Gaussian 09 GINC-KIMIK2063 CBGUSER 000208477 EM64L-G09RevD.01 11-Dec-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 294.1968999999998 0 1 AuxInfo=1/0/N:15,16,23,20,17,6,7,8,9,10,11,18,21,12,19,13,14,22,5,4,1,2,3/E:(1,2)(6,7)(9,10)/CRV:4.3,5.3,12.3,15.3,16.3,17.3,18.3,20.1/rA:50OOOO1NCCCCCCCC3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s2s8;;s12;s3s13;s12;s12;s13;s14;s18;s17s19;s3;s2s4s21;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s18;s20;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21683.inp" -scrdir="/scratch/" chk=000208477.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000208477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 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 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 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 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 21 21 23 23 23 9 10 11 22 14 21 22 6 7 8 9 24 25 10 26 27 11 28 29 30 31 32 33 34 35 13 15 16 36 14 17 18 37 38 39 40 41 42 20 43 19 44 20 23 45 22 46 47 48 49 50 1.4725 1.4725 1.4954 1.385 1.4227 1.4657 1.2372 1.4882 1.4862 1.4791 1.5374 1.1054 1.1185 1.5379 1.1184 1.1062 1.5405 1.1156 1.1051 1.1025 1.1115 1.1116 1.1025 1.0995 1.1035 1.5312 1.5453 1.5566 1.1077 1.4267 1.4127 1.4109 1.1054 1.1055 1.1066 1.1037 1.1064 1.1063 1.4148 1.0949 1.4194 1.0952 1.4135 1.5196 1.0963 1.5332 1.1047 1.1011 1.1039 1.1075 1.1048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A93 9 11 14 6 6 7 5 5 5 9 9 24 5 5 5 10 10 26 5 5 5 11 11 28 1 1 1 6 6 30 1 1 1 7 7 32 2 2 2 8 8 34 13 13 13 15 15 16 12 12 14 3 3 13 12 12 12 37 37 38 12 12 12 40 40 41 13 13 20 14 14 19 18 18 20 17 17 19 3 3 3 22 22 46 2 2 4 19 19 19 48 48 49 1 2 3 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 10 22 21 7 8 8 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 15 16 36 16 36 36 14 17 17 13 18 18 37 38 39 38 39 39 40 41 42 41 42 42 20 43 43 19 44 44 20 23 23 19 45 45 22 46 47 46 47 47 4 21 21 48 49 50 49 50 50 109.6193 116.6815 118.9896 110.2101 113.213 113.6343 109.8065 109.7303 111.0013 109.39 109.1979 107.6739 109.6462 111.6754 109.0452 109.0025 109.3281 108.1035 109.7878 112.5973 108.98 109.5783 108.4919 107.2948 111.1632 105.4915 109.729 111.1421 109.5235 109.7205 111.2159 109.6819 105.5416 109.4021 111.1867 109.7477 109.5081 104.7455 108.7618 111.077 111.8442 110.634 113.6808 110.2407 107.1116 110.5169 108.1627 106.8177 120.1922 123.2785 116.5088 114.4055 123.4396 122.1543 111.6869 109.8603 111.7206 108.1007 108.139 107.1591 110.7524 110.4745 110.5528 108.2238 108.5718 108.1822 122.0983 118.9334 118.9677 120.2348 120.9751 118.7619 118.4037 120.1808 121.4128 120.5966 119.7616 119.6417 112.0948 111.5337 104.3202 108.9588 109.3477 110.5092 124.0514 110.3654 125.583 111.3452 111.1395 111.4906 107.4096 108.1081 107.1446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 9 9 9 22 22 22 11 11 21 21 14 14 14 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 15 15 16 16 36 36 13 13 13 16 16 16 36 36 36 13 13 13 15 15 15 36 36 36 12 12 17 17 12 12 14 14 3 3 13 13 13 13 43 43 14 14 44 44 18 18 23 23 18 18 18 20 20 20 3 3 46 46 47 47 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 9 9 9 10 10 10 11 11 11 22 22 14 14 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 22 22 22 22 22 22 6 30 31 7 32 33 8 34 35 4 21 13 18 22 46 47 9 24 25 9 24 25 10 26 27 10 26 27 11 28 29 11 28 29 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 14 17 14 17 14 17 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 3 18 3 18 20 43 20 43 19 44 19 44 19 45 19 45 20 23 20 23 17 45 17 45 48 49 50 48 49 50 2 4 2 4 2 4 57.9114 178.4852 -63.3905 -58.0891 63.0631 -178.7766 87.4615 -153.345 -35.0344 5.6324 -174.5142 171.7304 -8.5336 81.1768 -41.3119 -160.6166 57.7079 177.976 -63.1316 -173.7779 -53.5098 65.3826 -57.7555 63.1704 -177.4268 173.9606 -65.1135 54.2893 83.747 -38.6293 -157.5548 -149.5273 88.0963 -30.8292 -58.0531 -175.2334 63.369 -178.5275 64.2921 -57.1055 63.8685 -53.3118 -174.7094 58.3255 -62.9905 175.63 -64.2031 174.4809 53.1014 177.8234 56.5075 -64.8721 179.8513 64.6418 -59.5091 -55.9974 -171.2068 64.6423 60.8525 -54.3569 -178.5078 -158.4788 23.2257 76.798 -101.4975 -39.0619 142.6426 53.9177 173.8612 -67.352 178.4925 -61.564 57.2227 -64.8992 55.0443 173.831 -57.2305 -177.1283 63.1547 176.2529 56.3551 -63.3619 58.8137 -61.0842 179.1989 1.8317 -177.9081 -179.7606 0.4996 178.2392 -2.0535 -0.1144 179.5928 179.5427 -2.4135 -0.7412 177.3025 -0.029 -179.9022 -179.7361 0.3906 0.5677 -178.8464 -177.519 3.0669 -0.194 179.6794 179.2126 -0.914 -159.8598 80.4364 -39.0294 20.744 -98.9598 141.5744 74.1377 -106.0117 -161.9228 17.9278 -41.0423 138.8083 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 300 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= 18528 NPrTT= 93229 LenC2= 15419 LenP2D= 46741. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.25D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00216 0.00232 0.00235 0.00273 0.00461 0.00519 0.00570 0.00733 0.00839 0.01050 0.01192 0.01250 0.01337 0.01636 0.01808 0.01866 0.01887 0.01898 0.01909 0.01916 0.02348 0.02955 0.03100 0.03194 0.03646 0.04301 0.04303 0.04584 0.04762 0.04866 0.05014 0.05105 0.05289 0.05449 0.05467 0.05506 0.05518 0.05539 0.05561 0.05706 0.05801 0.06052 0.06213 0.06240 0.06967 0.07053 0.07086 0.08459 0.08805 0.08835 0.08882 0.09087 0.10726 0.11323 0.11436 0.11499 0.12001 0.12476 0.13238 0.13269 0.14917 0.15077 0.15907 0.15996 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16011 0.16023 0.16029 0.16076 0.16186 0.16893 0.18074 0.18537 0.21304 0.21526 0.22216 0.22376 0.22602 0.23479 0.24437 0.24690 0.24925 0.25014 0.25710 0.25955 0.26886 0.27125 0.27509 0.28090 0.28421 0.28738 0.28826 0.29417 0.30407 0.31715 0.31732 0.31804 0.32068 0.32410 0.32436 0.32472 0.32530 0.32864 0.32885 0.32952 0.32982 0.32992 0.33001 0.33011 0.33085 0.33093 0.33097 0.33131 0.33158 0.33203 0.33254 0.33334 0.33366 0.33408 0.33412 0.33629 0.33809 0.34100 0.34251 0.34552 0.34778 0.34897 0.35020 0.35895 0.39726 0.40185 0.42328 0.43037 0.43437 0.43705 0.45900 0.47893 0.72409 RFO step: Lambda=-3.05606286D-07. 