Gaussian 09 GINC-KIMIK2072 CBGUSER 000187025 EM64L-G09RevD.01 12-Oct-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 354.2123999999998 0 1 AuxInfo=1/0/N:27,24,25,22,23,15,26,19,14,18,13,12,17,16,20,11,21,10,7,8,9,6,4,3,2,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,13.3,14.3,15.3,17.3,19.2,21.2,26.1/rA:46OOOOO1NN2NN2NCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s2s11;s3s12;s1s13;s4s14;s6s8;s6s7;s7s16;s17;s5s9s18;s8s9s10;s19;s19;s22;s23;s24s25;s26;s11;s12;s13;s14;s15;s15;s2;s3;s8;s4;s22;s23;s24;s25;s10;s10;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25333.inp" -scrdir="/scratch/" chk=000187025.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 000187025 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 22 22 23 23 24 24 25 25 26 27 27 27 11 14 12 34 13 35 15 37 20 11 16 17 17 18 16 21 36 20 21 21 42 43 12 28 13 29 14 30 15 31 32 33 18 19 20 22 23 24 38 25 39 26 40 26 41 27 44 45 46 1.4468 1.4559 1.4142 0.9953 1.4297 0.9906 1.434 0.9816 1.2019 1.4621 1.4032 1.4573 1.3369 1.3976 1.3967 1.4461 1.0278 1.447 1.3146 1.4058 1.0183 1.0119 1.5604 1.1213 1.553 1.1142 1.5416 1.1082 1.5338 1.1194 1.115 1.1048 1.413 1.4629 1.4775 1.4039 1.4063 1.395 1.0927 1.3939 1.0929 1.4046 1.0885 1.4054 1.089 1.493 1.1013 1.0976 1.0991 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 12 13 15 11 11 16 17 16 16 21 20 21 21 42 1 1 1 6 6 12 2 2 2 11 11 13 3 3 3 12 12 14 1 1 1 13 13 15 4 4 4 14 14 32 6 6 8 6 6 7 7 7 16 17 17 22 5 5 9 8 8 9 19 19 24 19 19 25 22 22 26 23 23 26 24 24 25 26 26 26 44 44 45 1 2 3 4 6 6 6 7 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 27 27 27 27 27 27 14 34 35 37 16 17 17 18 21 36 36 21 42 43 43 6 12 28 12 28 28 11 13 29 13 29 29 12 14 30 14 30 30 13 15 31 15 31 31 14 32 33 32 33 33 8 18 18 7 19 19 16 20 20 22 23 23 9 18 18 9 10 10 24 38 38 25 39 39 26 40 40 26 41 41 25 27 27 44 45 46 45 46 46 111.326 110.8798 110.0436 110.6294 128.1946 126.6658 105.1362 107.1817 113.6385 119.9217 121.9422 124.2794 115.2948 118.2824 114.0326 107.3126 107.3134 106.7453 112.5368 109.7479 112.8353 110.6525 110.4653 103.4827 105.4769 113.0119 113.862 109.2071 104.8861 109.8149 105.8614 112.6681 114.009 107.0155 106.1265 105.611 116.6988 110.2152 110.4498 112.5888 103.1006 109.7598 110.1621 111.4256 109.4715 129.3517 107.1448 123.4587 110.7391 122.2217 127.0393 109.7976 129.0904 121.1065 121.434 118.7107 119.8284 119.5382 128.0283 112.4328 124.3056 114.3687 121.3155 119.964 120.51 119.5226 119.9917 119.6391 120.3654 120.4099 119.565 120.0205 120.3595 119.6761 119.9621 119.4374 120.6291 119.9294 110.7083 112.9143 111.8706 106.9592 107.001 107.0646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 14 14 14 11 11 11 34 34 34 35 35 35 37 37 37 16 16 16 17 17 17 11 11 17 17 11 11 16 16 18 18 17 17 21 21 36 36 16 16 36 36 21 21 20 20 42 42 43 43 1 1 1 6 6 6 28 28 28 2 2 2 11 11 11 29 29 29 3 3 3 12 12 12 30 30 30 1 1 1 13 13 13 31 31 31 6 6 8 8 6 6 7 7 7 7 16 16 17 17 23 23 17 17 22 22 19 19 38 38 19 19 39 39 22 22 40 40 23 23 41 41 24 24 24 25 25 25 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 11 11 11 14 14 14 12 12 12 13 13 13 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 17 17 18 18 16 16 16 16 21 21 21 21 20 20 21 21 21 21 21 21 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 27 6 12 28 13 15 31 11 13 29 12 14 30 14 32 33 1 12 28 1 12 28 8 18 8 18 7 19 7 19 6 19 16 20 6 18 6 18 9 10 9 10 5 18 8 10 8 9 8 9 2 13 29 2 13 29 2 13 29 3 14 30 3 14 30 3 14 30 1 15 31 1 15 31 1 15 31 4 32 33 4 32 33 4 32 33 7 20 7 20 22 23 22 23 5 9 5 9 24 38 24 38 25 39 25 39 26 40 26 40 26 41 26 41 25 27 25 27 24 27 24 27 44 45 46 44 45 46 -135.3076 -14.1306 107.0872 18.4245 143.7063 -99.0088 -69.418 47.0087 169.2511 61.8583 174.9422 -62.1503 -79.0047 162.3028 45.735 42.9943 -74.8353 158.6238 -136.2291 105.9413 -20.5996 2.8173 -179.5906 -177.828 -0.2359 179.6115 -0.4124 0.2438 -179.7801 -0.1465 179.8788 -0.0075 -179.1467 -174.4127 8.3455 -17.7423 165.0159 -10.7817 168.0696 -166.9232 11.928 179.3773 -0.9164 7.4208 -171.3543 167.6944 -13.4164 27.7177 -153.393 123.5407 4.0636 -120.9414 -118.6302 121.8927 -3.1124 6.2362 -113.2409 121.7541 -0.6189 -113.0636 121.6921 118.9822 6.5374 -118.7068 -116.5442 131.011 5.7668 -130.3124 111.0643 -15.945 -14.8823 -133.5056 99.4851 109.5303 -9.093 -136.1023 -91.7522 22.7215 144.4263 27.351 141.8248 -96.4704 154.2448 -91.2815 30.4233 0.1611 179.3808 177.9294 -2.8509 -51.1928 130.6948 128.7792 -49.3332 -2.6041 177.7203 178.3418 -1.3338 -179.2101 0.1183 -1.1184 178.21 179.1795 -0.11 1.036 -178.2535 0.543 179.7593 -178.7921 0.4242 -0.3764 -179.829 178.9078 -0.5448 0.1176 179.3829 -179.0951 0.1702 -0.2008 -179.4713 179.2503 -0.0203 -106.6265 13.2646 134.1269 72.6353 -167.4736 -46.6113 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 270 276 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= 16884 LenP2D= 52308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.85D-04 NBF= 308 NBsUse= 308 1.00D-06 EigRej= -1.00D+00 NBFU= 308 Using GEDIIS/GDIIS optimizer. local minimum Step number 29 out of a maximum of 270 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00159 0.00199 0.00289 0.00463 0.00693 0.00951 0.01112 0.01145 0.01182 0.01251 0.01391 0.01453 0.01534 0.01558 0.01584 0.01707 0.01716 0.01835 0.01950 0.02015 0.02061 0.02081 0.02092 0.02095 0.02109 0.02117 0.02249 0.02746 0.03223 0.03780 0.03985 0.04371 0.04535 0.04956 0.05429 0.05459 0.05733 0.05915 0.06195 0.06442 0.07010 0.07157 0.07173 0.07262 0.08242 0.08569 0.09796 0.10855 0.11702 0.13699 0.13829 0.15021 0.15798 0.15930 0.15984 0.15988 0.16000 0.16001 0.16006 0.16020 0.16108 0.16195 0.16591 0.17210 0.17975 0.19176 0.20908 0.21451 0.22014 0.22930 0.23442 0.23846 0.24007 0.24400 0.24863 0.24965 0.25006 0.25008 0.25039 0.25298 0.25508 0.26198 0.27492 0.28707 0.31139 0.31602 0.31715 0.32023 0.32170 0.32726 0.32820 0.33129 0.33174 0.33542 0.33726 0.33780 0.33941 0.34318 0.34480 0.34604 0.34924 0.34985 0.35894 0.36410 0.36753 0.37643 0.37894 0.39600 0.40459 0.40924 0.41219 0.41489 0.41748 0.43005 0.44020 0.44579 0.44645 0.44770 0.44848 0.45252 0.45517 0.45570 0.45917 0.46965 0.47842 0.49426 0.50518 0.51187 0.55434 0.60718 0.94675 1.08472 RFO step: Lambda=-3.48984986D-07. 