.3098 -63.7341 178.5195 179.9585 60.2089 -60.298 -58.5483 -178.2979 61.1952 58.3476 -61.402 178.0911 179.9361 -0.0666 -0.0094 179.9879 -179.9369 -0.246 0.0086 179.6995 0.007 179.9215 -179.9903 -0.0758 -0.0054 178.6566 -179.7111 -1.0491 179.9094 -0.0039 -0.0039 -179.9172 -179.9103 1.4711 0.0031 -178.6155 -179.9653 0.07 0.0219 -179.9429 179.9746 1.396 -0.0126 -178.5911 -0.0231 179.9904 179.9422 -0.0444 0.0045 -179.676 178.6288 -1.0517 0.015 179.9349 -179.9985 -0.0786 -0.0057 -179.9256 179.6749 -0.245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 280 300 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= 17766 NPrTT= 88956 LenC2= 12263 LenP2D= 37809. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.43D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 280 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00244 0.00292 0.00340 0.00348 0.00361 0.00380 0.00439 0.00497 0.01040 0.01300 0.01557 0.01610 0.01875 0.02003 0.02076 0.02086 0.02142 0.02151 0.02155 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02158 0.02159 0.02167 0.02220 0.02318 0.02679 0.03456 0.03459 0.03471 0.03483 0.03547 0.03560 0.04424 0.04792 0.04805 0.04810 0.04822 0.04852 0.04882 0.05544 0.05604 0.05615 0.08326 0.08392 0.08432 0.08446 0.08457 0.08464 0.09225 0.12199 0.12255 0.12273 0.12282 0.12292 0.12295 0.12714 0.15588 0.15875 0.15963 0.15998 0.15999 0.16000 0.16000 0.16000 0.16000 0.16002 0.16006 0.16013 0.16059 0.16135 0.21165 0.21850 0.21907 0.21911 0.21916 0.21932 0.21956 0.21995 0.22007 0.22067 0.22626 0.22682 0.23079 0.23614 0.24391 0.24626 0.25320 0.29208 0.29252 0.29296 0.29485 0.29600 0.29880 0.30618 0.30999 0.33860 0.33962 0.33972 0.33977 0.34006 0.34022 0.34027 0.34035 0.34039 0.34049 0.34056 0.34088 0.34107 0.34187 0.34274 0.34293 0.34520 0.35121 0.35150 0.35157 0.35217 0.35253 0.35271 0.35318 0.35375 0.35654 0.39101 0.42135 0.42202 0.42237 0.42761 0.43709 0.44837 0.45281 0.45388 0.45612 0.45975 0.46420 0.46484 0.46486 0.46634 0.47201 0.47683 0.51282 RFO step: Lambda=-7.31642129D-08. 1 2 3 0.00102334 0.00000131 0.00000000 0.00000048 0.00000014 0.00000014 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 A89 A90 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 D129 2.76622 2.64004 1.92573 2.69229 2.65976 1.92937 2.92002 2.92027 2.09787 2.09791 2.91841 2.09721 2.09690 2.92044 2.09798 2.09811 2.91272 2.09743 2.09687 2.92137 2.09815 2.09813 2.10341 2.10218 2.91794 2.09623 2.09620 2.08929 2.09098 2.09094 2.69702 2.69505 2.65553 2.07428 2.66358 2.06803 2.68821 2.68178 2.07354 2.06814 2.69704 2.69415 2.66159 2.07497 2.66553 2.06658 2.67520 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2.92006 2.92030 2.09785 2.09790 2.91842 2.09721 2.09690 2.92041 2.09799 2.09812 2.91269 2.09744 2.09685 2.92132 2.09818 2.09816 2.10347 2.10215 2.91788 2.09626 2.09623 2.08928 2.09099 2.09095 2.69701 2.69518 2.65553 2.07429 2.66341 2.06804 2.68817 2.68184 2.07355 2.06818 2.69700 2.69421 2.66161 2.07497 2.66541 2.06660 2.67514 2.07176 2.67359 2.07218 2.06907 2.16659 2.05442 2.06216 2.24694 2.01864 2.01761 1.97640 1.90685 1.90872 1.90637 1.90655 1.85501 1.97241 1.90560 1.90724 1.90897 1.90934 1.85669 1.97751 1.90759 1.90729 1.90694 1.90631 1.85415 1.96626 1.90770 1.90916 1.90721 1.90457 1.86628 1.97765 1.90897 1.90794 1.90588 1.90539 1.85393 1.93439 1.92902 1.92450 1.90839 1.90453 1.86144 1.97222 1.90467 1.90530 1.91191 1.91170 1.85429 1.94654 1.93725 1.93709 1.88114 1.88114 1.87789 2.10016 2.12899 2.05403 2.11207 2.08594 2.08509 2.11217 2.09688 2.07398 2.07634 2.14677 2.05863 2.11540 2.08402 2.08375 2.11371 2.07924 2.08990 2.06752 2.14758 2.06758 2.10746 2.08290 2.09280 2.09674 2.09341 2.09253 2.10614 2.08208 2.09494 2.11625 2.07557 2.09131 2.07212 2.10506 2.10600 3.10309 -1.06145 0.99232 -0.04555 2.07310 -2.15632 -3.12957 0.00702 0.01910 -3.12749 -2.59487 0.60565 0.54940 -2.53327 -2.88383 0.29248 0.25508 -2.85179 3.13270 -1.02182 1.00236 -1.02154 1.10714 3.13132 1.00216 3.13083 -1.12818 3.12733 -1.02489 0.99738 0.99811 3.12908 -1.13184 -1.02411 1.10686 3.12913 3.11182 -1.04758 0.99036 0.98503 3.10882 -1.13642 -1.04221 1.08157 3.11952 3.13831 1.00760 -1.01554 1.00697 -1.12374 3.13630 -1.01439 3.13809 1.11494 3.12352 0.99277 -1.03714 0.99946 -1.13129 3.12199 -1.03561 3.11683 1.08692 3.13568 1.00404 -1.01568 -1.01508 3.13647 1.11675 1.00492 -1.12672 3.13675 -3.14130 1.04398 -1.04351 -1.01372 -3.11162 1.08407 1.01364 -1.08426 3.11144 -3.13072 -0.00397 0.01566 -3.14077 -3.12892 -0.00704 0.00780 3.12968 -0.02407 3.11196 3.13235 -0.01480 -0.02345 3.09033 3.13761 -0.03179 -3.07723 0.06992 0.00842 -3.12761 3.09836 -0.01525 0.01513 -3.09848 -3.10939 0.03846 -0.00090 -3.13623 3.11464 0.00698 0.00777 -3.09989 -0.00918 3.14040 3.12612 -0.00749 -0.00474 -3.13452 3.10294 -0.02684 0.01217 -3.13353 -3.13747 0.00001 -0.00525 3.14046 3.12443 -0.01305 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000052 0.000009 0.005539 0.001024 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.103622e-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 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 8 11 37 14 17 45 4 5 23 24 6 25 26 7 27 28 8 29 30 9 31 32 33 34 10 35 36 38 39 40 12 13 15 41 16 42 15 16 43 44 18 19 20 46 21 47 22 48 22 49 50 1.4638 1.397 1.0191 1.4247 1.4075 1.021 1.5452 1.5453 1.1101 1.1102 1.5444 1.1098 1.1096 1.5454 1.1102 1.1103 1.5413 1.1099 1.1096 1.5459 1.1103 1.1103 1.1131 1.1124 1.5441 1.1093 1.1093 1.1056 1.1065 1.1065 1.4272 1.4262 1.4052 1.0977 1.4095 1.0944 1.4225 1.4191 1.0973 1.0944 1.4272 1.4257 1.4085 1.098 1.4105 1.0936 1.4157 1.0963 1.4148 1.0965 1.0949 -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 = -0.0001|-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 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 A89 A90 8 8 11 14 14 17 4 4 4 5 5 23 3 3 3 6 6 25 3 3 3 7 7 27 4 4 4 8 8 29 5 5 5 9 9 31 1 1 1 6 6 33 7 7 7 10 10 35 9 9 9 38 38 39 1 1 12 11 11 15 11 11 16 2 2 15 12 12 14 13 13 14 2 2 18 17 17 20 17 17 21 18 18 22 19 19 22 20 20 