Gaussian 09 GINC-KIMIK2064 CBGUSER 000190763 EM64L-G09RevD.01 18-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 346.23169999999976 0 1 AuxInfo=1/0/N:22,17,27,25,20,24,13,12,18,21,14,26,11,9,23,10,15,16,19,8,7,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1,25.1/rA:44OOO1O1NN2NCC3C3C3CC3C3C3C3CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s5;s9;s5;s9s10;s12;s6s10s14;s3s5s11;s8;s1s11;s1s4s8;s14;s20;s17;s6s21;s21;s23;s7s24;s25s26;s12;s12;s13;s17;s17;s18;s18;s20;s22;s22;s22;s2;s24;s25;s27;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32271.inp" -scrdir="/scratch/" chk=000190763.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 000190763 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 14 17 17 17 18 18 20 20 21 21 22 22 22 23 24 24 25 25 26 27 18 19 8 39 16 19 10 12 16 15 23 26 43 44 9 17 19 11 13 13 15 16 18 14 28 29 30 15 20 22 31 32 33 34 21 35 23 24 36 37 38 25 26 40 27 41 27 42 1.4576 1.3696 1.4262 0.994 1.2178 1.2062 1.4107 1.5026 1.4317 1.3196 1.3919 1.402 1.0074 1.0078 1.5188 1.5427 1.5504 1.3723 1.4258 1.3671 1.4797 1.4606 1.4933 1.5043 1.1135 1.1138 1.0941 1.461 1.3608 1.5221 1.1083 1.1121 1.1067 1.1128 1.4413 1.0886 1.4303 1.4148 1.0991 1.0976 1.0974 1.4353 1.3934 1.0864 1.3675 1.0941 1.44 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 8 10 10 12 15 26 26 43 2 2 2 9 9 17 8 8 11 5 5 13 9 9 16 5 5 5 14 14 28 9 9 10 12 12 15 6 6 10 3 3 5 8 8 8 22 22 31 1 1 1 11 11 33 1 1 4 14 14 21 20 20 23 17 17 17 36 36 37 6 6 21 21 21 26 23 23 27 7 7 24 25 25 26 1 2 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 19 39 12 16 16 23 43 44 44 9 17 19 17 19 19 11 13 13 13 15 15 16 18 18 14 28 29 28 29 29 10 30 30 15 20 20 10 14 14 5 11 11 22 31 32 31 32 32 11 33 34 33 34 34 4 8 8 21 35 35 23 24 24 36 37 38 37 38 38 21 25 25 26 40 40 27 41 41 24 27 27 26 42 42 120.2839 110.0703 112.4067 123.4852 124.0885 116.4435 118.4001 118.246 113.9406 105.837 110.8746 107.838 110.8901 110.8573 110.4134 118.1063 120.0583 121.8333 120.9402 107.1757 131.8841 122.2374 121.194 116.5592 102.8717 110.0294 110.0872 113.2488 113.2267 107.3364 118.1224 120.0602 121.7932 109.4223 131.151 119.4266 127.4024 124.4769 108.1207 118.6395 127.9836 113.3735 112.99 109.6816 107.9468 110.3607 109.5378 106.0609 112.9134 106.2647 101.6872 112.4644 112.7901 110.0328 117.07 119.1895 123.7405 118.1314 122.5753 119.2934 118.5387 121.9571 119.5039 112.5064 111.7347 110.9543 107.2543 107.0876 107.008 122.9823 117.4994 119.5183 119.9709 119.0878 120.9367 120.3482 118.0425 121.6093 120.7378 118.6471 120.5245 120.1315 120.6559 119.2084 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 19 19 19 18 18 39 39 39 12 12 16 16 10 10 10 16 16 16 10 10 12 12 23 23 15 15 43 43 44 44 2 2 17 17 19 19 2 2 2 9 9 9 19 19 19 2 2 9 9 17 17 8 8 13 13 8 8 11 11 5 5 15 15 5 5 13 13 9 9 18 18 9 9 9 16 16 16 5 5 28 28 29 29 12 12 20 20 12 12 15 15 8 8 8 31 31 31 32 32 32 14 14 35 35 20 20 24 24 20 20 23 23 6 6 21 21 21 21 40 40 23 23 41 41 7 7 24 24 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 18 18 18 19 19 8 8 8 10 10 10 10 12 12 12 12 12 12 16 16 16 16 15 15 23 23 26 26 26 26 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 14 14 14 14 14 14 15 15 15 15 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 11 33 34 4 8 9 17 19 13 15 13 15 14 28 29 14 28 29 3 11 3 11 10 14 21 25 24 27 24 27 11 13 11 13 11 13 22 31 32 22 31 32 22 31 32 1 4 1 4 1 4 16 18 16 18 10 30 10 30 9 30 9 30 6 14 6 14 3 5 3 5 1 33 34 1 33 34 15 20 15 20 15 20 6 10 6 10 21 35 21 35 36 37 38 36 37 38 36 37 38 23 24 23 24 6 25 6 25 26 40 26 40 27 41 27 41 7 27 7 27 26 42 26 42 25 42 25 42 32.7593 -90.983 153.8825 179.2083 -0.7397 -164.0851 75.5928 -45.3955 -179.5269 0.5611 -1.0791 179.0088 -0.4117 -121.3603 120.5391 -178.8484 60.2029 -57.8976 -179.6901 0.9286 -1.4229 179.1958 179.8628 -0.1825 -0.0261 -179.9875 -162.7387 20.705 -18.2357 165.208 149.6425 -30.8741 -90.0455 89.438 32.9744 -147.5422 -61.8873 174.5289 59.3967 -179.1566 57.2596 -57.8725 57.5676 -66.0162 178.8517 -147.6428 32.4128 -32.2136 147.842 91.0812 -88.8632 179.1676 -1.9835 -0.3061 178.5427 -179.2521 2.5087 0.2115 -178.0276 0.4566 178.6635 -179.6562 -1.4493 179.4832 -0.4776 -0.4156 179.6237 -179.5573 -0.2463 1.5436 -179.1454 -31.8524 88.4002 -146.4437 147.059 -92.6884 32.4677 0.0957 -179.8548 118.8171 -61.1334 -118.6838 61.3657 -179.7355 0.2266 0.2217 -179.8162 179.9078 -0.0342 -0.0386 -179.9806 -56.5349 64.1834 -176.4856 66.6736 -172.6081 -53.2772 -176.9145 -56.1962 63.1348 -0.1498 179.6469 179.7941 -0.4091 0.1929 -179.8464 -179.6089 0.3517 179.6512 0.4237 -0.5539 -179.7815 179.7774 -0.1404 -0.1854 179.8968 -175.906 0.5855 3.307 179.7986 0.2123 179.4528 -179.8729 -0.6324 176.1474 -3.104 -0.4164 -179.6678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 264 264 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 44 44 44 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= 19306 NPrTT= 100299 LenC2= 15303 LenP2D= 47894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.53D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 264 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00197 0.00336 0.00520 0.00750 0.00904 0.01023 0.01073 0.01168 0.01300 0.01381 0.01387 0.01473 0.01555 0.01630 0.01645 0.01661 0.01683 0.01725 0.01790 0.01812 0.01863 0.01866 0.01992 0.02050 0.02080 0.02129 0.02165 0.02193 0.02280 0.03444 0.03972 0.04006 0.04835 0.04999 0.05366 0.05495 0.05721 0.07006 0.07098 0.07155 0.07358 0.08352 0.08441 0.08570 0.09136 0.11967 0.12149 0.12303 0.14190 0.15619 0.15948 0.15986 0.15999 0.16000 0.16000 0.16001 0.16008 0.16017 0.16061 0.16551 0.17867 0.21806 0.22472 0.22567 0.22837 0.23407 0.23661 0.23762 0.24004 0.24470 0.24815 0.24972 0.24993 0.25002 0.25018 0.25112 0.25253 0.26012 0.27898 0.28502 0.30066 0.30477 0.30667 0.31163 0.32155 0.32218 0.32270 0.32353 0.32450 0.32855 0.32954 0.33446 0.33856 0.33965 0.34068 0.34101 0.34341 0.34356 0.34954 0.35009 0.35266 0.35294 0.36141 0.36760 0.37691 0.38543 0.38994 0.39696 0.40644 0.41013 0.41926 0.42631 0.44930 0.45712 0.45839 0.46246 0.46383 0.47782 0.48929 0.50104 0.50383 0.51397 0.53272 0.58845 0.84133 1.02967 RFO step: Lambda=-5.29982453D-07. 1 2 3 0.00156246 0.00000248 0.00000000 0.00000286 0.00000191 0.00000191 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 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 D128 2.84152 2.60975 2.75378 1.88723 2.41477 2.36691 2.64264 2.81263 2.68025 2.54101 2.61628 2.62837 1.91992 1.92019 2.88550 2.96607 2.93292 2.64197 2.69631 2.62567 2.77343 2.75542 2.84339 2.86141 2.08924 2.08942 2.05895 2.72843 2.62091 2.91096 2.09124 2.09053 2.09201 2.07967 2.72284 2.07141 2.75841 2.68881 2.08798 2.08513 2.08747 2.70843 2.66577 2.07407 2.62537 2.06749 2.72849 2.07274 2.08129 1.86482 1.97303 2.18383 2.12625 2.02392 2.10933 2.11252 2.06130 1.92340 1.90013 1.88980 1.91896 1.90894 1.92240 2.04551 2.11294 2.12456 2.10532 1.86916 2.30870 2.13035 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1.99125 1.99158 1.86844 2.04861 2.11791 2.11639 1.90735 2.29444 2.08140 2.20562 2.18490 1.89267 2.10644 2.20318 1.97356 1.98387 1.91806 1.84261 1.92945 1.91831 1.86609 1.96039 1.86175 1.83409 1.97360 1.93481 1.89197 2.10357 2.06618 2.11342 2.06465 2.12864 2.08990 2.05875 2.13793 2.08650 1.95813 1.92837 1.92077 1.88787 1.88177 1.88474 2.15279 2.06401 2.06639 2.11170 2.07899 2.09249 2.11343 2.04922 2.12053 2.12430 2.07969 2.07919 2.10916 2.09697 2.07706 0.54638 -1.62521 2.65152 -3.03028 0.11680 -2.30976 1.86724 -0.22311 -3.13560 0.00317 -0.00778 3.13098 -0.00242 -2.12068 2.11546 -3.13075 1.03417 -1.01287 -3.13310 0.01173 -0.00643 3.13841 3.13864 -0.00083 0.00093 -3.14005 3.14119 -0.00063 0.00034 -3.14148 2.77546 -0.38661 -1.41315 1.70797 0.69990 -2.46217 -1.05086 3.05963 1.05300 3.12302 0.95032 -1.05632 1.01887 -1.15383 3.12272 -2.83601 0.31111 -0.73930 2.40781 1.37140 -1.76467 3.11177 -0.06036 -0.00920 3.10186 -3.10670 0.05988 0.01347 -3.10314 -0.00530 3.11133 3.13994 -0.02661 3.14085 -0.00257 -0.00403 3.13574 -3.14130 -0.00317 0.03001 -3.11505 -0.58280 1.52554 -2.62878 2.52960 -1.64524 0.48362 0.00071 3.14133 2.06539 -1.07716 -2.06219 1.07843 3.14088 0.00109 0.00012 -3.13967 -3.14003 0.00076 0.00052 3.14131 -1.12289 0.98529 3.06510 1.04366 -3.13134 -1.05154 3.09961 -1.07539 1.00441 -0.00041 3.14070 -3.14122 -0.00010 -0.00033 3.14064 -3.14146 -0.00049 -3.14009 0.00094 0.00102 -3.14114 3.14084 0.00048 -0.00016 -3.14052 3.14049 -0.00088 -0.00053 3.14128 0.00031 -3.14076 3.14061 -0.00046 -3.14117 -0.00009 0.00021 3.14128 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000258 0.000030 0.008149 0.001563 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.275246e-06 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 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 12 13 14 14 17 17 17 18 18 20 20 21 21 22 22 22 23 24 24 25 25 26 27 18 19 8 39 16 19 10 12 16 15 23 26 43 44 9 17 19 11 13 13 15 16 18 14 28 29 30 15 20 22 31 32 33 34 21 35 23 24 36 37 38 25 26 40 27 41 27 42 1.5037 1.381 1.4572 0.9987 1.2778 1.2525 1.3984 1.4884 1.4183 1.3446 1.3845 1.3909 1.016 1.0161 1.5269 1.5696 1.552 1.3981 1.4268 1.3894 1.4676 1.4581 1.5047 1.5142 1.1056 1.1057 1.0895 1.4438 1.3869 1.5404 1.1066 1.1063 1.107 1.1005 1.4409 1.0961 1.4597 1.4229 1.1049 1.1034 1.1046 1.4332 1.4107 1.0976 1.3893 1.0941 1.4439 1.0968 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-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 = -0.0001|-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 = -0.0001|-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 = 0.0|-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 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 18 8 10 10 12 15 26 26 43 2 2 2 9 9 17 8 8 11 5 5 13 9 9 16 5 5 5 14 14 28 9 9 10 12 12 15 6 6 10 3 3 5 8 8 8 22 22 31 1 1 1 11 11 33 1 1 4 14 14 21 20 20 23 17 17 17 36 36 37 6 6 21 21 21 26 23 23 27 7 7 24 25 25 26 1 2 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 19 39 12 16 16 23 43 44 44 9 17 19 17 19 19 11 13 13 13 15 15 16 18 18 14 28 29 28 29 29 10 30 30 15 20 20 10 14 14 5 11 11 22 31 32 31 32 32 11 33 34 33 34 34 4 8 8 21 35 35 23 24 24 36 37 38 37 38 38 21 25 25 26 40 40 27 41 41 24 27 27 26 42 42 119.2492 106.8461 113.0462 125.124 121.825 115.962 120.8556 121.0382 118.1041 110.2029 108.8694 108.2777 109.9484 109.3741 110.1454 117.1988 121.0624 121.7286 120.6259 107.0952 132.2787 122.0602 120.3722 117.5456 102.1335 109.7172 109.6185 114.0919 114.1056 107.0525 117.3788 121.3471 121.2583 109.283 131.4605 119.2565 126.3748 125.1834 108.4418 120.697 126.2266 113.0759 113.6632 109.878 105.6134 110.5356 109.9146 106.9155 112.3385 106.6685 105.093 113.0666 110.8548 108.3947 120.5223 118.3975 121.0796 118.2951 121.963 119.7419 117.9558 122.4949 119.5493 112.1988 110.4777 110.051 108.1706 107.8197 107.9868 123.3472 118.2573 118.3955 120.9934 119.1172 119.8894 121.0897 117.4071 121.5032 121.7183 119.1587 119.123 120.8491 120.1495 119.0014 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 19 19 19 18 18 39 39 39 12 12 16 16 10 10 10 16 16 16 10 10 12 12 23 23 15 15 43 43 44 44 2 2 17 17 19 19 2 2 2 9 9 9 19 19 19 2 2 9 9 17 17 8 8 13 13 8 8 11 11 5 5 15 15 5 5 13 13 9 9 18 18 9 9 9 16 16 16 5 5 28 28 29 29 12 12 20 20 12 12 15 15 8 8 8 31 31 31 32 32 32 14 14 35 35 20 20 24 24 20 20 23 23 6 6 21 21 21 21 40 40 23 23 41 41 7 7 24 1 1 1 1 1 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 20 20 20 20 21 21 21 21 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 18 18 18 19 19 8 8 8 10 10 10 10 12 12 12 12 12 12 16 16 16 16 15 15 23 23 26 26 26 26 9 9 9 9 9 9 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 11 11 11 11 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 18 18 18 18 18 18 14 14 14 14 14 14 15 15 15 15 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 11 33 34 4 8 9 17 19 13 15 13 15 14 28 29 14 28 29 3 11 3 11 10 14 21 25 24 27 24 27 11 13 11 13 11 13 22 31 32 22 31 32 22 31 32 1 4 1 4 1 4 16 18 16 18 10 30 10 30 9 30 9 30 6 14 6 14 3 5 3 5 1 33 34 1 33 34 15 20 15 20 15 20 6 10 6 10 21 35 21 35 36 37 38 36 37 38 36 37 38 23 24 23 24 6 25 6 25 26 40 26 40 27 41 27 41 7 27 7 27 26 42 26 42 25 42 25 31.2739 -93.1426 151.9014 -173.6767 6.6083 -132.5765 106.7625 -12.9856 -179.6681 0.1767 -0.4546 179.3901 -0.1398 -121.5112 121.2012 -179.3827 59.2459 -58.0416 -179.5396 0.7002 -0.3914 179.8484 179.8467 -0.0446 0.0518 -179.9157 179.7032 -0.3628 0.2427 -179.8233 158.9016 -22.2389 -81.0871 97.7724 39.9779 -141.1626 -60.287 175.2626 60.2832 178.8956 54.4452 -60.5342 58.2948 -66.1556 178.8651 -162.3096 17.9771 -42.199 138.0877 78.7464 -100.967 178.3143 -3.4347 -0.537 177.7139 -178.0053 3.4225 0.8021 -177.7702 -0.3252 178.2484 179.8753 -1.5511 179.9556 -0.1381 -0.225 179.6813 -179.9442 -0.1999 1.7577 -178.498 -33.3277 87.4721 -150.5724 145.0005 -94.1996 27.7558 0.0472 179.997 118.3512 -61.6991 -118.1452 61.8046 179.9603 0.0526 0.0034 -179.9043 -179.9142 0.0374 0.0314 179.9831 -64.2214 56.5705 175.7268 59.8739 -179.3343 -60.178 177.6601 -61.548 57.6083 -0.0237 179.959 -179.9764 0.0062 -0.0192 179.9482 -180.0024 -0.0349 -179.9129 0.0448 0.0695 -179.9728 179.9572 0.0317 -0.0119 -179.9375 179.8776 -0.0564 -0.0797 179.9863 0.0253 -179.9354 179.9479 -0.0129 -179.9272 0.0341 0.0085 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 346.23169999999976 AuxInfo=1/0/N:22,17,27,25,20,24,13,12,18,21,14,26,11,9,23,10,15,16,19,8,7,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1,25.1/rA:44OOO1O1NN2NCC3C3C3CC3C3C3C3CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s5;s9;s5;s9s10;s12;s6s10s14;s3s5s11;s8;s1s11;s1s4s8;s14;s20;s17;s6s21;s21;s23;s7s24;s25s26;s12;s12;s13;s17;s17;s18;s18;s20;s22;s22;s22;s2;s24;s25;s27;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.614621 0.000000 4.224896 5.902442 0.000000 2.198731 2.758799 6.162546 0.000000 4.817735 4.886872 2.281247 6.152873 0.000000 7.366151 5.415359 5.887931 7.796938 3.608219 0.000000 12.823160 10.947950 10.367529 13.355177 8.388594 5.605716 0.000000 2.520013 1.426239 4.889670 2.436401 4.283426 5.677112 11.282079 0.000000 2.860917 2.350155 3.626718 3.613113 2.764865 4.593751 10.133012 1.518803 0.000000 5.031019 4.052862 3.584150 5.883965 1.410665 2.510595 7.827907 3.790192 2.395706 0.000000 2.459551 3.569324 2.409510 4.006685 2.417052 5.277195 10.581804 2.480711 1.372333 2.794317 0.000000 6.213270 6.298339 2.863068 7.618348 1.502598 3.690127 7.519069 5.777205 4.258957 2.421511 3.850171 0.000000 4.251628 2.715657 4.117776 4.743791 2.417019 3.194128 8.774256 2.551277 1.425804 1.367094 2.445469 3.711942 0.000000 7.087448 6.387034 4.275839 8.165272 2.351089 2.461469 6.105711 6.157750 4.709621 2.380972 4.719401 1.504252 3.727613 0.000000 6.496521 5.177577 4.593894 7.248759 2.326450 1.319616 6.348943 5.144606 3.837771 1.479720 4.249357 2.420551 2.599927 1.461042 0.000000 3.717301 4.779614 1.217815 5.400346 1.431674 4.940576 9.814470 3.853626 2.480929 2.503636 1.460581 2.592084 2.903598 3.742094 3.708980 0.000000 3.344111 2.445869 5.563025 3.263138 5.032156 6.274295 11.791128 1.542744 2.521473 4.541644 3.304401 6.479286 3.363169 6.834422 5.816428 4.600730 0.000000 1.457563 4.143009 2.902368 3.533105 3.780412 6.765119 12.060320 2.862339 2.497233 4.287437 1.493323 5.098068 3.819725 6.126048 5.738762 2.512720 3.500065 0.000000 1.369586 2.406748 5.044389 1.206243 5.043020 6.944261 12.515814 1.550354 2.527270 4.865327 2.829408 6.521798 3.794060 7.133519 6.285776 4.252362 2.540104 2.452268 0.000000 8.440771 7.580659 5.471837 9.472149 3.697957 2.878274 4.926258 7.453692 6.035625 3.663817 6.079546 2.609335 4.962707 1.360812 2.437232 5.059881 8.097145 7.477649 8.465040 0.000000 9.202796 7.778279 6.679650 9.958077 4.670705 2.480024 3.719476 7.881465 6.595638 4.219102 6.907864 3.867871 5.330205 2.403917 2.758217 6.095431 8.481864 8.371973 9.028030 1.441334 0.000000 3.999243 2.996291 6.947813 3.191821 6.519129 7.537851 13.031897 2.555590 3.889569 5.972735 4.659036 7.980629 4.711891 8.298060 7.207604 6.032211 1.522079 4.558396 3.010366 9.543361 9.842800 0.000000 8.686656 6.784351 6.806867 9.167299 4.589344 1.391910 4.215628 7.066798 5.946293 3.731026 6.525149 4.241255 4.566505 2.766833 2.305364 5.999504 7.636228 8.018056 8.315470 2.468362 1.430252 8.898857 0.000000 10.609226 9.124183 7.951517 11.347107 6.035513 3.751840 2.429848 9.279347 8.008564 5.633851 8.310643 5.096167 6.729469 3.712254 4.170856 7.447948 9.856659 9.766822 10.433484 2.497522 1.414772 11.198885 2.457693 0.000000 9.728173 7.405113 8.181464 9.957867 5.930382 2.417104 3.694373 7.890813 6.947605 4.924911 7.692918 5.672783 5.525293 4.202117 3.606536 7.311531 8.391664 9.178810 9.204229 3.783196 2.475588 9.521161 1.435290 2.834236 0.000000 11.435054 9.559546 9.110844 11.956166 7.065219 4.206380 1.402006 9.882285 8.736835 6.445371 9.212471 6.294174 