Gaussian 09 GINC-KIMIK2035 CBGUSER 000249256 EM64L-G09RevD.01 3-Feb-2018 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 338.25099999999975 0 1 AuxInfo=1/0/N:27,26,24,21,22,18,15,13,14,12,11,19,20,16,17,23,8,10,7,6,25,9,5,4,3,2,1/E:(4,5)(8,9)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:46OO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s6;s5;s2s4s7;s4;s6;s7;s8;s8;s11;s10;s10;s12s15;s16;s17;s13;s14;s19s20;s21s22;s3s23;s25;s26;s11;s12;s1;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8262.inp" -scrdir="/scratch/" chk=000249256.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 000249256 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 25 26 26 26 27 27 27 5 30 9 25 5 9 10 6 8 7 11 9 12 13 14 16 17 15 28 18 29 21 31 22 32 18 33 19 34 20 35 36 23 37 23 38 24 39 24 40 25 41 26 27 42 43 44 45 46 1.4214 0.9854 1.2059 1.2146 1.5166 1.4391 1.4313 1.5305 1.514 1.4135 1.3818 1.4938 1.3846 1.4021 1.4015 1.4095 1.4102 1.4104 1.0897 1.409 1.0909 1.3972 1.0901 1.3974 1.093 1.3944 1.0912 1.3929 1.0941 1.3906 1.0927 1.0905 1.402 1.0911 1.4073 1.0961 1.399 1.0892 1.3985 1.0891 1.4927 1.0894 1.5171 1.5234 1.1097 1.1098 1.0984 1.0943 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 9 1 1 1 4 4 6 5 5 7 6 6 9 5 5 13 2 2 4 4 4 16 6 6 15 7 7 18 8 8 21 8 8 22 11 11 18 10 10 19 10 10 20 12 12 15 16 16 23 17 17 23 13 13 24 14 14 24 19 19 20 21 21 22 3 3 23 25 25 25 27 27 42 26 26 26 44 44 45 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 30 9 10 10 4 6 8 6 8 8 7 11 11 9 12 12 13 14 14 4 7 7 16 17 17 15 28 28 18 29 29 21 31 31 22 32 32 18 33 33 19 34 34 20 35 35 15 36 36 23 37 37 23 38 38 24 39 39 24 40 40 20 25 25 22 41 41 23 26 26 27 42 43 42 43 43 44 45 46 45 46 46 111.738 111.9013 122.4879 125.5591 108.9998 110.7815 107.1929 102.1895 114.0359 113.588 110.0326 128.9082 121.0588 110.0161 121.297 128.6869 119.8222 119.97 120.1929 125.1258 129.0339 105.8398 120.3197 119.8747 119.8049 117.8645 121.2485 120.887 117.82 121.0128 121.1671 119.7171 120.3303 119.9517 119.788 119.7914 120.419 121.1024 119.0823 119.8153 119.7696 120.6605 119.5674 119.5681 120.7281 119.7032 120.8573 119.2287 119.914 120.9165 118.5146 120.5686 121.0829 120.1012 118.8158 120.167 119.8143 120.0183 120.1121 119.8294 120.058 118.8552 123.4581 117.6867 120.0228 119.9705 120.0064 120.6553 122.0098 117.3346 111.9199 109.497 109.3049 109.9497 109.9223 106.075 111.2678 111.5751 111.1914 108.1775 106.1911 108.2186 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 30 30 30 9 9 9 10 10 10 5 5 10 10 5 5 9 9 1 1 4 4 8 8 1 1 4 4 6 6 5 5 11 11 5 5 7 7 6 6 12 12 6 6 9 9 5 5 14 14 5 5 13 13 4 4 17 17 4 4 16 16 6 6 28 28 7 7 29 29 8 8 31 31 8 8 32 32 11 11 33 33 10 10 34 34 10 10 35 35 16 16 37 37 17 17 38 38 13 13 39 39 14 14 40 40 19 19 20 20 3 3 3 23 23 23 25 25 25 42 42 42 43 43 43 1 1 1 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 26 26 26 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 21 21 21 21 22 22 22 22 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 4 6 8 1 6 8 1 6 8 2 7 2 7 16 17 16 17 7 11 7 11 7 11 13 14 13 14 13 14 9 12 9 12 15 28 15 28 2 4 2 4 18 29 18 29 21 31 21 31 22 32 22 32 19 34 19 34 20 35 20 35 18 33 18 33 15 36 15 36 24 39 24 39 24 40 24 40 12 36 12 36 23 37 23 37 23 38 23 38 20 25 20 25 19 25 19 25 22 41 22 41 21 41 21 41 3 26 3 26 27 42 43 27 42 43 44 45 46 44 45 46 44 45 46 -53.2748 58.4112 -177.1555 118.6501 1.3738 -121.6232 -63.8287 178.895 55.8981 178.7648 -1.4807 1.335 -178.9105 -164.2806 16.0353 12.892 -166.7921 -116.7159 63.0327 -0.7251 179.0236 122.5745 -57.6769 167.6353 -13.7655 46.8954 -134.5054 -69.6561 108.9431 -0.1243 179.8457 -179.8959 0.074 -179.7451 0.36 -0.0208 -179.9156 -179.2805 0.978 0.7524 -178.9891 -0.0693 179.9069 179.8945 -0.1293 178.6504 -1.7037 0.0544 179.7002 -178.654 1.7958 -0.06 -179.6103 -179.9445 -0.5169 -0.2602 179.1674 -179.7071 0.5816 0.6071 -179.1041 -0.0335 -179.9454 179.8618 -0.0501 0.0149 179.9636 -179.9613 -0.0126 -0.019 179.7357 -179.6662 0.0885 0.0302 -179.7129 179.5776 -0.1655 0.0369 -179.9114 179.9482 -0.0002 -0.1221 -179.905 -179.556 0.661 -0.5804 179.5362 179.1338 -0.7496 0.1547 -179.7305 179.9332 0.048 0.2009 -179.9073 -179.9142 -0.0224 -0.0107 179.8017 -179.7648 0.0475 0.0051 -179.8072 179.7475 -0.0648 174.464 -5.7541 -5.4224 174.3595 2.545 124.7282 -119.4698 -177.2337 -55.0505 60.7515 60.6693 -178.407 -57.4838 -61.2547 59.6689 -179.4079 -177.6702 -56.7465 64.1767 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 276 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 46 46 46 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= 20100 NPrTT= 103909 LenC2= 16772 LenP2D= 52103. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 4.77D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00242 0.00430 0.00471 0.00546 0.00759 0.00843 0.00915 0.01118 0.01236 0.01362 0.01528 0.01658 0.01723 0.01786 0.01978 0.02023 0.02042 0.02052 0.02065 0.02071 0.02072 0.02085 0.02095 0.02102 0.02103 0.02106 0.02109 0.02115 0.02116 0.02117 0.02126 0.02134 0.02140 0.02178 0.02195 0.03305 0.03675 0.04181 0.05367 0.05595 0.05652 0.06466 0.07466 0.09569 0.09800 0.13064 0.13300 0.15325 0.15857 0.15964 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16009 0.16035 0.16085 0.16578 0.21754 0.21911 0.21993 0.22000 0.22011 0.22024 0.22427 0.23041 0.23538 0.23702 0.24082 0.24553 0.24626 0.25013 0.25041 0.25105 0.25168 0.26205 0.28563 0.29933 0.30141 0.30588 0.30875 0.31706 0.32635 0.32648 0.32916 0.33810 0.33896 0.34129 0.34276 0.34405 0.34467 0.34671 0.34685 0.34710 0.34750 0.34761 0.34807 0.34862 0.34895 0.34910 0.35036 0.35512 0.39771 0.40095 0.41073 0.41358 0.41425 0.41646 0.41763 0.42998 0.44111 0.44293 0.44857 0.45479 0.45726 0.45781 0.45853 0.46043 0.46523 0.46994 0.47403 0.49969 0.51991 0.64961 0.76437 0.99758 RFO step: Lambda=-1.17665333D-07. 