21 1 1 1 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 11 37 37 17 45 45 5 23 24 23 24 24 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 9 31 32 31 32 32 6 33 34 33 34 34 10 35 36 35 36 36 38 39 40 39 40 40 12 13 13 15 41 41 16 42 42 15 16 16 14 43 43 14 44 44 18 19 19 20 46 46 21 47 47 22 48 48 22 49 49 21 50 50 124.1305 117.7171 118.1519 128.7673 115.6434 115.5891 113.2451 109.2525 109.3617 109.226 109.2371 106.2815 113.0088 109.1841 109.2797 109.3751 109.3961 106.3807 113.301 109.2977 109.2809 109.2592 109.2224 106.2363 112.655 109.3059 109.3843 109.2759 109.1272 106.9282 113.3066 109.3763 109.3162 109.1983 109.1703 106.2286 110.8332 110.5172 110.2736 109.338 109.1199 106.6575 112.999 109.1295 109.1655 109.5414 109.5308 106.2497 111.5262 110.9976 110.9873 107.7806 107.7803 107.5973 120.3269 121.9832 117.6894 121.0134 119.5174 119.4637 121.017 120.1535 118.8199 118.9561 123.009 117.9527 121.2011 119.4043 119.3939 121.1054 119.1206 119.7544 118.4569 123.0527 118.4616 120.7496 119.3455 119.904 120.1372 119.957 119.877 120.6737 119.2962 120.0286 121.2507 118.9188 119.827 118.7231 120.6066 120.6699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D128 11 11 11 37 37 37 8 8 37 37 17 17 45 45 14 14 45 45 5 5 5 23 23 23 24 24 24 4 4 4 23 23 23 24 24 24 3 3 3 25 25 25 26 26 26 3 3 3 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 7 7 7 35 35 35 36 36 36 1 1 13 13 1 1 12 12 11 11 41 41 11 11 42 42 2 2 16 16 2 2 15 15 2 2 19 19 2 2 18 18 17 17 46 46 17 17 47 47 18 18 48 48 19 19 49 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 8 8 8 8 8 8 11 11 11 11 14 14 14 14 17 17 17 17 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 6 33 34 6 33 34 12 13 12 13 15 16 15 16 18 19 18 19 6 25 26 6 25 26 6 25 26 7 27 28 7 27 28 7 27 28 8 29 30 8 29 30 8 29 30 9 31 32 9 31 32 9 31 32 1 33 34 1 33 34 1 33 34 10 35 36 10 35 36 10 35 36 38 39 40 38 39 40 38 39 40 15 41 15 41 16 42 16 42 14 43 14 43 14 44 14 44 12 43 12 43 13 44 13 44 20 46 20 46 21 47 21 47 22 48 22 48 22 49 22 49 21 50 21 50 20 50 20 177.8294 -60.7911 56.8876 -2.4219 118.9577 -123.3637 -179.2633 0.4487 0.9889 -179.2991 -148.7408 34.6256 31.4249 -145.2087 -165.2505 16.7361 14.5838 -163.4296 179.5106 -58.5268 57.4523 -58.5084 63.4542 179.4334 57.4361 179.3986 -64.6222 179.1844 -58.721 57.1495 57.1886 179.2832 -64.8464 -58.6715 63.4231 179.2935 178.2744 -60.0406 56.7235 56.4191 178.1041 -65.1318 -59.7327 61.9523 178.7164 179.8398 57.7625 -58.1625 57.7238 -64.3536 179.7214 -58.0926 179.8301 63.9051 178.95 56.8789 -59.4284 57.248 -64.823 178.8696 -59.3533 178.5757 62.2683 179.6841 57.5547 -58.1741 -58.1393 179.7312 64.0025 57.6051 -64.5243 179.7469 -179.9701 59.8306 -59.7781 -58.0718 -178.2712 62.1202 58.0931 -62.1062 178.2851 -179.3699 -0.2199 0.906 -179.944 -179.2864 -0.4235 0.4329 179.2957 -1.3789 178.3121 179.4706 -0.8383 -1.333 177.054 179.7893 -1.8237 -176.326 3.983 0.4783 -179.2127 177.5314 -0.8455 0.866 -177.511 -178.1709 2.1726 -0.0649 -179.7215 178.4674 0.4198 0.4541 -177.5935 -0.5166 179.9346 179.1381 -0.4108 -0.2726 -179.5896 177.7766 -1.5404 0.6961 -179.5373 -179.7584 0.0083 -0.3035 179.9299 179.0073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 268.2273999999999 AuxInfo=1/0/N:10,9,7,5,3,4,22,20,21,6,18,19,12,13,15,16,8,11,17,14,1,2/E:(8,9)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:50NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s9;s1;s11;s11;s2;s12s14;s13s14;s2;s17;s17;s18;s19;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;s10;s12;s13;s15;s16;s2;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.586203 0.000000 5.006895 10.417790 0.000000 3.814073 9.015524 1.532347 0.000000 6.368065 11.601134 1.531755 2.597967 0.000000 2.445780 7.922948 2.561689 1.532223 3.955472 0.000000 7.564248 12.953185 2.560227 3.954477 1.529825 5.118580 0.000000 1.443064 6.499478 3.920152 2.545089 5.142831 1.527165 6.455472 0.000000 8.873421 14.118273 3.906304 5.122223 2.524360 6.440879 1.529158 7.667005 0.000000 10.084911 15.451316 5.080202 6.436907 3.878009 7.639248 2.520688 8.960909 1.520493 0.000000 1.386116 4.200088 6.321133 5.028321 7.619947 3.775162 8.878713 2.495177 10.140902 11.396816 0.000000 2.408405 3.705154 7.394198 6.219862 8.775267 4.837333 9.944849 3.757946 11.276050 12.463508 1.394857 0.000000 2.408489 3.705117 6.785689 5.339503 7.909974 4.387587 9.291786 2.885129 10.421254 11.773674 1.395020 2.416147 0.000000 4.175813 1.410390 9.031584 7.651305 10.244823 6.522682 11.575004 5.120004 12.766824 14.080338 2.789698 2.415910 2.416073 0.000000 3.682013 2.429685 8.687779 7.437301 10.022390 6.127350 11.245915 4.910691 12.538816 13.766566 2.415810 1.394651 2.789809 1.394928 0.000000 3.682308 2.429309 8.176404 6.718695 9.274480 5.779165 10.673052 4.280073 11.776329 13.145583 2.416100 2.789851 1.394948 1.394954 2.416114 0.000000 6.621299 1.408357 11.261363 9.808109 12.353093 8.845387 13.759234 7.365727 14.843426 16.225476 5.256712 4.955685 4.496923 2.581398 3.751741 3.120413 0.000000 7.851221 2.428018 12.483906 11.015800 13.548814 10.074719 14.968931 8.586565 16.031308 17.425855 6.479784 6.123649 5.702847 3.752415 4.852571 4.309065 1.395029 0.000000 6.664417 2.427593 11.034499 9.575235 12.055141 8.726957 13.481416 7.247938 14.502123 15.906581 5.388212 5.310667 4.495778 3.119866 4.307559 3.249925 1.394937 2.416116 0.000000 8.944957 3.703407 13.409639 11.915635 14.396860 11.075931 15.850960 9.564612 16.842312 18.270420 7.598671 7.353929 6.694147 4.956389 6.123364 5.312590 2.416086 1.394740 2.789884 0.000000 7.923830 3.703204 12.071998 10.598186 13.001067 9.866019 14.454596 8.383735 15.393979 16.827659 6.692287 6.692268 5.701060 4.496629 5.701308 4.496458 2.416035 2.789691 1.394937 2.416002 0.000000 8.976872 4.198105 13.219670 11.724669 14.142015 10.981548 15.610396 9.474162 16.542291 17.987803 7.690171 7.597606 6.693325 5.256888 6.478740 5.389613 2.789749 2.415791 2.416064 1.394799 1.394882 0.000000 5.098922 10.590381 1.097636 2.148011 2.146803 2.747285 2.751970 