1 2 3 0.00144921 0.00000148 0.00000000 0.00000141 0.00000055 0.00000055 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 A83 A84 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.80648 2.80267 2.75880 1.88482 2.77518 1.87103 2.80103 1.86709 2.38370 2.76687 2.63834 2.72943 2.54525 2.64309 2.61169 2.66489 1.94844 2.71709 2.50289 2.62214 1.92204 1.92576 2.95049 2.08219 2.93831 2.09026 2.91411 2.09240 2.88854 2.09709 2.08181 2.08924 2.65621 2.78363 2.79489 2.68810 2.69696 2.67034 2.06637 2.65337 2.06783 2.67445 2.07228 2.68778 2.07314 2.86833 2.09125 2.08540 2.09058 1.89980 1.87424 1.92562 1.92716 2.22176 2.21795 1.84345 1.86666 2.01711 2.16100 2.09800 2.13058 2.02300 2.11718 2.10311 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1.84832 1.91034 2.00259 1.90050 1.90547 1.87305 1.90605 1.93629 1.81589 1.94909 1.97717 1.95422 1.89993 1.95319 1.78184 1.92675 1.94093 1.80699 1.88210 1.92020 2.04770 1.90053 1.90246 1.95295 1.84435 1.93437 1.90608 1.91619 1.90817 2.26921 1.87491 2.13882 1.92695 2.20683 2.14917 1.91282 2.26605 2.10428 2.19221 2.03218 2.05809 2.11597 2.18057 1.98662 2.18657 1.99724 2.09933 2.10304 2.13167 2.04786 2.11143 2.05860 2.11311 2.12364 2.07478 2.08471 2.11762 2.08137 2.08419 2.05223 2.12145 2.10945 1.94119 1.94752 1.94222 1.88092 1.86667 1.88181 -2.34106 -0.18226 1.86973 0.55188 2.73335 -1.47692 -2.49534 -0.53714 1.65425 1.56816 -2.75824 -0.60581 -1.65866 2.55184 0.48654 0.53208 -1.53138 2.61067 -2.60339 1.61634 -0.52479 -0.02607 3.13955 3.11045 -0.00711 -3.14144 0.02284 0.00521 -3.11369 -0.00109 3.11870 -0.00350 3.12986 -3.09316 0.02124 -0.08018 3.03422 -0.06001 3.09218 -3.07790 0.07429 -3.12738 0.02214 0.03738 -3.11538 -3.09245 0.05917 -0.24536 2.90625 1.76285 -0.25603 -2.39473 -2.43086 1.83345 -0.30525 -0.29240 -2.31128 1.83321 0.60923 -1.42035 2.79783 2.60476 0.57518 -1.48983 -1.55832 2.69529 0.63027 -2.75828 1.45463 -0.71563 -0.68972 -2.76000 1.35292 1.36518 -0.70510 -2.87537 -1.14944 0.88629 2.97827 0.88023 2.91596 -1.27525 3.04952 -1.19793 0.89405 0.00680 -3.12745 -3.11297 0.03597 -0.48226 2.70076 2.68474 -0.41543 -0.03945 3.09387 3.09313 -0.05673 -3.12596 -0.02293 -0.02635 3.07668 3.12486 -0.00751 0.02139 -3.11098 0.01160 3.14159 -3.09323 0.03675 -0.00131 3.13785 3.13077 -0.01325 0.00873 3.13992 -3.12120 0.01000 -0.01384 3.13808 3.13019 -0.00108 -2.05982 0.04116 2.14399 1.07103 -3.11117 -1.00834 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000117 0.000024 0.009452 0.001449 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.476656e-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 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 22 22 23 23 24 24 25 25 26 27 27 27 11 14 12 34 13 35 15 37 20 11 16 17 17 18 16 21 36 20 21 21 42 43 12 28 13 29 14 30 15 31 32 33 18 19 20 22 23 24 38 25 39 26 40 26 41 27 44 45 46 1.4851 1.4831 1.4599 0.9974 1.4686 0.9901 1.4822 0.988 1.2614 1.4642 1.3961 1.4444 1.3469 1.3987 1.382 1.4102 1.0311 1.4378 1.3245 1.3876 1.0171 1.0191 1.5613 1.1018 1.5549 1.1061 1.5421 1.1072 1.5285 1.1097 1.1016 1.1056 1.4056 1.473 1.479 1.4225 1.4272 1.4131 1.0935 1.4041 1.0942 1.4153 1.0966 1.4223 1.0971 1.5179 1.1066 1.1035 1.1063 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-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 = 0.0001|-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 = 0.0001|-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 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 11 12 13 15 11 11 16 17 16 16 21 20 21 21 42 1 1 1 6 6 12 2 2 2 11 11 13 3 3 3 12 12 14 1 1 1 13 13 15 4 4 4 14 14 32 6 6 8 6 6 7 7 7 16 17 17 22 5 5 9 8 8 9 19 19 24 19 19 25 22 22 26 23 23 26 24 24 25 26 26 26 44 44 45 1 2 3 4 6 6 6 7 8 8 8 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 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 27 27 27 27 27 27 14 34 35 37 16 17 17 18 21 36 36 21 42 43 43 6 12 28 12 28 28 11 13 29 13 29 29 12 14 30 14 30 30 13 15 31 15 31 31 14 32 33 32 33 33 8 18 18 7 19 19 16 20 20 22 23 23 9 18 18 9 10 10 24 38 38 25 39 39 26 40 40 26 41 41 25 27 27 44 45 46 45 46 46 108.8507 107.3858 110.3296 110.4179 127.2974 127.0792 105.6221 106.9518 115.5721 123.816 120.2067 122.0735 115.9092 121.3053 120.4992 108.5719 105.8997 109.4579 114.7392 108.8774 109.1793 107.3256 109.2127 110.9355 104.0472 111.6813 113.2678 111.9742 108.8579 111.8932 102.1006 110.3883 111.2183 103.5425 107.8305 110.0296 117.3336 108.8809 108.9932 111.8952 105.6786 110.8321 109.1904 109.8009 109.3324 130.0199 107.4229 122.5434 110.406 126.454 123.1279 109.5953 129.8307 120.5723 125.617 116.4271 117.9148 121.2248 124.9484 113.825 125.2849 114.4307 120.2819 120.4968 122.1454 117.323 120.9801 117.9492 121.0686 121.6777 118.8708 119.4482 121.3304 119.2522 119.4172 117.5815 121.551 120.8646 111.2166 111.5831 111.2815 107.7683 106.9542 107.8261 -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 = -0.0001|-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 = 0.0|-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 = -0.0001|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 14 14 14 11 11 11 34 34 34 35 35 35 37 37 37 16 16 16 17 17 17 11 11 17 17 11 11 16 16 18 18 17 17 21 21 36 36 16 16 36 36 21 21 20 20 42 42 43 43 1 1 1 6 6 6 28 28 28 2 2 2 11 11 11 29 29 29 3 3 3 12 12 12 30 30 30 1 1 1 13 13 13 31 31 31 6 6 8 8 6 6 7 7 7 7 16 16 17 17 23 23 17 17 22 22 19 19 38 38 19 19 39 39 22 22 40 40 23 23 41 41 24 24 24 25 25 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 11 11 11 14 14 14 12 12 12 13 13 13 15 15 15 11 11 11 11 11 11 16 16 16 16 17 17 17 17 17 17 18 18 16 16 16 16 21 21 21 21 20 20 21 21 21 21 21 21 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 27 6 12 28 13 15 31 11 13 29 12 14 30 14 32 33 1 12 28 1 12 28 8 18 8 18 7 19 7 19 6 19 16 20 6 18 6 18 9 10 9 10 5 18 8 10 8 9 8 9 2 13 29 2 13 29 2 13 29 3 14 30 3 14 30 3 14 30 1 15 31 1 15 31 1 15 31 4 32 33 4 32 33 4 32 33 7 20 7 20 22 23 22 23 5 9 5 9 24 38 24 38 25 39 25 39 26 40 26 40 26 41 26 41 25 27 25 27 24 27 24 27 44 45 46 44 45 -134.1049 -10.4116 107.1642 31.5746 156.5768 -84.6629 -142.7571 -30.5493 94.9869 89.6611 -158.21 -34.8818 -94.9946 146.2703 27.9309 30.4197 -87.8112 149.516 -149.1071 92.662 -30.0109 -1.3974 179.9551 178.2106 -0.4369 -180.0477 1.1894 0.3431 -178.4198 -0.1035 178.7083 -0.1784 179.3423 -177.2576 1.2116 -4.5724 173.8968 -3.4124 177.1531 -176.3816 4.1839 -179.1887 1.2815 2.1111 -178.4851 -177.1209 3.4136 -14.2195 166.3151 101.01 -14.6732 -137.1992 -139.2621 105.0547 -17.4713 -16.7521 -132.4353 105.0388 34.8773 -81.4163 160.2526 149.2255 32.9319 -85.3992 -89.2989 154.4075 36.0764 -158.0049 83.3721 -40.9587 -39.4745 -158.0974 77.5718 78.2644 -40.3585 -164.6893 -65.8451 50.7875 170.6463 50.4603 167.0928 -73.0483 174.7346 -68.6329 51.2259 0.3951 -179.1774 -178.3762 2.0513 -27.6275 154.764 153.7571 -23.8514 -2.2293 177.2802 177.2463 -3.2442 -179.089 -1.2916 -1.5126 176.2848 179.0343 -0.4442 1.2343 -178.2442 0.6654 179.9947 -177.2355 2.0938 -0.0879 179.7708 179.3743 -0.7669 0.4962 179.8863 -178.8294 0.5608 -0.7831 179.8224 179.3584 -0.0362 -117.8273 2.5446 123.0348 61.543 -178.0851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 354.2123999999998 AuxInfo=1/0/N:27,24,25,22,23,15,26,19,14,18,13,12,17,16,20,11,21,10,7,8,9,6,4,3,2,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,13.3,14.3,15.3,17.3,19.2,21.2,26.1/rA:46OOOOO1NN2NN2NCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s2s11;s3s12;s1s13;s4s14;s6s8;s6s7;s7s16;s17;s5s9s18;s8s9s10;s19;s19;s22;s23;s24s25;s26;s11;s12;s13;s14;s15;s15;s2;s3;s8;s4;s22;s23;s24;s25;s10;s10;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.446380 0.000000 3.433399 2.517932 0.000000 3.165002 5.171595 3.893512 0.000000 6.481852 7.833052 8.945992 7.054461 0.000000 2.343034 3.485608 4.737549 4.478706 4.677434 0.000000 4.530416 5.351997 6.960722 6.340945 3.102567 2.300186 0.000000 3.026702 4.996088 5.203324 2.962809 4.146607 2.530894 3.634068 0.000000 5.287867 7.099854 7.598115 5.044177 2.291935 4.147660 3.786603 2.441817 0.000000 4.981938 7.196749 6.873004 3.439990 4.659514 4.897172 5.535008 2.396883 2.371847 0.000000 1.446774 2.447734 3.464730 4.062932 6.101552 1.462082 3.705727 3.194138 5.293461 5.502190 0.000000 2.423191 1.414151 2.432429 3.917401 6.777021 2.514269 4.599291 3.613594 5.808760 5.786962 1.560442 0.000000 2.410334 2.438693 1.429726 2.850166 7.566296 3.553401 5.769134 3.774654 6.170026 5.522394 2.477902 1.552964 0.000000 1.455908 3.404161 2.356485 2.469484 7.523955 3.506255 5.770393 3.624076 6.044739 5.238914 2.396850 2.469170 1.541583 0.000000 2.390113 4.836924 3.449260 1.433962 7.589305 4.341848 6.411905 3.528467 5.778084 4.437101 3.603770 3.738618 2.617946 1.533777 0.000000 2.918029 4.533977 5.382459 4.062800 3.652395 1.403224 2.299485 1.396738 2.762795 3.629272 2.577578 3.321754 4.016348 3.924584 4.290648 0.000000 3.638586 4.202969 5.931438 5.915963 4.354731 1.457294 1.336912 3.647955 4.574832 5.878410 2.608841 3.599484 4.869975 4.881716 5.770428 2.271708 0.000000 4.204686 5.526679 6.696794 5.375649 2.411511 2.265981 1.397590 2.474624 2.430733 4.163076 3.696707 4.476907 5.361522 5.314420 5.663046 1.413022 2.201019 0.000000 4.289270 4.153327 6.219982 6.955039 5.607023 2.556835 2.506748 5.005080 6.031166 7.295525 3.111096 4.031703 5.429320 5.484144 6.608358 3.674074 1.462947 3.631388 0.000000 5.347658 6.843620 7.804255 5.872605 1.201857 3.674061 2.596221 2.948724 1.446987 3.727264 5.043926 5.707482 6.409659 6.342335 6.395693 2.517308 3.646443 1.477506 5.034119 0.000000 4.374831 6.392804 6.543611 3.739770 3.503310 3.742925 4.145708 1.446103 1.314647 1.405789 4.603260 5.019610 5.122137 4.938000 4.535304 2.379464 4.570695 2.765470 6.015312 2.442315 0.000000 4.558717 3.327032 5.672188 7.173380 6.673446 3.152342 3.630054 5.614006 6.929695 7.991569 3.205562 3.663424 5.144666 5.481773 6.801306 4.414904 2.500655 4.615000 1.403881 6.040235 6.772393 0.000000 5.228921 5.425635 7.429924 8.040332 6.006845 3.677619 3.100146 6.005285 6.748873 8.168585 4.258274 5.350621 6.673329 6.528107 7.589384 4.650354 2.468754 4.364413 1.406349 5.626236 6.878500 2.431625 0.000000 5.643150 4.115849 6.474117 8.394287 7.885959 4.491543 4.830130 6.983320 8.285437 9.364991 4.374910 4.773733 6.185751 6.500703 7.899614 5.782688 3.773022 5.928792 2.423481 7.335680 8.150978 1.395017 2.800278 0.000000 6.196516 5.939257 8.056312 9.144742 7.330435 4.873658 4.445612 7.300494 8.134220 9.515598 5.194616 6.161744 7.503028 7.403130 8.586443 5.963531 3.751593 5.735472 2.424977 6.998425 8.238501 2.801517 1.393881 2.426584 0.000000 6.383418 5.393729 7.638762 9.311304 8.182946 5.213302 5.170068 7.733529 8.826523 10.062154 5.251108 5.927971 7.298662 7.398338 8.733101 6.450090 4.269756 6.409583 2.807206 7.760363 8.810376 2.429537 2.428613 1.404602 1.405375 0.000000 7.689334 6.472848 8.681012 10.658438 9.602721 6.678525 6.633115 9.205726 10.315092 11.542847 6.600675 7.189053 8.511700 8.623922 10.006449 7.936447 5.762609 7.894514 4.300198 9.228260 10.300283 3.799208 3.792490 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6.800466 7.642573 6.437692 6.277935 8.217766 7.321407 9.026547 8.657185 9.841347 4.997232 3.146478 2.303263 3.519967 5.033074 3.806594 2.614454 0.000000 2.298427 4.898615 4.406229 1.901208 5.191222 2.862587 4.424521 1.031072 3.338203 2.531566 3.020571 3.600205 3.064024 2.787680 2.717541 2.135239 4.185956 3.392835 5.464301 3.931270 2.124822 5.948113 6.590082 7.337044 7.858348 8.213972 9.694835 4.005792 3.964178 2.546391 3.862236 3.062474 3.699327 5.260099 4.801620 0.000000 3.683782 5.516136 3.706434 0.988023 7.327578 5.003854 6.764095 3.389867 5.233554 3.493135 4.623923 4.462520 3.098886 2.973706 2.048183 4.512458 6.398865 5.748217 7.533068 6.114554 3.953046 7.683811 8.804731 9.020324 9.981631 10.107111 11.524741 5.596536 4.911812 2.498187 3.876431 2.851325 2.272292 5.409205 3.955627 2.528844 0.000000 4.037342 2.400741 4.880896 6.561495 7.123447 3.025104 4.150432 5.402735 7.055792 7.739746 2.619531 2.609774 4.154838 4.625874 6.104825 4.368594 2.875089 4.889043 2.207797 6.343596 6.661778 1.093478 3.452502 2.147323 3.907922 3.434796 4.707057 2.158060 2.553098 4.729048 4.675454 6.508044 6.749986 3.332236 5.242303 5.489208 6.948901 0.000000 6.083132 6.482149 8.453582 8.360985 4.959213 4.002549 2.525040 5.916107 6.151924 7.880970 5.003537 5.958168 7.232473 7.368780 8.433223 4.569631 2.619459 3.856156 2.167505 4.869566 6.526059 3.425540 1.094249 3.902343 2.180523 3.459345 4.737030 4.731490 5.683933 7.308598 7.795698 8.517336 9.415702 7.454024 8.772826 6.593213 8.946630 4.354751 0.000000 6.226503 4.211568 6.879488 8.913095 8.942698 5.288890 5.875603 7.764304 9.252477 10.114650 4.922967 4.926139 6.421633 6.789178 8.295963 6.636840 4.737142 6.920273 3.446437 8.358266 8.984251 2.166966 3.904756 1.096603 3.425751 2.175201 2.769407 4.148637 4.859792 7.101379 6.575085 8.595692 8.865988 4.954549 7.226431 7.875413 9.323538 2.444758 4.998705 0.000000 7.754491 7.363400 9.768101 10.356126 7.388333 5.945569 4.913273 8.180434 8.637975 10.277953 6.548403 7.302181 8.763992 8.924587 10.175184 6.819784 4.628723 6.284582 3.451116 7.356122 8.938041 3.913485 2.163441 3.424878 1.097061 2.181585 2.761752 5.943993 7.049942 9.059898 9.095795 10.247988 11.070887 8.320468 10.104904 8.730055 10.937406 5.004817 2.504999 4.338732 0.000000 5.776833 8.343000 7.475649 4.164151 4.759617 5.725642 