1 2 3 0.00154556 0.00000137 0.00000000 0.00000089 0.00000020 0.00000020 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 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 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 2.77109 1.87413 2.38309 2.39632 2.85724 2.70087 2.70236 2.89242 2.89966 2.65716 2.65391 2.81226 2.65950 2.67484 2.67452 2.69302 2.69509 2.67858 2.06843 2.67242 2.06835 2.66616 2.07062 2.67038 2.06676 2.68426 2.07019 2.65801 2.06063 2.64899 2.06066 2.06971 2.68324 2.06929 2.68550 2.06931 2.67296 2.07004 2.67105 2.07049 2.83513 2.07037 2.90000 2.90628 2.09676 2.09641 2.08489 2.08795 2.08508 1.89525 1.95092 2.13512 2.19713 1.95143 1.93231 1.86880 1.77997 1.97687 1.95561 1.92359 2.24622 2.11327 1.91375 2.12587 2.24357 2.09448 2.09751 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0.00003 -0.00003 -0.00007 -0.00002 -0.00008 -0.00002 0.00022 0.00065 0.00038 0.00081 0.00014 0.00015 0.00016 -0.00029 -0.00028 -0.00027 -0.00006 -0.00006 -0.00005 -0.00013 -0.00013 -0.00012 -0.00006 -0.00006 -0.00006 2.77077 1.87410 2.38318 2.39636 2.85735 2.70081 2.70234 2.89239 2.89969 2.65716 2.65390 2.81216 2.65950 2.67481 2.67444 2.69301 2.69511 2.67850 2.06841 2.67234 2.06834 2.66614 2.07060 2.67035 2.06676 2.68424 2.07019 2.65795 2.06064 2.64892 2.06066 2.06970 2.68320 2.06928 2.68549 2.06932 2.67293 2.07003 2.67102 2.07048 2.83495 2.07035 2.89993 2.90622 2.09677 2.09642 2.08487 2.08791 2.08506 1.89541 1.95082 2.13510 2.19727 1.95146 1.93249 1.86874 1.78000 1.97679 1.95551 1.92357 2.24622 2.11329 1.91373 2.12585 2.24360 2.09443 2.09748 2.08900 2.21718 2.20938 1.85662 2.11135 2.09807 2.07374 2.05505 2.11537 2.11273 2.05340 2.09939 2.13039 2.09724 2.09468 2.09115 2.09461 2.08017 2.10816 2.11375 2.08587 2.08356 2.09534 2.08763 2.10018 2.09933 2.09812 2.08558 2.10503 2.09294 2.08522 2.12078 2.06154 2.10086 2.11971 2.10387 2.05959 2.09817 2.08952 2.09547 2.09947 2.08850 2.09521 2.05744 2.15004 2.07570 2.08784 2.09709 2.09824 2.10470 2.10765 2.07084 1.97603 1.89115 1.89220 1.92810 1.92861 1.84238 1.93534 1.93009 1.93547 1.89732 1.86688 1.89700 -1.11618 0.85588 2.99229 2.06072 -0.00460 -2.10927 -1.07827 3.13960 1.03493 -3.14112 0.00047 -0.00224 3.13934 -3.00707 0.12780 0.13751 -3.01081 -2.07147 1.05491 0.00732 3.13370 2.12677 -1.03004 2.78773 -0.42647 0.62850 -2.58570 -1.37348 1.69551 -0.00752 3.13030 -3.13525 0.00258 -3.12386 0.02694 0.00105 -3.13133 -3.13720 0.00440 0.00849 -3.13310 -0.00335 3.13817 3.13370 -0.00796 3.07786 -0.07992 0.00851 3.13392 -3.07970 0.08557 -0.01048 -3.12840 3.12841 -0.02170 -0.00655 3.12652 -3.12631 0.03462 0.00870 -3.11355 -0.00380 -3.14033 3.12859 -0.00794 0.00058 3.14025 -3.14095 -0.00127 -0.00401 3.13127 -3.12945 0.00583 0.00798 -3.12991 3.12552 -0.01237 0.00303 -3.13666 3.13957 -0.00012 -0.00014 -3.13932 -3.13315 0.01086 -0.00421 -3.14027 3.11818 -0.01788 0.00467 -3.14154 -3.13939 -0.00242 -0.00249 -3.13966 3.13371 -0.00346 0.00144 3.13725 -3.13381 0.00200 -0.00343 -3.13924 3.13444 -0.00136 3.14128 -0.00121 -0.00498 3.13572 -0.00865 2.13651 -2.15523 3.13383 -1.00419 0.98726 1.03197 3.13802 -1.03944 -1.09261 1.01344 3.11917 -3.12491 -1.01886 1.08687 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000015 0.007227 0.001546 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.270597e-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 1 1 2 3 4 4 4 5 5 6 6 7 7 8 8 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 25 26 26 26 27 27 27 5 30 9 25 5 9 10 6 8 7 11 9 12 13 14 16 17 15 28 18 29 21 31 22 32 18 33 19 34 20 35 36 23 37 23 38 24 39 24 40 25 41 26 27 42 43 44 45 46 1.4664 0.9917 1.2611 1.2681 1.512 1.4292 1.43 1.5306 1.5344 1.4061 1.4044 1.4882 1.4073 1.4155 1.4153 1.4251 1.4262 1.4174 1.0946 1.4142 1.0945 1.4109 1.0957 1.4131 1.0937 1.4204 1.0955 1.4066 1.0904 1.4018 1.0905 1.0952 1.4199 1.095 1.4211 1.095 1.4145 1.0954 1.4135 1.0957 1.5003 1.0956 1.5346 1.5379 1.1096 1.1094 1.1033 1.1049 1.1034 -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 = -0.0001|-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 = -0.0001|-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 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 5 5 5 9 1 1 1 4 4 6 5 5 7 6 6 9 5 5 13 2 2 4 4 4 16 6 6 15 7 7 18 8 8 21 8 8 22 11 11 18 10 10 19 10 10 20 12 12 15 16 16 23 17 17 23 13 13 24 14 14 24 19 19 20 21 21 22 3 3 23 25 25 25 27 27 42 26 26 26 44 44 45 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 30 9 10 10 4 6 8 6 8 8 7 11 11 9 12 12 13 14 14 4 7 7 16 17 17 15 28 28 18 29 29 21 31 31 22 32 32 18 33 33 19 34 34 20 35 35 15 36 36 23 37 37 23 38 38 24 39 39 24 40 40 20 25 25 22 41 41 23 26 26 27 42 43 42 43 43 44 45 46 45 46 46 108.5899 111.7796 122.3336 125.8865 111.8084 110.7131 107.0742 101.9848 113.2664 112.0483 110.2138 128.6991 121.0816 109.6495 121.8031 128.547 120.0049 120.1787 119.6856 127.0359 126.5935 106.3706 120.9691 120.211 118.8188 117.7469 121.2041 121.0468 117.6521 120.29 122.0579 120.1657 120.0124 119.8154 120.0157 119.1825 120.7877 121.1079 119.5077 119.3838 120.054 119.6166 120.3275 120.281 120.2092 119.5005 120.6078 119.9128 119.4793 121.51 118.1196 120.3702 121.4503 120.5426 118.0064 120.2174 119.7199 120.0616 120.2901 119.6627 120.0469 117.8839 123.1897 118.9259 119.6229 120.1545 120.2218 120.5927 120.7626 118.6446 113.2196 108.3501 108.4143 110.4737 110.5016 105.5627 110.8869 110.586 110.8935 108.7085 106.9652 108.6901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 30 30 30 9 9 9 10 10 10 5 5 10 10 5 5 9 9 1 1 4 4 8 8 1 1 4 4 6 6 5 5 11 11 5 5 7 7 6 6 12 12 6 6 9 9 5 5 14 14 5 5 13 13 4 4 17 17 4 4 16 16 6 6 28 28 7 7 29 29 8 8 31 31 8 8 32 32 11 11 33 33 10 10 34 34 10 10 35 35 16 16 37 37 17 17 38 38 13 13 39 39 14 14 40 40 19 19 20 20 3 3 3 23 23 23 25 25 25 42 42 42 43 43 1 1 1 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 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 25 25 26 26 26 26 26 26 26 26 5 5 5 5 5 5 5 5 5 9 9 9 9 10 10 10 10 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 11 11 11 11 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 21 21 21 21 22 22 22 22 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 27 27 4 6 8 1 6 8 1 6 8 2 7 2 7 16 17 16 17 7 11 7 11 7 11 13 14 13 14 13 14 9 12 9 12 15 28 15 28 2 4 2 4 18 29 18 29 21 31 21 31 22 32 22 32 19 34 19 34 20 35 20 35 18 33 18 33 15 36 15 36 24 39 24 39 24 40 24 40 12 36 12 36 23 37 23 37 23 38 23 38 20 25 20 25 19 25 19 25 22 41 22 41 21 41 21 41 3 26 3 26 27 42 43 27 42 43 44 45 46 44 45 46 44 45 -64.0038 48.9769 171.387 118.054 -0.2653 -120.8624 -61.7637 179.9171 59.3199 -180.0189 0.0397 -0.2091 179.8495 -172.1769 7.4498 8.0322 -172.3412 -118.6887 60.4551 0.4087 179.5525 121.8514 -59.0048 159.744 -24.4259 36.0263 -148.1436 -78.6828 97.1473 -0.4117 179.3676 -179.6315 0.1479 -179.0001 1.5406 0.0618 -179.3976 -179.7094 0.2323 0.5304 -179.5279 -0.1948 179.8089 179.5395 -0.4567 176.3442 -4.5834 0.4934 179.5658 -176.447 4.9073 -0.6036 -179.2493 179.2519 -1.2533 -0.3799 179.1149 -179.1288 1.9839 0.5058 -178.3815 -0.2183 -179.9222 179.242 -0.462 0.0366 179.9257 -179.9672 -0.0781 -0.2331 179.405 -179.3073 0.3307 0.4555 -179.3325 179.0791 -0.7089 0.1715 -179.7181 179.8758 -0.0139 -0.0076 -179.8707 -179.4988 0.6381 -0.2469 -179.9242 178.6482 -1.0291 0.269 -180.0046 -179.871 -0.1446 -0.1412 -179.8795 179.5441 -0.1943 0.0811 179.7529 -179.5558 0.116 -0.1925 -179.8641 179.5947 -0.0769 179.9691 -0.1065 -0.3073 179.6171 -0.5039 122.4042 -123.4945 179.5718 -57.52 56.5813 59.1305 179.7984 -59.5526 -62.5945 58.0734 178.7223 -179.0406 -58.3727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 338.25099999999975 AuxInfo=1/0/N:27,26,24,21,22,18,15,13,14,12,11,19,20,16,17,23,8,10,7,6,25,9,5,4,3,2,1/E:(4,5)(8,9)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:46OO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s6;s5;s2s4s7;s4;s6;s7;s8;s8;s11;s10;s10;s12s15;s16;s17;s13;s14;s19s20;s21s22;s3s23;s25;s26;s11;s12;s1;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.488198 0.000000 6.983036 7.574013 0.000000 2.392464 2.349939 6.403584 0.000000 1.421365 3.607004 7.115967 1.516582 0.000000 2.430311 3.552587 8.559307 2.371215 1.530505 0.000000 3.385507 2.440208 8.733586 2.340092 2.413001 1.413501 0.000000 2.363195 4.644239 7.005404 2.542183 1.514007 2.547381 3.541194 0.000000 3.411839 1.205897 7.504488 1.439101 2.449333 2.382212 1.493813 3.572124 0.000000 3.063418 2.970744 5.002895 1.431286 2.584651 3.756526 3.734310 3.149498 2.552504 0.000000 3.170451 4.811787 9.741696 3.732542 2.628383 1.381803 2.433665 3.242106 3.694799 5.081238 0.000000 4.610215 3.122089 10.048655 3.694721 3.732260 2.438959 1.384613 4.764890 2.595060 5.049411 2.845669 0.000000 3.670768 4.662136 7.225024 3.016406 2.523764 3.199075 3.844857 1.402079 3.772557 3.504289 3.900141 4.937207 0.000000 2.656091 5.948945 7.139474 3.710750 2.525188 3.540730 4.740362 1.401546 4.856611 4.090508 3.876694 5.919471 2.430367 0.000000 4.450716 5.180953 10.949531 4.697412 3.867403 2.391748 2.770493 4.544322 4.248644 6.115587 1.410422 2.438236 4.977679 5.254140 0.000000 4.434135 2.829994 4.786552 2.464196 3.854861 4.803242 4.423120 4.367909 2.992130 1.409530 6.174843 5.574850 4.389271 5.386477 7.049007 0.000000 2.947478 4.350143 4.165312 2.459224 2.969386 4.419457 4.764247 3.189828 3.804929 1.410151 5.589318 6.134160 3.802965 3.655473 6.801150 2.439511 0.000000 5.031166 4.504088 11.085804 4.684286 4.290737 2.776710 2.392329 5.161233 3.830715 6.104056 2.442466 1.408959 5.411112 6.117608 1.394431 6.800892 7.028814 0.000000 5.389398 4.143085 3.635402 3.734831 4.997365 6.098887 5.805670 5.317968 4.380722 2.424143 7.452722 6.965987 5.312716 6.139937 8.395027 1.392870 2.802066 8.188903 0.000000 4.259641 5.288274 2.775341 3.727944 4.352753 5.800532 6.064447 4.404383 4.963990 2.420261 6.975993 7.414823 4.836561 4.703706 8.186625 2.797028 1.390617 8.374752 2.418741 0.000000 4.773171 5.975795 7.560954 4.360208 3.807087 4.471787 5.190069 2.420822 5.148881 4.628172 4.939302 6.194495 1.397242 2.799574 5.986245 5.418786 4.678859 6.534117 6.128515 5.482996 0.000000 4.048165 7.023415 7.479673 4.865477 3.808642 4.722052 5.882776 2.421372 5.986836 5.085561 4.921416 7.000676 2.800892 1.397407 6.217808 6.251903 4.560581 7.128894 6.856209 5.366852 2.423004 0.000000 5.337743 5.223584 2.356396 4.244406 5.216731 6.536575 6.522179 5.350666 5.215813 2.813122 7.816955 7.793308 5.518991 5.869760 8.914670 2.431517 2.436177 8.905764 1.401983 1.407281 6.170325 6.485292 0.000000 4.924601 7.035901 7.684071 5.128506 4.309119 5.102371 6.070488 2.795320 6.108707 5.311692 5.376696 7.119618 2.423656 2.422709 6.540879 6.266744 5.006624 7.312165 6.851874 5.724907 1.399004 1.398518 6.623791 0.000000 6.685644 6.621273 1.214650 5.735620 6.657590 8.012442 8.013385 6.683475 6.690902 4.304553 9.273866 9.275917 6.807053 7.053697 10.396058 3.821315 3.776205 10.398150 2.549796 2.482104 7.283146 7.513686 1.492741 7.622703 0.000000 7.881530 7.029667 2.393860 6.617013 7.730424 8.969940 8.764045 7.842530 7.341824 5.217011 10.291484 9.928237 7.819281 8.364497 11.310910 4.362318 5.004936 11.151848 2.970348 3.846547 8.318680 8.831775 2.570933 8.810649 1.517112 0.000000 9.168914 8.547957 2.756973 8.070572 9.111905 10.405544 10.256702 9.146644 8.847124 6.652672 11.705004 11.437673 9.137998 9.538145 12.765833 5.872803 6.277845 12.647679 4.481528 4.997599 9.519353 9.903085 3.896111 9.894448 2.519541 1.523434 0.000000 3.174047 5.709188 9.845263 4.283793 2.919883 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2.625150 4.133075 2.188170 5.114292 6.183124 3.407999 2.990651 6.435946 3.447393 1.090454 6.886819 3.907389 2.158593 4.278938 3.954176 3.443064 4.512925 4.674851 6.029034 7.239861 5.089596 6.848831 3.046013 3.782602 3.078674 7.285954 4.352415 0.000000 6.151009 5.261708 12.237645 5.739662 5.413835 3.900386 3.413589 6.243059 4.768761 7.142954 3.455664 2.178131 6.546340 7.027287 2.179085 7.771912 8.133395 1.095244 9.178164 9.479911 7.559952 7.981983 9.977974 8.224716 11.474082 12.195245 13.719735 4.361983 2.541400 5.845559 6.261151 7.119685 2.496940 7.299187 7.976947 0.000000 6.461393 4.585161 4.069476 4.633725 5.987005 6.974621 6.518242 6.385935 5.044335 3.433238 8.370526 7.578229 6.134096 7.449771 9.223077 2.151583 3.912006 8.880326 1.095020 3.435649 7.002047 8.177252 2.188013 7.982385 2.812037 2.656041 4.170404 8.900209 7.520639 6.611391 5.520497 7.873790 10.299842 2.473406 5.002237 9.755071 0.000000 4.753829 6.438188 2.478390 4.646751 4.999333 6.510041 6.949471 4.859881 5.959622 3.449309 7.589112 8.344282 5.187380 5.109320 8.883134 3.915140 2.173522 9.214365 3.419537 1.095033 5.706302 5.633749 2.163350 5.918093 2.683399 4.209187 5.117084 7.573464 8.840513 5.293591 5.406029 5.261867 9.764321 5.005513 2.495294 10.288883 4.334824 0.000000 5.823444 6.330343 7.845980 4.984190 4.726980 5.301039 5.792146 3.440101 5.628921 5.147819 5.841438 6.724886 2.173222 3.920778 6.759865 5.800533 5.202974 7.155330 6.407960 5.873682 1.095420 3.438581 6.460214 2.180136 7.490360 8.408622 9.557725 5.842391 7.320200 6.660837 2.498746 5.014264 7.402849 6.138749 5.117676 8.029222 7.121237 6.268065 0.000000 4.762351 8.138111 8.394554 5.907605 4.730472 5.489496 6.743928 3.440187 