Gaussian 09 GINC-KIMIK2021 CBGUSER 000208903 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 278.1974999999998 0 1 AuxInfo=1/0/N:17,13,20,18,19,14,15,6,7,8,9,12,22,16,21,10,11,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,16.3,17.3,21.1/rA:49O1OONCCCCCC3C3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s5;s1s5;s4;s11;s10;s10;s2s12;s13;s14;s15;s18s19;s2;s3s21;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s17;s18;s19;s20;s21;s21;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28798.inp" -scrdir="/scratch/" chk=000208903.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208903 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 11 16 21 22 49 8 9 12 6 7 10 11 8 23 24 9 25 26 27 28 29 30 14 15 13 16 31 32 17 33 34 18 35 19 36 37 38 39 40 41 20 42 20 43 44 22 45 46 47 48 1.2095 1.4507 1.4466 1.4323 0.9818 1.4993 1.5001 1.4973 1.5443 1.5482 1.5229 1.5527 1.537 1.1126 1.104 1.5361 1.1083 1.1078 1.1125 1.1114 1.1152 1.1113 1.407 1.401 1.5166 1.5372 1.111 1.1121 1.5235 1.1106 1.1097 1.3956 1.091 1.3991 1.0896 1.1019 1.103 1.0969 1.1004 1.095 1.3993 1.0893 1.3966 1.0891 1.088 1.5309 1.1045 1.1031 1.1058 1.1075 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A91 A92 16 22 8 8 9 6 6 6 7 7 10 5 5 5 8 8 23 5 5 5 9 9 25 4 4 4 6 6 27 4 4 4 7 7 29 5 5 14 1 1 5 4 4 4 16 16 31 11 11 11 17 17 33 10 10 18 10 10 19 2 2 2 12 12 37 13 13 13 39 39 40 14 14 20 15 15 20 18 18 19 2 2 2 22 22 45 3 3 3 21 21 47 2 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 21 21 21 22 22 22 22 22 22 21 49 9 12 12 7 10 11 10 11 11 8 23 24 23 24 24 9 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 14 15 15 5 13 13 16 31 32 31 32 32 17 33 34 33 34 34 18 35 35 19 36 36 12 37 38 37 38 38 39 40 41 40 41 41 20 42 42 20 43 43 19 44 44 22 45 46 45 46 46 21 47 48 47 48 48 113.6366 109.7729 110.5627 110.9991 110.8992 108.0757 113.3986 108.7544 107.9217 110.8113 107.8971 111.8138 108.7653 111.3631 108.4104 110.1444 106.1284 112.4908 108.8117 109.9168 109.7494 108.8914 106.8218 109.0729 107.9692 112.9724 109.1794 110.5252 107.0159 110.3156 112.9008 107.922 109.3867 109.252 106.9464 118.9084 122.1115 118.9602 121.5583 122.2952 116.1464 107.1437 114.169 111.0817 110.0364 108.6001 105.7251 111.7194 108.4109 110.7437 109.9905 110.0543 105.7345 120.4963 120.1411 119.3616 120.4182 120.542 119.0365 102.8067 109.2126 109.7421 112.8313 112.0347 109.9522 111.4997 111.0928 111.4841 106.761 107.8061 107.9861 120.2129 119.8308 119.9561 120.3337 119.6698 119.9962 119.5729 120.1569 120.2698 103.7095 109.7714 109.1012 111.6969 112.4209 109.9371 110.8046 103.0082 109.4925 112.1111 110.9301 110.2142 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D130 D131 D132 21 21 21 16 16 16 49 49 49 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 7 7 10 10 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 5 5 15 15 5 5 14 14 1 1 1 5 5 5 4 4 4 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 10 10 35 35 10 10 36 36 14 14 42 42 15 15 43 43 2 2 2 45 45 45 46 46 46 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 16 16 16 21 21 21 22 22 22 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 12 37 38 22 45 46 21 47 48 6 27 28 6 27 28 7 29 30 7 29 30 16 31 32 16 31 32 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 14 15 14 15 14 15 1 13 1 13 1 13 4 27 28 4 27 28 4 27 28 4 29 30 4 29 30 4 29 30 18 35 18 35 19 36 19 36 17 33 34 17 33 34 2 37 38 2 37 38 2 37 38 39 40 41 39 40 41 39 40 41 20 42 20 42 20 43 20 43 19 44 19 44 18 44 18 44 3 47 48 3 47 48 3 47 48 -177.1445 62.8155 -57.7812 -177.026 -57.5496 62.9774 -63.3655 176.5656 59.3095 -61.2474 -179.7743 62.0858 175.2418 56.7149 -61.425 59.5241 -63.2032 178.8161 -176.9073 60.3654 -57.6153 -146.9446 90.9532 -28.4776 89.7376 -32.3647 -151.7955 -55.2802 64.4069 -178.9824 -174.879 -55.192 61.4187 65.0851 -175.2278 -58.6171 53.2285 -68.6015 174.7443 176.2258 54.3958 -62.2584 -65.8405 172.3295 55.6753 -164.5904 17.0483 75.7229 -102.6384 -44.0682 137.5705 -120.7382 59.1129 -2.0791 177.7719 115.8695 -64.2794 60.1116 177.8783 -64.6661 -59.7839 57.9828 175.4384 -175.5026 -57.7359 59.7197 -56.1731 68.589 -174.6544 65.1229 -170.115 -53.3584 -178.2713 -53.5092 63.2474 -179.2252 0.4311 -0.8115 178.8447 179.1629 -0.1607 0.8025 -178.5211 -24.7486 96.6129 -147.8122 155.4016 -83.237 32.338 175.6853 -66.8075 57.9296 -59.6642 57.843 -177.4199 55.6203 173.1274 -62.1354 -69.067 49.8894 170.3861 170.4907 -70.5529 49.9438 54.3875 173.3439 -66.1594 0.2622 -179.8885 -179.3966 0.4527 -0.2463 179.9341 179.0874 -0.7322 0.3047 -179.9376 -179.5444 0.2133 -0.3135 179.929 179.5055 -0.252 94.6512 -150.8751 -27.1852 -23.5001 90.9736 -145.3364 -147.6366 -33.1628 90.5271 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 284 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 87279 LenC2= 14333 LenP2D= 44520. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.60D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 284 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00160 0.00259 0.00305 0.00422 0.00455 0.00470 0.00488 0.00734 0.00774 0.00806 0.00925 0.01000 0.01078 0.01415 0.01632 0.02031 0.02078 0.02086 0.02104 0.02112 0.02116 0.02120 0.02127 0.02130 0.02808 0.03519 0.03897 0.04095 0.04139 0.04259 0.04759 0.04957 0.04960 0.05157 0.05278 0.05357 0.05506 0.05600 0.05644 0.05665 0.05751 0.05776 0.05785 0.05821 0.06018 0.06964 0.07175 0.07370 0.08185 0.08268 0.08761 0.09037 0.09057 0.09112 0.09286 0.09611 0.10966 0.11022 0.11681 0.12447 0.12660 0.12919 0.13229 0.13422 0.13465 0.13739 0.15463 0.15566 0.15911 0.15958 0.15999 0.16000 0.16002 0.16003 0.16016 0.16031 0.16785 0.18146 0.20150 0.21511 0.21942 0.21997 0.22001 0.22162 0.22225 0.22883 0.23635 0.24817 0.25846 0.26337 0.26923 0.26972 0.27563 0.27763 0.28004 0.28909 0.29329 0.29944 0.30543 0.30899 0.31349 0.31697 0.31860 0.32211 0.32298 0.32365 0.32374 0.32414 0.32483 0.32504 0.32528 0.32648 0.32791 0.32879 0.32898 0.33115 0.33180 0.33295 0.33333 0.33470 0.33618 0.33693 0.33853 0.34063 0.34259 0.34702 0.34904 0.34927 0.35032 0.35060 0.38447 0.39762 0.41251 0.41515 0.42334 0.45251 0.45763 0.45983 0.46657 0.50980 0.88066 RFO step: Lambda=-5.48114058D-08. 