6.092208 3.265756 2.511065 1.017098 6.408807 6.949883 6.329030 6.191602 5.551047 4.400134 6.593317 4.695669 8.058099 3.946322 2.047728 8.905964 8.846256 10.298385 10.240309 10.931104 12.446769 7.356892 7.002521 5.465720 7.259427 5.689932 6.278500 8.658072 7.602988 3.541424 4.338059 8.645533 8.452629 10.998989 10.904474 0.000000 4.422474 7.101379 6.061609 2.457589 5.603589 5.002864 6.023839 2.547730 3.268562 1.019068 5.316285 5.805423 4.974060 4.634842 3.827230 3.911782 6.157791 4.713996 7.546074 4.510561 2.105549 8.178511 8.525971 9.574305 9.865079 10.366664 11.865444 6.268668 6.080144 4.233724 5.663663 3.968425 4.540359 7.331570 6.318371 2.300416 2.765498 7.768551 8.327349 10.156830 10.644681 1.767790 0.000000 9.009488 7.564456 10.160787 11.708124 9.671855 7.466336 6.953624 9.921910 10.745368 12.182497 7.663527 7.956273 9.508569 9.873064 11.309427 8.588694 6.337455 8.308717 4.906590 9.525164 10.877686 4.501948 4.218677 3.278733 2.892485 2.178143 1.106643 6.939585 7.654636 9.984831 9.817150 11.518223 12.027024 8.368300 10.418903 10.317077 12.174663 5.360300 4.988575 3.513640 2.842256 12.915666 12.448240 0.000000 8.362177 6.615658 9.296099 11.153612 10.248762 7.238931 7.284465 9.756753 10.959022 12.090962 7.092393 7.290791 8.801982 9.075235 10.551336 8.517916 6.377537 8.529944 4.913505 9.886302 10.874958 4.081847 4.643535 2.670858 3.476881 2.180368 1.103544 6.238842 7.174655 9.446540 8.838847 10.742242 11.171769 7.347907 9.638408 9.978001 11.625396 4.721658 5.615520 2.418888 3.832347 12.915151 12.212306 1.785449 0.000000 8.608088 7.497303 10.176548 11.466949 9.882754 7.357322 7.067012 9.817624 10.785298 12.081259 7.426594 7.965936 9.467623 9.554283 10.940628 8.531814 6.339555 8.369239 4.903810 9.638943 10.825504 4.525180 4.200097 3.308761 2.867358 2.178686 1.106286 6.540226 7.900730 10.044453 9.398589 10.989651 11.683063 8.345608 10.594464 10.130980 12.047128 5.409776 4.965120 3.567881 2.796199 12.839034 12.261018 1.778352 1.785818 0.000000 0.2462138 0.1417389 0.0951266 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= 298 298 299 299 299 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 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 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= 16766 LenP2D= 51849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.72D-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= 297 297 297 297 298 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1306.90681183519 -1306.09850039440 0.808311440785 -1306.98381749627 -0.885317101870 -1307.33214407067 -0.348326574393 -1307.39992496699 -0.067780896328 -1307.41908788057 -0.019162913571 -1307.42117194491 -0.002084064346 -1307.42169972454 -0.000527779625 -1307.42175803800 -0.000058313463 -1307.42176327007 -0.000005232074 -1307.42165014632 0.000113123755 -1307.42165643889 -0.000006292570 -1307.42165373626 0.000002702625 -1307.42165701707 -0.000003280804 -1307.42165710417 -0.000000087107 -1307.42165710637 -0.000000002194 -1307.42165710657 -0.000000000201 -1307.42165710658 -0.000000000007 -1307.42165710666 -0.000000000087 -1307.42165711 19 1.302377058214e+03 -8.183385796998e+03 3.009265006139e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 402653184 MDV= 402458067 LenX= 402458067 LenY= 402362762 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. 2.08716991e-01 -5.90084322e+00 3.24688485e-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 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009028395 0.012644087 -0.007963787 0.028102008 -0.011722747 0.013544009 0.005601468 -0.027704987 0.004242895 -0.016849324 0.014042828 0.014360183 0.010721426 0.084057287 0.007863501 0.005632444 0.015208595 0.001503856 0.004530022 0.002979538 -0.002421622 0.001425051 0.013303150 -0.009998697 -0.007453354 -0.005544584 -0.003415121 0.007648332 0.005884036 0.010071068 0.001385410 0.012686335 -0.003550065 -0.005559427 0.015408510 0.001180312 -0.008847644 -0.002699673 -0.003355987 0.001904386 -0.008244023 -0.013647653 0.000294779 -0.007836085 -0.018932863 0.000392195 -0.000580301 0.004772582 -0.013407307 -0.008117310 0.000465268 -0.001177176 -0.006435863 -0.001860201 -0.011393448 0.004025363 -0.000748369 -0.008823891 -0.079937238 -0.005729367 0.003729140 -0.011706056 0.001073749 -0.005221441 -0.006906807 0.006019506 -0.002550855 0.008466741 -0.005374263 0.002702358 -0.002422622 0.001911564 0.000506812 0.003464961 -0.002275205 0.006255253 -0.003815245 -0.000074980 0.012766789 -0.000830880 -0.000576390 -0.005024739 0.005942109 0.012380159 -0.002091086 -0.001743041 -0.010784157 0.002015442 0.006346750 -0.002210717 -0.006534968 -0.001389652 0.008852579 0.006869718 -0.008563820 0.002382562 0.002294693 -0.001539035 -0.002472383 -0.001763370 0.001724155 0.001191115 -0.000275081 -0.001068553 0.001194731 -0.006848434 0.001683406 0.004098523 -0.003009080 -0.002350700 0.004564802 -0.000292995 -0.000519802 0.001036587 -0.001983964 0.000183928 -0.000045308 0.003061504 -0.003167494 0.002671073 0.003179928 0.002077290 -0.003294284 0.001293080 0.006452027 -0.003675875 0.001792946 -0.012044137 -0.002570896 0.002851367 0.003097457 0.000957765 -0.000027249 -0.003427088 0.002779209 0.001206675 0.000639190 -0.004139410 0.084057287 0.012314337 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1307.45451564583 -1307.45456494624 -0.000049300413 -1307.45456328196 0.000001664285 -1307.45456555894 -0.000002276981 -1307.45456561464 -0.000000055704 -1307.45456566112 -0.000000046477 -1307.45456566513 -0.000000004012 -1307.45456566550 -0.000000000364 -1307.45456566548 0.000000000019 -1307.45456567 9 1.301525624217e+03 -8.146146940504e+03 2.991234323290e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 306930 IEndB= 306930 NGot= 402653184 MDV= 402458067 LenX= 402458067 LenY= 402362762 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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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 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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 1.13242 0.85927 0.94566 0.94273 1.13091 1.06593 1.20261 0.33087 0.27526 0.40698 1.13233 0.85946 0.94317 0.92212 1.13323 1.01940 1.28995 0.40867 0.25228 0.48658 1.13235 0.85947 0.94384 0.91634 1.32960 1.08097 1.02777 0.53303 0.37530 0.25121 1.13230 0.85958 0.93809 0.91406 1.19453 1.14846 1.10540 0.44301 0.42836 0.32850 1.13253 0.85915 0.97618 0.86126 1.32690 1.04128 1.00066 0.44127 0.21972 0.36308 1.15920 0.83094 0.82314 0.72811 0.96540 0.96523 1.15570 0.09001 0.10605 0.42428 1.15981 