6.990669 6.190494 5.434054 7.802374 3.918852 2.174808 6.687615 7.466159 5.509901 7.761735 8.048897 6.291016 3.438866 1.095659 7.552535 2.179267 8.532738 9.921708 10.928607 4.677718 8.774515 5.696903 5.014506 2.515204 6.989332 8.143906 4.630366 8.725041 9.079595 6.150848 4.346523 0.000000 6.078126 8.116045 8.453321 6.241746 5.462340 6.151211 7.093226 3.929605 7.165607 6.405829 6.316035 8.084381 3.442193 3.444591 7.401832 7.383705 5.969585 8.209276 7.888528 6.592505 2.181274 2.181086 7.548667 1.095591 8.452593 9.636124 10.623671 5.868236 8.899281 7.036726 4.344822 4.354187 7.806448 7.947729 5.463784 9.115459 8.765393 6.609112 2.513553 2.513532 0.000000 7.948783 6.803022 3.152787 6.603094 7.805996 8.959805 8.645061 8.149445 7.195435 5.257748 10.326448 9.758894 8.041643 8.980415 11.280657 4.257679 5.211620 11.030445 2.922483 4.188489 8.771340 9.637214 2.851272 9.545543 2.158308 1.109559 2.188633 10.739276 9.732723 8.080376 7.606860 9.273505 12.337548 4.753487 6.206979 11.932251 2.384581 4.630361 8.925347 10.393005 10.241389 0.000000 8.140366 6.863595 3.159193 6.589007 7.755212 8.923120 8.644100 7.810273 7.214819 5.248509 10.277072 9.773148 7.422331 8.662617 11.249108 4.244785 5.209478 11.026978 2.909204 4.188452 7.939974 9.107273 2.845537 8.776584 2.159008 1.109370 2.188847 10.666886 9.771992 8.447371 6.958489 9.145167 12.297596 4.741403 6.213645 11.937766 2.364375 4.636990 7.910047 9.897589 9.351277 1.767007 0.000000 9.377298 9.125214 2.758521 8.488130 9.450889 10.784069 10.706405 9.561881 9.328391 7.067761 12.075755 11.929263 9.513307 10.105048 13.178440 6.378254 6.554944 13.114670 4.999497 5.227496 10.000698 10.562843 4.252894 10.517563 2.827122 2.189143 1.103276 12.309338 12.028589 9.620879 9.295849 10.334358 14.186593 7.077217 7.349249 14.081331 4.745228 5.120450 10.166217 11.131917 11.055806 2.556594 3.108967 0.000000 10.156427 9.121834 3.902844 8.862153 9.988800 11.215947 10.960427 10.086700 9.515443 7.475034 12.565052 12.090800 9.815829 10.804341 13.569944 6.519432 7.241291 13.357421 5.128463 6.017786 10.281497 11.226383 4.784434 10.982675 3.519182 2.186552 1.104896 12.909992 12.059769 10.399323 9.429359 11.173863 14.616647 7.013794 8.166827 14.267397 4.541307 6.149897 10.275167 11.904968 11.493861 2.523936 2.526159 1.794440 0.000000 9.543644 9.171079 2.770520 8.478927 9.411228 10.755522 10.707012 9.276228 9.344537 7.062752 12.035640 11.942036 8.996376 9.826013 13.153235 6.370612 6.556058 13.113105 4.992637 5.230657 9.280089 10.083455 4.251322 9.825627 2.830521 2.189300 1.103375 12.248638 12.061107 9.934764 8.773101 10.222449 14.153764 7.069400 7.358149 14.087188 4.734889 5.130492 9.286570 10.673039 10.237020 3.108990 2.554998 1.773433 1.794313 0.000000 0.3335579 0.1112682 0.0922684 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= 294 294 295 295 295 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 20100 NPrTT= 103909 LenC2= 16681 LenP2D= 51767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.07D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 292 293 293 293 293 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1166.26201083312 -1165.67524208445 0.586768748674 -1164.52338566044 1.151856424006 -1166.55287196264 -2.029486302198 -1166.72894647065 -0.176074508016 -1166.75625771193 -0.027311241275 -1166.76517790126 -0.008920189332 -1166.76641076198 -0.001232860723 -1166.76654362468 -0.000132862696 -1166.76657292606 -0.000029301385 -1166.76658335765 -0.000010431585 -1166.76658861156 -0.000005253911 -1166.76669184149 -0.000103229929 -1166.76670589792 -0.000014056432 -1166.76670444434 0.000001453585 -1166.76670616772 -0.000001723386 -1166.76670618471 -0.000000016987 -1166.76670618568 -0.000000000970 -1166.76670618573 -0.000000000051 -1166.76670618581 -0.000000000076 -1166.76670619 20 1.162155829256e+03 -7.377879899501e+03 2.719204852222e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 939524096 MDV= 939328979 LenX= 939328979 LenY= 939233674 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 2.02597481e+00 4.88868640e-02 -1.29479910e-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 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001952328 -0.009789100 0.028877208 -0.026896391 0.064483324 -0.037613417 -0.030967954 -0.056734962 0.040782909 0.006963900 -0.003290399 -0.006682853 -0.002222414 0.017099404 -0.007601582 -0.017594136 0.008477428 -0.010438006 -0.012035302 -0.011361391 0.004920312 -0.001152509 0.004757294 0.001537896 0.024969881 -0.062217215 0.036559607 0.018378204 0.003796130 0.000130368 0.007463485 -0.008263216 0.005482716 0.007093070 0.010910224 -0.005110984 0.000988028 0.005199784 -0.003769527 0.001799561 0.000339748 0.010789828 0.007381271 -0.010913457 0.007229566 0.003242972 0.010228881 -0.009757165 0.003279921 -0.008657428 0.006806547 0.003702765 0.013423127 -0.007189408 -0.004090669 0.005685165 -0.004967569 -0.001089841 -0.007531617 0.006075098 -0.000305908 0.000402911 -0.009898509 -0.000175801 -0.007673677 0.004675273 -0.007291319 -0.004359039 0.002798490 -0.000629428 -0.010895142 -0.003865616 0.029760761 0.050220804 -0.035726739 -0.005592103 0.006973052 -0.005487236 -0.005744085 -0.003431962 0.001395801 0.000420333 -0.003186267 0.001350955 -0.001054690 0.002204394 -0.001319585 0.002130289 0.003895841 -0.001013925 -0.000113780 0.003429800 -0.002118970 0.000003529 0.001092324 -0.000405953 0.002926262 -0.000535777 0.000512561 -0.000236628 -0.002818336 0.002509962 -0.000543350 0.001897697 -0.001444308 0.003054596 0.001349185 -0.000608656 -0.001298939 0.001183846 -0.001452517 -0.000950861 0.000986338 -0.000986341 -0.000262771 -0.000573537 -0.004245790 -0.000168974 -0.003501836 0.002592448 -0.000330759 -0.004016608 -0.001792955 0.001675796 -0.000945840 -0.000676170 0.001382756 0.000376528 0.000766882 -0.000549248 0.000722976 0.003646923 -0.003277190 0.004575090 -0.004058123 -0.000090007 -0.003014488 -0.001209444 0.064483324 0.014116425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1166.78213037359 -1166.78221528453 -0.000084910938 -1166.78221765885 -0.000002374320 -1166.78221639266 0.000001266185 -1166.78233358734 -0.000117194674 -1166.78234260234 -0.000009014999 -1166.78233557645 0.000007025884 -1166.78234435740 -0.000008780951 -1166.78234476056 -0.000000403160 -1166.78234476271 -0.000000002149 -1166.78234476317 -0.000000000458 -1166.78234476315 0.000000000017 -1166.78234476319 -0.000000000039 -1166.78234476 13 1.160957518282e+03 -7.333515450235e+03 2.697661909011e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 939524096 MDV= 939328979 LenX= 939328979 LenY= 939233674 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 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 V V V V V V V V V V V V V V V V V -18.795431 -18.760255 -18.742447 -14.063671 -10.033567 -10.023020 -9.978053 -9.964647 -9.943022 -9.938227 -9.935479 -9.935074 -9.934020 -9.933120 -9.933034 -9.917785 -9.917149 -9.916923 -9.916719 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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 1.13235 0.85938 0.94481 0.92623 1.33058 1.12742 0.98132 0.51684 0.32965 0.26432 1.13252 0.85916 0.97416 0.86100 1.28655 1.06045 1.02968 0.40639 0.28660 0.34012 1.13254 0.85916 0.97572 0.86778 1.30309 1.03845 1.02254 0.41805 0.28616 0.32619 1.15923 0.83089 0.81269 0.78515 0.95980 1.00163 1.10325 0.13736 0.17808 0.34771 1.17449 0.81362 0.73481 0.65323 0.85800 0.89603 0.73514 0.06995 0.14768 0.02927 1.17433 0.81366 0.75005 0.42767 0.90984 0.87822 0.82096 -0.12968 -0.11617 0.12563 1.17429 0.81372 0.74868 0.49696 0.91163 0.89251 0.82675 -0.00225 -0.04996 0.13382 1.17437 0.81388 0.75130 0.41470 0.79727 0.87681 0.92099 0.21462 -0.18032 -0.21707 1.17451 0.81379 0.78690 0.25227 0.90627 0.81317 0.77541 0.14843 0.13197 0.15348 1.17439 0.81402 0.76533 0.33004 0.80605 0.90130 0.86038 -0.07454 -0.03488 0.05638 1.17436 0.81398 0.75206 0.55770 0.90933 0.90325 0.80650 0.02152 0.21128 0.22964 1.17439 0.81399 0.75417 0.56600 0.91137 0.90124 0.79743 0.04939 0.18759 0.20630 1.17437 0.81399 0.75094 0.55736 0.76511 0.93950 0.91313 0.22038 0.11987 0.10718 1.17438 0.81403 0.75116 0.56669 0.75832 0.91035 0.94794 0.23957 0.00246 0.22748 1.17444 0.81412 0.75839 0.52626 0.93752 0.86943 0.78733 0.12794 0.04326 0.17704 1.17432 0.81399 0.74692 0.58361 0.91908 0.88456 0.82896 0.02575 0.19630 0.20888 1.17432 0.81396 0.74966 0.56950 0.93901 0.86134 0.83411 -0.01763 0.16844 0.21375 1.17442 0.81414 0.75659 0.53682 0.93241 0.87563 0.79172 0.08511 0.07924 0.17523 1.17438 0.81392 0.74955 0.59713 0.93058 0.85997 0.81943 0.07115 0.15232 0.19656 1.17439 0.81394 0.75115 0.59512 0.92596 0.86712 0.81494 0.09336 0.18184 0.18581 1.17441 0.81412 0.75599 0.53018 0.75695 0.91192 0.93591 0.23948 -0.03464 0.14392 1.17441 0.81413 0.75472 0.53138 0.75635 0.93050 0.91761 0.23987 0.09498 0.00605 1.17435 0.81385 0.75193 0.47753 0.90056 0.86839 0.84044 -0.08028 -0.09582 0.03217 1.17443 0.81415 0.75632 0.54226 0.75339 0.93653 0.91030 0.23175 0.11541 0.00358 1.17465 0.81375 0.79068 0.36369 0.92003 0.78760 0.74301 0.03910 0.11066 0.13927 1.17425 0.81418 0.72425 0.64199 0.87637 0.90129 0.90372 0.08350 0.18052 0.18224 1.17423 0.81435 0.72346 0.69495 0.85293 0.92505 0.92994 0.13849 0.20806 0.22620 0.51292 0.22373 0.51068 0.21643 0.48271 0.15510 0.51487 0.23747 0.51191 0.21028 0.51458 0.25012 0.50621 0.18715 0.51321 0.18825 0.51450 0.24766 0.51778 0.23878 0.50969 0.21443 0.51543 0.25387 0.51569 0.25556 0.51538 0.25264 0.50825 0.26063 0.50847 0.26183 0.50892 0.26056 0.51097 0.28159 0.50898 0.26149 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 O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.412913 -0.236633 -0.229672 -0.315802 -0.112210 0.345489 0.053834 0.433449 0.043808 0.401512 -0.379644 -0.361854 -0.361831 -0.392393 -0.215729 -0.382374 -0.306458 -0.221323 -0.364995 -0.403628 -0.228228 -0.220003 0.316865 -0.238113 0.117553 -0.482311 -0.687670 0.263348 0.272890 0.362188 0.247658 0.277808 0.235302 0.306639 0.298536 0.237843 0.243446 0.275886 0.230702 0.228749 0.231976 0.231120 0.229701 0.230519 0.207440 0.229522 0.00000 2.24915291e+00 -1.89730817e-02 -1.24615459e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7168 -0.0482 -0.3167 5.7257 -150.7743 -152.4573 -151.7663 -9.8284 13.9967 3.5139 0.8917 -0.7913 -0.1004 -9.8284 13.9967 3.5139 232.9741 -62.6414 19.8699 38.2126 115.9671 -37.7095 16.3206 -7.8001 7.1041 -9.0185 -11240.2292 -3153.3132 -886.9426 -124.7816 201.6699 12.5333 126.6270 -165.6559 144.1678 -2404.5398 -2094.1498 -670.4574 -32.1690 -55.8765 0.5234 0 -1166.7823448 4.341E-9 2.897E-5 0.6629235,-0.5883145,-0.0746089,-7.3071393,10.4062046,2.6124803 C01 [X(C23H19N1O3)] 2.2491529 -0.0189731 -0.1246155 @ 0.000039925 0.000030534 -0.000050940 -0.000012780 0.000045614 0.000005592 -0.000004412 -0.000011925 -0.000017801 -0.000010236 0.000086811 -0.000007472 0.000040347 -0.000032357 0.000039450 0.000017558 -0.000052637 0.000025963 -0.000026893 0.000088020 -0.000032109 0.000002890 -0.000055561 0.000050267 0.000029949 -0.000135979 0.000006006 -0.000051305 -0.000004526 -0.000008353 0.000034025 0.000015974 -0.000025462 0.000052037 -0.000015404 0.000031457 -0.000011012 0.000031673 -0.000013072 -0.000008559 0.000047210 -0.000021459 -0.000038848 -0.000016740 0.000007943 -0.000025770 -0.000004944 0.000020912 -0.000021627 -0.000005035 -0.000017585 -0.000045550 0.000005816 -0.000006856 0.000025514 -0.000006517 0.000013111 0.000044598 0.000004949 -0.000006423 -0.000000725 0.000008392 -0.000002613 -0.000004354 -0.000005995 -0.000034355 -0.000066299 -0.000041597 0.000006591 0.000006426 0.000019532 0.000018619 0.000057608 0.000094565 -0.000007103 0.000022597 -0.000070026 0.000051549 0.000012897 0.000019147 -0.000015566 -0.000016137 0.000008103 -0.000001986 -0.000017441 -0.000005665 0.000005814 -0.000028717 -0.000036972 -0.000005004 -0.000000437 -0.000012194 0.000002217 0.000000662 -0.000007287 -0.000001952 0.000003901 0.000019507 -0.000008233 0.000012397 0.000001740 -0.000002110 0.000003485 -0.000010612 -0.000005735 0.000006036 -0.000013920 0.000013230 -0.000002999 -0.000005688 0.000008529 -0.000005039 -0.000002247 0.000000238 0.000004928 0.000001414 0.000005069 -0.000002125 0.000007900 -0.000013634 0.000001192 0.000011946 -0.000004386 -0.000016512 0.000008659 -0.000010517 -0.000004879 0.000013523 -0.000013432 -0.000001397 -0.000006882 -0.000006254 0.000009855 -0.000016446 0.000017909 -0.000004773 0.000006129 0.000009945 338.25099999999975 AuxInfo=1/0/N:27,26,24,21,22,18,15,13,14,12,11,19,20,16,17,23,8,10,7,6,25,9,5,4,3,2,1/E:(4,5)(8,9)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:46OO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s6;s5;s2s4s7;s4;s6;s7;s8;s8;s11;s10;s10;s12s15;s16;s17;s13;s14;s19s20;s21s22;s3s23;s25;s26;s11;s12;s1;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000249256 