1 2 3 0.00200820 0.00000236 0.00000000 0.00000102 0.00000012 0.00000012 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 A91 A92 A93 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 2.78306 2.78280 2.82631 2.61687 2.68088 2.74643 2.36852 2.81047 2.80748 2.79432 2.90515 2.08907 2.11417 2.90655 2.11385 2.09041 2.91102 2.10848 2.08771 2.08334 2.10034 2.10055 2.08344 2.07767 2.08525 2.89293 2.91957 2.94243 2.09259 2.69532 2.66846 2.66794 2.08904 2.08899 2.09118 2.08543 2.09075 2.09106 2.67523 2.06933 2.68343 2.07074 2.67016 2.87177 2.07160 2.90377 2.09025 2.08629 2.08566 2.09251 2.08896 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2.08546 2.09074 2.09106 2.67523 2.06934 2.68347 2.07070 2.67013 2.87178 2.07159 2.90353 2.09018 2.08632 2.08565 2.09251 2.08897 1.91353 2.03564 2.05967 1.92604 1.97608 1.98742 1.91726 1.91508 1.93738 1.91004 1.90502 1.87853 1.91310 1.94959 1.90336 1.90270 1.90855 1.88604 1.91236 1.96532 1.90579 1.91216 1.89736 1.86937 1.93940 1.84125 1.91502 1.93991 1.91226 1.91493 1.94108 1.91448 1.84192 1.90917 1.94082 1.91545 1.91234 1.82681 1.90088 1.93951 1.94982 1.93011 1.98476 1.91748 1.87163 1.93152 1.88796 1.86543 2.09305 2.15381 2.03550 2.00137 2.15311 2.12863 1.94995 1.91709 1.94968 1.88643 1.88779 1.87002 1.93335 1.92717 1.92679 1.89314 1.89508 1.88717 2.13100 2.07648 2.07570 2.10148 2.11522 2.06647 2.06468 2.09797 2.12037 2.10506 2.09029 2.08784 2.00342 1.96188 1.82600 1.87993 1.89289 1.89604 2.17537 1.94949 2.15718 1.94296 1.94064 1.94788 1.87507 1.88491 1.86886 1.01124 3.11541 -1.10620 -1.01533 1.09896 -3.12194 1.54546 -2.65662 -0.59210 0.09276 -3.09873 -3.04274 0.11114 1.18502 -0.97159 -3.02577 1.00500 3.10553 -1.10352 -3.02733 -0.92680 1.14733 -1.00557 1.10522 -3.09448 3.03292 -1.13948 0.94400 1.47769 -0.65510 -2.72919 -2.58651 1.56389 -0.51021 -1.01127 -3.05613 1.10778 -3.11485 1.12347 -0.99580 1.11666 -0.92820 -3.04747 1.01676 -1.10064 3.06410 -1.12216 3.04363 0.92518 3.10249 0.98509 -1.13336 -3.11371 1.15921 -1.00557 -0.94948 -2.95975 1.15866 1.08798 -0.92229 -3.08706 -2.77253 0.41425 1.33501 -1.76139 -0.68623 2.50055 0.94578 3.03903 -1.17162 3.11385 -1.07608 0.99646 -1.13123 0.96202 3.03456 -0.97638 -3.07395 1.12336 3.10074 1.00317 -1.08271 1.04878 -1.04879 -3.13467 0.06029 -3.09340 -3.12350 0.00599 3.09056 -0.04927 -0.00723 3.13613 3.12648 -0.01015 -0.00195 -3.13858 0.00445 -3.13798 -3.13891 0.00185 -0.00114 -3.12342 3.13564 0.01335 -0.00006 -3.14082 3.12196 -0.01880 -2.86050 1.33258 -0.75295 0.30103 -1.78907 2.40858 0.60114 -2.58973 2.80083 -0.39005 -1.43333 1.65898 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000172 0.000026 0.007110 0.002008 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.158838e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 12 13 13 14 15 15 15 16 16 16 17 17 18 18 19 19 20 21 21 21 23 23 23 9 10 11 22 14 21 22 6 7 8 9 24 25 10 26 27 11 28 29 30 31 32 33 34 35 13 15 16 36 14 17 18 37 38 39 40 41 42 20 43 19 44 20 23 45 22 46 47 48 49 50 1.4727 1.4726 1.4956 1.3848 1.4187 1.4533 1.2534 1.4872 1.4857 1.4787 1.5373 1.1055 1.1188 1.5381 1.1186 1.1062 1.5404 1.1158 1.1048 1.1025 1.1115 1.1116 1.1025 1.0995 1.1035 1.5309 1.545 1.5571 1.1074 1.4263 1.4121 1.4118 1.1055 1.1054 1.1066 1.1036 1.1064 1.1065 1.4157 1.095 1.42 1.0958 1.413 1.5197 1.0962 1.5366 1.1061 1.104 1.1037 1.1073 1.1054 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 9 11 14 6 6 7 5 5 5 9 9 24 5 5 5 10 10 26 5 5 5 11 11 28 1 1 1 6 6 30 1 1 1 7 7 32 2 2 2 8 8 34 13 13 13 15 15 16 12 12 14 3 3 13 12 12 12 37 37 38 12 12 12 40 40 41 13 13 20 14 14 19 18 18 20 17 17 19 3 3 3 22 22 46 2 2 4 19 19 19 48 48 49 1 2 3 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 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 10 22 21 7 8 8 9 24 25 24 25 25 10 26 27 26 27 27 11 28 29 28 29 29 6 30 31 30 31 31 7 32 33 32 33 33 8 34 35 34 35 35 15 16 36 16 36 36 14 17 17 13 18 18 37 38 39 38 39 39 40 41 42 41 42 42 20 43 43 19 44 44 20 23 23 19 45 45 22 46 47 46 47 47 4 21 21 48 49 50 49 50 50 109.6428 116.6286 117.9899 110.3635 113.2375 113.9007 109.8493 109.7272 111.0095 109.438 109.1404 107.6344 109.607 111.7095 109.059 109.0083 109.3558 108.0617 109.567 112.6059 109.2006 109.5625 108.7007 107.1071 111.1145 105.4912 109.7263 111.1518 109.5633 109.7209 111.2118 109.6944 105.5301 109.3855 111.2043 109.7505 109.5849 104.6675 108.9074 111.1114 111.7182 110.5906 113.7186 109.8753 107.231 110.6585 108.1749 106.882 119.9234 123.4111 116.6185 114.6809 123.3472 121.968 111.7282 109.841 111.7022 108.0823 108.1653 107.1458 110.7782 110.4144 110.3973 108.4669 108.5824 108.1248 122.0981 118.975 118.9267 120.4042 121.1886 118.4066 118.2953 120.2093 121.4859 120.6146 119.7631 119.6223 114.7663 112.4143 104.634 107.7005 108.4586 108.6473 124.6399 111.6749 123.6216 111.3222 111.191 111.6059 107.433 107.9973 107.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 10 10 10 9 9 9 22 22 22 11 11 21 21 14 14 14 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 24 24 24 25 25 25 5 5 5 26 26 26 27 27 27 5 5 5 28 28 28 29 29 29 15 15 16 16 36 36 13 13 13 16 16 16 36 36 36 13 13 13 15 15 15 36 36 36 12 12 17 17 12 12 14 14 3 3 13 13 13 13 43 43 14 14 44 44 18 18 23 23 18 18 18 20 20 20 3 3 46 46 47 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 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 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 9 9 9 10 10 10 11 11 11 22 22 14 14 21 21 21 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 22 22 22 22 22 6 30 31 7 32 33 8 34 35 4 21 13 18 22 46 47 9 24 25 9 24 25 10 26 27 10 26 27 11 28 29 11 28 29 1 30 31 1 30 31 1 30 31 1 32 33 1 32 33 1 32 33 2 34 35 2 34 35 2 34 35 14 17 14 17 14 17 37 38 39 37 38 39 37 38 39 40 41 42 40 41 42 40 41 42 3 18 3 18 20 43 20 43 19 44 19 44 19 45 19 45 20 23 20 23 17 45 17 45 48 49 50 48 49 50 2 4 2 4 2 57.9356 178.4942 -63.3825 -58.1736 62.9635 -178.873 88.4337 -152.3373 -34.0481 5.3048 -177.5143 -174.3749 6.3287 67.9288 -55.6094 -173.3305 57.5898 177.9421 -63.2113 -173.3832 -53.0309 65.8157 -57.6224 63.3066 -177.3124 173.7099 -65.3612 54.0199 84.7035 -37.5 -156.3431 -148.1041 89.6925 -29.1507 -57.9357 -175.091 63.4779 -178.463 64.3817 -57.0494 63.9862 -53.1691 -174.6002 58.2533 -63.0646 175.552 -64.2964 174.3857 53.0023 177.7613 56.4433 -64.94 -178.4838 66.3362 -57.691 -54.4804 -169.6603 66.3124 62.2545 -52.9255 -176.9527 -158.8973 23.6809 76.4511 -100.9707 -39.3613 143.2169 54.1845 174.1187 -67.1353 178.4143 -61.6515 57.0946 -64.8139 55.1203 173.8663 -55.9279 -176.1076 64.3851 177.6721 57.4925 -62.0148 60.1048 -60.0749 -179.5822 3.4568 -177.236 -178.9503 0.3569 177.0782 -2.8193 -0.4224 179.68 