7.374520 4.835026 4.968991 8.495897 10.414283 10.696172 11.114543 3.763385 2.431620 11.662688 2.815513 1.393404 2.433209 0.000000 11.023138 8.766835 9.207672 11.303435 7.014623 3.673914 2.444385 9.243640 8.257052 6.138578 8.929716 6.535380 6.842511 5.031181 4.735834 8.429613 9.735613 10.421812 10.542105 4.272199 2.831625 10.874493 2.431727 2.460374 1.367452 1.440008 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2.858518 2.519092 4.305676 1.504655 5.068386 3.843152 6.114578 5.741397 2.533627 3.342246 0.000000 1.381020 2.439467 5.076558 1.252513 5.005941 6.907612 12.505639 1.552037 2.512510 4.840705 2.843690 6.465042 3.760680 7.083222 6.248243 4.254215 2.559366 2.489484 0.000000 8.463634 7.735942 5.505556 9.379673 3.709363 2.898546 4.957363 7.489756 6.050762 3.668621 6.080194 2.645234 4.988462 1.386924 2.442434 5.048483 8.170660 7.491443 8.438311 0.000000 9.229022 7.925841 6.721867 9.851216 4.679909 2.503856 3.746594 7.927962 6.614009 4.226687 6.915937 3.900856 5.356428 2.427789 2.775554 6.087898 8.603676 8.392167 9.003667 1.440866 0.000000 3.892407 3.005728 6.889689 3.380611 6.525959 7.727921 13.278071 2.603317 3.929094 6.075730 4.617227 7.974381 4.833214 8.367159 7.341259 5.990363 1.540413 4.412512 3.060091 9.653572 10.009784 0.000000 8.694163 6.888424 6.853497 9.027203 4.583565 1.384476 4.260122 7.093911 5.942816 3.721072 6.522225 4.265955 4.565691 2.783410 2.314041 5.984659 7.772115 8.026308 8.269175 2.485704 1.459689 9.083207 0.000000 10.643954 9.275913 8.000696 11.241462 6.056211 3.778037 2.446953 9.333366 8.034554 5.649527 8.327349 5.144121 6.761865 3.749355 4.196106 7.450297 9.989497 9.795929 10.415894 2.510657 1.422859 11.379904 2.490741 0.000000 9.746894 7.506461 8.234134 9.819347 5.928719 2.418633 3.718393 7.936750 6.956586 4.925374 7.703004 5.696365 5.534608 4.216512 3.624789 7.304430 8.577349 9.199200 9.171691 3.788505 2.484886 9.766195 1.433237 2.843079 0.000000 11.492798 9.719583 9.187767 11.860429 7.107015 4.253306 1.390873 9.963562 8.786150 6.484896 9.256073 6.362355 7.427731 4.893100 5.021668 8.523027 10.602584 10.751498 11.119362 3.797931 2.466100 11.906321 2.869783 1.410664 2.464149 0.000000 11.062324 8.893479 9.272643 11.183310 7.032962 3.698440 2.444623 9.310688 8.287291 6.158721 8.958001 6.578441 6.874133 5.064306 4.771515 8.439255 9.937232 10.460989 10.529908 4.286429 2.846361 11.137962 2.457779 2.461150 1.389285 1.443857 0.000000 6.587649 7.059969 2.851238 8.114937 2.132584 4.430623 7.942092 6.258359 4.765149 3.153013 4.173232 1.105580 4.380723 2.209478 3.185445 2.839226 6.711121 5.296315 6.971761 3.069273 4.384475 8.248150 4.888208 5.517024 6.303185 6.784931 7.106174 0.000000 6.349709 6.941928 2.839274 7.746336 2.131403 4.429295 7.940560 6.265404 4.760808 3.150099 4.165693 1.105674 4.375073 2.209717 3.184281 2.829766 7.096533 5.273829 6.739625 3.070086 4.384240 8.591917 4.887076 5.516859 6.301425 6.783797 7.104397 1.778134 0.000000 4.908020 2.486780 5.287435 4.805929 3.416154 3.056255 8.663054 2.807760 2.200092 2.165355 3.455128 4.573524 1.089548 4.284326 2.946322 4.011723 3.642410 4.717460 4.122018 5.386992 5.470805 4.814374 4.430200 6.814052 5.150011 7.281051 6.532786 5.268722 5.253388 0.000000 3.039193 3.418677 4.925699 3.856652 4.847029 6.781478 12.259689 2.206673 2.737003 4.746280 2.941807 6.227211 3.826065 6.853287 6.091680 4.151391 1.106634 2.793546 2.851742 8.177888 8.769044 2.189400 8.095820 10.160481 9.025331 10.889678 10.351177 6.339104 6.855205 4.262890 0.000000 4.198669 2.655022 5.755021 4.284097 4.903913 5.815921 11.260497 2.149898 2.719319 4.314213 3.608225 6.253813 3.206889 6.481889 5.447764 4.708274 1.106262 4.074938 3.483018 7.703322 8.016698 2.181189 7.125339 9.362127 7.850006 9.900709 9.192017 6.487527 7.033931 3.219426 1.777881 0.000000 2.107491 4.651743 3.388524 4.131334 4.346728 7.304344 12.612536 3.196407 3.062920 4.863846 2.189703 5.589137 4.374652 6.644806 6.280784 3.118957 3.131894 1.107046 2.991099 8.008251 8.911144 4.110165 8.544808 10.307525 9.704480 11.260901 10.966072 5.629467 5.917511 5.204023 2.282009 3.864900 0.000000 2.081811 5.193676 2.573654 4.317867 4.018354 7.303534 12.414118 3.876200 3.383888 4.804551 2.157341 5.101698 4.583034 6.315384 6.161348 