0.83020 0.88880 0.78704 0.95196 1.08263 0.87083 0.00281 0.18472 0.27160 1.15905 0.83115 0.82040 0.74247 0.95382 1.02440 1.16886 0.09549 0.21970 0.45141 1.15967 0.83044 0.87807 0.71357 1.06281 0.96458 0.92851 0.21109 -0.01629 0.31376 1.15907 0.83135 0.81892 0.73861 0.95357 1.00615 1.19395 0.20703 0.20840 0.52244 1.17448 0.81397 0.75045 0.60604 0.87247 0.78137 0.86910 0.14881 0.00787 0.09762 1.17444 0.81400 0.74262 0.56967 0.78888 0.84108 0.92314 0.02461 0.04016 0.20766 1.17443 0.81398 0.73919 0.59577 0.92217 0.76246 0.86802 0.19105 0.10367 0.12010 1.17445 0.81399 0.74758 0.53452 0.90972 0.79895 0.84441 0.05099 0.06232 0.05362 1.17440 0.81415 0.74417 0.63861 0.81294 0.83547 0.94096 0.08267 0.12214 0.20947 1.17422 0.81407 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0.50949 0.23942 0.51008 0.22446 0.51122 0.25699 0.47113 0.15982 0.48211 0.14706 0.46730 0.12819 0.48326 0.14684 0.51896 0.20277 0.51033 0.20970 0.51684 0.25150 0.51560 0.25288 0.48587 0.17103 0.48921 0.18336 0.50729 0.25941 0.51151 0.26503 0.50764 0.26140 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 O O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.292649 -0.447187 -0.449873 -0.492285 -0.222042 -0.248063 -0.030399 -0.466758 -0.046216 -0.639498 -0.122179 -0.126258 -0.290834 0.009444 -0.375004 0.338800 0.089192 -0.175123 0.315398 -0.012166 0.118969 -0.348668 -0.366844 -0.481456 -0.366277 0.450663 -0.809947 0.317298 0.271455 0.256222 0.251083 0.265460 0.231784 0.369058 0.370826 0.404510 0.369904 0.278271 0.279966 0.231655 0.231515 0.343109 0.327423 0.233299 0.223460 0.230960 0.00000 -6.39696504e-01 -6.06528161e+00 6.35571230e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.6259 -15.4164 1.6155 15.5859 -128.2535 -175.0661 -150.7253 38.4660 -2.6912 -16.9411 23.0948 -23.7178 0.6230 38.4660 -2.6912 -16.9411 -33.0549 -186.7190 47.0989 37.5036 -58.8424 -14.1743 -20.1016 -24.2761 4.4862 11.6577 -7443.0197 -5379.1649 -480.2143 -12.6838 104.9745 162.4047 -50.7003 117.2027 24.0526 -2269.3073 -1604.9381 -760.9666 -78.7171 48.1195 -80.2361 0 -1307.4545657 9.516E-9 4.661E-5 17.1704323,-17.6336305,0.4631982,28.5985426,-2.0008186,-12.5953263 C01 [X(C17H19N5O5)] -0.6396965 -6.0652816 0.6355712 @ -0.000073237 -0.000084055 -0.000057818 -0.000003706 0.000014666 -0.000009686 -0.000008466 0.000095782 -0.000042808 -0.000037012 0.000025627 0.000041316 0.000025115 -0.000120478 -0.000010091 0.000113649 -0.000032476 -0.000078130 -0.000107731 -0.000024309 -0.000051558 -0.000150981 0.000004248 0.000028714 0.000083123 0.000005253 0.000011671 -0.000011299 0.000041668 -0.000032062 0.000027222 0.000066421 0.000129711 0.000039167 0.000000551 0.000022519 -0.000072598 -0.000041670 0.000118246 0.000037311 0.000009292 -0.000078711 0.000038247 -0.000027367 -0.000035946 -0.000013189 0.000044914 0.000000907 0.000010012 0.000041064 0.000060908 0.000171120 -0.000069348 0.000028516 -0.000013933 0.000010704 0.000015771 -0.000175851 0.000174700 0.000004441 0.000033629 -0.000010746 -0.000042849 -0.000010501 -0.000019588 -0.000010624 0.000017850 0.000007271 -0.000023162 -0.000013480 -0.000012255 -0.000011019 -0.000009955 0.000005433 0.000014535 0.000020205 0.000003625 0.000004905 -0.000020581 0.000003316 0.000009397 0.000011999 -0.000021680 -0.000009396 0.000038261 0.000023319 -0.000031444 0.000013908 0.000002544 -0.000014479 0.000007588 0.000001058 0.000002693 -0.000030003 -0.000005670 0.000009269 0.000019785 -0.000011472 0.000006594 0.000004497 -0.000030008 0.000043506 -0.000003704 -0.000037823 -0.000010686 0.000055628 0.000006641 -0.000011797 -0.000024336 0.000016663 -0.000004662 -0.000016204 0.000000221 -0.000010054 -0.000007418 -0.000005776 -0.000001772 0.000002597 0.000002241 -0.000003218 0.000005023 -0.000000403 0.000006740 0.000008298 -0.000018375 0.000011474 0.000003363 -0.000026057 0.000026993 0.000003272 0.000007486 -0.000019752 0.000006057 0.000004066 0.000012342 0.000007261 -0.000019217 -0.000009445 354.2123999999998 AuxInfo=1/0/N:27,24,25,22,23,15,26,19,14,18,13,12,17,16,20,11,21,10,7,8,9,6,4,3,2,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,13.3,14.3,15.3,17.3,19.2,21.2,26.1/rA:46OOOOO1NN2NN2NCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s2s11;s3s12;s1s13;s4s14;s6s8;s6s7;s7s16;s17;s5s9s18;s8s9s10;s19;s19;s22;s23;s24s25;s26;s11;s12;s13;s14;s15;s15;s2;s3;s8;s4;s22;s23;s24;s25;s10;s10;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000187025 EM64L-G09RevD.01 12-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C17H19N5O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.2123999999998 0 1 AuxInfo=1/0/N:27,24,25,22,23,15,26,19,14,18,13,12,17,16,20,11,21,10,7,8,9,6,4,3,2,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,13.3,14.3,15.3,17.3,19.2,21.2,26.1/rA:46OOOOO1NN2NN2NCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s2s11;s3s12;s1s13;s4s14;s6s8;s6s7;s7s16;s17;s5s9s18;s8s9s10;s19;s19;s22;s23;s24s25;s26;s11;s12;s13;s14;s15;s15;s2;s3;s8;s4;s22;s23;s24;s25;s10;s10;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26809.inp" -scrdir="/scratch/" chk=000187025-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 000187025 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 16 16 14 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000424 0.000083 0.161941 0.025559 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.163494e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2545.9325145161 308 724 308 98 98 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 0 354.2123999999998 AuxInfo=1/0/N:27,24,25,22,23,15,26,19,14,18,13,12,17,16,20,11,21,10,7,8,9,6,4,3,2,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,13.3,14.3,15.3,17.3,19.2,21.2,26.1/rA:46OOOOO1NN2NN2NCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s2s11;s3s12;s1s13;s4s14;s6s8;s6s7;s7s16;s17;s5s9s18;s8s9s10;s19;s19;s22;s23;s24s25;s26;s11;s12;s13;s14;s15;s15;s2;s3;s8;s4;s22;s23;s24;s25;s10;s10;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.242963 0.000000 3.648977 2.712204 0.000000 2.953659 5.274864 3.891731 0.000000 6.507337 8.167652 8.675877 6.970867 0.000000 2.394681 3.650345 4.789406 4.459476 4.689521 0.000000 4.605764 5.601326 6.874347 6.274320 3.097976 2.292784 0.000000 2.858636 5.242882 5.064962 2.881634 4.164106 2.518110 3.607938 0.000000 5.204610 7.403274 7.298463 4.899805 2.353475 4.156526 3.800253 2.429135 0.000000 4.782678 7.349087 6.512432 3.241523 4.705691 4.860179 5.508231 2.352157 2.352244 0.000000 1.485127 2.434470 3.722978 4.074698 6.113860 1.464165 3.705268 3.173992 5.288818 5.442812 0.000000 2.431836 