179.1214 -0.5853 -0.125 -179.8317 0.2581 -179.8006 -179.8444 0.097 -0.0575 -178.9503 179.6572 0.7645 -0.0059 -179.9473 178.872 -1.0694 -163.7991 76.4482 -43.0467 17.3442 -102.4085 138.0967 34.4549 -148.3304 160.4724 -22.3129 -82.1169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.1968999999998 AuxInfo=1/0/N:15,16,23,20,17,6,7,8,9,10,11,18,21,12,19,13,14,22,5,4,1,2,3/E:(1,2)(6,7)(9,10)/CRV:4.3,5.3,12.3,15.3,16.3,17.3,18.3,20.1/rA:50OOOO1NCCCCCCCC3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s2s8;;s12;s3s13;s12;s12;s13;s14;s18;s17s19;s3;s2s4s21;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s18;s20;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.648212 0.000000 8.769265 3.025464 0.000000 6.871387 2.316838 3.387589 0.000000 2.903955 3.781809 6.055668 4.453141 0.000000 2.483239 4.494234 6.655195 4.411385 1.488155 0.000000 2.484442 4.904770 6.832352 5.727737 1.486215 2.439585 0.000000 4.318143 2.479479 4.587112 3.405290 1.479139 2.477430 2.481792 0.000000 1.472543 5.862161 8.170455 5.847692 2.475588 1.537365 2.871404 3.816850 0.000000 1.472503 6.176809 8.312998 6.881288 2.472029 2.868265 1.537909 3.818134 2.406815 0.000000 5.281622 1.495352 4.354828 2.769115 2.470600 3.199001 3.754841 1.540519 4.453407 4.860759 0.000000 9.965197 5.321272 2.785043 5.931127 7.505717 8.283017 7.787244 6.131409 9.735133 9.322794 6.427688 0.000000 9.527115 5.076163 2.395190 5.081273 7.169094 7.691599 7.587220 5.815096 9.186847 9.101151 6.130276 1.531220 0.000000 8.900661 4.012325 1.422730 3.729441 6.429428 6.837130 7.097934 5.040442 8.368302 8.579928 5.120850 2.564618 1.426675 0.000000 11.227729 6.859538 4.262632 7.424228 8.893366 9.677544 9.035221 7.569029 11.101664 10.554425 7.947605 1.545323 2.575540 3.873449 0.000000 8.901082 4.890630 3.199398 5.909429 6.518262 7.464864 6.602110 5.243827 8.825651 8.119014 5.756238 1.556618 2.533165 3.255717 2.548969 0.000000 9.963338 6.216099 3.680899 5.862772 7.880289 8.234158 8.198930 6.644068 9.691696 9.662966 7.130233 2.591207 1.412724 2.414615 2.982183 3.508448 0.000000 8.747154 4.406840 2.495452 3.323349 6.493464 6.587715 7.273839 5.240643 8.102273 8.662260 5.318685 3.876453 2.483696 1.410940 5.037491 4.517839 2.809013 0.000000 9.247227 5.715360 3.780397 4.475934 7.300406 7.247667 7.933966 6.178505 8.701628 9.274233 6.478302 4.415558 2.885059 2.454057 5.258732 5.139178 2.456756 1.419415 0.000000 9.839803 6.493026 4.223157 5.626978 7.947486 8.042517 8.365308 6.812039 9.477227 9.749968 7.289593 3.894975 2.474221 2.802399 4.384212 4.708135 1.414842 2.433419 1.413512 0.000000 8.626446 2.397284 1.465719 2.467624 5.869390 6.327436 6.910783 4.467658 7.811646 8.284143 3.792494 4.240619 3.747100 2.488734 5.694936 4.560635 4.897774 2.918215 4.334851 5.141387 0.000000 7.223552 1.384966 2.487931 1.237215 4.517591 4.868033 5.698633 3.225913 6.328297 6.977972 2.452366 5.120384 4.531376 3.238553 6.648928 5.054894 5.552397 3.322267 4.660318 5.615837 1.533250 0.000000 9.467955 6.554155 5.043348 4.861535 7.816425 7.472638 8.522902 6.872381 8.831090 9.725218 7.139893 5.934964 4.404534 3.845463 6.740052 6.609025 3.857842 2.548043 1.519574 2.558540 5.281617 5.383398 0.000000 3.430716 4.123538 6.411919 3.737583 2.132421 1.105406 3.401177 2.687578 2.171132 3.861315 2.878057 8.353624 7.680410 6.661770 9.809363 7.694151 8.276513 6.308606 7.059399 8.009789 5.860419 4.343553 7.195538 0.000000 2.767981 4.848599 6.546131 4.448049 2.158405 1.118496 2.736957 2.804742 2.178394 3.301561 3.778309 7.982878 7.266622 6.494833 9.308611 7.226266 7.637009 6.130317 6.600576 7.342178 6.372500 5.002170 6.747394 1.795463 0.000000 2.769149 5.258489 6.743641 5.823861 2.165097 2.746798 1.118444 2.818268 3.308598 2.176286 4.290327 7.446948 7.158127 6.791027 8.609620 6.288428 7.604497 6.906361 7.391964 7.719632 6.988962 5.860879 7.956960 3.761742 2.568863 0.000000 3.431674 4.861755 6.726389 6.091506 2.122631 3.396640 1.106230 2.688862 3.860207 2.171424 3.863500 7.482103 7.501155 7.121205 8.684018 6.176822 8.220855 7.506477 8.246251 8.570484 6.906984 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5.112477 1.106113 2.148996 4.862906 6.161195 6.593487 7.481066 7.637382 4.559921 5.385269 8.604565 8.475766 9.145127 9.689573 5.354670 4.680362 4.396700 6.306664 6.823371 6.893873 4.629000 6.038273 6.004130 6.121636 2.193975 6.140490 0.000000 9.308547 2.851599 2.035144 3.006228 6.533813 6.966105 7.688362 5.211355 8.377386 8.977434 4.233744 4.596944 4.429521 3.334560 6.047366 4.726672 5.697360 3.947105 5.363050 6.088884 1.104015 2.157374 6.336690 6.360479 7.153888 7.902280 7.665238 5.036386 5.422045 8.909864 8.432190 9.038698 9.860762 4.705928 4.395425 3.966236 6.338720 6.383937 6.798125 3.918256 5.188222 5.589885 6.592301 3.652610 7.177777 1.795341 0.000000 8.131760 6.493627 5.913915 6.251355 6.672105 6.890378 6.634527 5.827569 8.150527 7.939910 6.855167 6.431806 4.922680 4.626049 7.071821 7.050615 4.092659 3.454264 2.178821 2.685903 6.241742 6.154843 1.103682 7.233129 6.080563 5.779724 6.815388 4.911879 5.664034 8.497390 8.997146 8.797121 8.156350 7.709548 7.310204 6.981692 6.936036 8.161176 6.921533 6.939207 8.142861 6.816426 4.771626 3.776340 2.453180 5.928324 7.336225 0.000000 8.983835 6.349529 5.377376 5.666152 7.273051 7.342889 7.573234 6.257496 8.723225 8.916659 6.960269 6.414980 4.905126 4.279503 7.180143 7.242339 4.419876 2.986361 2.179933 3.180732 5.491375 5.662515 1.107309 7.424373 6.570905 6.847971 7.823821 5.242993 6.277426 8.982047 9.517771 9.695888 9.307267 7.909844 7.265254 6.692822 6.903654 8.226221 7.299998 7.038894 8.296476 7.279984 5.275828 2.996969 3.358343 4.905105 6.534750 1.782279 0.000000 7.211834 5.330487 5.162397 4.664530 5.613000 5.610483 5.911341 4.749307 6.959430 7.202055 5.627740 6.414998 4.923070 4.144975 7.395083 6.870272 4.576870 2.773952 2.183698 3.384120 5.108229 4.799287 1.105430 5.772805 4.806657 5.180384 6.280301 3.691169 4.893434 7.227507 7.781159 8.000650 7.629067 6.604235 5.890898 6.789657 7.383636 8.414578 7.420235 6.487010 7.961941 6.799930 5.503908 2.598871 3.686275 4.735999 6.200615 1.787179 1.779636 0.000000 0.3519905 0.1228764 0.1191125 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= 272 272 272 272 272 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 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= 18528 NPrTT= 93229 LenC2= 15760 LenP2D= 48084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.26D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 