4.188773 4.190511 5.179592 6.446425 7.413778 7.044661 9.193078 8.742938 8.432491 11.531871 12.718923 11.431753 13.720688 12.536902 13.636616 0.000000 5.130820 10.586673 1.097339 2.151840 2.152042 2.800090 2.793707 4.198017 4.180975 5.202879 6.463788 7.446299 7.035159 9.194572 8.764939 8.418728 11.436347 12.713045 11.151219 13.638575 12.195980 13.400370 1.756261 0.000000 4.115235 9.020939 2.156498 1.096885 2.807850 2.156198 4.223328 2.788490 5.231672 6.599753 5.206213 6.453597 5.349400 7.695239 7.596212 6.683813 9.786717 10.915441 9.619594 11.801319 10.614246 11.663068 2.516327 3.055834 0.000000 4.092253 8.975607 2.152980 1.096835 2.853626 2.161023 4.277268 2.753545 5.269882 6.653724 5.172878 6.428143 5.300727 7.652647 7.564455 6.633349 9.641593 10.879160 9.257550 11.683062 10.190279 11.368181 3.050414 2.476716 1.760945 0.000000 6.586212 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4.776224 6.212094 6.123498 6.755003 9.655219 9.662940 8.643275 8.660608 11.166384 11.149876 7.094525 7.095708 12.239533 12.227051 6.233297 6.211821 13.682589 13.698439 4.716884 15.735688 14.852145 14.837291 2.483918 5.005907 0.000000 4.630290 2.749359 8.849165 7.337761 9.794331 6.555377 11.271665 5.016529 12.302587 13.748657 3.450831 3.909890 2.164679 2.180199 3.432108 1.094413 2.933769 4.154228 2.749613 4.969499 3.873831 4.867031 9.132947 9.208618 7.139146 7.235524 9.726764 9.638014 7.008598 6.950522 11.564136 11.489760 4.834833 4.756428 12.172696 12.249555 5.501116 14.494375 14.027563 13.959989 5.007413 2.469832 4.344395 0.000000 6.169532 1.020978 11.139980 9.793904 12.366070 8.594566 13.702115 7.237372 14.941822 16.265606 4.800337 4.010983 4.496074 2.081145 2.640184 3.321187 2.065122 2.565030 3.358760 3.962391 4.511472 4.770364 11.202420 11.333274 9.753634 9.909091 12.462680 12.330724 8.829813 8.686089 13.865503 13.748656 7.380992 7.195033 14.907936 15.021273 6.581691 17.136445 16.445137 16.340911 4.718497 5.433092 2.482571 3.658661 0.000000 8.288733 2.651171 13.125443 11.704199 14.245937 10.635946 15.648356 9.193019 16.799834 18.183394 6.898858 6.294031 6.276353 4.051061 4.940381 4.909329 2.186003 1.098027 3.446890 2.175185 3.912273 3.446474 13.233659 13.389929 11.556352 11.738360 14.280937 14.119563 10.943279 10.782921 15.877644 15.733690 9.219529 9.021097 16.687768 16.829593 8.809287 18.997919 18.421438 18.291047 7.058787 7.018463 4.792342 4.735318 2.349818 0.000000 5.920423 2.749255 10.255078 8.771071 11.214792 7.940121 12.678402 6.453837 13.711863 15.151030 4.704834 4.788610 3.732213 2.826676 3.994453 2.658821 2.187598 3.446786 1.093589 3.920130 2.173100 3.447644 10.675463 10.420544 8.783484 8.472138 10.988864 11.214215 8.122751 8.487375 12.822254 13.016144 6.022561 6.508671 13.704909 13.527764 6.660885 15.896113 15.309766 15.467399 5.778738 4.157756 4.583717 2.322849 3.730416 4.357064 0.000000 10.129653 4.601549 14.768081 13.277056 15.757968 12.364387 17.227698 10.853872 18.267441 19.714975 8.748727 8.343823 7.881348 5.938411 7.031855 6.474470 3.452198 2.167215 3.923383 1.096326 3.433259 2.181600 15.002398 15.048561 13.097122 13.150969 15.659879 15.598604 12.674718 12.658294 17.477264 17.422695 10.678995 10.658417 18.124333 18.183511 10.762257 20.457368 19.971940 19.917659 9.196146 8.424941 6.993362 5.968131 4.651997 2.492344 5.016378 0.000000 8.295480 4.650558 12.275717 10.767605 13.068288 10.128421 14.570322 8.645086 15.461064 16.945509 7.138264 7.271406 6.039798 5.172319 6.399363 4.972907 3.444657 3.910747 2.165159 3.432210 1.096543 2.178813 12.789053 12.472507 10.712299 10.329971 12.717691 13.009849 10.332344 10.757691 14.747668 14.999821 8.071816 8.618242 15.404562 15.166619 9.082035 17.600408 17.133800 17.346021 8.252966 6.227626 6.852739 4.288715 5.473256 5.008763 2.485712 4.345064 0.000000 10.154677 5.361564 14.414798 12.890546 15.253040 12.168650 16.763132 10.644862 17.678934 19.168997 8.867153 8.758837 7.807387 6.383583 7.625159 6.518028 3.955299 3.447248 3.453918 2.186608 2.186485 1.094908 14.825970 14.667640 12.746962 12.560902 14.983814 15.120389 12.436876 12.667679 16.991521 17.111681 10.220948 10.506383 17.557859 17.448126 10.899381 19.834335 19.405212 19.504488 9.709003 8.123248 7.834411 5.811259 5.845624 4.351507 4.350397 2.521765 2.518727 0.000000 0.9175870 0.0516968 0.0494385 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= 247 247 248 248 248 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 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= 17766 NPrTT= 88956 LenC2= 12149 LenP2D= 37392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.96D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 247 247 247 247 247 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -886.719423513712 -886.891484340752 -0.172060827041 -887.179628491836 -0.288144151084 -887.171961582344 0.007666909491 -887.197547243810 -0.025585661466 -887.198427510630 -0.000880266819 -887.198481896914 -0.000054386284 -887.198495700216 -0.000013803302 -887.198685004694 -0.000189304478 -887.198685050083 -0.000000045388 -887.198685387782 -0.000000337699 -887.198685564408 -0.000000176626 -887.198685576504 -0.000000012096 -887.198685576879 -0.000000000376 -887.198685576888 -0.000000000008 -887.198685576934 -0.000000000047 -887.198685577 16 8.836667999466e+02 -5.143591400381e+03 1.830988985683e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510521. IVT= 251042 IEndB= 251042 NGot= 4160749568 MDV= 3429865876 LenX= 3429865876 LenY= 3429789259 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.10532275e+00 4.71150737e-01 5.96839555e-03 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 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002886995 0.010340557 -0.003389911 0.017150699 0.019260317 0.005913514 0.000155853 0.004630678 0.000226154 -0.002538526 -0.001475439 0.000385552 0.007377235 0.002353081 -0.001151297 -0.002791482 -0.001234731 -0.000853052 0.005883153 -0.007293881 0.001564030 -0.005760257 0.004015811 -0.001258290 -0.001647749 0.005360354 -0.000888766 -0.005613100 -0.003192754 0.000531616 -0.026727203 -0.000720219 -0.001899792 0.011081194 0.013635891 -0.001352845 0.009507275 -0.017456645 0.005316906 0.022771835 -0.017774232 -0.002378158 -0.003964133 0.012740649 -0.003665437 -0.009378719 -0.009987121 0.002805236 -0.029021618 0.013778333 0.000213071 0.013462974 0.006162964 0.009707733 -0.007533800 -0.015592840 -0.013361882 0.007004536 0.002673207 0.003098816 -0.003682414 -0.003962355 -0.004016932 0.011622725 -0.014486407 -0.001202354 -0.001805398 0.007899415 0.003582122 -0.001035388 0.002847217 -0.007907737 0.000963086 -0.003193492 0.007652709 0.002666707 -0.007120093 -0.003781439 0.000393368 -0.007718919 -0.003617208 0.000582138 -0.003225575 0.007743763 -0.000541754 0.002233193 -0.007858110 -0.001233923 0.006000632 0.005027386 -0.001307407 0.003277914 -0.007385680 -0.002229684 0.006592803 0.004093811 0.001856956 -0.009703124 -0.003625598 0.001388070 -0.005734765 0.008633772 0.002573705 -0.003383455 0.006868394 0.003019991 -0.006320348 -0.003827048 -0.003187165 0.002877485 -0.001095728 -0.007300839 -0.003807944 0.000741597 -0.001937830 0.002875138 -0.006497626 -0.002323933 0.005797811 0.003788216 -0.003912714 0.005124318 -0.001677853 -0.005760005 -0.001963630 0.000533611 0.005009410 0.003946494 -0.002122225 0.005296593 -0.003117608 0.001174030 0.003026297 0.004498785 0.003002713 -0.000741911 0.005366747 0.004578676 -0.005745968 0.003700081 -0.000991731 0.005431814 0.000246195 0.003688117 -0.001773189 -0.004535754 -0.004623600 0.004157492 -0.005234736 -0.000441245 0.029021618 0.007203186 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -887.213025258568 -887.213150350762 -0.000125092194 -887.213146467149 0.000003883613 -887.213151277432 -0.000004810283 -887.213541768011 -0.000390490579 -887.213541800482 -0.000000032470 -887.213541944405 -0.000000143923 -887.213542068030 -0.000000123626 -887.213542085362 -0.000000017331 -887.213542085574 -0.000000000212 -887.213542085615 -0.000000000041 -887.213542086 11 8.823545343722e+02 -5.102118167511e+03 1.810978382007e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741510521. IVT= 251042 IEndB= 251042 NGot= 4160749568 MDV= 3429865876 LenX= 3429865876 LenY= 3429789259 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -14.011775 -14.002968 -9.939009 -9.936208 -9.930349 -9.930173 -9.902742 -9.896843 -9.896748 -9.894804 -9.894480 -9.893276 -9.893252 -9.892208 -9.891371 -9.891141 -9.889107 -9.888785 -9.887364 -9.887310 -9.885079 -9.879922 -0.855294 -0.847175 -0.762646 -0.745965 -0.732777 -0.711615 -0.682652 -0.669642 -0.664646 -0.660004 -0.638385 -0.618074 -0.583259 -0.559688 -0.547821 -0.541258 -0.525829 -0.520718 -0.515442 -0.511606 -0.473075 -0.470050 -0.456751 -0.436747 -0.433293 -0.421248 -0.417593 -0.390968 -0.390371 -0.384733 -0.379805 -0.376648 -0.369274 -0.368991 -0.365204 -0.360684 -0.357834 -0.343759 -0.340645 -0.335866 -0.326287 -0.322653 -0.313593 -0.312100 -0.304605 -0.296029 -0.295205 -0.292928 -0.288165 -0.281356 -0.281114 -0.275385 -0.274142 -0.265668 -0.238932 -0.216372 -0.212367 -0.181503 -0.139357 -0.029494 -0.023880 -0.021609 0.010054 0.060535 0.071541 0.079785 0.081651 0.088312 0.095046 0.101750 0.109031 0.111666 0.114145 0.117163 0.122871 0.130705 0.134603 0.143277 0.146813 0.147980 0.148031 0.152588 0.157518 0.159895 0.160239 0.164232 0.167151 0.173171 0.177212 0.177998 0.181279 0.187351 0.192640 0.194998 0.199111 0.203252 0.205929 0.213985 0.217879 0.224804 0.227932 0.233782 0.239514 0.240353 0.244935 0.249167 0.261228 0.272332 0.275958 0.278359 0.278932 0.286482 0.288504 0.297154 0.298257 0.303776 0.307828 0.309436 0.310639 0.315511 0.319257 0.326124 0.328825 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5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 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 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 1 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 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 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S 1.15904 0.83128 0.80804 0.73626 0.94494 0.97825 1.20816 0.11639 0.18047 0.47025 1.15903 0.83124 0.80836 0.76390 0.95616 0.98460 1.19573 0.14417 0.19846 0.48135 1.17431 0.81422 0.72346 0.62021 0.85761 0.88035 0.91382 0.05140 0.14089 0.19967 1.17430 0.81423 0.72337 0.61930 0.86060 0.87686 0.91678 0.05071 0.13588 0.19271 1.17431 0.81422 0.72370 0.61914 0.86112 0.87738 0.91320 0.05096 0.14121 0.19708 1.17429 0.81419 0.72107 0.64030 0.85621 0.88489 0.91868 0.06691 0.17219 0.20904 1.17432 0.81424 0.72484 0.61224 0.85878 0.87815 0.91247 0.04750 0.13467 0.19579 1.17431 0.81426 0.73027 0.62656 0.84013 0.85198 0.94113 0.06622 0.10558 0.19793 1.17431 0.81428 0.72444 0.60739 0.85390 0.87988 0.91508 0.04389 0.14797 0.19540 1.17426 0.81436 0.72494 0.68441 0.87365 0.90955 0.91559 0.15046 0.21693 0.23171 1.17439 0.81414 0.76625 0.29636 0.83578 0.92990 0.80781 -0.08081 -0.17710 0.16291 1.17432 0.81415 0.74415 0.53677 0.91182 0.90138 0.81787 0.12030 0.13505 0.26414 1.17431 0.81412 0.74413 0.54298 0.91985 0.90040 0.81596 0.05857 0.13381 0.26942 1.17433 0.81419 0.75712 0.32506 0.81191 0.93243 0.84145 -0.07567 -0.18093 0.13849 1.17436 0.81409 0.74794 0.54897 0.92218 0.90683 0.79172 0.14516 0.14313 0.24450 1.17435 0.81404 0.74803 0.55210 0.91443 0.92060 0.78843 0.07646 0.16374 0.24539 1.17442 0.81414 0.76745 0.31039 0.88085 0.85257 0.83071 -0.09283 -0.05688 0.06325 1.17433 0.81414 0.74527 0.54345 0.89238 0.90380 0.83336 0.09029 0.21447 0.23852 1.17432 0.81414 0.74830 0.52551 0.92914 0.88186 0.82185 0.18421 0.09248 0.21827 1.17443 0.81416 0.75703 0.51047 0.91456 0.88326 0.80189 0.14157 0.00839 0.19190 1.17443 0.81414 0.75593 0.52422 0.89739 0.89698 0.80449 -0.01351 0.15005 0.21243 1.17438 0.81423 0.75007 0.52409 0.90062 0.89468 0.81956 0.08713 0.12278 0.18731 0.51358 0.29479 0.51361 0.29464 0.51331 0.29280 0.51339 0.29089 0.51351 0.29599 0.51349 0.29656 0.51285 0.28063 0.51278 0.27737 0.51351 0.29831 0.51350 0.29857 0.51379 0.27726 0.51391 