1 2 0.00091302 0.00000048 0.00000026 0.00000006 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 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 A91 A92 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 D130 D131 D132 2.38129 2.77517 2.78148 2.76864 1.87702 2.80040 2.81146 2.80136 2.93846 2.94682 2.93141 2.95860 2.91212 2.09103 2.08959 2.91247 2.09016 2.08534 2.08959 2.12319 2.11243 2.08782 2.68800 2.68028 2.89355 2.90168 2.11183 2.08894 2.90875 2.09987 2.09278 2.66571 2.07179 2.67233 2.06753 2.10090 2.09753 2.08652 2.08409 2.08722 2.67308 2.07085 2.66898 2.07131 2.07047 2.89023 2.10044 2.10159 2.08431 2.09843 1.97476 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0.00070 0.00073 0.00069 2.38136 2.77511 2.78142 2.76871 1.87696 2.80032 2.81147 2.80130 2.93848 2.94691 2.93146 2.95844 2.91210 2.09103 2.08960 2.91246 2.09015 2.08533 2.08960 2.12319 2.11247 2.08780 2.68801 2.68029 2.89350 2.90171 2.11187 2.08894 2.90875 2.09984 2.09282 2.66571 2.07179 2.67235 2.06753 2.10087 2.09754 2.08652 2.08410 2.08723 2.67310 2.07085 2.66898 2.07131 2.07047 2.89024 2.10042 2.10162 2.08426 2.09846 1.97488 1.85381 1.92608 1.96647 1.96971 1.88046 1.96947 1.94257 1.91483 1.92845 1.82841 1.95639 1.89047 1.94677 1.87773 1.91174 1.87762 1.96803 1.88531 1.91678 1.90795 1.89445 1.88987 1.92988 1.89354 1.94683 1.90595 1.91826 1.86781 1.94519 1.93794 1.90027 1.91036 1.89752 1.87058 2.07662 2.14389 2.06267 2.11145 2.11378 2.05696 1.94554 1.96409 1.89797 1.90441 1.87940 1.86896 1.97922 1.87448 1.89796 1.91888 1.94261 1.84463 2.11238 2.08611 2.08464 2.10944 2.10092 2.07281 1.86282 1.91554 1.92882 1.94946 1.91544 1.89206 1.93458 1.93429 1.93049 1.87149 1.89210 1.89923 2.09863 2.08898 2.09557 2.10130 2.08758 2.09430 2.08188 2.10074 2.10056 1.84204 1.91541 1.93013 1.92822 1.94338 1.90413 1.93425 1.85234 1.93634 1.92928 1.90801 1.90299 3.12386 1.00843 -1.07741 -3.03698 -0.95910 1.14245 -0.84777 -2.94306 1.27527 -1.05574 3.13768 1.08458 3.00819 0.91843 -1.13467 1.02620 -1.10855 3.11920 -3.03953 1.10890 -0.94653 -2.70335 1.43365 -0.63401 1.38395 -0.76224 -2.82990 -0.92756 1.14144 -3.07858 -3.04408 -0.97508 1.08809 1.18922 -3.02495 -0.96179 0.89693 -1.21338 3.01207 3.04720 0.93689 -1.12085 -1.22863 2.94424 0.88650 3.13668 -0.00690 1.03978 -2.10379 -1.03049 2.10913 -2.37543 0.81324 -0.28692 2.90175 1.77410 -1.32041 1.03291 3.11519 -1.12399 -1.04362 1.03866 3.08266 -3.07966 -0.99738 1.04662 -0.96830 1.18226 -3.06292 1.12904 -3.00358 -0.96558 -3.09609 -0.94553 1.09247 -3.13287 0.01931 0.01061 -3.12040 3.13079 -0.00371 -0.01277 3.13592 -0.25899 1.86464 -2.43010 2.83546 -1.32409 0.66435 3.10929 -1.08018 1.01872 -0.99396 1.09975 -3.08454 1.02888 3.12259 -1.06170 -1.09944 0.97648 3.08450 3.08513 -1.12214 0.98589 1.04727 3.12318 -1.05198 -0.00222 -3.14067 3.12881 -0.00965 0.00659 -3.13454 3.14120 0.00007 -0.00425 3.14041 3.13420 -0.00433 0.00209 3.14062 -3.13996 -0.00144 1.04940 3.09812 -1.09020 -1.01996 1.02876 3.12363 -3.13873 -1.09000 1.00486 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000047 0.000009 0.005051 0.000913 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.222569e-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 1 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 12 12 12 13 13 13 14 14 15 15 16 16 17 17 17 18 18 19 19 20 21 21 21 22 22 11 16 21 22 49 8 9 12 6 7 10 11 8 23 24 9 25 26 27 28 29 30 14 15 13 16 31 32 17 33 34 18 35 19 36 37 38 39 40 41 20 42 20 43 44 22 45 46 47 48 1.2601 1.4686 1.4719 1.4651 0.9933 1.4819 1.4878 1.4824 1.555 1.5594 1.5512 1.5656 1.541 1.1065 1.1058 1.5412 1.1061 1.1035 1.1058 1.1235 1.1179 1.1048 1.4224 1.4183 1.5312 1.5355 1.1175 1.1054 1.5392 1.1112 1.1075 1.4106 1.0963 1.4141 1.0941 1.1117 1.11 1.1041 1.1029 1.1045 1.4145 1.0958 1.4124 1.0961 1.0956 1.5294 1.1115 1.1121 1.103 1.1104 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A91 A92 16 22 8 8 9 6 6 6 7 7 10 5 5 5 8 8 23 5 5 5 9 9 25 4 4 4 6 6 27 4 4 4 7 7 29 5 5 14 1 1 5 4 4 4 16 16 31 11 11 11 17 17 33 10 10 18 10 10 19 2 2 2 12 12 37 13 13 13 39 39 40 14 14 20 15 15 20 18 18 19 2 2 2 22 22 45 3 3 3 21 21 47 2 3 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 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 21 21 21 22 22 22 22 22 22 21 49 9 12 12 7 10 11 10 11 11 8 23 24 23 24 24 9 25 26 25 26 26 6 27 28 27 28 28 7 29 30 29 30 30 14 15 15 5 13 13 16 31 32 31 32 32 17 33 34 33 34 34 18 35 35 19 36 36 12 37 38 37 38 38 39 40 41 40 41 41 20 42 42 20 43 43 19 44 44 22 45 46 45 46 46 21 47 48 47 48 48 113.1453 106.2081 110.3612 112.6831 112.8487 107.7426 112.8407 111.2962 109.7121 110.492 104.7659 112.0924 108.3141 111.5425 107.5818 109.5408 107.579 112.7587 108.025 109.8228 109.3171 108.5438 108.28 110.574 108.4919 111.547 109.2015 109.9073 107.0179 111.4506 111.0353 108.8738 109.4565 108.7227 107.178 118.9833 122.8345 118.1821 120.9811 121.1119 117.8509 111.4607 112.532 108.7542 109.1113 107.6895 107.0841 113.4019 107.3932 108.7485 109.9384 111.3058 105.6944 121.0308 119.5262 119.4403 120.8621 120.3733 118.7635 106.7401 109.7555 110.5111 111.69 109.744 108.4061 110.8427 110.8219 110.6117 107.2323 108.4071 108.8192 120.2424 119.6899 120.0675 120.3961 119.6093 119.9946 119.2827 120.3632 120.3539 105.5453 109.7406 110.5911 110.4765 111.3453 109.0999 110.8214 106.1347 110.9419 110.5324 109.327 109.0361 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D129 D130 D131 21 21 21 16 16 16 49 49 49 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 7 7 7 10 10 10 11 11 11 6 6 6 10 10 10 11 11 11 6 6 7 7 11 11 6 6 7 7 10 10 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 5 5 15 15 5 5 14 14 1 1 1 5 5 5 4 4 4 31 31 31 32 32 32 11 11 11 33 33 33 34 34 34 10 10 35 35 10 10 36 36 14 14 42 42 15 15 43 43 2 2 2 45 45 45 46 46 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 16 16 16 21 21 21 22 22 22 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 15 15 15 15 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 12 37 38 22 45 46 21 47 48 6 27 28 6 27 28 7 29 30 7 29 30 16 31 32 16 31 32 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 14 15 14 15 14 15 1 13 1 13 1 13 4 27 28 4 27 28 4 27 28 4 29 30 4 29 30 4 29 30 18 35 18 35 19 36 19 36 17 33 34 17 33 34 2 37 38 2 37 38 2 37 38 39 40 41 39 40 41 39 40 41 20 42 20 42 20 43 20 43 19 44 19 44 18 44 18 44 3 47 48 3 47 48 3 47 178.9768 57.772 -61.7372 -174.0368 -54.9849 65.4256 -48.5107 -168.5534 73.135 -60.4793 179.7878 62.1522 172.3627 52.6298 -65.0058 58.7902 -63.5222 178.7107 -174.1436 63.5439 -54.2232 -154.9111 82.1353 -36.338 79.2628 -43.6908 -162.1642 -53.1518 65.3866 -176.4042 -174.4194 -55.8811 62.3281 68.1282 -173.3334 -55.1243 51.3999 -69.5141 172.5864 174.6 53.686 -64.2136 -70.3805 168.7055 50.806 179.7224 -0.3782 59.5791 -120.5216 -59.0413 120.858 -136.0536 46.6424 -16.3937 166.3023 101.6979 -75.6061 59.1757 178.4808 -64.4074 -59.795 59.5101 176.6219 -176.4519 -57.1468 59.965 -55.4818 67.7354 -175.4915 64.6922 -172.0905 -55.3175 -177.3931 -54.1758 62.5973 -179.4948 1.1055 0.6011 -178.7985 179.3752 -0.2217 -0.7247 179.6784 -14.8789 106.7858 -139.2807 162.4214 -75.9139 38.0196 178.1868 -61.8466 58.4046 -56.9248 63.0418 -176.707 58.9785 178.9451 -60.8037 -63.0599 55.8823 176.6635 176.7096 -64.3483 56.4329 59.9442 178.8864 -60.3325 -0.1248 -179.946 179.2754 -0.5458 0.3755 -179.5957 179.9787 0.0075 -0.2407 179.9338 179.5798 -0.2457 0.1171 179.9426 -179.9119 -0.0863 60.0814 177.4629 -62.5076 -58.4805 58.901 178.9305 -179.8759 -62.4944 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 278.1974999999998 AuxInfo=1/0/N:17,13,20,18,19,14,15,6,7,8,9,12,22,16,21,10,11,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,16.3,17.3,21.1/rA:49O1OONCCCCCC3C3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s5;s1s5;s4;s11;s10;s10;s2s12;s13;s14;s15;s18s19;s2;s3s21;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s17;s18;s19;s20;s21;s21;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.951186 0.000000 9.392028 3.122408 0.000000 3.876535 3.657222 6.626041 0.000000 2.416539 6.602367 9.461377 2.966965 0.000000 3.454786 6.020967 9.059719 2.473141 1.544283 0.000000 2.767690 5.804617 8.482988 2.491988 1.548228 2.503095 0.000000 3.585660 4.722134 7.735015 1.499285 2.551735 1.537044 2.923746 0.000000 2.986381 4.420186 7.041404 1.500128 2.564381 2.917719 1.536081 2.465394 0.000000 3.392395 7.946460 10.810866 4.332641 1.522939 2.563613 2.483437 3.919514 3.873167 0.000000 1.209531 7.096917 9.791322 3.670595 1.552704 2.517450 2.552665 3.044118 3.107623 2.486685 0.000000 4.776293 2.335843 5.277247 1.497283 4.377915 3.814888 3.827289 2.469538 2.468751 5.800249 4.801244 0.000000 2.392325 8.134217 10.893194 4.743021 2.605070 3.054958 3.945173 3.707352 4.491967 3.077685 1.516608 5.802954 0.000000 3.468408 8.908370 11.617131 5.369709 2.524036 3.850144 3.157855 5.068024 4.586185 1.407020 2.875561 6.779198 3.424376 0.000000 4.718498 8.444637 11.414821 4.915852 2.559430 2.915636 3.445779 4.424350 4.778222 1.401042 3.703258 6.402870 3.992404 2.419015 0.000000 5.968642 1.450721 4.385143 2.441656 5.334968 4.824788 4.471704 3.708343 3.206345 6.605209 6.012309 1.537186 7.129225 7.582197 7.073216 0.000000 2.802647 9.189918 11.756480 5.979769 3.895738 4.548330 5.038742 5.045010 5.526068 4.208880 2.516235 6.903854 1.523547 4.090478 5.217133 8.274396 0.000000 4.811584 10.167704 12.884973 6.638756 3.815780 4.984181 4.406364 6.322225 5.894132 2.433168 4.211969 8.082491 4.502256 1.395571 2.793786 8.802457 5.006726 0.000000 5.778672 9.767063 12.705758 6.280125 3.840846 4.306272 4.618433 5.821982 6.046681 2.430054 4.816131 7.772486 4.948951 2.790839 1.399061 8.371001 5.962782 2.416077 0.000000 5.822137 10.560852 13.395308 7.032923 4.336192 5.172598 5.016167 6.644384 6.526158 2.813757 5.025612 8.523943 5.166465 2.423008 2.425172 9.159135 5.874936 1.399283 1.396597 0.000000 8.234608 1.446645 2.439849 4.850724 7.759239 7.195085 6.830610 6.003497 5.535165 9.010894 8.381909 3.687166 9.473897 9.968571 9.418332 2.424920 10.560234 11.167408 10.682232 11.498835 0.000000 9.164984 2.342281 1.432301 5.999083 8.941742 8.338773 8.086550 7.013127 6.690368 10.275444 9.393407 4.648533 10.410439 11.217505 10.741200 3.693751 11.403458 12.466981 12.043401 12.852668 1.530924 0.000000 4.391334 6.040251 9.119175 2.696866 2.174392 1.112553 2.759166 2.163427 3.290113 2.768983 3.482085 4.061003 4.049182 4.156285 2.663972 4.760411 5.551732 5.117418 4.004535 5.061646 7.059429 8.310204 0.000000 3.857858 6.840070 9.894217 3.435807 2.201296 1.103991 3.484069 2.179466 3.941100 2.853856 2.761448 4.632985 2.700395 4.092506 2.997718 5.739726 4.212020 5.099997 4.274634 5.178322 8.051047 9.119279 1.771712 0.000000 3.854965 5.888952 8.595094 2.782852 2.175286 2.796244 1.108274 3.370282 2.176768 2.658432 3.501893 4.140715 4.764342 3.456365 3.220284 4.464856 5.953610 4.484023 4.306220 4.844546 6.747094 8.118828 2.590788 3.803559 0.000000 2.649767 6.493092 8.943144 3.443877 2.189218 3.473896 1.107772 3.914959 2.165317 2.740766 2.761039 4.627014 4.211362 2.887469 3.886173 5.213106 5.033464 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4.021071 5.008263 2.817857 2.158956 6.332917 1.107451 3.549449 3.156135 7.620186 2.198743 4.390794 4.081520 4.625015 10.044735 11.107308 3.863220 2.437940 4.894631 4.600148 4.626797 3.769193 4.877460 6.060905 6.458621 6.503531 1.768331 0.000000 2.741445 8.694929 10.818841 5.312730 2.744232 4.267064 2.919619 5.237407 4.265631 2.182285 2.805571 6.639331 3.884161 1.096346 3.433409 7.360146 4.445045 2.170750 3.912108 3.438632 9.646587 10.917359 4.643205 4.709053 3.359632 2.298682 6.244312 5.325476 4.345740 4.783353 6.755887 7.358662 4.801063 3.909007 0.000000 5.051200 8.372200 11.066935 4.806263 2.835533 2.539546 3.954300 4.039230 5.015979 2.185865 3.912495 6.198986 4.025770 3.437611 1.094092 7.048753 5.400558 3.913667 2.164677 3.433803 9.418650 10.718184 2.216675 2.332929 3.770816 4.640279 4.353577 4.657145 5.581051 5.834113 6.839829 6.320461 4.267188 3.273592 4.350383 0.000000 6.036557 2.120458 4.273522 2.796338 5.360603 5.201535 4.187160 4.241369 2.928158 6.596798 6.071214 2.203540 7.249391 7.246529 7.396171 1.111746 8.341149 8.490427 8.619669 9.116876 2.699352 4.043342 5.165102 6.211609 4.181331 4.691096 4.597452 4.696513 3.465697 2.217584 2.557293 3.092022 6.986077 7.782256 6.966972 7.250260 0.000000 6.767672 2.128609 4.845618 2.738782 5.502695 4.877319 4.643474 3.933887 3.610104 6.657261 6.464142 2.177457 7.434214 7.576954 7.134276 1.109964 8.721241 8.745676 8.365745 9.104881 2.741212 4.140188 4.581945 5.785232 4.399887 5.448092 3.885128 4.669560 4.366036 3.300379 3.096913 2.484610 7.028532 7.786147 7.552623 6.747166 1.802019 0.000000 2.936960 9.904711 11.807349 6.558733 4.214887 5.080188 5.290966 5.733135 5.952141 4.273781 2.859810 7.599972 2.190389 4.169607 5.071377 8.872682 1.104139 4.898637 5.688754 5.619865 11.194758 12.155311 6.008622 4.787485 6.167351 5.112955 6.543640 5.146660 5.427972 6.871079 7.386018 7.975784 3.106299 2.552000 3.969968 5.550880 8.817202 9.285669 0.000000 2.665138 8.889770 10.564453 5.930745 4.346893 4.964065 5.239118 5.125171 5.426124 4.990346 2.803756 6.690958 2.189157 5.158005 5.912675 8.050103 1.102854 6.182875 6.828420 6.954821 10.236261 11.035196 6.033610 4.755671 6.260288 5.173822 5.897182 4.269429 4.666221 6.350257 6.281883 7.018273 2.560962 3.114455 4.800616 6.180340 8.065552 8.614312 1.776764 0.000000 3.914149 9.918088 11.811403 6.721559 4.817871 5.165460 6.076141 5.615462 6.474672 5.125008 3.518029 7.601164 2.187741 5.444310 5.656278 9.027818 1.104510 6.222515 6.411803 6.675941 11.308529 12.147223 6.163786 4.589675 6.951306 6.176271 6.189710 4.885340 5.919491 7.502222 7.374671 7.740560 2.507588 2.551160 5.420385 5.815141 9.181066 9.435268 1.791435 