272 273 273 274 274 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1055.93090792829 -1055.94413540843 -0.013227480136 -1056.17966737402 -0.235531965586 -1055.41341047453 0.766256899485 -1056.28534555703 -0.871935082503 -1056.35458473458 -0.069239177544 -1056.35799619350 -0.003411458926 -1056.35811512470 -0.000118931192 -1056.35814258915 -0.000027464454 -1056.35804785656 0.000094732586 -1056.35804949318 -0.000001636618 -1056.35804867423 0.000000818954 -1056.35805108585 -0.000002411626 -1056.35805124865 -0.000000162797 -1056.35805125229 -0.000000003642 -1056.35805125255 -0.000000000253 -1056.35805125260 -0.000000000054 -1056.35805125258 0.000000000021 -1056.35805125 18 1.051233303947e+03 -6.358861766678e+03 2.303757186888e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264026 IEndB= 264026 NGot= 402653184 MDV= 402486739 LenX= 402486739 LenY= 402405642 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.67860482e-02 1.24523037e-01 -5.43132810e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 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 0.000000514 0.000010850 0.000006141 0.001934897 -0.002435437 -0.002946373 -0.000486643 -0.000053115 -0.000181816 0.004517840 0.011270680 0.019522722 0.000020752 0.000030537 0.000185314 0.000010592 -0.000065795 -0.000017275 0.000030849 0.000024966 -0.000052332 0.000054950 0.000086385 -0.000149066 0.000009546 -0.000007573 -0.000004054 -0.000004217 -0.000017494 -0.000018396 -0.000239987 -0.000131953 -0.000326822 -0.000002571 0.000019162 0.000007841 0.000023206 -0.000062361 0.000043564 0.000324690 -0.000090353 -0.000217214 0.000006371 -0.000003581 0.000004660 0.000016700 0.000030399 -0.000010804 -0.000037563 0.000014030 -0.000048209 -0.000007892 0.000050024 0.000098308 -0.000000211 -0.000024573 0.000034728 0.000025069 0.000024682 0.000035212 -0.000250700 -0.000461620 -0.001078473 -0.005705961 -0.008234718 -0.015169963 -0.000016290 -0.000009082 0.000009776 -0.000008254 0.000000138 -0.000011521 0.000002973 -0.000023581 0.000026743 0.000001028 -0.000010907 0.000009371 -0.000005036 0.000007026 -0.000001397 -0.000043340 -0.000017314 0.000015857 0.000032564 0.000004669 0.000032352 0.000008736 -0.000002072 0.000006669 -0.000003918 -0.000003699 -0.000002635 -0.000002771 0.000001341 -0.000003228 0.000006187 -0.000002680 -0.000002762 -0.000044417 -0.000012090 0.000042818 0.000179490 0.000001325 0.000003637 -0.000015774 0.000013671 0.000015512 -0.000004104 0.000002753 0.000001139 -0.000002905 0.000006628 0.000001043 -0.000001251 -0.000004810 -0.000000943 -0.000008085 0.000002555 -0.000016931 -0.000007708 -0.000001558 0.000006628 -0.000000230 -0.000001231 0.000005372 0.000003332 -0.000001477 0.000002028 -0.000103519 -0.000003895 0.000017574 0.000005463 -0.000000339 0.000003640 -0.000088402 -0.000106931 0.000106641 -0.000139545 0.000186466 -0.000008546 -0.000013465 0.000005508 0.000000190 0.000012499 0.000008025 -0.000000646 0.000016512 -0.000011582 0.000023929 0.019522722 0.002421751 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1056.35920790482 -1056.35931352182 -0.000105616999 -1056.35930844762 0.000005074194 -1056.35967117061 -0.000362722989 -1056.35967303698 -0.000001866373 -1056.35967191909 0.000001117891 -1056.35967387867 -0.000001959573 -1056.35967401490 -0.000000136235 -1056.35967401656 -0.000000001655 -1056.35967401673 -0.000000000174 -1056.35967401679 -0.000000000062 -1056.35967402 11 1.051166071065e+03 -6.435459545231e+03 2.342032180992e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 264026 IEndB= 264026 NGot= 402653184 MDV= 402486739 LenX= 402486739 LenY= 402405642 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 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 V V -18.818551 -18.797871 -18.775076 -18.759495 -14.002321 -10.042176 -9.977017 -9.960340 -9.959857 -9.940804 -9.940553 -9.931954 -9.926960 -9.925398 -9.914020 -9.905451 -9.901249 -9.899746 -9.898610 -9.894483 -9.891530 -9.877936 -9.871526 -1.022498 -0.973749 -0.944324 -0.933028 -0.847086 -0.778561 -0.727894 -0.715208 -0.701338 -0.690706 -0.675387 -0.658723 -0.629999 -0.613796 -0.605048 -0.589789 -0.572841 -0.549865 -0.539546 -0.511537 -0.507308 -0.504583 -0.478083 -0.458255 -0.453772 -0.446537 -0.429610 -0.425149 -0.422230 -0.419660 -0.414328 -0.410521 -0.400305 -0.391318 -0.386734 -0.377832 -0.375227 -0.371690 -0.369502 -0.362037 -0.356828 -0.353228 -0.346964 -0.342348 -0.335058 -0.331265 -0.326060 -0.322655 -0.318258 -0.313328 -0.306501 -0.303252 -0.296849 -0.289368 -0.281541 -0.274221 -0.270240 -0.268106 -0.257102 -0.240529 -0.213219 -0.204728 -0.189951 -0.176450 -0.065279 -0.031009 -0.022958 0.025596 0.052071 0.056361 0.074151 0.086908 0.089955 0.094029 0.095305 0.097347 0.102503 0.106138 0.110074 0.120194 0.122378 0.127556 0.130461 0.132075 0.133869 0.134951 0.145394 0.148416 0.149827 0.153045 0.155356 0.156313 0.164953 0.166114 0.167692 0.170969 0.177448 0.178923 0.181363 0.186192 0.188521 0.191361 0.193733 0.197097 0.202192 0.204120 0.205482 0.211334 0.214173 0.222147 0.226543 0.231782 0.236092 0.241196 0.252036 0.252889 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1.343400 1.360023 1.371602 1.463968 1.475676 1.485920 1.503328 1.692116 1.706409 1.750490 1.836541 22.319641 22.390173 22.453907 22.515785 22.543443 22.547408 22.562208 22.586983 22.590501 22.601758 22.627519 22.642121 22.646470 22.651999 22.691843 22.716283 22.722213 22.811044 31.525320 41.506825 41.521897 41.531789 41.573718 29.115470 29.115831 29.116987 29.118344 22.049566 15.956692 15.956941 15.955239 15.958136 15.958484 15.958549 15.957544 15.957708 15.957437 15.956226 15.954282 15.953082 15.958929 15.954437 15.954680 15.956010 15.956889 15.956998 2.474006 2.544713 2.813984 2.387869 1.836173 1.518004 1.470843 1.614492 1.502229 1.619699 1.494601 1.712344 1.692114 1.538257 1.355521 1.537757 1.701723 1.490613 1.607532 1.541435 1.342160 1.412886 1.553075 1.276348 1.284705 1.240854 1.251091 1.505244 1.239164 1.323973 1.392678 1.712295 1.597801 1.415749 1.083317 1.271099 1.121723 0.953735 1.452055 1.497938 1.198646 1.296227 1.421849 1.466002 1.389418 1.180282 1.309596 1.304229 1.263480 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5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13243 0.85935 0.95024 0.90153 1.28921 0.94426 1.16668 0.46489 0.15332 0.38487 1.13241 0.85926 0.95197 0.89865 1.04948 