EM64L-G09RevD.01 3-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C23H19NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 338.25099999999975 0 1 AuxInfo=1/0/N:27,26,24,21,22,18,15,13,14,12,11,19,20,16,17,23,8,10,7,6,25,9,5,4,3,2,1/E:(4,5)(8,9)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:46OO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s6;s5;s2s4s7;s4;s6;s7;s8;s8;s11;s10;s10;s12s15;s16;s17;s13;s14;s19s20;s21s22;s3s23;s25;s26;s11;s12;s1;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9049.inp" -scrdir="/scratch/" chk=000249256-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 000249256 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000172 0.000053 0.055350 0.014349 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.217547e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2308.1136576108 308 724 308 94 94 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 46 46 46 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 0 338.25099999999975 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3.165490 2.546337 0.000000 3.188915 4.853972 9.838127 3.747485 2.646315 1.404388 2.447116 3.244509 3.702342 5.094167 0.000000 4.673739 3.118210 10.162776 3.711122 3.754149 2.458354 1.407344 4.774543 2.608746 5.063691 2.872819 0.000000 3.719592 4.675260 7.140821 2.956482 2.555443 3.281342 3.893414 1.415463 3.749138 3.396457 4.040372 5.028560 0.000000 2.739011 6.047351 7.485479 3.794296 2.557528 3.449124 4.675240 1.415293 4.870149 4.265200 3.703857 5.837268 2.447615 0.000000 4.477356 5.210287 11.055777 4.716244 3.889122 2.415575 2.790670 4.549703 4.262854 6.132974 1.417443 2.462346 5.130684 5.074434 0.000000 4.483573 2.877417 4.873454 2.484585 3.879600 4.824411 4.441351 4.447453 3.006438 1.425086 6.220201 5.604552 4.368515 5.614852 7.095970 0.000000 3.021542 4.440554 4.238842 2.476173 2.961180 4.420196 4.777489 3.151736 3.821198 1.426180 5.603330 6.171344 3.590919 3.840719 6.825869 2.454443 0.000000 5.084399 4.509206 11.202380 4.705149 4.319484 2.805286 2.414099 5.175887 3.845253 6.123311 2.471289 1.414182 5.547514 5.986482 1.420447 6.840314 7.066625 0.000000 5.440851 4.209251 3.706906 3.765813 5.027098 6.128418 5.836750 5.397056 4.411321 2.452958 7.505060 7.010611 5.262059 6.407315 8.451638 1.406556 2.817184 8.241539 0.000000 4.324781 5.388761 2.837103 3.757845 4.360612 5.814793 6.091046 4.397014 4.994987 2.452577 7.002970 7.464351 4.638693 4.938375 8.224254 2.820245 1.401782 8.425046 2.433738 0.000000 4.843380 6.003388 7.549474 4.342769 3.853705 4.526310 5.215818 2.449718 5.137617 4.596294 5.032094 6.247080 1.410870 2.825376 6.084257 5.478429 4.535985 6.618957 6.166821 5.350881 0.000000 4.140113 7.123865 7.873959 4.951243 3.856046 4.650982 5.823695 2.449657 6.004918 5.269953 4.768653 6.915951 2.823211 1.413103 6.039373 6.514427 4.735151 6.992857 7.167103 5.611002 2.444394 0.000000 5.407170 5.326263 2.407352 4.292399 5.252074 6.575404 6.568874 5.405460 5.265154 2.862464 7.873394 7.858697 5.402590 6.149728 8.979198 2.466207 2.462377 8.975318 1.419908 1.421104 6.132679 6.798064 0.000000 5.016534 7.110498 7.908900 5.177267 4.366842 5.096238 6.053458 2.834025 6.120575 5.413131 5.345715 7.096751 2.449492 2.451446 6.491908 6.461773 5.038862 7.275584 7.066346 5.802288 1.414470 1.413461 6.795642 0.000000 6.764053 6.724526 1.268077 5.791789 6.704516 8.060868 8.067073 6.752168 6.746427 4.362065 9.340320 9.347196 6.695833 7.366023 10.469465 3.857975 3.818204 10.474883 2.568904 2.516518 7.250516 7.871324 1.500287 7.822390 0.000000 7.988087 7.152224 2.440034 6.699256 7.803543 9.045544 8.846645 7.936673 7.427880 5.299668 10.386720 10.026237 7.736948 8.688962 11.413632 4.423684 5.072417 11.255430 3.017388 3.906005 8.308896 9.199450 2.610231 9.027050 1.534616 0.000000 9.300715 8.689270 2.808298 8.172075 9.203688 10.499286 10.357352 9.249444 8.951458 6.755327 11.817455 11.554051 9.048380 9.885082 12.885876 5.950439 6.368914 12.769472 4.544260 5.081366 9.493825 10.291745 3.953919 10.110403 2.565405 1.537937 0.000000 3.176409 5.759736 9.932658 4.299827 2.939956 2.182471 3.443439 3.188648 4.547360 5.514506 1.094564 3.967343 4.146980 3.206471 2.192608 6.767706 5.761426 3.466265 7.962239 7.130408 4.935907 4.180183 8.149762 4.953895 9.567256 10.724881 12.096821 0.000000 5.521293 2.939047 10.468012 4.222476 4.582228 3.445621 2.175423 5.625972 2.895058 5.441318 3.967113 1.094526 5.732602 6.783324 3.465935 5.716995 6.684340 2.200234 7.098357 7.888759 6.956560 7.845936 8.099697 7.925579 9.553747 10.076477 11.613947 5.061610 0.000000 0.991747 4.427862 7.502158 2.681983 2.015221 2.562659 3.290963 3.278459 3.378455 3.422043 3.261207 4.401304 4.509287 3.689555 4.357471 4.645249 3.543362 4.831218 5.656129 4.798693 5.718664 5.099344 5.750610 5.966839 7.112851 8.252047 9.589052 3.419493 5.187758 0.000000 4.106648 3.867730 7.131160 2.629978 2.758635 3.302135 3.497862 2.180755 3.136541 3.081594 4.268180 4.574341 1.095726 3.441570 5.176806 3.776913 3.665934 5.306379 4.765382 4.675033 2.174503 3.918883 5.173911 3.440555 6.506878 7.374272 8.754097 4.633663 5.110235 4.738819 0.000000 2.353092 6.395497 7.723347 4.103098 2.746882 3.581255 4.900011 2.169946 5.181546 4.601874 3.679124 6.033174 3.433983 1.093681 5.071306 6.015420 4.076803 6.086805 6.800986 5.179212 3.918908 2.185209 6.475474 3.446622 7.674482 9.051663 10.224501 3.027381 7.022001 3.227876 4.338917 0.000000 5.257360 6.298547 12.001963 5.756420 4.806951 3.411790 3.886102 5.317672 5.357248 7.158357 2.176901 3.447903 5.919256 5.626405 1.095498 8.165742 7.764432 2.178257 9.508980 9.165644 6.724579 6.471159 9.985036 6.977609 11.466339 12.451976 13.910706 2.521587 4.366547 5.150367 6.068078 5.547853 0.000000 4.989232 2.124405 5.838084 2.714227 4.217898 4.844867 4.156295 4.924623 2.674112 2.180790 6.242123 5.126336 4.739912 6.211958 6.924109 1.090437 3.443690 6.457992 2.171721 3.910645 5.907360 7.141484 3.451962 7.016649 4.738358 5.049434 6.585913 6.937710 5.051896 5.024889 3.956313 6.639837 8.015944 0.000000 2.340505 4.985338 4.874522 2.710610 2.592996 4.116606 4.781771 2.625150 4.133076 2.188170 5.114291 6.183124 3.407999 2.990652 6.435946 3.447393 1.090454 6.886819 3.907389 2.158593 4.278939 3.954177 3.443064 4.512926 4.674850 6.029034 7.239861 5.089595 6.848830 