1.459893 2.506638 4.223284 6.877770 2.548508 4.583458 3.865427 5.994062 5.971683 1.561330 0.000000 2.376707 2.458240 1.468563 3.024880 7.308493 3.405226 5.529112 3.662646 5.948864 5.336932 2.456405 1.554887 0.000000 1.483110 3.019326 2.449213 2.494654 7.563095 3.537787 5.799896 3.612334 6.040034 5.180437 2.414241 2.408517 1.542078 0.000000 2.434010 4.520849 3.275739 1.482243 7.893095 4.542243 6.655014 3.735563 6.017520 4.603080 3.708874 3.819749 2.622810 1.528550 0.000000 2.874859 4.763425 5.272492 3.995602 3.679568 1.396149 2.291432 1.382045 2.777624 3.599438 2.563275 3.450616 3.824704 3.932372 4.517648 0.000000 3.738805 4.374864 5.954017 5.877746 4.365144 1.444353 1.346887 3.625944 4.592648 5.846640 2.603844 3.524329 4.667852 4.910626 5.978099 2.263063 0.000000 4.207005 5.799531 6.527885 5.281205 2.432266 2.258352 1.398663 2.444542 2.443918 4.134153 3.686763 4.550254 5.116842 5.324770 5.906024 1.405607 2.206557 0.000000 4.520734 4.335958 6.454835 7.011330 5.570331 2.604671 2.480424 5.024088 6.048054 7.292047 3.202506 3.950604 5.355904 5.614269 6.872508 3.696305 1.473035 3.628207 0.000000 5.308494 7.137949 7.520556 5.727198 1.261398 3.663805 2.606464 2.903662 1.437820 3.689177 5.025406 5.805417 6.131314 6.330176 6.631736 2.505571 3.657422 1.478992 5.028381 0.000000 4.213129 6.620003 6.250118 3.581403 3.557568 3.717811 4.128969 1.410199 1.324473 1.387578 4.560405 5.212008 4.923266 4.898353 4.735657 2.362464 4.550727 2.748387 6.015497 2.417438 0.000000 4.600311 3.466170 5.918061 7.225134 6.842900 3.207755 3.765080 5.712724 7.094275 8.055515 3.189254 3.541730 5.073823 5.426630 6.849540 4.515066 2.575620 4.757651 1.422481 6.205053 6.873499 0.000000 5.763572 5.705407 7.881931 8.241616 5.709793 3.803774 2.891156 6.035803 6.649787 8.176740 4.548186 5.377541 6.767701 6.954978 8.155267 4.670813 2.465344 4.237401 1.427171 5.449910 6.845176 2.441538 0.000000 5.847915 4.346792 6.967132 8.559266 7.980688 4.600933 4.914919 7.114467 8.427894 9.456064 4.497039 4.752720 6.289683 6.614061 8.074743 5.900300 3.849272 6.040557 2.461800 7.456971 8.261595 1.413085 2.808277 0.000000 6.793235 6.268544 8.684482 9.423357 7.032333 5.028209 4.281124 7.369234 8.052673 9.552483 5.536069 6.231020 7.709681 7.906459 9.198603 6.014238 3.772991 5.636326 2.463997 6.838455 8.231763 2.816490 1.404101 2.426922 0.000000 6.856096 5.719421 8.308432 9.593132 8.095215 5.383625 5.155606 7.868487 8.879845 10.158594 5.543751 5.999144 7.531798 7.784298 9.189136 6.565722 4.347908 6.440102 2.878301 7.761606 8.891273 2.469857 2.464005 1.415256 1.422314 0.000000 8.228443 6.839699 9.498345 11.015473 9.506176 6.882652 6.634115 9.377097 10.382650 11.672521 6.944558 7.311784 8.845822 9.090763 10.524850 8.081519 5.865147 7.941356 4.396137 9.237331 10.408120 3.865468 3.853899 2.560254 2.557715 1.517854 0.000000 2.123648 2.410020 4.335250 4.992213 6.720245 2.098045 4.017948 4.136450 6.130680 6.406824 1.101849 2.186818 3.281768 3.057002 4.412085 3.380434 2.752871 4.305127 2.860204 5.720263 5.489463 2.613733 4.127422 3.757510 4.925272 4.800344 6.129458 0.000000 3.301554 2.123388 3.051539 4.796977 6.462571 2.624438 4.228047 3.995472 5.816282 6.084790 2.222005 1.106116 2.236062 3.380747 4.664033 3.420657 3.306640 4.281244 3.740532 5.493770 5.211812 3.406498 5.129093 4.626371 5.997396 5.818822 7.145938 2.851787 0.000000 2.789911 3.395951 2.143671 2.606847 6.670754 3.419437 5.309802 3.063939 5.182922 4.512222 2.915422 2.200739 1.107249 2.199988 2.787034 3.447023 4.691890 4.683035 5.611349 5.498469 4.159362 5.553953 6.979430 6.856345 8.042876 8.019490 9.399657 3.922780 2.461269 0.000000 2.135076 2.811196 2.544528 3.439813 8.516761 4.221444 6.513069 4.663576 7.091250 6.253021 2.877441 2.772541 2.171881 1.109732 2.161503 4.845433 5.478200 6.203870 5.936067 7.303198 5.971631 5.524327 7.264795 6.550549 8.062902 7.772802 8.967387 3.161962 3.849519 3.091525 0.000000 2.591647 5.106570 4.247759 2.072010 8.093308 4.836914 6.884342 4.039117 6.222043 4.791537 4.045106 4.497603 3.534285 2.158039 1.101647 4.804206 6.226040 6.146123 7.096884 6.846980 4.964522 7.149365 8.288021 8.332608 9.319599 9.364285 10.680180 4.585069 5.408652 3.761744 2.541418 0.000000 3.395593 4.869691 3.131463 2.141243 8.875802 5.496493 7.646503 4.715615 6.950294 5.377634 4.550498 4.365058 2.990952 2.168803 1.105580 5.520040 6.925600 6.910901 7.749748 7.616492 5.650596 7.587623 9.075900 8.758264 10.064380 9.947581 11.233546 5.204639 5.201952 3.216184 2.437775 1.800649 0.000000 3.741042 0.997403 2.095429 5.306998 8.867804 4.454162 6.454396 5.722987 7.943617 7.660757 3.213653 1.999069 2.409518 3.104296 4.478141 5.430911 5.280869 6.538110 5.307530 7.803775 7.072009 4.415154 6.682045 5.216035 7.224364 6.613190 7.661064 3.320444 2.603902 3.392833 2.769479 5.171518 4.599512 0.000000 4.393873 3.253836 0.990104 4.332883 8.746606 5.190506 7.099019 5.360946 7.418617 6.689367 4.313228 2.942498 2.036493 3.293675 3.992115 5.573328 6.273351 6.733499 6.800466 7.642573 6.437691 6.277935 8.217766 7.321407 9.026546 8.657184 9.841347 4.997231 3.146477 2.303262 3.519967 5.033074 3.806594 2.614454 0.000000 2.298427 4.898615 4.406230 1.901208 5.191222 2.862588 4.424521 1.031073 3.338203 2.531566 3.020572 3.600206 3.064024 2.787680 2.717541 2.135239 4.185956 3.392835 5.464302 3.931270 2.124822 5.948113 6.590082 7.337045 7.858348 8.213973 9.694835 4.005792 3.964178 2.546391 3.862236 3.062474 3.699327 5.260100 4.801619 0.000000 3.683782 5.516136 3.706434 0.988023 7.327577 5.003854 6.764095 3.389867 5.233554 3.493135 4.623923 4.462520 3.098885 2.973707 2.048183 4.512458 6.398865 5.748217 7.533068 6.114554 3.953046 7.683811 8.804731 9.020324 9.981631 10.107111 11.524741 5.596536 4.911812 2.498187 3.876431 2.851325 2.272292 5.409205 3.955627 2.528844 0.000000 4.037342 2.400741 4.880896 6.561494 7.123447 3.025103 4.150432 5.402735 7.055792 7.739745 2.619530 2.609773 4.154838 4.625873 6.104825 4.368594 2.875089 4.889043 2.207797 6.343596 6.661778 1.093478 3.452502 2.147324 3.907922 3.434797 4.707057 2.158059 2.553098 4.729048 4.675454 6.508044 6.749985 3.332236 5.242303 5.489208 6.948901 0.000000 6.083132 6.482148 8.453582 8.360984 4.959213 4.002549 2.525040 5.916107 6.151924 7.880970 5.003536 5.958167 7.232473 7.368780 8.433222 4.569631 2.619458 3.856155 2.167505 4.869566 6.526059 3.425540 1.094249 3.902342 2.180523 3.459345 4.737030 4.731491 5.683932 7.308598 7.795698 8.517336 9.415701 7.454024 8.772825 6.593213 8.946630 4.354751 0.000000 6.226503 4.211567 6.879488 8.913094 8.942697 5.288890 5.875602 7.764304 9.252476 