1.13979 1.22492 0.24069 0.29378 0.44071 1.13232 0.85934 0.94267 0.91398 1.24660 1.06788 1.11743 0.42852 0.23966 0.31394 1.13254 0.85914 0.97667 0.85710 1.24429 1.10634 1.02263 0.38443 0.31174 0.34639 1.15938 0.83094 0.82757 0.74751 0.97729 0.90656 1.13040 0.16191 0.04626 0.31685 1.17433 0.81420 0.73429 0.61192 0.88124 0.84123 0.91431 0.06878 0.11544 0.18769 1.17434 0.81421 0.73499 0.60825 0.89549 0.84099 0.89686 0.09519 0.11534 0.17651 1.17433 0.81420 0.73654 0.62341 0.81005 0.94815 0.88056 0.06420 0.17947 0.10612 1.17441 0.81415 0.74462 0.61285 0.89666 0.79914 0.89083 0.11126 0.10714 0.16514 1.17441 0.81415 0.74472 0.61018 0.86934 0.79314 0.92347 0.09579 0.10581 0.18064 1.17447 0.81405 0.75295 0.61913 0.67567 0.97561 0.91931 0.07172 0.17657 0.13397 1.17431 0.81412 0.72238 0.59104 0.86215 0.88974 0.87078 0.04097 0.07687 0.11603 1.17437 0.81388 0.75145 0.43637 0.79908 0.87315 0.91780 0.16463 -0.11629 -0.12903 1.17445 0.81378 0.77094 0.35679 0.83847 0.89662 0.79663 0.16911 -0.07075 0.02346 1.17426 0.81430 0.72381 0.70615 0.89580 0.88843 0.91898 0.19099 0.17851 0.23599 1.17428 0.81430 0.72550 0.69661 0.87407 0.91853 0.90411 0.16074 0.23567 0.20550 1.17438 0.81399 0.75076 0.55676 0.78950 0.91159 0.91422 0.24146 0.21041 0.00147 1.17428 0.81397 0.74083 0.56797 0.83413 0.91112 0.90334 0.27336 0.23177 0.08332 1.17442 0.81400 0.75597 0.40808 0.78133 0.89189 0.89695 0.13707 -0.14793 -0.17271 1.17436 0.81405 0.74692 0.55957 0.80091 0.89294 0.92681 0.23328 0.11624 0.20003 1.17435 0.81409 0.74355 0.66685 0.84253 0.78201 0.98906 0.09034 0.09699 0.22417 1.17465 0.81395 0.80958 0.24827 0.89735 0.79039 0.74522 0.04352 0.08190 0.14625 1.17420 0.81430 0.72319 0.73252 0.92224 0.92269 0.88540 0.23076 0.23502 0.17560 0.51454 0.27093 0.50926 0.29094 0.50979 0.29414 0.51396 0.27236 0.51150 0.26712 0.51392 0.26085 0.51555 0.26791 0.51201 0.29540 0.51192 0.29572 0.51563 0.26923 0.51422 0.24220 0.51130 0.25090 0.51353 0.25759 0.51078 0.26510 0.51105 0.27175 0.51180 0.28782 0.50942 0.22918 0.51176 0.28254 0.51061 0.28573 0.51753 0.24454 0.51516 0.23269 0.51663 0.25459 0.50829 0.25761 0.50798 0.23439 0.51089 0.26548 0.50735 0.25735 0.50933 0.26600 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 O 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 -0.246771 -0.231664 -0.262342 -0.241260 -0.104678 -0.343441 -0.352170 -0.337024 -0.316205 -0.311644 -0.313448 -0.158377 0.314594 0.230495 -0.727231 -0.709309 -0.364540 -0.534079 0.460920 -0.465101 -0.423956 0.248922 -0.815932 0.214537 0.199794 0.196063 0.213675 0.221371 0.225233 0.216537 0.192589 0.192362 0.215136 0.243579 0.237803 0.228880 0.224128 0.217207 0.200383 0.261402 0.205703 0.203661 0.237928 0.252151 0.228782 0.234099 0.257630 0.223633 0.235302 0.224675 0.00000 -2.12195666e-01 -2.60222329e-01 -2.13585504e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.5393 -0.6614 -0.5429 1.0115 -150.2516 -135.5102 -137.2345 -1.2484 -9.0422 -2.3060 -9.2528 5.4886 3.7643 -1.2484 -9.0422 -2.3060 -74.2387 -82.4083 -43.4329 -2.8627 -11.1444 -75.2438 -45.1589 -7.9246 -9.1867 4.0986 -9598.4715 -2277.1788 -2411.7610 -355.7897 -1129.8772 -529.1607 -92.9041 -849.2079 -91.5252 -1629.5064 -2038.6707 -703.4296 -19.2183 -185.4953 -153.7304 0 -1056.359674 9.075E-9 3.638E-5 -6.8792585,4.0806167,2.7986417,-0.9281371,-6.722678,-1.7144335 C01 [X(C18H27N1O4)] -0.2121957 -0.2602223 -0.2135855 @ 0.000007365 -0.000017724 -0.000002920 -0.000037990 0.000112966 0.000048501 -0.000054118 -0.000050046 -0.000083087 -0.000104053 -0.000090465 -0.000118590 0.000063188 -0.000013622 -0.000072221 0.000048390 0.000050220 0.000047161 0.000012477 -0.000037952 0.000068178 -0.000089296 -0.000001132 -0.000010513 -0.000033693 -0.000006348 -0.000002221 -0.000016032 0.000025298 0.000005155 0.000028874 -0.000015280 -0.000013870 -0.000022347 0.000002723 -0.000001528 0.000050721 0.000058651 -0.000006941 -0.000036548 -0.000073968 0.000092932 -0.000008781 0.000010469 -0.000005174 -0.000001431 -0.000004642 -0.000001186 0.000002389 -0.000018247 0.000001435 -0.000032440 0.000003551 0.000018345 -0.000001645 -0.000023016 -0.000002622 -0.000003538 0.000001697 0.000004875 0.000149208 0.000160539 0.000002810 0.000105110 -0.000085906 0.000070615 -0.000004131 0.000001930 -0.000000886 -0.000000624 0.000001176 0.000003682 -0.000014416 -0.000001769 -0.000005238 -0.000004927 0.000008896 -0.000012531 0.000000528 -0.000003598 -0.000009123 -0.000014306 0.000007178 0.000007355 0.000012927 -0.000000276 0.000011097 -0.000001137 0.000005087 -0.000002783 -0.000000059 -0.000001995 0.000008039 0.000005863 0.000004225 0.000003557 -0.000002971 -0.000004695 -0.000002515 -0.000003713 0.000023782 -0.000004246 0.000011560 -0.000002296 0.000007016 0.000004585 -0.000013060 -0.000002484 0.000003211 0.000002037 0.000001161 0.000004260 -0.000003299 -0.000000695 -0.000002391 -0.000005157 -0.000001330 0.000004317 0.000010773 0.000006351 0.000006861 -0.000002059 -0.000000295 0.000004443 0.000003321 0.000001162 0.000000266 -0.000001730 -0.000007035 0.000001885 -0.000023277 0.000008812 0.000004507 -0.000001767 -0.000002120 -0.000022996 -0.000006345 -0.000036129 -0.000017005 0.000011692 -0.000004966 -0.000008730 0.000002440 0.000000482 0.000001928 0.000004072 -0.000005115 0.000004457 -0.000003049 -0.000000355 294.1968999999998 AuxInfo=1/0/N:15,16,23,20,17,6,7,8,9,10,11,18,21,12,19,13,14,22,5,4,1,2,3/E:(1,2)(6,7)(9,10)/CRV:4.3,5.3,12.3,15.3,16.3,17.3,18.3,20.1/rA:50OOOO1NCCCCCCCC3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s2s8;;s12;s3s13;s12;s12;s13;s14;s18;s17s19;s3;s2s4s21;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s18;s20;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000208477 EM64L-G09RevD.01 11-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H27NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.1968999999998 0 1 AuxInfo=1/0/N:15,16,23,20,17,6,7,8,9,10,11,18,21,12,19,13,14,22,5,4,1,2,3/E:(1,2)(6,7)(9,10)/CRV:4.3,5.3,12.3,15.3,16.3,17.3,18.3,20.1/rA:50OOOO1NCCCCCCCC3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s2s8;;s12;s3s13;s12;s12;s13;s14;s18;s17s19;s3;s2s4s21;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s18;s20;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22715.inp" -scrdir="/scratch/" chk=000208477-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000208477 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 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 