1.795024 0.000000 5.099492 10.912753 13.145011 7.471309 4.735649 6.029699 5.083366 7.294761 6.569139 3.454098 4.969152 8.883584 5.603141 2.173035 3.915597 9.508533 5.996687 1.095846 3.435011 2.180608 11.776756 13.131836 6.141787 6.250210 5.127161 4.574942 8.174403 7.509912 6.794511 7.011164 9.130797 9.534340 6.610371 5.208228 2.492300 5.009497 9.113629 9.521987 5.245690 6.607426 6.746038 0.000000 6.624906 10.650499 13.342242 7.113069 4.782083 4.953124 5.733959 6.480952 7.072049 3.451201 5.659840 8.552118 5.693738 3.911926 2.175515 9.263104 6.726878 3.435103 1.096088 2.178074 11.584524 12.959916 4.586086 4.719185 5.400674 6.090873 6.833038 7.043361 7.635500 7.759275 9.184861 8.750771 6.224808 4.742406 5.008181 2.482175 9.325518 8.891246 6.516375 7.659421 7.058735 4.344940 0.000000 6.664813 11.765664 14.276451 8.203385 5.502530 6.302778 6.182437 7.795708 7.702962 3.951983 6.081198 9.685077 6.345368 3.443706 3.446577 10.324335 6.993986 2.183609 2.181556 1.095644 12.637546 14.047857 6.135152 6.269457 5.950404 6.085444 8.423596 8.204956 8.134611 8.252513 10.154611 10.123416 7.196130 5.557871 4.343707 4.336623 10.130295 10.099925 6.406335 7.856248 7.479301 2.517404 2.513995 0.000000 8.355185 2.122990 2.723532 5.088322 7.797992 7.526566 6.615209 6.435495 5.350179 9.021360 8.463929 4.077925 9.590926 9.650396 9.761207 2.678658 10.628291 10.860237 10.959952 11.471797 1.111505 2.182668 7.414383 8.485959 6.527684 7.044293 6.552042 6.831346 5.739797 4.576153 4.235537 4.575633 9.232424 10.161237 9.338536 9.548851 2.443369 3.057687 11.151423 10.254926 11.433934 11.443591 11.609644 12.456868 0.000000 9.015912 2.134167 3.436910 5.177303 8.035380 7.438537 7.055170 6.350111 5.876768 9.215583 8.874741 4.151198 9.849027 10.052575 9.717375 2.773599 11.039434 11.218259 10.919670 11.623005 1.112116 2.194137 7.162244 8.305324 6.822988 7.709107 6.175496 6.910905 6.431669 5.312965 4.644669 4.257816 9.371521 10.290680 9.928945 9.321091 3.139749 2.595988 11.643811 10.791634 11.744943 11.928273 11.421894 12.595308 1.811410 0.000000 10.461393 3.368075 2.064268 7.055180 9.957883 9.469012 8.926557 8.201376 7.564668 11.263378 10.531704 5.774838 11.491160 11.999839 11.923486 4.598245 12.490231 13.242622 13.174804 13.796892 2.176943 1.102968 9.379072 10.309043 8.884561 9.426161 8.072718 8.498844 7.827598 6.930893 5.817518 5.885036 10.964626 12.099249 11.710288 11.578683 4.763964 4.881514 13.136447 12.048576 13.189505 13.872548 13.755180 14.799089 2.520653 2.557160 0.000000 9.872512 2.643411 2.131337 6.294304 9.280305 8.578431 8.485099 7.208344 7.078790 10.653028 9.799627 4.901644 10.570083 11.542855 11.223415 4.050984 11.592110 12.823440 12.538179 13.289970 2.167133 1.110443 8.547366 9.290791 8.522274 9.129910 6.907325 7.455294 7.297514 6.688754 4.975686 4.715636 9.912674 11.160850 11.336970 10.760152 4.607437 4.336849 12.343629 11.185417 12.181247 13.548688 13.063090 14.323049 3.096603 2.510732 1.802382 0.000000 8.327720 2.321782 0.993276 5.525573 8.298496 7.917629 7.425864 6.503759 5.905590 9.759594 8.517021 4.123823 9.370322 10.458972 10.592181 3.578359 10.172106 11.811905 11.932101 12.498861 2.524399 1.986334 8.145391 8.678413 7.721293 7.861453 6.532949 6.474146 5.815119 5.486900 3.682786 4.330925 8.811707 10.134482 10.055169 10.313576 3.781857 4.419792 10.870645 9.599592 10.838423 12.421203 12.623287 13.561988 2.840872 3.565558 2.865502 2.446982 0.000000 0.5732997 0.0986712 0.0921330 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= 257 257 257 258 259 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 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= 17391 NPrTT= 87279 LenC2= 14290 LenP2D= 44254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.97D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 256 256 256 256 258 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -980.769630327900 -980.854654457007 -0.085024129107 -981.110217716733 -0.255563259726 -981.127141040230 -0.016923323497 -981.183092003120 -0.055950962891 -981.185439876481 -0.002347873361 -981.185561648441 -0.000121771960 -981.185589974805 -0.000028326364 -981.185786145388 -0.000196170583 -981.185785454833 0.000000690555 -981.185786775894 -0.000001321061 -981.185786828499 -0.000000052606 -981.185786874794 -0.000000046295 -981.185786879575 -0.000000004780 -981.185786879682 -0.000000000107 -981.185786879664 0.000000000017 -981.185786880 16 9.770721645698e+02 -5.915926729463e+03 2.143253143198e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367114. IVT= 247164 IEndB= 247164 NGot= 939524096 MDV= 229555283 LenX= 229555283 LenY= 229479766 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30707404e+00 3.38167113e-01 9.57734765e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.025027652 -0.028890744 -0.063751751 0.000966738 -0.008319368 -0.002034525 0.013700610 -0.004988567 -0.022719065 -0.000543885 -0.020331127 0.000409550 0.003839275 0.002443982 -0.001635852 0.000685421 0.003504849 0.008578960 0.002992548 0.002845920 -0.007810905 0.002348303 0.012554146 0.002970485 0.004909480 0.005756564 0.000318020 0.005520199 -0.005919497 0.001626615 -0.022289115 0.030582517 0.057043437 -0.006851898 0.015556196 0.003897310 -0.007969103 -0.002573848 0.008596055 0.000867437 -0.002810863 -0.005316177 0.002863619 0.002908671 0.006855965 0.004750162 -0.016646110 0.002918399 0.000162579 -0.008600798 -0.003831833 -0.006337278 -0.001339507 -0.008321814 -0.001529612 0.006318642 0.007722831 -0.009496426 0.004756089 -0.000581705 0.004241596 -0.007755662 0.010197412 0.008035817 0.011461774 0.005291959 0.003207060 -0.004214600 -0.002377164 -0.001362018 -0.001625992 0.000566807 0.000285549 -0.001602439 0.001203560 0.000253213 -0.001071105 0.001252334 -0.001293351 0.000082494 -0.003878280 0.000414206 -0.004509716 -0.002927211 0.001466718 0.000636599 0.003077510 -0.001837250 -0.001086224 0.002086021 -0.001832734 0.000429567 -0.002888061 -0.002683017 0.005170755 -0.002029808 0.001395290 0.000278691 -0.000778496 0.003873268 0.000504222 -0.000895658 0.001552411 -0.002659843 -0.002703281 0.000762295 -0.000290972 0.002675710 -0.004977365 0.003737411 -0.004434503 -0.005164311 0.002192669 0.002335764 -0.003653266 0.002786287 -0.002843230 0.002017389 -0.000740180 -0.000750146 -0.002982902 -0.003482390 0.004262073 -0.002913699 -0.000629524 -0.003494658 -0.001378375 0.003007934 0.003474102 -0.004691337 0.002421457 -0.000007268 0.005146198 0.004334678 -0.002443276 0.000881368 0.005760313 0.003669019 -0.003614815 -0.000257696 0.003344742 -0.003989866 0.004467984 0.006787128 -0.004774779 -0.004153638 -0.002707102 0.063751751 0.009859560 