2.642842 4.441119 1.100515 3.303938 7.650786 8.676261 5.459857 8.466974 10.046229 9.712166 11.089628 10.917928 5.291958 5.096159 5.528914 3.847113 5.162556 1.790417 0.000000 9.090150 8.683010 5.733980 10.173594 4.299447 3.994657 5.109687 8.333614 6.850336 4.537889 6.698377 2.976796 5.904204 2.175927 3.455189 5.511996 8.994630 8.028529 9.197291 1.096143 2.201063 10.504722 3.485084 2.760244 4.679691 4.164597 4.945325 3.161603 3.163254 6.394225 8.903762 8.570828 8.528114 8.063417 0.000000 3.461305 3.464349 6.980264 2.905297 6.920922 8.452342 14.063119 2.920785 4.301215 6.618836 4.774734 8.389776 5.401374 8.920726 7.967439 6.199725 2.209030 4.242551 2.778196 10.251606 10.698621 1.104909 9.826703 12.093532 10.572305 12.679995 11.952254 8.674740 8.896230 5.493344 2.561313 3.115357 3.950043 5.188065 11.060782 0.000000 4.485251 2.661304 7.553732 3.420118 6.918517 7.653071 13.156977 2.834261 4.246178 6.270635 5.174304 8.367331 4.934907 8.594127 7.440711 6.547476 2.186236 5.148483 3.387508 9.832491 10.045894 1.103405 8.998350 11.386040 9.543987 11.796955 10.919660 8.746016 8.990867 4.681100 3.105191 2.535905 5.014476 6.198083 10.750656 1.788494 0.000000 4.750871 3.977300 7.448160 4.449477 7.136106 8.292343 13.729355 3.552010 4.714980 6.714890 5.319514 8.531802 5.547246 8.920133 7.926413 6.608477 2.181724 5.088412 4.083619 10.175136 10.521196 1.104644 9.608752 11.865318 10.264260 12.376626 11.610473 8.688782 9.223192 5.524380 2.530807 2.504730 4.577551 6.123971 11.008494 1.785520 1.786199 0.000000 3.675066 0.998678 6.638285 2.084731 5.753693 6.352148 11.869648 1.991083 3.160930 5.013303 4.254319 7.175132 3.674905 7.321549 6.144763 5.539775 3.003350 4.540144 2.308336 8.540518 8.737605 3.150382 7.699085 10.078277 8.281519 10.505442 9.659025 7.843343 7.585142 3.377608 3.930409 3.422333 4.997731 5.421677 9.472805 3.344770 2.680854 4.201875 0.000000 11.166559 10.091549 8.178191 11.927661 6.449779 4.674770 2.698800 10.037778 8.667514 6.261343 8.805839 5.336867 7.475303 4.117106 4.864318 7.789196 10.688583 10.230943 11.055989 2.743006 2.179208 12.124776 3.483143 1.097551 3.940630 2.176623 3.460362 5.584047 5.584637 7.645108 10.769291 10.100970 10.735003 10.383244 2.536564 12.802358 12.200803 12.601517 10.892212 0.000000 9.578171 6.990781 8.551239 9.418547 6.208537 2.604159 4.613476 7.590025 6.790164 5.034561 7.704923 6.226842 5.369712 4.828409 3.940662 7.512147 8.207299 9.168539 8.863923 4.649365 3.465363 9.278510 2.166733 3.936892 1.094066 3.466506 2.171544 6.878302 6.875932 4.786342 8.770256 7.452411 9.659612 9.775235 5.617742 10.114072 8.951643 9.775255 7.733902 5.034425 0.000000 11.887450 9.485473 10.303119 11.853973 8.032670 4.577084 2.665572 10.023501 9.100997 7.079558 9.862039 7.646862 7.675621 6.134379 5.743475 9.426253 10.625199 11.358693 11.268826 5.383273 3.943098 11.744053 3.452266 3.448267 2.159608 2.196235 1.096849 8.180724 8.178425 7.218874 11.109037 9.843179 11.856085 11.860299 6.025382 12.589372 11.444845 12.197561 10.220741 4.359217 2.511935 0.000000 13.518412 11.522313 11.286019 13.753578 9.204264 6.196173 1.015977 11.887912 10.784240 8.534092 11.321981 8.452528 9.396299 6.992434 7.081585 10.621269 12.499843 12.821966 13.074400 5.856602 4.564651 13.737131 4.842564 3.366798 4.027111 2.101482 2.644169 8.839599 8.838580 9.137915 12.844551 11.743160 13.324765 13.179346 6.084161 14.553227 13.547452 14.176625 12.282020 3.711008 4.752511 2.427412 0.000000 13.306601 11.761405 10.600664 13.815018 8.725679 6.256450 1.016123 11.928637 10.676002 8.308405 11.003704 7.741919 9.366173 6.404739 6.845754 10.111045 12.557522 12.472401 13.037734 5.099360 4.091055 13.904996 4.879819 2.676784 4.558020 2.103439 3.376210 8.020899 8.020387 9.309511 12.764576 11.865775 12.975280 12.706427 5.031375 14.664058 13.844426 14.353256 12.545660 2.496599 5.518710 3.680227 1.742800 0.000000 0.4627952 0.0845957 0.0746169 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= 283 283 283 283 284 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 19306 NPrTT= 100299 LenC2= 15275 LenP2D= 47740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.22D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 283 283 283 283 283 