10.114650 4.922967 4.926138 6.421633 6.789177 8.295963 6.636840 4.737142 6.920272 3.446437 8.358265 8.984251 2.166966 3.904756 1.096603 3.425751 2.175201 2.769407 4.148637 4.859792 7.101379 6.575085 8.595691 8.865987 4.954549 7.226430 7.875413 9.323538 2.444758 4.998704 0.000000 7.754491 7.363399 9.768101 10.356125 7.388333 5.945569 4.913273 8.180434 8.637974 10.277953 6.548403 7.302180 8.763992 8.924587 10.175184 6.819784 4.628723 6.284582 3.451116 7.356122 8.938041 3.913485 2.163440 3.424877 1.097061 2.181585 2.761751 5.943993 7.049942 9.059898 9.095795 10.247987 11.070886 8.320468 10.104904 8.730055 10.937406 5.004818 2.505000 4.338732 0.000000 5.776833 8.343000 7.475649 4.164151 4.759618 5.725642 6.092208 3.265756 2.511065 1.017098 6.408807 6.949883 6.329029 6.191602 5.551047 4.400134 6.593317 4.695670 8.058099 3.946322 2.047728 8.905964 8.846256 10.298385 10.240310 10.931104 12.446768 7.356892 7.002521 5.465720 7.259427 5.689932 6.278500 8.658072 7.602987 3.541424 4.338058 8.645532 8.452629 10.998989 10.904474 0.000000 4.422473 7.101379 6.061609 2.457590 5.603589 5.002864 6.023839 2.547729 3.268562 1.019068 5.316285 5.805424 4.974060 4.634842 3.827230 3.911782 6.157791 4.713996 7.546075 4.510561 2.105548 8.178511 8.525972 9.574306 9.865079 10.366665 11.865443 6.268668 6.080144 4.233724 5.663662 3.968425 4.540360 7.331570 6.318371 2.300415 2.765497 7.768550 8.327348 10.156829 10.644681 1.767790 0.000000 9.009488 7.564456 10.160787 11.708124 9.671856 7.466336 6.953624 9.921910 10.745367 12.182497 7.663527 7.956273 9.508569 9.873063 11.309427 8.588694 6.337455 8.308717 4.906590 9.525164 10.877687 4.501948 4.218677 3.278732 2.892485 2.178143 1.106643 6.939585 7.654636 9.984832 9.817150 11.518223 12.027024 8.368300 10.418903 10.317077 12.174663 5.360300 4.988575 3.513640 2.842256 12.915666 12.448241 0.000000 8.362178 6.615658 9.296099 11.153612 10.248762 7.238931 7.284465 9.756754 10.959022 12.090962 7.092394 7.290791 8.801983 9.075235 10.551336 8.517916 6.377537 8.529943 4.913505 9.886302 10.874958 4.081847 4.643535 2.670858 3.476881 2.180368 1.103544 6.238843 7.174655 9.446541 8.838847 10.742242 11.171769 7.347907 9.638408 9.978001 11.625396 4.721659 5.615520 2.418889 3.832346 12.915151 12.212306 1.785449 0.000000 8.608089 7.497303 10.176549 11.466949 9.882754 7.357322 7.067012 9.817624 10.785298 12.081260 7.426594 7.965936 9.467624 9.554283 10.940628 8.531814 6.339555 8.369239 4.903810 9.638943 10.825505 4.525181 4.200097 3.308761 2.867357 2.178686 1.106286 6.540227 7.900731 10.044453 9.398589 10.989652 11.683063 8.345608 10.594464 10.130981 12.047128 5.409777 4.965121 3.567882 2.796199 12.839035 12.261018 1.778352 1.785818 0.000000 C17H19N5O5 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 0 354.2123999999998 AuxInfo=1/0/N:27,24,25,22,23,15,26,19,14,18,13,12,17,16,20,11,21,10,7,8,9,6,4,3,2,5,1/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,7.3,8.3,10.3,13.3,14.3,15.3,17.3,19.2,21.2,26.1/rA:46OOOOO1NN2NN2NCCCCCC3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1s6;s2s11;s3s12;s1s13;s4s14;s6s8;s6s7;s7s16;s17;s5s9s18;s8s9s10;s19;s19;s22;s23;s24s25;s26;s11;s12;s13;s14;s15;s15;s2;s3;s8;s4;s22;s23;s24;s25;s10;s10;s27;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2462139 0.1417389 0.0951266 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= 16766 LenP2D= 51849. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 308 RedAO= T EigKep= 6.72D-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= 297 297 297 298 298 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1306.95011663491 -1306.07613943462 0.873977200291 -1307.06517449419 -0.989035059567 -1307.37342593844 -0.308251444250 -1307.42013531656 -0.046709378125 -1307.45055966935 -0.030424352785 -1307.45366055018 -0.003100880831 -1307.45424779904 -0.000587248858 -1307.45431901351 -0.000071214477 -1307.45432766931 -0.000008655799 -1307.45448952010 -0.000161850786 -1307.45449613724 -0.000006617141 -1307.45449279275 0.000003344494 -1307.45449692991 -0.000004137162 -1307.45449703572 -0.000000105812 -1307.45449703965 -0.000000003929 -1307.45449703991 -0.000000000256 -1307.45449704000 -0.000000000095 -1307.45449703998 0.000000000022 -1307.45449704 19 1.301525851513e+03 -8.146147307277e+03 2.991234444208e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 307438 IEndB= 307438 NGot= 402653184 MDV= 402457559 LenX= 402457559 LenY= 402362254 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= 402652412 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= 2.06D-14 1.00D-09 XBig12= 8.05D+02 1.99D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 2.06D-14 1.00D-09 XBig12= 2.80D+02 2.00D+00. 138 vectors produced by pass 2 Test12= 2.06D-14 1.00D-09 XBig12= 1.51D+00 7.33D-02. 138 vectors produced by pass 3 Test12= 2.06D-14 1.00D-09 XBig12= 9.97D-04 2.03D-03. 112 vectors produced by pass 4 Test12= 2.06D-14 1.00D-09 XBig12= 2.87D-07 3.93D-05. 19 vectors produced by pass 5 Test12= 2.06D-14 1.00D-09 XBig12= 3.51D-11 4.36D-07. 2 vectors produced by pass 6 Test12= 2.06D-14 1.00D-09 XBig12= 6.66D-15 6.57D-09. InvSVY: IOpt=1 It= 1 EMax= 1.10D-14 Solved reduced A of dimension 685 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 257.74 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.597 -20.194 268.306 -4.427 3.689 130.323 625.211 -24.596 556.878 -7.791 21.291 222.020 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9895.300S 2017-10-13T00:21:57.000+02:00 -18.83539 -18.83061 -18.81523 -18.79692 -18.69678 -14.07503 -14.05038 -14.01875 -13.98556 -13.96543 -10.02755 -10.01547 -10.01496 -10.00296 -10.00156 -9.99888 -9.98701 -9.96966 -9.96671 -9.92111 -9.91794 -9.91373 -9.90500 -9.90108 -9.89836 -9.89743 -9.89073 -1.01510 -0.99668 -0.98842 -0.96336 -0.95227 -0.92033 -0.89872 -0.83772 -0.82500 -0.79199 -0.77840 -0.75732 -0.73380 -0.71775 -0.68291 -0.67176 -0.66559 -0.62778 -0.60784 -0.59559 -0.58392 -0.57736 -0.56390 -0.54638 -0.53983 -0.52200 -0.52043 -0.51912 -0.50868 -0.49730 -0.48380 -0.47009 -0.45865 -0.45508 -0.45248 -0.44202 -0.42955 -0.42916 -0.41765 -0.41318 -0.40869 -0.40223 -0.39734 -0.38802 -0.37119 -0.36940 -0.36597 -0.36273 -0.35437 -0.34812 -0.33697 -0.33379 -0.32502 -0.31853 -0.31639 -0.31489 -0.30559 -0.30106 -0.29236 -0.29103 -0.27688 -0.26621 -0.25977 -0.24088 -0.22472 -0.22314 -0.21292 -0.20103 -0.19706 -0.17210 -0.16343 -0.06005 -0.04410 -0.03497 -0.03174 -0.02431 -0.01041 0.01545 0.01940 0.03413 0.03783 0.05118 0.06282 0.06753 0.07568 0.09043 0.09411 0.09671 0.10178 0.10298 0.10408 0.10832 0.11722 