0.27682 0.51413 0.29067 0.51414 0.29043 0.50002 0.20756 0.51134 0.27256 0.51092 0.27925 0.51093 0.27926 0.51596 0.27097 0.51812 0.24345 0.51574 0.25648 0.51561 0.22370 0.49924 0.21211 0.51600 0.26683 0.51559 0.22232 0.51679 0.26410 0.51682 0.26493 0.51620 0.26017 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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.433073 -0.523004 -0.375934 -0.364734 -0.372308 -0.457780 -0.352981 -0.348383 -0.356544 -0.695862 0.470380 -0.419937 -0.373547 0.461610 -0.438874 -0.397566 0.455921 -0.450030 -0.390087 -0.197651 -0.216550 -0.274842 0.191622 0.191753 0.193893 0.195718 0.190497 0.189947 0.206519 0.209847 0.188185 0.187929 0.208944 0.209275 0.195195 0.195433 0.292418 0.216103 0.209823 0.209810 0.213069 0.238432 0.227786 0.260696 0.288646 0.217163 0.262088 0.219110 0.218243 0.223633 0.00000 -1.35754827e+00 5.86414503e-01 3.51143546e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.4505 1.4905 0.0893 3.7598 -131.7116 -124.5235 -138.8620 5.0768 4.8277 1.1346 -0.0126 7.1756 -7.1630 5.0768 4.8277 1.1346 131.1205 33.9845 -1.4712 69.3740 36.3390 41.9930 15.8116 2.9488 -14.5060 19.2908 -27147.8438 -1434.5040 -327.0267 90.7596 321.6443 -75.8224 6.8753 -29.6537 2.6894 -4594.1696 -4655.8012 -310.7052 127.0462 -47.1517 -8.1651 0 -887.2135421 9.748E-9 2.424E-5 -0.0093344,5.3348628,-5.3255284,3.774505,3.589298,0.8435758 C01 [X(C20H28N2)] -1.3575483 0.5864145 0.0351144 @ 0.000075158 0.000020751 0.000124499 -0.000002547 0.000043475 -0.000008838 -0.000008559 0.000024746 -0.000007409 0.000013668 -0.000003276 -0.000003384 -0.000018537 0.000006025 -0.000005911 0.000009104 -0.000000261 0.000015806 0.000006260 -0.000048404 0.000008874 -0.000038885 0.000008388 -0.000021081 -0.000017015 0.000046463 -0.000014850 0.000012836 -0.000018372 0.000004331 -0.000092245 0.000032008 -0.000027767 0.000033686 0.000006628 0.000005483 0.000101268 -0.000025593 0.000018566 0.000056679 -0.000024752 0.000007942 -0.000041312 -0.000006806 0.000019405 -0.000078646 0.000002389 -0.000001086 -0.000008577 0.000009376 0.000026560 0.000013239 -0.000011966 -0.000006526 0.000018409 -0.000068332 -0.000033357 -0.000004204 -0.000018779 -0.000017582 -0.000025947 0.000048520 -0.000001729 0.000019028 0.000012776 0.000023964 0.000000318 -0.000011228 0.000001436 0.000003373 -0.000000083 0.000007536 -0.000001692 0.000001483 -0.000002313 -0.000007709 0.000003750 0.000001394 0.000002175 0.000002532 -0.000001931 0.000003452 -0.000001763 -0.000004021 -0.000000564 -0.000002477 0.000002969 0.000006351 -0.000002355 0.000001020 -0.000000511 0.000011684 -0.000003010 -0.000003950 0.000011346 -0.000002155 -0.000001952 -0.000005534 -0.000008217 0.000013455 -0.000009949 -0.000012718 0.000005895 -0.000010883 -0.000004488 0.000001758 -0.000009493 -0.000001943 -0.000008568 -0.000020562 -0.000057773 0.000002177 0.000006456 -0.000008589 0.000001216 0.000008349 -0.000001647 -0.000000884 0.000000718 -0.000003032 -0.000004623 -0.000000648 0.000006766 -0.000017680 0.000004174 -0.000014667 0.000008032 -0.000001729 0.000001103 0.000012792 -0.000004738 -0.000005897 -0.000003711 -0.000012072 -0.000005295 -0.000014912 -0.000007404 0.000015584 -0.000008760 0.000020374 0.000009760 -0.000001764 0.000002676 0.000000031 0.000003287 -0.000005404 -0.000001626 -0.000009863 -0.000002223 -0.000014188 268.2273999999999 AuxInfo=1/0/N:10,9,7,5,3,4,22,20,21,6,18,19,12,13,15,16,8,11,17,14,1,2/E:(8,9)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:50NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s9;s1;s11;s11;s2;s12s14;s13s14;s2;s17;s17;s18;s19;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;s10;s12;s13;s15;s16;s2;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2123 CBGUSER 000074122 EM64L-G09RevD.01 6-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C20H28N2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.2273999999999 0 1 AuxInfo=1/0/N:10,9,7,5,3,4,22,20,21,6,18,19,12,13,15,16,8,11,17,14,1,2/E:(8,9)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:50NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s9;s1;s11;s11;s2;s12s14;s13s14;s2;s17;s17;s18;s19;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;s10;s12;s13;s15;s16;s2;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7218.inp" -scrdir="/scratch/" chk=000074122-Freq.chk nprocshared=8 mem=31GB #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 000074122 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 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000128 0.000024 0.055945 0.016264 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.858696e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1521.5716958555 276 640 276 81 81 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 0 268.2273999999999 AuxInfo=1/0/N:10,9,7,5,3,4,22,20,21,6,18,19,12,13,15,16,8,11,17,14,1,2/E:(8,9)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:50NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s9;s1;s11;s11;s2;s12s14;s13s14;s2;s17;s17;s18;s19;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;s10;s12;s13;s15;s16;s2;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.697308 0.000000 5.050980 10.594852 0.000000 3.854940 9.195875 1.545210 0.000000 6.397826 11.762957 1.545343 2.580811 0.000000 2.474547 8.074860 2.576476 1.544356 3.960311 0.000000 7.632765 13.142314 2.581821 3.964078 1.545428 5.158289 0.000000 1.463820 6.650766 3.950850 2.567985 5.148703 1.541345 6.495614 0.000000 8.964099 14.336020 3.965365 5.163172 2.582388 6.505919 1.545921 7.730961 0.000000 10.209445 15.696528 5.158530 6.505057 3.961159 7.734987 2.576714 9.056807 1.544105 0.000000 1.397049 4.300761 6.378400 5.082466 7.658782 3.815599 8.954495 2.527719 10.238852 11.528254 0.000000 2.449935 3.749204 7.476265 6.302735 8.846163 4.905624 10.055032 3.822129 11.408032 12.629712 1.427199 0.000000 2.469072 3.783041 6.907402 5.454862 8.003204 4.487203 9.416697 2.973777 10.568453 11.952722 1.426158 2.441811 0.000000 4.274641 1.424699 9.185694 7.803935 10.378398 