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -981.204996066337 -981.205017684755 -0.000021618418 -981.205241209707 -0.000223524951 -981.205241067620 0.000000142087 -981.205241733877 -0.000000666258 -981.205241890975 -0.000000157097 -981.205241966982 -0.000000076008 -981.205241968301 -0.000000001319 -981.205241968410 -0.000000000109 -981.205241968399 0.000000000011 -981.205241968432 -0.000000000034 -981.205241968 11 9.762371138706e+02 -5.882754531535e+03 2.127052189832e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=720367114. IVT= 247164 IEndB= 247164 NGot= 939524096 MDV= 229555283 LenX= 229555283 LenY= 229479766 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= 37675 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 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 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 -18.770242 -18.758758 -18.745583 -13.992438 -9.989591 -9.946885 -9.944362 -9.940313 -9.930060 -9.926207 -9.924520 -9.921635 -9.915701 -9.912327 -9.911235 -9.910928 -9.910738 -9.908289 -9.907578 -9.905083 -9.894189 -9.884923 -0.955403 -0.941749 -0.910483 -0.846629 -0.788023 -0.748482 -0.705735 -0.699341 -0.686884 -0.678174 -0.675151 -0.646460 -0.607521 -0.584298 -0.571850 -0.553887 -0.546824 -0.540616 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 N 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 1.13253 0.85912 0.97402 0.87614 1.02311 1.28095 1.06534 0.36319 0.41130 0.22713 1.13237 0.85943 0.93984 0.91865 0.94862 1.13099 1.33423 0.18022 0.38794 0.47029 1.13236 0.85950 0.94741 0.90628 1.14571 1.09108 1.19775 0.37791 0.33604 0.45380 1.15940 0.83087 0.82953 0.75980 0.89178 1.17826 0.94041 0.04977 0.36359 0.06552 1.17434 0.81376 0.71742 0.61334 0.85822 0.84960 0.88038 -0.00603 -0.00122 -0.04200 1.17425 0.81410 0.71818 0.68977 0.87596 0.92451 0.87143 0.09486 0.17944 0.15901 1.17428 0.81410 0.72225 0.65744 0.85393 0.89908 0.91132 0.05671 0.19515 0.18254 1.17433 0.81412 0.72739 0.66186 0.85883 0.87874 0.89083 0.09206 0.16697 0.15122 1.17432 0.81414 0.72831 0.65747 0.88762 0.94030 0.80701 0.09874 0.22387 0.08337 1.17442 0.81382 0.75018 0.44431 0.86443 0.78875 0.91707 -0.06336 0.13594 -0.23386 1.17473 0.81367 0.79099 0.42269 0.68644 0.88628 0.84446 0.15449 0.04965 0.02061 1.17432 0.81416 0.73378 0.62754 0.79539 0.89078 0.95169 0.03316 0.13677 0.19009 1.17424 0.81415 0.72364 0.64600 0.90201 0.88358 0.89826 0.15670 0.10460 0.18281 1.17437 0.81400 0.75142 0.55257 0.88799 0.80256 0.92807 0.07577 0.19510 0.18361 1.17437 0.81400 0.74906 0.57279 0.88888 0.80081 0.92853 0.08535 0.19142 0.20985 1.17444 0.81413 0.74821 0.60226 0.71665 0.90473 0.95534 0.01053 0.13043 0.20801 1.17423 0.81436 0.72349 0.69583 0.91668 0.87941 0.91266 0.21629 0.17562 0.18233 1.17441 0.81410 0.75370 0.54297 0.88626 0.79118 0.92770 0.08845 0.18005 0.10152 1.17441 0.81409 0.75332 0.53818 0.88129 0.79597 0.92689 0.07578 0.20786 0.07869 1.17442 0.81415 0.75509 0.53995 0.89827 0.79879 0.90592 0.16262 0.21501 -0.02299 1.17443 0.81419 0.74907 0.59014 0.80382 0.83705 0.94315 0.02585 0.11217 0.19547 1.17440 0.81424 0.74450 0.60479 0.91666 0.80336 0.86918 0.13499 0.11685 0.13985 0.51111 0.26855 0.51591 0.27670 0.51172 0.26495 0.51189 0.26406 0.51676 0.26741 0.51139 0.31190 0.51062 0.26474 0.51843 0.28007 0.51082 0.29392 0.51443 0.26749 0.50689 0.26452 0.50944 0.23887 0.51487 0.22922 0.51959 0.22961 0.51664 0.28670 0.51356 0.27975 0.50926 0.26624 0.50813 0.25469 0.51073 0.27773 0.51600 0.25629 0.51621 0.25843 0.51575 0.25378 0.51214 0.28235 0.51255 0.29896 0.51486 0.27768 0.51241 0.28687 0.48144 0.16744 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 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.212837 -0.302594 -0.447824 -0.068921 0.142185 -0.501512 -0.466798 -0.416340 -0.415158 0.408302 0.155987 -0.347676 -0.485992 -0.365467 -0.415059 -0.264723 -0.690903 -0.260341 -0.246476 -0.241219 -0.245342 -0.318836 0.220349 0.207399 0.223328 0.224050 0.215834 0.176705 0.224639 0.201497 0.195262 0.218071 0.228584 0.251691 0.255914 0.250800 0.196663 0.206692 0.224502 0.237187 0.211535 0.227711 0.225361 0.230472 0.205510 0.188490 0.207459 0.200719 0.351122 0.00000 -1.14427420e+00 8.05511812e-01 1.25903769e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9085 2.0474 3.2002 4.7846 -149.4183 -131.7205 -133.3791 10.0849 5.9779 -6.2818 -11.2457 6.4521 4.7935 10.0849 5.9779 -6.2818 -296.8122 -4.9920 38.2061 7.6218 140.9104 88.1945 -32.5250 18.8691 20.7150 -3.7724 -14328.4082 -1868.2472 -859.4312 589.3430 813.9689 -1.1296 -56.9878 53.9498 -70.6144 -2240.1901 -2310.0471 -463.5685 -83.4300 -33.5229 -47.7851 0 -981.205242 2.502E-9 1.278E-5 -8.3608725,4.7969898,3.5638827,7.4978746,4.4444505,-4.670399 C01 [X(C18H27N1O3)] -1.1442742 0.8055118 1.2590377 @ -0.000003362 -0.000001180 -0.000038092 -0.000010575 0.000028753 -0.000007376 -0.000027080 -0.000016818 -0.000020592 0.000013979 -0.000008906 -0.000000125 0.000011925 -0.000051677 -0.000008846 0.000023421 0.000028203 -0.000011864 0.000011807 -0.000000796 -0.000018978 0.000012804 -0.000004236 -0.000013178 -0.000008033 0.000006721 0.000017090 -0.000015897 0.000018793 -0.000004819 -0.000017576 0.000038802 0.000064292 -0.000031218 0.000000235 0.000012916 0.000021509 0.000011561 -0.000007199 0.000004886 0.000002440 0.000000501 -0.000004006 -0.000017806 0.000009609 0.000019142 0.000002604 0.000003191 -0.000000760 0.000002417 -0.000008317 0.000002448 -0.000006275 0.000001393 -0.000004932 0.000006105 0.000005170 -0.000000649 0.000001461 0.000012047 -0.000019171 -0.000001578 0.000003176 0.000022326 0.000015610 -0.000018261 -0.000011141 -0.000003001 0.000004411 0.000008767 -0.000017090 0.000005803 -0.000003064 -0.000003624 0.000007830 0.000004482 0.000002550 0.000002128 0.000003957 -0.000000647 0.000001013 -0.000000825 -0.000001416 -0.000003837 -0.000001202 -0.000003411 -0.000008104 -0.000008423 -0.000002760 -0.000003980 0.000005536 -0.000011992 -0.000008968 -0.000003468 0.000001183 -0.000003594 -0.000001008 0.000005902 -0.000001193 -0.000004791 -0.000006726 0.000013113 -0.000002691 -0.000002649 0.000003130 0.000001347 0.000006502 -0.000000553 0.000008634 -0.000005182 0.000006200 0.000004233 0.000005728 -0.000004574 0.000001642 0.000002787 -0.000009460 -0.000003016 -0.000005985 -0.000003914 -0.000002952 0.000000204 0.000003331 -0.000001642 0.000004998 0.000002922 -0.000001920 -0.000004938 0.000006820 -0.000001015 0.000002606 0.000006264 -0.000003804 0.000002200 0.000004539 -0.000001745 -0.000000368 -0.000003349 -0.000003251 -0.000014240 0.000011598 -0.000007656 -0.000002424 0.000006376 0.000024024 -0.000002641 -0.000005692 278.1974999999998 