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 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 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| 0.000257 0.000069 0.077999 0.024481 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.680759e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1985.9016018654 284 660 284 87 87 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 0 294.1968999999998 AuxInfo=1/0/N:15,16,23,20,17,6,7,8,9,10,11,18,21,12,19,13,14,22,5,4,1,2,3/E:(1,2)(6,7)(9,10)/CRV:4.3,5.3,12.3,15.3,16.3,17.3,18.3,20.1/rA:50OOOO1NCCCCCCCC3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s2s8;;s12;s3s13;s12;s12;s13;s14;s18;s17s19;s3;s2s4s21;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s18;s20;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.642856 0.000000 8.973669 2.766952 0.000000 6.854426 2.337032 3.638369 0.000000 2.902308 3.779998 6.153367 4.452365 0.000000 2.482650 4.486407 6.849479 4.387428 1.487235 0.000000 2.484596 4.909098 6.995536 5.750171 1.485656 2.440646 0.000000 4.318266 2.480806 4.684194 3.434601 1.478689 2.476634 2.484711 0.000000 1.472732 5.851700 8.327130 5.806389 2.475471 1.537340 2.872914 3.816043 0.000000 1.472592 6.175320 8.444965 6.879316 2.471121 2.868211 1.538080 3.819083 2.407390 0.000000 5.276111 1.495618 4.215369 2.786530 2.466825 3.204943 3.747157 1.540443 4.451536 4.848559 0.000000 10.006292 4.618031 2.783722 6.176990 7.275755 8.344357 7.655945 5.898935 9.708524 9.130795 5.788178 0.000000 9.226840 4.236797 2.395155 5.413274 6.599288 7.523436 6.957405 5.195756 8.949414 8.485156 5.349041 1.530872 0.000000 8.651725 3.314286 1.418659 4.083522 5.975073 6.697474 6.580272 4.514214 8.191964 8.097181 4.526682 2.560535 1.426304 0.000000 11.153321 6.133273 4.258722 7.691628 8.533628 9.664415 8.731723 7.219143 10.988082 10.188049 7.232986 1.544969 2.575507 3.872061 0.000000 9.190671 4.051349 3.203174 6.050348 6.457710 7.673796 6.815024 5.201412 8.918667 8.200133 5.000416 1.557068 2.527608 3.241408 2.551231 0.000000 9.274014 5.222811 3.679574 6.237472 6.904561 7.808342 7.003948 5.621112 9.187106 8.523514 6.119767 2.591957 1.412089 2.415189 2.986732 3.499093 0.000000 8.133932 3.677706 2.491550 3.760275 5.694257 6.174936 6.269816 4.328858 7.690016 7.765373 4.632114 3.872722 2.481898 1.411813 5.037879 4.499042 2.807222 0.000000 8.208077 4.811617 3.778473 4.915286 6.070378 6.547963 6.341440 4.861151 7.989653 7.824193 5.532149 4.415249 2.885665 2.457414 5.265022 5.118576 2.457239 1.420011 0.000000 8.794387 5.470407 4.221261 6.042117 6.666933 7.369894 6.713448 5.478381 8.746618 8.209345 6.206475 3.895658 2.474389 2.804430 4.391722 4.690974 1.415672 2.432107 1.412986 0.000000 8.646412 2.418805 1.453349 2.462701 5.899195 6.324570 6.974241 4.515579 7.800821 8.328022 3.810466 4.228216 3.729232 2.461725 5.710742 4.453309 4.874692 2.881909 4.301155 5.111761 0.000000 7.209371 1.384788 2.518820 1.253370 4.511001 4.845288 5.711028 3.235950 6.297107 6.974847 2.451751 5.000569 4.389059 3.136227 6.533314 4.837770 5.365999 3.202863 4.488369 5.416510 1.536607 0.000000 8.062542 5.710623 5.040375 5.301127 6.340558 6.519902 6.545736 5.355666 7.886366 7.908636 6.199502 5.934724 4.405196 3.848420 6.747554 6.586691 3.859023 2.549008 1.519677 2.559091 5.246220 5.222055 0.000000 3.430827 4.107734 6.547503 3.680851 2.131642 1.105490 3.401686 2.683382 2.171791 3.861219 2.887174 8.341354 7.565514 6.592159 9.749811 7.708211 8.015554 6.109293 6.689491 7.630416 5.821652 4.298685 6.707302 0.000000 2.767414 4.847443 6.890598 4.451878 2.157912 1.118769 2.739520 2.807802 2.177827 3.302625 3.793318 8.398182 7.404172 6.556323 9.676333 7.906002 7.535357 5.822124 6.020849 6.909672 6.386235 4.996797 5.772327 1.795302 0.000000 2.770206 5.269015 7.051120 5.870730 2.165152 2.750250 1.118600 2.824681 3.311797 2.176626 4.292368 7.682783 6.803179 6.437868 8.698120 7.034338 6.657232 5.936148 5.791013 6.171710 7.070803 5.889786 5.810471 3.764770 2.574311 0.000000 3.432021 4.868673 6.808021 6.122900 2.122297 3.397060 1.106198 2.691230 3.861224 2.171907 3.848532 7.102119 6.559401 6.384712 8.079163 6.145628 6.604783 6.277975 6.340990 6.500998 6.989055 5.856226 6.759179 4.233681 3.753570 1.800618 0.000000 4.646686 2.683937 4.443113 2.976846 2.167908 2.629990 3.031235 1.115760 4.123754 4.386004 2.183779 5.890671 4.940256 4.098937 7.216198 5.479985 5.259152 3.600273 4.066624 4.885468 4.184696 2.967508 4.379998 2.774065 2.528302 2.974109 3.411408 0.000000 4.801794 2.729184 4.530708 4.175519 2.116966 3.386304 2.535941 1.104768 4.580107 3.999175 2.164434 5.219688 4.601114 4.207321 6.427805 4.435269 4.941385 4.213554 4.608157 4.949526 4.708925 3.688017 5.302420 3.747848 3.643593 2.832118 2.298447 1.786232 0.000000 2.061954 6.565789 8.978439 6.154709 3.440105 2.191338 3.853527 4.652859 1.102455 3.334013 5.230864 10.534481 9.693492 8.843231 11.842020 9.831302 9.909879 8.218298 8.498465 9.360941 8.330070 6.824168 8.227084 2.553633 2.484043 4.095747 4.892801 4.770787 5.498630 0.000000 2.123498 5.888386 8.525384 6.043628 2.752282 2.177852 3.289466 4.089452 1.111453 2.684594 4.414287 9.889578 9.283230 8.544488 11.190000 8.968331 9.645065 8.201227 8.630514 9.347473 7.981212 6.461472 8.675225 2.486456 3.098319 4.002515 4.082425 4.619740 4.826227 1.810437 0.000000 2.123056 6.212309 8.637235 7.102492 2.741419 3.277971 2.176286 4.085592 2.680601 1.111563 4.818517 9.299803 8.817091 8.444727 10.375851 8.226049 8.990706 8.268107 8.467804 8.826624 8.505205 7.135385 8.691459 4.078052 3.988990 3.095857 2.479604 4.855893 4.255143 3.668397 2.476084 0.000000 2.062387 7.056635 9.168313 7.821988 3.437238 3.851922 2.192691 4.660424 3.334503 1.102509 5.804559 9.615302 8.956446 8.697396 10.553333 8.700115 8.844220 8.343695 8.237195 8.494940 9.164134 7.873149 8.269932 4.894037 4.090734 2.482360 2.557932 5.159245 4.664056 4.113094 3.669946 1.810900 0.000000 5.480304 2.068432 4.699600 3.758161 2.785523 3.751495 3.903584 2.191303 4.741954 4.858121 1.099455 5.919456 5.738146 5.113574 7.300794 4.881341 6.561998 5.440775 6.325099 6.827963 4.461289 3.275749 7.109515 3.523308 4.516708 4.656775 3.786955 3.100850 2.469834 5.626895 4.479249 4.598400 5.794625 0.000000 5.210304 2.126988 4.791720 2.432483 2.727357 2.945875 4.182315 2.201957 4.130615 5.072403 1.103466 6.692928 6.194598 5.207270 8.179042 5.994412 6.981083 5.153828 6.106454 6.950774 4.062518 2.569176 6.593691 2.275881 3.593918 4.718833 