6.656105 11.741256 5.247505 12.956601 14.301687 2.877688 2.463633 2.463210 0.000000 3.737582 2.452711 8.787556 7.538926 10.108936 6.211608 11.369008 4.992529 12.684839 13.945463 2.465420 1.405244 2.814614 1.422540 0.000000 3.753957 2.499321 8.313994 6.851838 9.385994 5.891508 10.813688 4.383065 11.941160 13.340607 2.468256 2.816221 1.409505 1.419138 2.435190 0.000000 6.710378 1.407482 11.440990 9.981641 12.511346 8.986480 13.945592 7.499775 15.059836 16.470132 5.329334 4.976184 4.543855 2.553815 3.749297 3.154702 0.000000 8.027138 2.435630 12.777622 11.317991 13.842877 10.321218 15.279373 8.836526 16.386091 17.800006 6.636062 6.182217 5.870871 3.792417 4.871506 4.466705 1.427212 0.000000 6.734751 2.490468 11.190052 9.697491 12.159897 8.839453 13.629297 7.333323 14.665487 16.109766 5.440353 5.363071 4.473213 3.096512 4.351527 3.204113 1.425681 2.451307 0.000000 9.141876 3.732508 13.751455 12.257576 14.737408 11.355782 16.208794 9.841979 17.248124 18.696183 7.770425 7.427832 6.876577 5.003523 6.155121 5.477786 2.464997 1.408453 2.827099 0.000000 8.037003 3.765077 12.298229 10.786914 13.177386 10.035307 14.671969 8.524831 15.631180 17.103318 6.782875 6.765182 5.734230 4.499722 5.754340 4.510222 2.457945 2.814273 1.410538 2.435301 0.000000 9.160946 4.266732 13.542891 12.027205 14.439532 11.239988 15.936474 9.716458 16.903755 18.378140 7.848852 7.694701 6.832397 5.305416 6.542797 5.509926 2.860397 2.454012 2.462064 1.415656 1.414773 0.000000 5.173423 10.741230 1.110144 2.179758 2.179529 2.808443 2.804027 4.233189 4.249467 5.268464 6.515979 7.517964 7.151900 9.336748 8.853063 8.545844 11.678964 12.973724 11.557906 14.017258 12.724859 13.914997 0.000000 5.171955 10.798105 1.110167 2.181189 2.179691 2.801745 2.815824 4.247466 4.255681 5.282345 6.534025 7.526774 7.195159 9.376922 8.871937 8.599613 11.663854 13.030810 11.391948 14.014478 12.514187 13.789466 1.776497 0.000000 4.146551 9.153888 2.178611 1.109795 2.812477 2.180336 4.248837 2.784450 5.281547 6.680961 5.233989 6.520603 5.412345 7.805704 7.674595 6.761280 9.903895 11.187501 9.649679 12.106499 10.707832 11.898201 2.528853 3.095197 0.000000 4.153150 9.224787 2.179731 1.109634 2.805496 2.180489 4.253278 2.810838 5.279610 6.687306 5.263176 6.539554 5.471994 7.858441 7.703922 6.831342 9.888397 11.255935 9.450765 12.104157 10.455605 11.750489 3.094915 2.539782 1.776943 0.000000 6.584346 11.791255 2.180504 2.815985 1.110204 4.251071 2.180080 5.279165 2.809247 4.250639 7.783634 9.018396 8.021586 10.424677 10.235508 9.378102 12.443691 13.799302 11.970892 14.617796 12.915097 14.217813 3.095426 2.530456 3.149190 2.583907 0.000000 6.575757 11.725068 2.180337 2.803439 1.110273 4.247783 2.179654 5.255424 2.811582 4.248661 7.756973 9.001395 7.967964 10.374971 10.208169 9.313417 12.442170 13.729570 12.112108 14.603532 13.101495 14.321737 2.539746 3.095456 2.577772 3.116876 1.776105 0.000000 2.704695 8.321891 2.821132 2.179527 4.255585 1.109910 5.294111 2.176499 6.696640 7.832518 4.056985 4.974531 4.897467 6.900279 6.319224 6.266568 9.245976 10.611858 9.065632 11.648470 10.268255 11.507226 3.160510 2.589969 3.095402 2.521754 4.437770 4.788624 0.000000 2.718785 8.277493 2.796105 2.180322 4.244541 1.109617 5.264767 2.174353 6.678022 7.800948 4.048770 4.972104 4.868828 6.873776 6.309788 6.228562 9.300356 10.576795 9.313276 11.690722 10.567126 11.699944 2.569943 3.107444 2.544040 3.096012 4.781798 4.446880 1.783354 0.000000 7.717778 13.313411 2.810955 4.257383 2.181664 5.277868 1.110294 6.685703 2.179789 2.805032 9.071306 10.096993 9.636681 11.897877 11.439417 11.042072 14.136965 15.499488 13.804885 16.441267 14.863701 16.156434 3.123333 2.588360 4.788282 4.457041 2.538422 3.096392 5.178292 5.436705 0.000000 7.712703 13.256102 2.813134 4.249982 2.180876 5.277509 1.110280 6.668369 2.179417 2.800388 9.050325 10.084317 9.592994 11.855759 11.417158 10.987963 14.136364 15.438151 13.927773 16.428882 15.025774 16.247838 2.577903 3.146381 4.433322 4.785627 3.096105 2.533953 5.484894 5.147824 1.776092 0.000000 2.126934 6.676367 4.241444 2.787910 5.261023 2.179661 6.678159 1.113079 7.807314 9.190749 2.864514 4.202485 2.977398 5.314479 5.235106 4.326582 7.357465 8.738578 6.984255 9.630056 8.080347 9.350312 4.771672 4.454979 3.087090 2.571102 5.154773 5.416444 2.538936 3.093941 6.823729 7.024153 0.000000 2.123382 6.611428 4.232883 2.804462 5.268322 2.176345 6.666164 1.112426 7.807538 9.176451 2.835699 4.175938 2.929143 5.269253 5.203981 4.269771 7.421788 8.691748 7.304443 9.680633 8.462063 9.590247 4.404979 4.776515 2.560693 3.158353 5.473813 5.138189 3.093029 2.515556 7.029035 6.771738 1.785022 0.000000 9.087601 14.299857 4.249438 5.272893 2.805644 6.680608 2.178141 7.797505 1.109279 2.181882 10.307864 11.524652 10.536442 12.948842 12.759634 11.878756 14.996762 16.284972 14.619574 17.127931 15.560550 16.796741 4.443337 4.786116 5.155450 5.444932 3.125167 2.577748 7.043189 6.805596 3.093401 2.534535 7.906896 7.715567 0.000000 9.096664 14.358857 4.251590 5.284112 2.811051 6.685307 2.178594 7.817695 1.109259 2.181732 10.331462 11.540416 10.582240 12.993126 12.784569 11.935001 15.003701 16.349500 14.509384 17.146562 15.411296 16.715473 4.782504 4.442038 5.469276 5.164963 2.581126 3.137561 6.811108 7.030040 2.531928 3.093447 7.735559 7.947924 1.774708 0.000000 1.019053 6.226702 5.017120 4.072077 6.476947 2.544068 7.564481 2.137487 8.982001 10.123654 2.081735 2.619854 3.373157 4.831923 4.018876 4.548285 7.336767 8.624119 7.452817 9.795800 8.788343 9.884063 5.023788 4.991259 4.515930 4.491017 6.748070 6.765654 2.497554 2.550181 7.550168 7.569002 2.868865 2.887151 9.188698 9.177147 0.000000 11.134412 16.538452 6.098337 7.359538 4.780598 8.665506 3.540036 9.926368 2.204413 1.105605 12.426016 13.570579 12.772243 15.157477 14.863715 14.144130 17.262233 18.586329 16.854582 19.439349 17.799427 19.076829 6.259442 6.270358 7.460761 7.463613 4.938047 4.937308 8.799096 8.773682 3.821006 3.817261 10.003603 9.996553 2.529746 2.529707 11.101997 0.000000 10.315662 