AuxInfo=1/0/N:17,13,20,18,19,14,15,6,7,8,9,12,22,16,21,10,11,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,16.3,17.3,21.1/rA:49O1OONCCCCCC3C3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s5;s1s5;s4;s11;s10;s10;s2s12;s13;s14;s15;s18s19;s2;s3s21;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s17;s18;s19;s20;s21;s21;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000208903 EM64L-G09RevD.01 12-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C18H27NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 278.1974999999998 0 1 AuxInfo=1/0/N:17,13,20,18,19,14,15,6,7,8,9,12,22,16,21,10,11,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,16.3,17.3,21.1/rA:49O1OONCCCCCC3C3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s5;s1s5;s4;s11;s10;s10;s2s12;s13;s14;s15;s18s19;s2;s3s21;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s17;s18;s19;s20;s21;s21;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29669.inp" -scrdir="/scratch/" chk=000208903-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 000208903 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000400 0.000073 0.121919 0.024653 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.321385e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1798.2599905475 274 636 274 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 278.1974999999998 AuxInfo=1/0/N:17,13,20,18,19,14,15,6,7,8,9,12,22,16,21,10,11,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,16.3,17.3,21.1/rA:49O1OONCCCCCC3C3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s5;s1s5;s4;s11;s10;s10;s2s12;s13;s14;s15;s18s19;s2;s3s21;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s17;s18;s19;s20;s21;s21;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.338451 0.000000 9.208569 2.815241 0.000000 4.182221 3.743512 6.299026 0.000000 2.463776 6.699561 9.112346 2.992786 0.000000 3.639089 6.144673 8.730403 2.485122 1.554964 0.000000 2.809201 5.846128 8.162277 2.503165 1.559393 2.515450 0.000000 3.912953 4.838103 7.347553 1.481907 2.568098 1.541025 2.917528 0.000000 3.222356 4.441943 6.671694 1.487762 2.581961 2.915653 1.541212 2.437970 0.000000 3.299172 8.069515 10.537841 4.386597 1.551234 2.587830 2.543590 3.954150 3.932054 0.000000 1.260124 7.265035 9.406292 3.764019 1.565624 2.576326 2.567538 3.149909 3.175048 2.468904 0.000000 5.183081 2.411108 4.916372 1.482414 4.411554 3.820794 3.837156 2.467370 2.474622 5.852778 4.939068 0.000000 2.434437 8.163285 10.303290 4.708420 2.652479 3.055596 3.974969 3.668649 4.471966 3.199367 1.531202 5.777154 0.000000 3.344987 8.912039 11.220701 5.360970 2.562811 3.905991 3.083304 5.124987 4.559873 1.422432 2.978111 6.785099 3.823019 0.000000 4.603252 8.731291 11.349254 5.078799 2.608440 2.933824 3.667900 4.466553 4.962846 1.418342 3.599677 6.540099 3.891708 2.437341 0.000000 6.261155 1.468556 4.137688 2.494177 5.388874 4.914638 4.471805 3.780543 3.172722 6.691256 6.117837 1.535506 7.120632 7.527108 7.352910 0.000000 2.831647 9.234909 11.129602 5.986532 3.987448 4.576380 5.130303 5.037201 5.567963 4.369636 2.566333 6.922666 1.539245 4.594111 5.124419 8.285183 0.000000 4.651474 10.201755 12.549705 6.661593 3.872999 5.053217 4.395436 6.392630 5.910353 2.466154 4.286657 8.110268 4.880566 1.410631 2.819793 8.786664 5.498596 0.000000 5.627297 10.045724 12.666709 6.438079 3.904618 4.346789 4.824544 5.879588 6.228096 2.463584 4.741992 7.908102 4.937193 2.815861 1.414137 8.639115 5.951830 2.439270 0.000000 5.655611 10.723210 13.227956 7.130854 4.406949 5.238419 5.127627 6.718048 6.636677 2.856341 5.028273 8.612148 5.366667 2.449648 2.452693 9.291630 6.124138 1.414533 1.412365 0.000000 8.518889 1.471894 2.465509 4.940902 7.829956 7.345940 6.812728 6.151119 5.496317 9.107203 8.501819 3.764376 9.496729 9.877765 9.749208 2.454056 10.582309 11.110893 10.997942 11.632318 0.000000 9.543382 2.390045 1.465101 6.127800 9.062048 8.531323 8.114223 7.210151 6.705349 10.415981 9.581593 4.784185 10.484403 11.196272 11.082605 3.741577 11.475479 12.472018 12.371572 13.022882 1.529446 0.000000 4.528838 6.162248 8.879008 2.702959 2.173391 1.106524 2.768402 2.151583 3.280985 2.781474 3.518886 4.039490 4.063909 4.134019 2.779250 4.862223 5.591828 5.123889 4.109484 5.121125 7.227985 8.506121 0.000000 4.017574 6.965941 9.522441 3.436521 2.214350 1.105766 3.499710 2.176554 3.931988 2.881937 2.805152 4.628027 2.689542 4.228413 2.904006 5.832028 4.208487 5.238055 4.242734 5.251891 8.225361 9.336932 1.784990 0.000000 3.866515 5.928355 8.372268 2.789164 2.173132 2.802202 1.106067 3.354480 2.174058 2.701775 3.504778 4.125446 4.803212 3.291704 3.530309 4.475545 6.051134 4.398666 4.579947 4.948870 6.740805 8.146046 2.598522 3.820922 0.000000 2.538073 6.492257 8.582263 3.441170 2.194661 3.480833 1.103512 3.897456 2.162139 2.815545 2.731857 4.629194 4.245183 2.812535 4.120832 5.170010 5.141031 4.095662 5.084969 5.082795 7.382789 8.657476 3.798997 4.358425 1.790756 0.000000 4.969041 4.778496 7.343857 2.111450 3.517403 2.172174 3.920655 1.105764 3.390328 4.751405 4.133989 2.647624 4.393209 6.025845 4.998909 3.894811 5.766988 7.216142 6.385058 7.376897 6.090950 7.071007 2.469459 2.483813 4.178237 4.948111 0.000000 3.462025 5.153983 7.391608 2.163650 2.858157 2.194583 3.338913 1.123544 2.737602 4.316864 2.833250 2.799494 3.161625 5.354897 4.982557 4.282160 4.335762 6.673880 6.381277 7.119913 6.555150 7.460834 3.090515 2.521862 4.046412 4.121676 1.792283 0.000000 2.638681 4.739154 6.658314 2.157994 2.892155 3.365202 2.184641 2.740147 1.117851 4.317424 2.889281 2.785532 4.129742 4.812675 5.472253 3.704774 4.995150 6.213341 6.739342 7.061472 5.886984 6.922270 4.006612 4.210492 3.094470 2.458182 3.737943 2.561894 0.000000 4.021292 4.076307 6.150064 2.120733 3.522520 3.903240 2.165435 3.391228 1.104825 4.701888 4.162927 2.673837 5.529750 5.163536 5.732246 2.816294 6.557002 6.446417 6.911659 7.226879 4.904361 6.170243 4.072890 4.962639 2.461063 2.495969 4.214951 3.746178 1.788782 0.000000 4.941571 2.621955 4.586892 2.171652 4.726926 4.351527 4.155080 2.951212 2.662791 6.245028 4.915539 1.117530 5.736895 7.051554 7.088475 2.174922 6.683229 8.431614 8.464660 9.067226 4.008723 4.792454 4.790408 5.092491 4.671178 4.762064 3.284526 2.855458 2.517737 2.848891 0.000000 5.833972 2.612376 5.110629 2.114996 4.903444 3.988772 4.610560 2.542450 3.397392 6.317581 5.421866 1.105420 6.012371 7.392715 6.825370 2.147383 7.196784 8.687660 8.211929 9.056134 4.003672 4.852611 4.171418 4.604725 4.852311 5.500995 2.251957 2.877947 3.671729 3.733544 1.787918 0.000000 3.044968 7.629908 9.759940 4.367269 3.009828 2.878662 4.267129 3.140681 4.442278 3.857639 2.143965 5.263615 1.111203 4.712712 4.402495 6.704469 