0.11941 0.12270 0.12964 0.13705 0.13986 0.14430 0.14736 0.15520 0.15667 0.16170 0.16813 0.17402 0.17528 0.18135 0.18276 0.18720 0.20001 0.20552 0.20817 0.21693 0.22338 0.23158 0.23653 0.24173 0.24989 0.25239 0.25812 0.25944 0.27222 0.27979 0.28270 0.28726 0.28925 0.29816 0.30153 0.30330 0.31221 0.31416 0.32217 0.32742 0.32848 0.33769 0.33837 0.34206 0.35076 0.35496 0.35715 0.36474 0.37231 0.37400 0.38299 0.38542 0.38634 0.39259 0.39883 0.40267 0.41553 0.41913 0.42294 0.42916 0.43477 0.43653 0.43979 0.44768 0.45227 0.45680 0.46135 0.47591 0.48244 0.49426 0.50636 0.51339 0.51999 0.52926 0.54131 0.54864 0.55241 0.55913 0.57044 0.57900 0.58209 0.60609 0.61158 0.62680 0.64407 0.64901 0.66018 0.67331 0.67593 0.68060 0.68803 0.69690 0.69957 0.71530 0.72101 0.73282 0.74640 0.75920 0.76550 0.78066 0.78659 0.79854 0.80366 0.81264 0.82149 0.83023 0.84492 0.84974 0.85779 0.87214 0.88519 0.89636 0.89919 0.90858 0.91699 0.93551 0.94346 0.95463 0.96154 0.97044 0.98419 0.99291 0.99806 1.00727 1.01488 1.02611 1.04252 1.04614 1.05226 1.05748 1.07219 1.08002 1.08472 1.09518 1.10038 1.10859 1.11312 1.14194 1.15167 1.16451 1.20430 1.21760 1.22716 1.26881 1.27402 1.29970 1.30822 1.33355 1.34905 1.37326 1.43623 1.44989 1.47318 1.49538 1.52705 1.57940 1.64981 1.67976 1.73929 1.76301 1.78950 22.30808 22.38865 22.42424 22.44990 22.48547 22.52979 22.53420 22.56176 22.57626 22.58446 22.59248 22.60260 22.65539 22.70197 22.71395 22.72801 22.80063 31.45907 31.50280 31.51642 31.55674 31.59866 41.41871 41.45235 41.50020 41.53262 41.61056 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 O O N N N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.292642 -0.447213 -0.449952 -0.492323 -0.222066 -0.247930 -0.030432 -0.466678 -0.046192 -0.639503 -0.122294 -0.126073 -0.290734 0.009477 -0.374821 0.338441 0.089395 -0.175150 0.315412 -0.012142 0.119081 -0.348837 -0.366791 -0.481434 -0.366233 0.450526 -0.809864 0.317350 0.271440 0.256203 0.251047 0.265412 0.231750 0.369038 0.370808 0.404450 0.369886 0.278321 0.279927 0.231644 0.231512 0.343109 0.327404 0.233287 0.223442 0.230942 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 O O N N N N N C C C C C C C C C C C C C C C C C -0.292642 -0.078174 -0.079144 -0.122438 -0.222066 -0.247930 -0.030432 -0.062228 -0.046192 0.031010 0.195056 0.145366 -0.034530 0.260525 0.122341 0.338441 0.089395 -0.175150 0.315412 -0.012142 0.119081 -0.070516 -0.086864 -0.249790 -0.134721 0.450526 -0.122194 0.00000 -1.96741721e+00 -5.80279681e+00 2.42555688e-01 3.74596796e+02 -2.01941694e+01 2.68305615e+02 -4.42685887e+00 3.68860931e+00 1.30322773e+02 -10.6095 -5.7415 -0.0010 -0.0009 -0.0007 6.7482 25.4833 35.9485 39.2625 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 24.9194 35.8774 39.2550 48.9473 60.2331 70.9211 74.0613 108.3668 121.1788 129.7247 143.0704 146.9050 182.1119 196.6360 209.8409 224.0058 232.1875 242.7275 261.5487 272.6965 281.1822 295.5928 309.9766 312.0766 340.4334 342.9866 351.6317 376.0276 413.0501 424.5827 434.9433 485.4631 487.0144 503.0257 526.1101 529.6378 543.4094 545.8072 592.0025 597.7518 631.3723 634.7732 647.2219 658.0791 681.5333 692.6625 700.3663 724.8042 732.1740 767.1140 780.5744 785.9182 813.2352 829.1424 835.3179 838.3368 856.8707 864.5296 910.0714 932.4196 957.1917 960.2856 979.2483 984.7360 989.6591 994.5859 1001.8572 1010.0303 1020.3635 1026.7900 1047.6280 1055.5969 1065.0890 1093.7251 1105.1264 1133.5328 1157.4971 1163.2777 1173.0120 1204.5628 1209.6389 1230.8405 1243.2524 1260.8122 1265.2596 1278.2619 1281.6038 1305.0039 1316.8661 1319.0610 1322.1616 1329.5878 1340.5352 1345.6478 1357.2629 1358.5109 1372.1473 1397.6306 1399.3581 1405.7929 1415.7671 1448.1711 1459.4426 1469.2006 1474.2949 1521.3309 1523.3948 1534.1156 1577.2771 1601.4538 1618.2802 1624.5331 1640.9648 2975.2253 2989.5509 3008.6788 3023.3236 3025.1297 3053.0038 3065.4390 3083.6311 3106.2036 3122.8949 3126.3351 3165.1171 3169.8176 3362.9341 3460.9120 3528.5023 3577.8430 3600.0823 3689.6935 3.9977 1.1404 4.7573 5.3154 5.4260 4.8961 6.1106 5.7467 5.3307 4.5847 7.1787 5.8631 5.5965 7.2814 3.5951 5.4870 6.2298 5.7303 5.2306 5.1270 3.3129 3.9983 1.5081 1.2494 3.5818 3.7988 3.4609 4.8284 3.0058 3.4234 1.1399 7.7287 4.7622 2.8868 1.1886 1.6473 4.2316 3.2949 6.4712 4.9638 5.9375 6.8904 10.6467 5.3646 6.5293 6.3826 7.9197 5.6393 3.3562 2.8773 1.7835 5.1353 4.6566 1.6828 3.8967 2.5303 1.4057 3.6053 4.5507 3.4940 6.5322 1.3569 3.6011 1.4545 1.6008 2.2622 2.3999 2.9523 3.5002 2.9074 1.5610 4.7432 4.9676 3.8334 1.9693 1.3791 1.2617 2.7271 1.1698 1.1718 1.3220 2.6834 4.8460 1.2000 2.3911 1.5509 1.5514 1.6813 1.3368 1.5410 1.2837 1.3244 2.1611 2.1943 2.6628 1.7910 1.4321 1.3224 3.6474 1.6116 3.5317 1.0764 3.2149 1.0499 1.1788 3.9951 3.9316 4.7196 5.4741 1.3342 9.6971 6.1993 4.2802 1.0372 1.0824 1.0855 1.0793 1.0720 1.0974 1.0868 1.0988 1.1045 1.0897 1.0898 1.0943 1.0938 1.0820 1.0647 1.0457 1.0668 1.0669 1.1043 0.0015 0.0009 0.0043 0.0075 0.0116 0.0145 0.0197 0.0398 0.0461 0.0455 0.0866 0.0746 0.1094 0.1659 0.0933 0.1622 0.1979 0.1989 0.2108 0.2246 0.1543 0.2058 0.0854 0.0717 0.2446 0.2633 0.2521 0.4022 0.3021 0.3636 0.1270 1.0732 0.6655 0.4304 0.1938 0.2723 0.7362 0.5783 1.3362 1.0450 1.3945 1.6358 2.6277 1.3688 1.7869 1.8042 2.2888 1.7455 1.0601 0.9976 0.6403 1.8688 1.8145 0.6816 1.6020 1.0478 0.6081 1.5876 2.2207 1.7898 3.5262 0.7372 2.0346 0.8310 0.9238 1.3184 1.4192 1.7745 2.1471 1.8060 1.0094 3.1140 3.3202 2.7018 1.4171 1.0440 0.9960 2.1743 0.9484 1.0017 1.1397 2.3952 4.4132 1.1239 2.2553 1.4931 1.5014 1.6871 1.3658 1.5797 1.3221 1.3795 2.2881 2.3411 2.8901 1.9475 1.5887 1.5220 4.2082 1.8765 4.1708 1.3300 4.0345 1.3352 1.5095 5.4479 5.3758 6.5445 8.0237 2.0161 14.9624 9.6395 6.7907 5.4096 5.6995 5.7896 5.8125 5.7801 6.0266 6.0169 6.1560 6.2788 6.2614 6.2757 6.4588 6.4755 7.2096 7.5141 7.6710 8.0457 8.1470 8.8573 4.4154 0.3316 4.0367 2.0612 1.0013 4.0723 8.4073 3.0451 1.3270 0.1997 5.4530 2.0751 4.6333 0.2699 2.2827 2.8147 4.6333 10.3009 6.5236 42.9575 29.6594 21.4377 37.1862 119.2158 5.9620 1.7988 0.9314 7.6782 0.1142 23.1340 107.4667 4.4135 14.5931 14.7573 209.2404 123.7016 9.6177 25.7198 0.5137 11.4002 10.8953 0.5878 5.4733 0.6540 12.5006 14.2478 12.4935 8.1622 11.2926 75.6821 52.4153 10.3233 2.1144 56.7172 9.2010 3.1691 14.4514 60.7782 47.8306 69.5502 44.5337 4.9972 56.8176 1.0839 1.4857 20.4439 79.0034 3.8260 38.2574 30.2373 13.1614 99.5034 36.6788 32.3545 12.3567 13.5858 69.8653 5.8382 12.8329 1.9076 9.2997 0.2841 36.3286 7.6878 11.5789 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