15.880984 5.318458 6.727503 4.286233 7.857479 2.844231 9.234985 2.198418 1.106499 11.661204 12.706215 12.166773 14.471724 14.045576 13.566101 16.672154 18.028910 16.296867 18.936552 17.304983 18.606329 5.487095 5.208111 7.073344 6.856205 4.477614 4.815304 7.797968 7.960880 2.619789 3.162355 9.336430 9.482645 3.108448 2.548003 10.156647 1.787138 0.000000 10.307476 15.827215 5.316551 6.718502 4.282519 7.853299 2.843656 9.217662 2.198273 1.106478 11.640038 12.691663 12.126602 14.431612 14.022605 13.516233 16.665774 17.969955 16.395573 18.919498 17.438790 18.679755 5.192062 5.506113 6.831948 7.070706 4.813708 4.468412 8.002559 7.761974 3.168579 2.614159 9.479641 9.287420 2.548101 3.108228 10.166985 1.787118 1.785755 0.000000 2.685150 4.618388 7.431699 6.432083 8.885249 4.933676 9.974503 4.148582 11.396804 12.527485 2.187561 1.097659 3.440965 3.451543 2.167251 3.913816 5.895669 7.037611 6.342303 8.316416 7.741038 8.640771 7.386718 7.375993 6.762386 6.761635 9.126533 9.128092 4.849223 4.863112 9.936059 9.940696 4.653626 4.638988 11.583538 11.583552 2.415751 13.513547 12.540849 12.540674 0.000000 2.726329 4.657606 6.387226 4.869602 7.334205 4.175918 8.805428 2.644842 9.859389 11.292591 2.190774 3.442188 1.094353 3.443217 3.908766 2.161355 5.225770 6.533135 4.952488 7.411214 6.069069 7.222939 6.718225 6.774055 4.715339 4.793930 7.292866 7.224264 4.721694 4.683324 9.097660 9.043003 2.458730 2.399561 9.772105 9.829171 3.736509 12.057531 11.560248 11.511367 4.358771 0.000000 4.614089 2.667803 9.639835 8.462520 11.011602 7.071253 12.216833 5.953432 13.574318 14.790111 3.453430 2.166287 3.911728 2.181707 1.097271 3.432131 3.977699 4.890540 4.776224 6.212094 6.123498 6.755002 9.655220 9.662940 8.643275 8.660608 11.166385 11.149876 7.094525 7.095709 12.239534 12.227050 6.233297 6.211821 13.682589 13.698439 4.716885 15.735689 14.852145 14.837292 2.483919 5.005907 0.000000 4.630291 2.749359 8.849165 7.337762 9.794332 6.555377 11.271666 5.016530 12.302588 13.748657 3.450831 3.909890 2.164680 2.180199 3.432108 1.094413 2.933769 4.154228 2.749613 4.969498 3.873830 4.867031 9.132947 9.208618 7.139146 7.235524 9.726765 9.638015 7.008599 6.950523 11.564136 11.489760 4.834833 4.756428 12.172696 12.249555 5.501117 14.494375 14.027563 13.959990 5.007414 2.469832 4.344395 0.000000 6.169532 1.020979 11.139980 9.793904 12.366071 8.594566 13.702116 7.237372 14.941823 16.265607 4.800337 4.010983 4.496074 2.081146 2.640184 3.321188 2.065122 2.565029 3.358761 3.962391 4.511472 4.770364 11.202420 11.333274 9.753634 9.909091 12.462681 12.330725 8.829814 8.686090 13.865504 13.748656 7.380992 7.195033 14.907936 15.021273 6.581692 17.136445 16.445137 16.340912 4.718497 5.433092 2.482571 3.658661 0.000000 8.288733 2.651171 13.125443 11.704200 14.245938 10.635946 15.648357 9.193019 16.799834 18.183395 6.898858 6.294031 6.276353 4.051061 4.940381 4.909329 2.186003 1.098027 3.446890 2.175185 3.912273 3.446474 13.233658 13.389928 11.556352 11.738360 14.280937 14.119563 10.943279 10.782921 15.877644 15.733689 9.219529 9.021097 16.687768 16.829593 8.809288 18.997919 18.421437 18.291047 7.058787 7.018463 4.792342 4.735318 2.349818 0.000000 5.920423 2.749254 10.255077 8.771071 11.214792 7.940121 12.678402 6.453837 13.711863 15.151031 4.704833 4.788609 3.732213 2.826675 3.994452 2.658820 2.187598 3.446785 1.093589 3.920129 2.173100 3.447644 10.675462 10.420544 8.783484 8.472138 10.988864 11.214216 8.122751 8.487375 12.822254 13.016144 6.022561 6.508670 13.704909 13.527763 6.660886 15.896113 15.309765 15.467399 5.778738 4.157756 4.583716 2.322849 3.730416 4.357063 0.000000 10.129653 4.601549 14.768081 13.277057 15.757969 12.364387 17.227699 10.853872 18.267442 19.714976 8.748728 8.343823 7.881348 5.938411 7.031855 6.474471 3.452198 2.167216 3.923383 1.096326 3.433259 2.181600 15.002398 15.048561 13.097121 13.150969 15.659880 15.598605 12.674719 12.658295 17.477265 17.422695 10.678995 10.658417 18.124333 18.183511 10.762258 20.457369 19.971940 19.917659 9.196147 8.424941 6.993361 5.968131 4.651997 2.492344 5.016378 0.000000 8.295479 4.650558 12.275716 10.767605 13.068287 10.128420 14.570322 8.645086 15.461064 16.945509 7.138263 7.271406 6.039797 5.172319 6.399362 4.972907 3.444657 3.910747 2.165158 3.432209 1.096543 2.178813 12.789052 12.472507 10.712298 10.329971 12.717691 13.009849 10.332344 10.757691 14.747668 14.999820 8.071816 8.618241 15.404562 15.166618 9.082035 17.600407 17.133799 17.346021 8.252966 6.227625 6.852738 4.288714 5.473256 5.008763 2.485712 4.345065 0.000000 10.154677 5.361564 14.414798 12.890546 15.253041 12.168650 16.763133 10.644862 17.678934 19.168998 8.867153 8.758837 7.807387 6.383583 7.625159 6.518028 3.955299 3.447248 3.453918 2.186608 2.186485 1.094907 14.825969 14.667640 12.746961 12.560902 14.983814 15.120390 12.436876 12.667679 16.991521 17.111681 10.220948 10.506383 17.557860 17.448125 10.899382 19.834335 19.405212 19.504489 9.709003 8.123248 7.834410 5.811258 5.845624 4.351507 4.350397 2.521765 2.518727 0.000000 C20H28N2 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 0 268.2273999999999 AuxInfo=1/0/N:10,9,7,5,3,4,22,20,21,6,18,19,12,13,15,16,8,11,17,14,1,2/E:(8,9)(11,12)(13,14)(15,16)/CRV:7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,18.3,19.3,20.3/rA:50NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s3;s4;s5;s1s6;s7;s9;s1;s11;s11;s2;s12s14;s13s14;s2;s17;s17;s18;s19;s20s21;s3;s3;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s1;s10;s10;s10;s12;s13;s15;s16;s2;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9175870 0.0516968 0.0494385 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= 17766 NPrTT= 88956 LenC2= 12149 LenP2D= 37392. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 4.96D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 247 247 247 247 247 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -886.766667688664 -886.918643006416 -0.151975317752 -887.183736650116 -0.265093643700 -887.177018629842 0.006718020274 -887.211508886734 -0.034490256892 -887.213000635921 -0.001491749187 -887.213113173204 -0.000112537283 -887.213138327327 -0.000025154123 -887.213541872617 -0.000403545289 -887.213541586986 0.000000285631 -887.213542185391 -0.000000598406 -887.213542242836 -0.000000057445 -887.213542257582 -0.000000014747 -887.213542258256 -0.000000000674 -887.213542258264 -0.000000000008 -887.213542258261 0.000000000004 -887.213542258 16 8.823545417943e+02 -5.102118184108e+03 1.810978404200e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510985. IVT= 251506 IEndB= 251506 NGot= 4160749568 MDV= 3429865412 LenX= 3429865412 LenY= 3429788795 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 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= 4160748788 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741274247. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.58D-14 1.00D-09 XBig12= 7.26D+02 1.99D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.58D-14 1.00D-09 XBig12= 1.68D+02 2.24D+00. 150 vectors produced by pass 2 Test12= 1.58D-14 1.00D-09 XBig12= 5.14D-01 6.73D-02. 149 vectors produced by pass 3 Test12= 1.58D-14 1.00D-09 XBig12= 3.37D-04 1.10D-03. 74 vectors produced by pass 4 Test12= 1.58D-14 1.00D-09 XBig12= 3.57D-08 1.94D-05. 6 vectors produced by pass 5 Test12= 1.58D-14 1.00D-09 XBig12= 3.98D-12 1.51D-07. 2 vectors produced by pass 6 Test12= 1.58D-14 1.00D-09 XBig12= 1.18D-15 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 681 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 254.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 395.681 36.721 225.608 13.966 -4.167 143.387 583.128 65.103 445.121 38.050 -11.703 252.390 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2759.100S Tue Jun 6 20:30:25 2017 -14.01177 -14.00297 -9.93901 -9.93621 -9.93035 -9.93017 -9.90274 -9.89684 -9.89675 -9.89480 -9.89448 -9.89328 -9.89325 -9.89221 -9.89137 -9.89114 -9.88911 -9.88878 -9.88736 -9.88731 -9.88508 -9.87992 -0.85529 -0.84717 -0.76265 -0.74596 -0.73278 -0.71162 -0.68265 -0.66964 -0.66465 -0.66000 -0.63839 -0.61807 -0.58326 -0.55969 -0.54782 -0.54126 -0.52583 -0.52072 -0.51544 -0.51161 -0.47308 -0.47005 -0.45675 -0.43675 -0.43329 -0.42125 -0.41759 -0.39097 -0.39037 -0.38473 -0.37980 -0.37665 -0.36927 -0.36899 -0.36520 -0.36068 -0.35783 -0.34376 -0.34064 -0.33587 -0.32629 -0.32265 -0.31359 -0.31210 -0.30460 -0.29603 -0.29520 -0.29293 -0.28816 -0.28136 -0.28111 -0.27538 -0.27414 -0.26567 -0.23893 -0.21637 -0.21237 -0.18150 -0.13936 -0.02949 -0.02388 -0.02161 0.01005 0.06053 0.07154 0.07978 0.08165 0.08831 0.09505 0.10175 0.10903 0.11167 0.11414 0.11716 0.12287 0.13070 0.13460 0.14328 0.14681 0.14798 0.14803 0.15259 0.15752 0.15989 0.16024 0.16423 0.16715 0.17317 0.17721 0.17800 0.18128 0.18735 0.19264 0.19500 0.19911 0.20325 0.20593 0.21399 0.21788 0.22480 0.22793 0.23378 0.23951 0.24035 0.24494 0.24917 0.26123 0.27233 0.27596 0.27836 0.27893 0.28648 0.28851 0.29715 0.29826 0.30378 0.30783 0.30944 0.31064 0.31551 0.31926 0.32612 0.32883 0.33085 0.33864 0.34655 0.35386 0.36117 0.36375 0.36617 0.36775 0.37603 0.38002 0.38362 0.38466 0.39448 0.39560 0.40193 0.40472 0.41212 0.41623 0.42035 0.42277 0.42951 0.43587 0.43897 0.44643 0.44742 0.45041 0.45757 0.46079 0.47589 0.47938 0.48607 0.49583 0.49871 0.50164 0.51496 0.51960 0.52236 0.53494 0.54344 0.55512 0.56407 0.59091 0.60730 0.61725 0.62269 0.63662 0.63827 0.64889 0.65031 0.66660 0.66759 0.67488 0.68791 0.72311 0.73423 0.75754 0.83310 0.84726 0.85185 0.86632 0.88493 0.90219 0.91662 0.92421 0.92571 0.93911 0.94454 0.95533 0.95994 0.96543 0.97063 0.97545 0.98366 0.99357 1.00728 1.00920 1.01003 1.02739 1.03768 1.04289 1.05239 1.08133 1.08655 1.09005 1.09477 1.10608 1.11290 1.14076 1.14726 1.15556 1.15800 1.16532 1.17370 1.18458 1.18874 1.19680 1.23007 1.23492 1.27269 1.29866 1.32504 1.32699 1.37183 1.41738 1.46556 1.49147 1.50978 1.54290 1.58890 22.29282 22.33742 22.48837 22.54471 22.55555 22.56312 22.56952 22.58280 22.58769 22.61594 22.64209 22.64472 22.64833 22.66698 22.67998 22.68442 22.68632 22.72852 22.78473 22.79296 31.54102 31.57423 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 N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.433074 -0.523007 -0.375935 -0.364736 -0.372309 -0.457775 -0.352979 -0.348405 -0.356544 -0.695864 0.470392 -0.419942 -0.373541 0.461605 -0.438879 -0.397559 0.455930 -0.450035 -0.390088 -0.197645 -0.216552 -0.274847 0.191622 0.191754 0.193894 0.195719 0.190498 0.189947 0.206519 0.209846 0.188185 0.187928 0.208950 0.209280 0.195194 0.195433 0.292418 0.216103 0.209823 0.209811 0.213069 0.238430 0.227787 0.260697 0.288646 0.217163 0.262086 0.219107 0.218244 0.223635 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 N N C C C C C C C C C C C C C C C C C C C C -0.140656 -0.234361 0.007441 0.024877 0.008136 -0.041410 0.023135 0.069825 0.034083 -0.060127 0.470392 -0.206872 -0.135111 0.461605 -0.211092 -0.136862 0.455930 -0.232872 -0.128003 0.021463 0.001692 -0.051212 0.00000 1.35358106e+00 5.95337137e-01 -3.87705549e-02 3.95680654e+02 3.67211531e+01 2.25608466e+02 1.39659647e+01 -4.16744904e+00 1.43386597e+02 -0.0012 -0.0003 0.0017 2.8211 5.5064 8.0143 16.3964 23.4095 35.3094 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 16.2927 23.2937 35.1371 39.5413 47.2554 49.8748 65.7420 76.5577 94.0585 101.8639 115.9316 142.4137 148.5689 151.5081 169.6926 177.0627 211.2714 224.0488 265.6151 275.7018 282.7017 316.4026 357.2700 370.7052 408.2184 412.8966 416.7266 451.2548 473.3939 501.8654 504.4350 510.4927 571.2742 609.7778 619.3140 643.1767 692.0112 708.1659 722.5741 728.9850 750.0429 750.7445 785.2130 794.1096 803.6086 815.8907 826.6401 828.9276 865.3761 867.1922 881.8032 888.4743 922.2198 940.5575 945.6139 960.5023 977.9033 979.9961 993.2570 994.2268 1012.7659 1015.7160 1024.2950 1047.9442 1070.2443 1080.6817 1082.8077 1085.8527 1104.8878 1119.3855 1140.2615 1157.0778 1168.2817 1185.6803 1189.5872 1190.3556 1219.0397 1226.4733 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