3.046012 3.782603 3.078674 7.285954 4.352415 0.000000 6.151010 5.261709 12.237646 5.739663 5.413836 3.900386 3.413589 6.243059 4.768761 7.142954 3.455665 2.178131 6.546340 7.027288 2.179086 7.771912 8.133396 1.095244 9.178165 9.479912 7.559952 7.981984 9.977975 8.224717 11.474082 12.195245 13.719735 4.361984 2.541400 5.845560 6.261151 7.119686 2.496941 7.299187 7.976948 0.000000 6.461393 4.585160 4.069476 4.633724 5.987004 6.974620 6.518242 6.385935 5.044334 3.433238 8.370526 7.578228 6.134096 7.449771 9.223077 2.151583 3.912006 8.880326 1.095019 3.435649 7.002047 8.177252 2.188013 7.982385 2.812037 2.656041 4.170405 8.900208 7.520639 6.611391 5.520496 7.873790 10.299842 2.473405 5.002237 9.755071 0.000000 4.753829 6.438187 2.478390 4.646750 4.999333 6.510041 6.949470 4.859881 5.959622 3.449309 7.589111 8.344281 5.187380 5.109320 8.883134 3.915139 2.173521 9.214365 3.419537 1.095033 5.706302 5.633749 2.163349 5.918093 2.683399 4.209187 5.117085 7.573463 8.840513 5.293590 5.406029 5.261867 9.764320 5.005512 2.495293 10.288883 4.334824 0.000000 5.823444 6.330344 7.845980 4.984190 4.726980 5.301039 5.792147 3.440101 5.628921 5.147820 5.841438 6.724887 2.173223 3.920778 6.759866 5.800534 5.202974 7.155330 6.407960 5.873682 1.095420 3.438580 6.460215 2.180136 7.490360 8.408622 9.557725 5.842392 7.320200 6.660837 2.498747 5.014264 7.402849 6.138750 5.117677 8.029223 7.121237 6.268066 0.000000 4.762351 8.138112 8.394554 5.907604 4.730472 5.489496 6.743928 3.440187 6.990669 6.190494 5.434054 7.802375 3.918851 2.174807 6.687614 7.466159 5.509901 7.761735 8.048897 6.291016 3.438866 1.095658 7.552535 2.179267 8.532738 9.921708 10.928606 4.677718 8.774515 5.696903 5.014506 2.515204 6.989332 8.143906 4.630367 8.725042 9.079595 6.150848 4.346523 0.000000 6.078126 8.116045 8.453321 6.241746 5.462339 6.151211 7.093226 3.929604 7.165607 6.405829 6.316035 8.084381 3.442193 3.444591 7.401832 7.383705 5.969584 8.209276 7.888527 6.592505 2.181274 2.181086 7.548667 1.095591 8.452592 9.636123 10.623671 5.868236 8.899281 7.036725 4.344822 4.354187 7.806448 7.947729 5.463784 9.115459 8.765393 6.609112 2.513552 2.513531 0.000000 7.948783 6.803022 3.152786 6.603093 7.805996 8.959805 8.645062 8.149446 7.195435 5.257748 10.326448 9.758894 8.041644 8.980416 11.280658 4.257679 5.211620 11.030446 2.922483 4.188489 8.771340 9.637214 2.851271 9.545543 2.158308 1.109558 2.188632 10.739275 9.732723 8.080376 7.606860 9.273505 12.337548 4.753487 6.206979 11.932251 2.384581 4.630361 8.925348 10.393005 10.241389 0.000000 8.140366 6.863594 3.159192 6.589007 7.755212 8.923120 8.644100 7.810273 7.214819 5.248509 10.277072 9.773148 7.422330 8.662617 11.249108 4.244785 5.209478 11.026978 2.909204 4.188452 7.939974 9.107272 2.845537 8.776584 2.159007 1.109370 2.188847 10.666885 9.771991 8.447370 6.958489 9.145167 12.297595 4.741402 6.213645 11.937766 2.364376 4.636989 7.910047 9.897589 9.351277 1.767007 0.000000 9.377298 9.125214 2.758521 8.488129 9.450889 10.784069 10.706405 9.561882 9.328391 7.067761 12.075754 11.929263 9.513307 10.105049 13.178440 6.378254 6.554944 13.114670 4.999497 5.227496 10.000698 10.562843 4.252894 10.517563 2.827122 2.189143 1.103277 12.309338 12.028588 9.620878 9.295849 10.334359 14.186593 7.077216 7.349249 14.081331 4.745228 5.120450 10.166218 11.131917 11.055805 2.556593 3.108967 0.000000 10.156427 9.121834 3.902843 8.862152 9.988800 11.215946 10.960428 10.086700 9.515443 7.475034 12.565051 12.090799 9.815829 10.804341 13.569944 6.519432 7.241291 13.357421 5.128462 6.017786 10.281497 11.226382 4.784434 10.982675 3.519182 2.186552 1.104895 12.909992 12.059768 10.399322 9.429359 11.173863 14.616647 7.013794 8.166827 14.267397 4.541308 6.149897 10.275168 11.904967 11.493861 2.523935 2.526159 1.794439 0.000000 9.543644 9.171078 2.770519 8.478926 9.411228 10.755522 10.707012 9.276228 9.344537 7.062751 12.035639 11.942036 8.996375 9.826012 13.153235 6.370612 6.556057 13.113105 4.992636 5.230657 9.280088 10.083455 4.251322 9.825627 2.830520 2.189301 1.103375 12.248637 12.061106 9.934763 8.773101 10.222449 14.153764 7.069399 7.358149 14.087188 4.734890 5.130492 9.286570 10.673038 10.237019 3.108990 2.554998 1.773433 1.794313 0.000000 C23H19NO3 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 0 338.25099999999975 AuxInfo=1/0/N:27,26,24,21,22,18,15,13,14,12,11,19,20,16,17,23,8,10,7,6,25,9,5,4,3,2,1/E:(4,5)(8,9)(12,13)(14,15)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.1,26.1/rA:46OO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;s1s4;s5;s6;s5;s2s4s7;s4;s6;s7;s8;s8;s11;s10;s10;s12s15;s16;s17;s13;s14;s19s20;s21s22;s3s23;s25;s26;s11;s12;s1;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s24;s26;s26;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3335579 0.1112682 0.0922684 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= 20100 NPrTT= 103909 LenC2= 16681 LenP2D= 51767. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 5.07D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 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= 293 293 293 293 294 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1166.28340095101 -1165.57162040751 0.711780543509 -1165.63567103717 -0.064050629664 -1164.45775641448 1.177914622686 -1166.74589195218 -2.288135537699 -1166.70259201225 0.043299939930 -1166.76127866191 -0.058686649658 -1166.78164420179 -0.020365539878 -1166.78221002299 -0.000565821200 -1166.78226141842 -0.000051395433 -1166.78227204002 -0.000010621600 -1166.78234282812 -0.000070788100 -1166.78235402311 -0.000011194987 -1166.78234813945 0.000005883660 -1166.78235648236 -0.000008342909 -1166.78235667333 -0.000000190976 -1166.78235668143 -0.000000008095 -1166.78235668163 -0.000000000201 -1166.78235668176 -0.000000000129 -1166.78235668174 0.000000000022 -1166.78235668 20 1.160957504880e+03 -7.333515526937e+03 2.697662007764e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307438 IEndB= 307438 NGot= 939524096 MDV= 939328471 LenX= 939328471 LenY= 939233166 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= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523324 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= 710000000 NMat= 141 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= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 2.01D-14 1.00D-09 XBig12= 9.05D+02 1.99D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.01D-14 1.00D-09 XBig12= 2.00D+02 3.59D+00. 