2.184166 5.819872 5.574324 6.198104 9.022405 9.923355 3.939199 2.388210 5.075384 4.738182 3.685788 2.486201 4.085807 5.536833 5.217430 5.330124 0.000000 3.228239 8.743258 11.044555 5.137033 2.754196 3.035840 4.262624 4.021070 5.008262 2.817857 2.158956 6.332917 1.107451 3.549449 3.156136 7.620186 2.198742 4.390794 4.081521 4.625016 10.044735 11.107307 3.863221 2.437940 4.894631 4.600147 4.626797 3.769192 4.877460 6.060905 6.458620 6.503531 1.768330 0.000000 2.741445 8.694929 10.818841 5.312730 2.744232 4.267064 2.919619 5.237406 4.265631 2.182286 2.805570 6.639331 3.884161 1.096346 3.433409 7.360146 4.445045 2.170750 3.912108 3.438633 9.646588 10.917359 4.643205 4.709053 3.359633 2.298682 6.244312 5.325475 4.345740 4.783353 6.755887 7.358661 4.801063 3.909007 0.000000 5.051200 8.372200 11.066936 4.806264 2.835533 2.539547 3.954300 4.039230 5.015979 2.185865 3.912496 6.198987 4.025771 3.437612 1.094093 7.048753 5.400559 3.913667 2.164677 3.433804 9.418651 10.718185 2.216675 2.332930 3.770817 4.640279 4.353578 4.657146 5.581052 5.834114 6.839829 6.320462 4.267189 3.273593 4.350384 0.000000 6.036558 2.120458 4.273522 2.796338 5.360603 5.201534 4.187160 4.241369 2.928158 6.596798 6.071215 2.203540 7.249391 7.246529 7.396171 1.111746 8.341149 8.490426 8.619670 9.116876 2.699352 4.043343 5.165102 6.211609 4.181330 4.691096 4.597451 4.696513 3.465697 2.217585 2.557293 3.092022 6.986077 7.782255 6.966972 7.250260 0.000000 6.767672 2.128609 4.845619 2.738782 5.502695 4.877319 4.643473 3.933888 3.610104 6.657261 6.464143 2.177458 7.434214 7.576955 7.134277 1.109964 8.721241 8.745675 8.365745 9.104881 2.741213 4.140189 4.581945 5.785232 4.399887 5.448092 3.885128 4.669560 4.366035 3.300379 3.096913 2.484610 7.028532 7.786146 7.552623 6.747167 1.802018 0.000000 2.936959 9.904711 11.807348 6.558733 4.214887 5.080188 5.290966 5.733134 5.952140 4.273781 2.859809 7.599971 2.190388 4.169606 5.071377 8.872682 1.104139 4.898637 5.688754 5.619865 11.194758 12.155311 6.008621 4.787484 6.167351 5.112954 6.543640 5.146659 5.427972 6.871079 7.386017 7.975784 3.106299 2.551999 3.969968 5.550880 8.817202 9.285669 0.000000 2.665138 8.889770 10.564453 5.930744 4.346893 4.964064 5.239118 5.125170 5.426124 4.990346 2.803755 6.690958 2.189156 5.158005 5.912675 8.050103 1.102853 6.182875 6.828419 6.954821 10.236260 11.035196 6.033610 4.755671 6.260288 5.173821 5.897182 4.269429 4.666222 6.350257 6.281882 7.018273 2.560961 3.114454 4.800615 6.180340 8.065552 8.614312 1.776764 0.000000 3.914148 9.918088 11.811403 6.721559 4.817872 5.165460 6.076141 5.615462 6.474672 5.125009 3.518029 7.601163 2.187741 5.444310 5.656278 9.027818 1.104511 6.222516 6.411803 6.675942 11.308529 12.147223 6.163787 4.589674 6.951307 6.176271 6.189710 4.885340 5.919492 7.502223 7.374671 7.740560 2.507588 2.551159 5.420386 5.815142 9.181066 9.435268 1.791436 1.795024 0.000000 5.099492 10.912753 13.145012 7.471309 4.735649 6.029699 5.083367 7.294761 6.569139 3.454098 4.969152 8.883584 5.603142 2.173034 3.915597 9.508533 5.996687 1.095846 3.435010 2.180607 11.776757 13.131837 6.141787 6.250210 5.127161 4.574942 8.174404 7.509912 6.794511 7.011164 9.130797 9.534340 6.610371 5.208228 2.492300 5.009497 9.113629 9.521987 5.245690 6.607426 6.746039 0.000000 6.624906 10.650499 13.342241 7.113069 4.782083 4.953124 5.733959 6.480951 7.072049 3.451201 5.659840 8.552118 5.693738 3.911926 2.175515 9.263103 6.726877 3.435104 1.096088 2.178075 11.584524 12.959916 4.586086 4.719185 5.400674 6.090873 6.833038 7.043361 7.635499 7.759275 9.184860 8.750771 6.224807 4.742406 5.008181 2.482174 9.325517 8.891245 6.516375 7.659420 7.058734 4.344941 0.000000 6.664813 11.765664 14.276451 8.203385 5.502530 6.302779 6.182438 7.795708 7.702963 3.951983 6.081198 9.685077 6.345368 3.443707 3.446576 10.324335 6.993987 2.183610 2.181555 1.095644 12.637547 14.047857 6.135152 6.269457 5.950404 6.085444 8.423596 8.204956 8.134611 8.252514 10.154611 10.123417 7.196130 5.557871 4.343707 4.336623 10.130296 10.099925 6.406335 7.856248 7.479302 2.517404 2.513996 0.000000 8.355186 2.122990 2.723533 5.088321 7.797992 7.526565 6.615208 6.435495 5.350179 9.021359 8.463930 4.077925 9.590926 9.650396 9.761207 2.678658 10.628290 10.860236 10.959952 11.471796 1.111506 2.182669 7.414383 8.485959 6.527684 7.044292 6.552042 6.831346 5.739796 4.576152 4.235537 4.575633 9.232425 10.161236 9.338535 9.548851 2.443368 3.057687 11.151422 10.254925 11.433934 11.443591 11.609644 12.456868 0.000000 9.015912 2.134166 3.436910 5.177304 8.035381 7.438537 7.055170 6.350111 5.876768 9.215583 8.874741 4.151198 9.849027 10.052576 9.717375 2.773599 11.039435 11.218259 10.919670 11.623006 1.112117 2.194137 7.162244 8.305325 6.822988 7.709108 6.175496 6.910905 6.431669 5.312966 4.644669 4.257816 9.371522 10.290680 9.928945 9.321091 3.139750 2.595989 11.643811 10.791634 11.744943 11.928273 11.421894 12.595308 1.811411 0.000000 10.461394 3.368075 2.064269 7.055181 9.957884 9.469012 8.926557 8.201376 7.564668 11.263377 10.531704 5.774838 11.491160 11.999840 11.923486 4.598245 12.490231 13.242622 13.174804 13.796893 2.176943 1.102968 9.379071 10.309044 8.884561 9.426161 8.072717 8.498845 7.827598 6.930894 5.817518 5.885036 10.964626 12.099249 11.710288 11.578683 4.763964 4.881514 13.136447 12.048576 13.189505 13.872549 13.755180 14.799089 2.520653 2.557159 0.000000 9.872513 2.643411 2.131337 6.294304 9.280305 8.578430 8.485098 7.208344 7.078790 10.653028 9.799628 4.901644 10.570082 11.542855 11.223415 4.050984 11.592110 12.823439 12.538179 13.289970 2.167133 1.110444 8.547365 9.290791 8.522274 9.129910 6.907325 7.455294 7.297514 6.688754 4.975686 4.715636 9.912674 11.160850 11.336970 10.760153 4.607437 4.336849 12.343629 11.185417 12.181247 13.548689 13.063089 14.323049 3.096604 2.510732 1.802382 0.000000 8.327720 2.321782 0.993276 5.525573 8.298496 7.917629 7.425863 6.503759 5.905589 9.759594 8.517021 4.123823 9.370321 10.458972 10.592181 3.578359 10.172106 11.811904 11.932101 12.498861 2.524398 1.986334 8.145391 8.678413 7.721293 7.861452 6.532949 6.474146 5.815119 5.486900 3.682786 4.330925 8.811707 10.134481 10.055168 10.313576 3.781857 4.419792 10.870645 9.599592 10.838423 12.421203 12.623287 13.561988 2.840872 3.565558 2.865502 2.446982 0.000000 C18H27NO3 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 0 278.1974999999998 AuxInfo=1/0/N:17,13,20,18,19,14,15,6,7,8,9,12,22,16,21,10,11,5,4,3,1,2/E:(4,5)(6,7)(8,9)(10,11)/CRV:3.3,4.3,5.3,6.3,7.3,16.3,17.3,21.1/rA:49O1OONCCCCCC3C3CCC3C3CCC3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s4s6;s4s7;s5;s1s5;s4;s11;s10;s10;s2s12;s13;s14;s15;s18s19;s2;s3s21;s6;s6;s7;s7;s8;s8;s9;s9;s12;s12;s13;s13;s14;s15;s16;s16;s17;s17;s17;s18;s19;s20;s21;s21;s22;s22;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5732997 0.0986711 0.0921330 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= 17391 NPrTT= 87279 LenC2= 14290 LenP2D= 44254. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 7.97D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 256 256 256 256 256 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -980.801688699233 -980.942121018492 -0.140432319259 -981.082185641793 -0.140064623301 -979.633845354966 1.448340286827 -981.019445818882 -1.385600463916 -981.201862609615 -0.182416790733 -981.204540041641 -0.002677432026 -981.204904583987 -0.000364542346 -981.205061656546 -0.000157072559 -981.205067607056 -0.000005950510 -981.205175073985 -0.000107466929 -981.205175406209 -0.000000332224 -981.205175349831 0.000000056378 -981.205175593360 -0.000000243529 -981.205175618716 -0.000000025357 -981.205175618953 -0.000000000237 -981.205175619042 -0.000000000088 -981.205175619070 -0.000000000028 -981.205175619 18 9.762373927239e+02 -5.882755043003e+03 2.127052484113e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=720367574. IVT= 247624 IEndB= 247624 NGot= 939524096 MDV= 229554823 LenX= 229554823 LenY= 229479306 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= 37675 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523328 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=720134325. 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= 37675 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 2.75D+02 6.77D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 5.71D+01 1.90D+00. 147 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 1.73D-01 4.27D-02. 147 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 3.91D-05 7.19D-04. 74 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 9.88D-09 1.18D-05. 3 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 1.69D-12 9.48D-08. 1 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 7.09D-16 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 666 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 207.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.098 -20.579 181.225 -2.667 -6.743 181.575 363.781 -50.346 300.901 -1.374 -35.400 368.606 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5161.800S 2017-11-12T22:46:42.000+01:00 -18.77023 -18.75876 -18.74558 -13.99244 -9.98959 -9.94688 -9.94436 -9.94031 -9.93005 -9.92620 -9.92451 -9.92164 -9.91571 -9.91231 -9.91122 -9.91091 -9.91073 -9.90829 -9.90756 -9.90508 -9.89420 -9.88492 -0.95541 -0.94175 -0.91048 -0.84663 -0.78801 -0.74848 -0.70574 -0.69934 -0.68689 -0.67817 -0.67515 -0.64646 -0.60752 -0.58430 -0.57185 -0.55389 -0.54682 -0.54061 -0.52959 -0.51102 -0.47431 -0.46035 -0.45146 -0.44671 -0.43763 -0.42695 -0.42592 -0.41916 -0.40921 -0.40661 -0.40487 -0.39382 -0.39174 -0.38191 -0.37900 -0.37551 -0.36819 -0.35701 -0.35351 -0.34616 -0.34044 -0.33683 -0.33060 -0.32287 -0.31875 -0.31571 -0.31360 -0.31087 -0.30509 -0.30029 -0.29721 -0.28524 -0.27736 -0.27283 -0.26781 -0.23194 -0.22911 -0.21413 -0.20799 -0.19958 -0.16864 -0.07211 -0.04485 -0.03545 0.03136 0.06329 0.07078 0.07958 0.08277 0.08696 0.09271 0.09467 0.10045 0.10373 0.11332 0.11536 0.12191 0.12419 0.12728 0.13124 0.13266 0.13485 0.13647 0.14742 0.15204 0.15485 0.15765 0.15897 0.16257 0.16551 0.17304 0.17342 0.17827 0.18018 0.18275 0.18438 0.18953 0.19229 0.19907 0.20477 0.20649 0.20667 0.21013 0.21888 0.22191 0.22556 0.23344 0.23533 0.24102 0.25074 0.25620 0.26366 0.27299 0.27822 0.28148 0.28430 0.29214 0.29425 0.30275 0.30923 0.31976 0.32569 0.33282 0.33516 0.33992 0.34606 0.34807 0.35314 0.35593 0.35808 0.36564 0.36702 0.37680 0.38031 0.39026 0.39449 0.39679 0.40580 0.40764 0.41816 0.42930 0.43614 0.43750 0.44346 0.44823 0.45917 0.46621 0.46968 0.47177 0.49338 0.50300 0.50605 0.51438 0.51522 0.53429 0.55119 0.56009 0.58241 0.59742 0.60619 0.60874 0.61836 0.63105 0.64139 0.65135 0.65247 0.67347 0.68444 0.71399 0.72656 0.73308 0.77199 0.78981 0.80855 0.82941 0.84370 0.85257 0.86722 0.87351 0.88035 0.88567 0.89890 0.90243 0.91584 0.92075 0.92454 0.94603 0.95146 0.95830 0.96947 0.97358 0.98266 1.00321 1.00782 1.01082 1.03129 1.04219 1.05137 1.05452 1.06046 1.08783 1.09089 1.10397 1.10681 1.11343 1.12144 1.12481 1.13928 1.14892 1.16298 1.17901 1.19076 1.21166 1.21841 1.22358 1.25454 1.26802 1.27719 1.29859 1.33157 1.37294 1.37903 1.40355 1.46539 1.50651 1.54258 1.59333 1.63932 1.74429 1.75523 22.33031 22.47022 22.48761 22.51970 22.55195 22.55753 22.57473 22.58796 22.59441 22.60370 22.62945 22.65447 22.65833 22.67387 22.68585 22.71226 22.74804 22.78007 31.54901 41.48729 41.52380 41.57273 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 O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.212788 -0.302682 -0.447845 -0.068900 0.141843 -0.501250 -0.466632 -0.416576 -0.415301 0.408534 0.155964 -0.347826 -0.485960 -0.365433 -0.415065 -0.264599 -0.690866 -0.260382 -0.246430 -0.241271 -0.245146 -0.318884 0.220304 0.207337 0.223339 0.224060 0.215894 0.176706 0.224741 0.201507 0.195299 0.218108 0.228568 0.251679 0.255843 0.250799 0.196633 0.206671 0.224494 0.237191 0.211532 0.227708 0.225346 0.230498 0.205454 0.188473 0.207468 0.200721 0.351118 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 O O O N C C C C C C C C C C C C C C C C C C -0.212788 -0.302682 -0.096726 -0.068900 0.141843 -0.073609 -0.019232 -0.023976 0.010947 0.408534 0.155964 0.065582 -0.005713 -0.109590 -0.164266 0.138705 -0.017648 -0.032675 -0.021083 -0.010773 0.148780 0.089306 0.00000 1.14288020e+00 -9.64021005e-01 1.14337216e+00 2.61097764e+02 -2.05786935e+01 1.81225047e+02 -2.66745912e+00 -6.74309691e+00 1.81574859e+02 -12.2751 -5.0235 -0.0008 -0.0004 -0.0003 2.3056 7.7805 21.5501 37.0023 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.6979 21.4498 36.9751 41.8991 46.3992 65.6885 79.5589 88.2782 98.0389 111.9283 128.9071 134.5270 155.5828 172.4818 184.1216 212.0351 228.3684 251.0302 263.5452 297.2563 317.0232 325.0836 351.9389 353.0865 379.8400 402.7124 411.2047 437.2702 473.2135 482.2124 499.2147 521.8651 534.8514 564.8297 579.3597 616.5992 655.0373 703.4799 706.3544 753.9872 762.9721 795.5053 808.4915 815.7014 830.9226 845.8009 854.5650 871.3589 901.6531 923.9136 946.2133 977.1507 978.1373 980.6764 989.9667 996.0899 998.8762 1015.5270 1020.4966 1030.6252 1034.6507 1050.2237 1067.7530 1072.7585 1076.9223 1084.2763 1087.9847 1096.7281 1103.8049 1123.3328 1140.0421 1153.3750 1168.6914 1174.2760 1186.4018 1191.2680 1192.2013 1200.0677 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