4.516933 2.585275 3.097121 4.744876 4.049847 5.025423 6.110704 1.811017 0.000000 10.550358 4.627791 2.427608 6.021292 7.732150 8.710424 8.287923 6.308415 10.111235 9.753479 5.957923 1.107352 2.138721 2.689231 2.163431 2.156879 3.384653 4.073379 4.860500 4.567862 3.804969 4.832079 6.348275 8.568886 8.798854 8.364546 7.805383 6.271087 5.776840 10.894717 10.246911 9.877135 10.326081 6.107937 6.754069 0.000000 11.814819 6.740700 4.548349 8.040969 9.217891 10.258139 9.431349 7.862159 11.634536 10.922160 7.915227 2.207612 2.817691 4.053499 1.105472 3.526507 3.014105 5.086715 5.204311 4.301065 5.968744 6.942421 6.620572 10.322442 10.173339 9.298308 8.849594 7.719270 7.130626 12.433711 11.906659 11.184839 11.280199 8.097189 8.805685 2.555423 0.000000 11.823921 6.612636 4.808679 8.295213 9.157876 10.337997 9.394249 7.865441 11.626715 10.806808 7.725214 2.183639 3.517965 4.694233 1.105444 2.804217 4.077782 5.959553 6.307889 5.486464 6.224606 7.087055 7.805431 10.380911 10.442766 9.462459 8.683842 7.969530 7.072686 12.514137 11.738548 10.896517 11.191801 7.666050 8.669560 2.463686 1.789600 0.000000 10.870355 6.463270 4.917412 8.114931 8.399743 9.595846 8.410107 7.184362 10.850191 9.831196 7.392312 2.208150 2.916563 4.319467 1.106607 2.796387 2.903111 5.337043 5.331484 4.266269 6.357487 6.989290 6.757995 9.805169 9.585691 8.335615 7.687165 7.223501 6.285135 11.736453 11.080877 10.049170 10.090660 7.423093 8.400421 3.098904 1.791482 1.779846 0.000000 8.472306 2.995855 2.641349 5.083635 5.652668 6.812197 6.196700 4.367135 8.073587 7.566771 3.978919 2.204872 2.751166 2.953200 3.514718 1.103560 3.875140 4.142461 4.975985 4.848680 3.665521 3.869518 6.368490 6.756165 7.110909 6.497229 5.628980 4.694952 3.742773 8.963926 8.083544 7.555514 8.176463 3.874015 4.940356 2.500214 4.380760 3.802149 3.825727 0.000000 9.955581 4.743580 3.935347 6.815846 7.229770 8.482564 7.602156 6.040917 9.664631 8.910783 5.672265 2.202342 3.492141 4.208134 2.782843 1.106374 4.464840 5.527140 6.193416 5.728394 5.127144 5.577547 7.673794 8.476332 8.807168 7.920571 6.869563 6.423946 5.291386 10.606047 9.611971 8.824283 9.413291 5.385631 6.638480 2.495986 3.814580 2.580474 3.102670 1.793153 0.000000 8.742932 4.435494 3.967658 6.480533 6.171466 7.477307 6.294830 5.039653 8.642593 7.655501 5.123441 2.202248 2.815069 3.684908 2.819134 1.106542 3.375536 4.742505 5.102497 4.505811 5.178640 5.341902 6.509768 7.668990 7.682726 6.476160 5.523650 5.374521 4.111465 9.596726 8.730759 7.718614 8.041285 4.967108 6.190535 3.086026 3.828178 3.195801 2.611710 1.794589 1.791702 0.000000 9.899510 6.084813 4.557372 7.273779 7.611214 8.611878 7.558789 6.397813 9.926762 9.041216 6.932834 2.804360 2.165929 3.413419 2.621339 3.678234 1.095041 3.902132 3.439476 2.168615 5.845079 6.355077 4.726294 8.891620 8.363727 7.217918 7.040210 6.138306 5.598027 10.697098 10.363456 9.487601 9.264283 7.260587 7.858710 3.721936 2.623929 3.697590 2.226096 4.311718 4.498871 3.383543 0.000000 7.921458 3.537644 2.770240 2.966599 5.551474 5.792087 6.312138 4.249641 7.322521 7.734887 4.424698 4.749831 3.476840 2.190037 6.010719 5.265236 3.902964 1.095788 2.167412 3.419504 2.569566 2.713140 2.728458 5.581726 5.410339 6.000252 6.489702 3.397159 4.415069 7.739863 7.846912 8.238196 8.402277 5.360707 4.719454 4.789128 6.060648 6.872655 6.374271 4.728848 6.250860 5.583608 4.997815 0.000000 9.094546 6.452423 5.316984 6.973396 7.225951 7.899672 7.077990 6.173139 9.196958 8.512391 7.063299 4.769097 3.458110 3.900597 5.012694 5.540101 2.178683 3.429382 2.174749 1.096241 6.187487 6.426000 2.769940 8.270181 7.349129 6.412864 6.866660 5.565744 5.608378 9.785324 9.868522 9.210140 8.668886 7.676152 7.807040 5.513324 4.844881 6.114634 4.709217 5.788725 6.548667 5.207641 2.489532 4.327826 0.000000 9.054516 3.317791 2.135800 2.598810 6.452806 6.688779 7.515699 5.108342 8.189996 8.868459 4.571082 4.839832 4.119917 2.761172 6.227794 5.314617 5.097225 2.767133 4.128485 5.112478 1.106112 2.148995 4.862906 6.161195 6.593486 7.481066 7.637382 4.559920 5.385269 8.604564 8.475765 9.145127 9.689572 5.354670 4.680362 4.396701 6.306665 6.823371 6.893874 4.629000 6.038273 6.004131 6.121636 2.193975 6.140490 0.000000 9.308547 2.851599 2.035144 3.006228 6.533813 6.966105 7.688362 5.211355 8.377386 8.977434 4.233744 4.596944 4.429521 3.334559 6.047366 4.726672 5.697360 3.947105 5.363049 6.088884 1.104015 2.157373 6.336689 6.360479 7.153887 7.902280 7.665238 5.036385 5.422045 8.909864 8.432189 9.038698 9.860762 4.705929 4.395425 3.966236 6.338719 6.383936 6.798125 3.918255 5.188221 5.589885 6.592300 3.652609 7.177776 1.795341 0.000000 8.131760 6.493627 5.913915 6.251354 6.672105 6.890378 6.634528 5.827569 8.150527 7.939911 6.855167 6.431806 4.922680 4.626048 7.071821 7.050615 4.092659 3.454263 2.178822 2.685902 6.241742 6.154843 1.103682 7.233129 6.080563 5.779724 6.815389 4.911879 5.664034 8.497390 8.997146 8.797121 8.156350 7.709548 7.310204 6.981693 6.936036 8.161176 6.921533 6.939207 8.142860 6.816426 4.771626 3.776340 2.453180 5.928323 7.336224 0.000000 8.983835 6.349530 5.377376 5.666152 7.273052 7.342889 7.573235 6.257496 8.723225 8.916660 6.960270 6.414980 4.905126 4.279503 7.180143 7.242339 4.419877 2.986361 2.179934 3.180732 5.491375 5.662515 1.107309 7.424373 6.570906 6.847970 7.823822 5.242993 6.277427 8.982047 9.517771 9.695888 9.307267 7.909844 7.265254 6.692822 6.903654 8.226221 7.299998 7.038894 8.296476 7.279985 5.275829 2.996970 3.358344 4.905105 6.534750 1.782278 0.000000 7.211834 5.330487 5.162397 4.664530 5.613000 5.610482 5.911342 4.749307 6.959429 7.202056 5.627740 6.414999 4.923070 4.144974 7.395083 6.870273 4.576870 2.773952 2.183698 3.384119 5.108229 4.799287 1.105429 5.772806 4.806657 5.180383 6.280301 3.691169 4.893435 7.227507 7.781159 8.000650 7.629067 6.604235 5.890898 6.789657 7.383636 8.414578 7.420235 6.487010 7.961941 6.799930 5.503907 2.598872 3.686275 4.735999 6.200615 1.787179 1.779637 0.000000 C18H27NO4 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 0 294.1968999999998 AuxInfo=1/0/N:15,16,23,20,17,6,7,8,9,10,11,18,21,12,19,13,14,22,5,4,1,2,3/E:(1,2)(6,7)(9,10)/CRV:4.3,5.3,12.3,15.3,16.3,17.3,18.3,20.1/rA:50OOOO1NCCCCCCCC3C3CCC3C3C3C3CC3CHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s1s6;s1s7;s2s8;;s12;s3s13;s12;s12;s13;s14;s18;s17s19;s3;s2s4s21;s19;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s15;s15;s15;s16;s16;s16;s17;s18;s20;s21;s21;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3519905 0.1228764 0.1191125 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= 18528 NPrTT= 93229 LenC2= 15760 LenP2D= 48084. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 5.26D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 272 274 274 274 274 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1055.92876255090 -1055.92490466653 0.003857884376 -1056.16727607324 -0.242371406716 -1055.41104620325 0.756229869996 -1056.29261389030 -0.881567687052 -1056.35539948999 -0.062785599693 -1056.35950003648 -0.004100546487 -1056.35961252740 -0.000112490925 -1056.35963761165 -0.000025084248 -1056.35958763678 0.000049974867 -1056.35958983997 -0.000002203189 -1056.35958857964 0.000001260331 -1056.35959087280 -0.000002293158 -1056.35959102843 -0.000000155628 -1056.35959103054 -0.000000002113 -1056.35959103070 -0.000000000165 -1056.35959103076 -0.000000000052 -1056.35959103 17 1.051166409166e+03 -6.435460083380e+03 2.342032481317e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 264502 IEndB= 264502 NGot= 402653184 MDV= 402486263 LenX= 402486263 LenY= 402405166 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652396 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 153 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 3.08D+02 8.36D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 7.98D+01 1.96D+00. 150 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 1.92D-01 3.66D-02. 150 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 6.59D-05 7.67D-04. 79 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 4.25D-09 7.61D-06. 5 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 3.45D-13 4.98D-08. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 5.95D-16 2.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 687 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 214.941 2.630 211.237 24.218 -1.081 207.655 309.004 6.098 385.432 66.499 -0.052 377.708 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8124.900S 2017-12-11T22:00:29.000+01:00 -18.81855 -18.79788 -18.77506 -18.75950 -14.00230 -10.04217 -9.97702 -9.96032 -9.95986 -9.94081 -9.94056 -9.93196 -9.92696 -9.92540 -9.91401 -9.90543 -9.90123 -9.89974 -9.89860 -9.89448 -9.89153 -9.87793 -9.87152 -1.02250 -0.97375 -0.94432 -0.93304 -0.84708 -0.77855 -0.72789 -0.71521 -0.70134 -0.69071 -0.67538 -0.65872 -0.63000 -0.61379 -0.60505 -0.58979 -0.57284 -0.54986 -0.53954 -0.51154 -0.50731 -0.50458 -0.47808 -0.45826 -0.45378 -0.44654 -0.42961 -0.42515 -0.42223 -0.41966 -0.41432 -0.41052 -0.40030 -0.39132 -0.38673 -0.37783 -0.37522 -0.37169 -0.36950 -0.36204 -0.35683 -0.35323 -0.34696 -0.34235 -0.33506 -0.33126 -0.32605 -0.32265 -0.31826 -0.31333 -0.30650 -0.30325 -0.29685 -0.28937 -0.28154 -0.27422 -0.27024 -0.26810 -0.25711 -0.24052 -0.21321 -0.20473 -0.18994 -0.17644 -0.06528 -0.03100 -0.02295 0.02560 0.05207 0.05637 0.07416 0.08692 0.08996 0.09403 0.09531 0.09736 0.10250 0.10614 0.11008 0.12022 0.12239 0.12756 0.13047 0.13208 0.13387 0.13495 0.14540 0.14842 0.14983 0.15306 0.15537 0.15635 0.16495 0.16612 0.16770 0.17098 0.17745 0.17893 0.18137 0.18619 0.18852 0.19136 0.19374 0.19710 0.20219 0.20413 0.20547 0.21134 0.21419 0.22215 0.22656 0.23177 0.23610 0.24119 0.25205 0.25288 0.25846 0.27164 0.27978 0.28435 0.29511 0.29742 0.30096 0.30377 0.30773 0.31051 0.32168 0.32328 0.32498 0.33001 0.33403 0.33524 0.34643 0.35231 0.35745 0.35901 0.36463 0.37253 0.37631 0.38204 0.38472 0.38935 0.39681 0.39923 0.40611 0.41228 0.41646 0.42282 0.43011 0.44136 0.44539 0.45213 0.45340 0.46132 0.46478 0.47348 0.48719 0.49182 0.49376 0.49767 0.52089 0.52480 0.53793 0.54348 0.55663 0.58175 0.60992 0.63003 0.64203 0.64887 0.66267 0.68566 0.68818 0.70113 0.73100 0.75134 0.75543 0.75867 0.77224 0.78944 0.79942 0.83020 0.84867 0.85808 0.86622 0.88674 0.89910 0.90076 0.91017 0.91852 0.92523 0.92645 0.94841 0.95647 0.96208 0.97766 0.98355 0.99192 1.00240 1.01269 1.02475 1.04437 1.05336 1.06598 1.07162 1.07658 1.08594 1.09470 1.10584 1.10904 1.11391 1.12202 1.13480 1.13888 1.14105 1.14237 1.16164 1.16924 1.17933 1.19446 1.20443 1.21805 1.23369 1.24108 1.24708 1.27976 1.29350 1.34341 1.36004 1.37159 1.46398 1.47567 1.48592 1.50337 1.69213 1.70639 1.75052 1.83654 22.31965 22.39018 22.45390 22.51578 22.54345 22.54741 22.56221 22.58698 22.59050 22.60177 22.62751 22.64212 22.64647 22.65200 22.69185 22.71629 22.72223 22.81106 31.52534 41.50683 41.52189 41.53180 41.57371 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 O 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 -0.246770 -0.231744 -0.262325 -0.241317 -0.104671 -0.343222 -0.352417 -0.337239 -0.316351 -0.311504 -0.313038 -0.158357 0.314761 0.230207 -0.727135 -0.709333 -0.364626 -0.533719 0.460846 -0.465062 -0.424063 0.249025 -0.815880 0.214507 0.199792 0.196077 0.213730 0.221358 0.225283 0.216555 0.192625 0.192338 0.215118 0.243467 0.237729 0.228874 0.224112 0.217162 0.200332 0.261378 0.205703 0.203666 0.237949 0.252074 0.228750 0.234107 0.257664 0.223622 0.235302 0.224661 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N C C C C C C C C C C C C C C C C C C -0.246770 -0.231744 -0.262325 -0.241317 -0.104671 0.071077 0.057390 0.109402 0.092829 0.095952 0.168157 0.070517 0.314761 0.230207 -0.085529 -0.038586 -0.126677 -0.281644 0.460846 -0.236312 0.067708 0.249025 -0.132295 0.00000 -2.83929068e-01 -1.16364732e-02 -2.78193882e-01 2.14941126e+02 2.62983084e+00 2.11237416e+02 2.42180983e+01 -1.08053054e+00 2.07654853e+02 -6.3336 -5.9185 0.0006 0.0007 0.0008 6.0045 7.4507 12.8286 17.1231 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 6.8272 12.7361 16.6906 22.4706 31.4839 40.4330 54.2958 61.3668 78.8026 89.6641 102.6726 148.1905 160.7793 207.1447 215.5512 220.5999 232.6756 240.2730 255.9085 259.3305 261.2276 299.9332 323.5773 329.1462 347.9785 368.8679 375.7287 402.4520 404.1430 441.3848 453.1449 470.0855 476.2391 499.8331 528.4692 561.0368 579.1040 599.3940 608.8394 677.6139 696.6825 717.9591 745.9865 759.0943 768.7472 802.9543 819.7775 822.0644 840.9038 862.7749 880.4002 897.9753 907.3320 923.0978 938.4943 950.3271 959.8675 996.0973 998.7492 1011.7322 1023.1655 1027.2298 1046.0813 1051.2413 1059.3947 1061.8414 1067.5879 1091.0188 1091.7392 1107.5603 1119.8503 1137.6131 1157.5272 1165.3188 1166.8478 1190.2702 1190.5802 1219.2290 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