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1235.45753135183 -1235.58944164208 -0.131910290245 -1235.70774533891 -0.118303696831 -1233.20370901415 2.504036324761 -1235.54419235409 -2.340483339938 -1235.77754656547 -0.233354211389 -1235.90806095232 -0.130514386842 -1235.93813590455 -0.030074952237 -1235.94107997241 -0.002944067861 -1235.94182002690 -0.000740054487 -1235.94187964295 -0.000059616053 -1235.94188753866 -0.000007895707 -1235.94193312935 -0.000045590687 -1235.94194795726 -0.000014827915 -1235.94194352941 0.000004427856 -1235.94194841229 -0.000004882880 -1235.94194860178 -0.000000189495 -1235.94194860293 -0.000000001145 -1235.94194860325 -0.000000000327 -1235.94194860335 -0.000000000101 -1235.94194860327 0.000000000081 -1235.94194860 21 1.231168888690e+03 -7.561109651089e+03 2.755396166982e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 402653184 MDV= 402463011 LenX= 402463011 LenY= 402370154 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. 3.69215679e+00 2.88093387e-01 -8.80440347e-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 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007236289 -0.004021043 0.002138052 0.005041276 0.023085213 0.011447298 -0.018665957 -0.078697014 -0.006857942 -0.036897491 0.047096082 0.037174273 0.006490058 0.015936459 0.002950755 0.009577216 0.016740169 0.001509443 -0.007808766 0.000335009 0.006054808 0.002574682 -0.012574048 0.001411149 0.001448935 0.010231695 0.000723924 0.018714135 -0.017139461 -0.002576299 0.002534035 -0.017499013 -0.001785753 -0.009699443 -0.006756504 -0.000761085 -0.008659597 0.017483678 0.001355027 -0.024825890 0.010421691 0.000609058 -0.011113043 -0.023846367 -0.002351887 0.025590223 0.063476529 0.004164119 0.002927680 -0.003596945 -0.011970259 -0.004412742 -0.015858119 0.000147620 0.028648971 -0.027104102 -0.027426643 0.016963756 0.001854452 0.000370821 0.002530895 -0.011929338 -0.000260072 -0.008261212 0.004784071 -0.001477819 -0.012451914 0.016381425 0.001260123 -0.005766292 -0.000784598 -0.000018572 -0.019015651 -0.000245026 0.000360026 0.015532491 0.006574080 -0.003967758 0.015221252 -0.004519036 -0.000513380 -0.001604721 0.001897563 0.004192783 -0.001751072 0.002768714 -0.003883772 0.001282187 -0.003561784 0.000199652 -0.000552087 -0.000242943 0.000220197 -0.001186623 -0.002475794 0.003261577 0.001294565 -0.004732612 -0.001745156 0.006630614 0.002614212 -0.010231393 0.001991722 -0.004679765 -0.000376898 -0.002608255 -0.001534312 0.001101344 0.001934511 0.004252462 0.002036542 0.000029691 0.001228166 -0.004637873 -0.000209630 -0.002696529 0.000654969 0.004200160 -0.005728177 -0.000727080 -0.001174198 -0.001038327 0.000022168 0.003312980 0.003811989 0.000260454 0.005035487 0.011045623 0.000273207 0.004393349 -0.010758427 -0.002329748 0.078697014 0.014129358 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1235.96251337785 -1235.96258675531 -0.000073377465 -1235.96257763140 0.000009123916 -1235.96259218496 -0.000014553564 -1235.96282147309 -0.000229288132 -1235.96283142619 -0.000009953100 -1235.96282404057 0.000007385624 -1235.96283248367 -0.000008443102 -1235.96283285760 -0.000000373929 -1235.96283286017 -0.000000002576 -1235.96283286031 -0.000000000135 -1235.96283286037 -0.000000000066 -1235.96283286030 0.000000000076 -1235.96283286 13 1.230168754998e+03 -7.532009056352e+03 2.741404124570e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 299534 IEndB= 299534 NGot= 402653184 MDV= 402463011 LenX= 402463011 LenY= 402370154 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 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 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 -18.818767 -18.770884 -18.762810 -18.729863 -14.068295 -14.033191 -14.013763 -10.038147 -10.004591 -9.987840 -9.976453 -9.971365 -9.971003 -9.963791 -9.958181 -9.952338 -9.942384 -9.941451 -9.940529 -9.935218 -9.929370 -9.927192 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0.163348 0.175633 0.177545 0.181730 0.184287 0.189313 0.193437 0.196907 0.201265 0.205258 0.210511 0.215704 0.218719 0.225540 0.239026 0.241249 0.244638 0.249142 0.252886 0.261148 0.262725 0.265173 0.273572 0.279871 0.285110 0.286813 0.292996 0.295794 0.299752 0.306168 0.311308 