138 vectors produced by pass 2 Test12= 2.01D-14 1.00D-09 XBig12= 8.89D-01 6.44D-02. 138 vectors produced by pass 3 Test12= 2.01D-14 1.00D-09 XBig12= 6.41D-04 2.63D-03. 107 vectors produced by pass 4 Test12= 2.01D-14 1.00D-09 XBig12= 1.13D-07 2.24D-05. 20 vectors produced by pass 5 Test12= 2.01D-14 1.00D-09 XBig12= 1.21D-11 2.19D-07. 3 vectors produced by pass 6 Test12= 2.01D-14 1.00D-09 XBig12= 3.97D-15 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 682 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 394.268 -22.445 269.254 -7.676 -29.668 178.063 642.689 -57.889 573.505 -14.558 -131.625 373.859 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8612.100S Sat Feb 3 22:04:11 2018 -18.79543 -18.76025 -18.74245 -14.06366 -10.03357 -10.02302 -9.97805 -9.96464 -9.94301 -9.93822 -9.93547 -9.93507 -9.93401 -9.93313 -9.93302 -9.91779 -9.91716 -9.91693 -9.91673 -9.91528 -9.91417 -9.91276 -9.90763 -9.90725 -9.90578 -9.90058 -9.87684 -0.98260 -0.96513 -0.93651 -0.88709 -0.81353 -0.79031 -0.78121 -0.73607 -0.71873 -0.70215 -0.69868 -0.68582 -0.68085 -0.67838 -0.63955 -0.61938 -0.58313 -0.57339 -0.56572 -0.55525 -0.55344 -0.53611 -0.52212 -0.50374 -0.48659 -0.48120 -0.47791 -0.46440 -0.43812 -0.43192 -0.42623 -0.41559 -0.41207 -0.41163 -0.40733 -0.40643 -0.40246 -0.39015 -0.38547 -0.38294 -0.37875 -0.37210 -0.36409 -0.35941 -0.34948 -0.34572 -0.34034 -0.33650 -0.33309 -0.32790 -0.31906 -0.31698 -0.31540 -0.31296 -0.30838 -0.29825 -0.29290 -0.27905 -0.26539 -0.25371 -0.25074 -0.23706 -0.23589 -0.22846 -0.22300 -0.20610 -0.19256 -0.10227 -0.08082 -0.06912 -0.05193 -0.04816 -0.03816 -0.01358 0.00878 0.03354 0.07044 0.07954 0.08187 0.08368 0.09185 0.09432 0.09729 0.10932 0.11292 0.11764 0.12085 0.12294 0.12671 0.13080 0.13455 0.13934 0.14669 0.15292 0.16081 0.16232 0.16608 0.17034 0.17087 0.17705 0.18408 0.18679 0.19388 0.19831 0.19945 0.20318 0.20591 0.21453 0.21606 0.22222 0.22764 0.23655 0.23919 0.24415 0.25050 0.25774 0.26293 0.26604 0.27189 0.27396 0.27904 0.27990 0.28541 0.28897 0.29576 0.30017 0.30981 0.31247 0.31588 0.32150 0.32310 0.32465 0.33232 0.33431 0.34012 0.34438 0.34505 0.34705 0.35118 0.35494 0.35885 0.36546 0.36894 0.37066 0.37335 0.38250 0.38506 0.38758 0.39211 0.39970 0.40426 0.41236 0.41635 0.42148 0.42229 0.42636 0.43555 0.44159 0.44889 0.45351 0.45678 0.46212 0.46608 0.47047 0.47827 0.48105 0.48793 0.49816 0.50075 0.51035 0.52559 0.53216 0.53832 0.54486 0.55636 0.57621 0.58069 0.59198 0.59883 0.60149 0.60679 0.61588 0.62263 0.62952 0.63459 0.64105 0.64767 0.65462 0.66634 0.68142 0.68783 0.69649 0.70845 0.72580 0.73370 0.75688 0.76878 0.77417 0.78990 0.80392 0.81439 0.82725 0.83842 0.85126 0.88232 0.88470 0.90151 0.90578 0.90635 0.91826 0.92667 0.93871 0.94228 0.94590 0.95249 0.95968 0.96652 0.97958 0.99755 1.01021 1.04317 1.04795 1.05484 1.06926 1.07585 1.07997 1.08572 1.09474 1.10357 1.11432 1.13654 1.14437 1.15558 1.16437 1.18090 1.18290 1.21326 1.23337 1.24534 1.26007 1.28903 1.30180 1.33195 1.33310 1.38486 1.38533 1.43204 1.45903 1.49948 1.52357 1.57855 1.67744 1.73220 1.76612 22.26398 22.33453 22.37202 22.49093 22.52337 22.54851 22.55845 22.56427 22.57400 22.58068 22.58984 22.60965 22.64474 22.66422 22.66856 22.67393 22.67805 22.68842 22.69258 22.75984 22.76425 22.78872 22.79484 31.55583 41.53430 41.55419 41.55810 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 O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.412844 -0.236512 -0.229670 -0.315741 -0.112481 0.345682 0.053930 0.433447 0.043465 0.401479 -0.379794 -0.361873 -0.361770 -0.392402 -0.215731 -0.382126 -0.306534 -0.221307 -0.365010 -0.403611 -0.228252 -0.219992 0.316875 -0.238114 0.117551 -0.482338 -0.687673 0.263363 0.272900 0.362185 0.247659 0.277878 0.235300 0.306605 0.298563 0.237829 0.243444 0.275862 0.230700 0.228755 0.231980 0.231116 0.229713 0.230523 0.207442 0.229527 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O N C C C C C C C C C C C C C C C C C C C C C C C -0.050659 -0.236512 -0.229670 -0.315741 -0.112481 0.345682 0.053930 0.433447 0.043465 0.401479 -0.116431 -0.088974 -0.114111 -0.114524 0.019570 -0.075521 -0.007971 0.016521 -0.121566 -0.127749 0.002448 0.008764 0.316875 -0.006133 0.117551 -0.021509 -0.020181 0.00000 2.24333626e+00 -3.50733914e-02 2.02604180e-01 3.94268381e+02 -2.24445707e+01 2.69254177e+02 -7.67617007e+00 -2.96676852e+01 1.78062820e+02 0.0005 0.0007 0.0010 2.0899 5.0357 6.1840 21.4677 38.0821 46.4976 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.4132 38.0727 46.4536 49.4961 54.7872 64.1929 80.6623 89.2228 105.1828 136.1986 151.2082 181.5380 193.2651 196.3737 223.3628 241.3833 264.9342 272.6605 291.0712 319.2127 327.0054 348.2983 368.6095 377.3165 400.5334 404.1793 407.6272 425.2827 468.9004 475.8809 489.2684 521.6508 536.2071 570.5548 584.2373 612.0940 616.1720 631.8349 645.4893 675.2684 679.6136 689.0472 707.3167 735.0187 737.7868 758.5231 773.7177 790.8604 803.1521 834.0570 839.3496 847.1696 860.8471 863.5887 891.1837 904.1025 937.8026 948.7974 967.0984 984.8495 987.2673 988.1716 990.2925 998.9882 1001.4076 1002.9010 1006.9119 1013.1392 1018.6468 1021.8630 1032.2182 1068.6983 1085.5282 1090.4085 1095.2453 1104.3508 1142.3519 1157.8628 1170.3147 1174.7925 1187.3964 1190.8605 1200.3841 1236.8849 1241.4762 1246.5381 1280.9524 1300.7510 1312.8117 1320.0176 1331.6691 1339.4764 1375.6986 1383.4331 1396.2780 1407.9490 1429.5194 1437.1654 1439.3306 1452.7832 1462.1078 1468.3378 1477.7343 1481.5610 1506.8292 1553.6550 1590.7193 1594.4682 1611.8334 1613.6375 1616.9721 1621.8750 1634.0539 2968.5675 2996.5982 3015.4091 3092.0435 3101.4264 3128.3922 3136.1357 3136.8408 3144.8219 3148.5255 3150.0985 3152.9814 3161.3383 3162.5801 3172.6177 3173.5994 3195.9068 3199.5649 3555.7620 4.7877 6.3426 4.0510 4.1843 5.3861 4.3119 4.9888 2.0483 3.8999 5.3016 4.5966 1.8173 2.2417 6.1676 4.6789 5.3303 4.6665 4.0332 5.0429 4.2332 2.5246 3.1609 2.7637 4.9380 5.2129 2.8682 2.9666 3.5086 4.6773 5.4279 3.8611 3.8114 7.4964 2.3690 4.1015 6.0549 6.3954 7.1299 5.9483 5.7202 4.7894 5.6902 1.8585 3.2036 4.2821 2.0653 2.0858 2.0953 1.4901 6.0005 5.4655 1.2777 1.3309 1.4894 1.6012 2.8182 1.5073 4.4499 1.4199 2.0929 1.6992 1.7358 4.9682 1.4125 1.3395 1.4720 2.8200 2.2074 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