0.317155 0.319070 0.330100 0.333217 0.336815 0.337250 0.345519 0.349227 0.351812 0.354899 0.357167 0.360680 0.367243 0.371644 0.375093 0.376632 0.382943 0.383728 0.391763 0.396004 0.407526 0.410072 0.416755 0.422812 0.425711 0.432671 0.437759 0.446935 0.449995 0.456749 0.475039 0.481211 0.486277 0.491734 0.495927 0.502016 0.514684 0.518036 0.523449 0.531940 0.535067 0.548013 0.549971 0.563105 0.574395 0.587895 0.593376 0.610107 0.615783 0.626312 0.629063 0.640498 0.657506 0.659824 0.670492 0.675094 0.688237 0.692556 0.716966 0.718625 0.737423 0.751329 0.774380 0.780285 0.787809 0.799307 0.805330 0.818474 0.831595 0.840579 0.857405 0.861519 0.884173 0.889373 0.892521 0.898501 0.917449 0.929031 0.929932 0.939852 0.947254 0.958494 0.968797 0.984576 0.990337 0.994499 1.002147 1.024163 1.026964 1.047707 1.058909 1.070999 1.079035 1.084282 1.089025 1.098561 1.109346 1.131425 1.132130 1.143064 1.155648 1.169808 1.178082 1.188803 1.199313 1.218776 1.240927 1.267068 1.305693 1.316789 1.336154 1.347362 1.377088 1.415772 1.431052 1.448608 1.487754 1.530099 1.670627 1.719645 1.761212 1.788022 22.270182 22.386925 22.448848 22.466962 22.521481 22.544504 22.560503 22.564933 22.573185 22.607566 22.611472 22.644166 22.651436 22.664227 22.695040 22.703777 22.743244 22.753820 22.772936 22.792929 31.468163 31.498496 31.560377 41.491780 41.551157 41.569637 41.582778 29.115377 29.116991 29.117272 29.117842 22.044208 22.046845 22.045624 15.955650 15.955302 15.958134 15.957248 15.957499 15.952816 15.956614 15.951025 15.953747 15.952946 15.952414 15.953945 15.953336 15.951732 15.954624 15.953959 15.953625 15.952577 15.957242 15.956982 2.477756 2.351277 2.406780 2.664655 2.136739 1.923455 1.877564 1.610984 1.642923 1.717479 1.669838 1.695393 1.652397 1.635898 1.628482 1.730065 1.616408 1.697845 1.649118 1.553075 1.660965 1.504593 1.583116 1.549722 1.543094 1.627953 1.513769 1.379828 1.527712 1.537485 1.187414 1.267398 1.431761 1.594902 1.548944 1.450781 1.405645 1.367426 1.135557 1.501921 1.489109 1.658437 1.335220 1.374165 1.899685 1.568772 1.677000 1.435476 1.231993 1.837835 2.080512 1.458772 1.603734 1.309034 1.375892 1.122092 1.188226 2.327000 1.396421 2.129270 1.820157 2.280460 1.329243 2.261637 1.900331 2.362119 1.688215 1.589878 1.662949 1.576550 2.129120 1.928675 1.528376 1.813416 2.128289 1.271897 2.018790 1.942225 1.561773 1.261443 1.477968 1.496641 1.274216 1.283966 1.274124 1.437187 1.985233 1.889615 1.667258 1.451233 1.543020 1.476663 1.763312 1.489136 1.509873 1.359001 1.825545 1.210848 1.796652 1.568454 1.368495 1.275620 1.489909 1.687593 1.482568 1.640589 1.388355 1.592445 1.164186 1.202899 1.563722 1.936681 1.544282 1.629201 1.393789 1.592822 1.770289 1.462992 1.517862 1.509444 1.454069 1.614257 1.807702 1.652479 1.397795 2.131239 1.635983 1.896815 1.580511 1.850616 1.674490 1.565306 2.268820 1.917250 2.150484 1.718840 1.767131 2.312277 2.232272 1.737699 2.148044 2.052873 2.298175 2.194558 2.000675 1.585104 2.284116 1.956914 2.195732 2.205685 2.140957 2.082013 1.837785 2.043601 1.731056 2.037711 2.042691 2.024159 2.365002 2.217298 1.847575 2.222900 2.251457 1.884592 1.949735 2.423262 2.314758 1.989601 2.281328 2.473124 2.445475 2.403946 2.720216 2.227453 2.407663 2.207881 2.499205 1.954460 3.322802 2.856459 2.382435 2.352651 2.529616 2.764462 2.306606 2.119968 2.145749 2.208336 2.251622 2.423602 2.350126 2.494991 2.615474 2.496485 2.442810 2.644814 2.620598 2.530789 2.762859 2.757082 3.058653 2.742883 2.799420 2.840615 2.765713 2.903907 2.895094 2.827200 2.843556 2.816474 2.887440 2.815384 2.853939 2.685794 2.803895 2.889864 2.878883 2.962541 2.913527 2.855804 2.784193 2.687651 2.821820 2.763549 2.801695 2.858333 2.846484 2.757358 2.845565 2.813264 2.875620 2.707274 2.864732 2.948606 3.050463 3.083576 2.797457 2.969805 2.875588 3.091462 3.316539 3.409191 3.022974 3.090401 3.565990 4.117919 4.987156 5.238744 5.273502 5.223813 57.410870 57.411501 57.400572 57.410815 57.413034 57.413239 57.401536 57.397527 57.410005 57.398717 57.406577 57.402744 57.387146 57.392379 57.404407 57.398838 57.401951 57.385575 57.386349 57.393969 80.071256 80.073729 80.065596 105.848151 105.840654 105.842882 105.842691 1.230168754998D+03 PT7557.800S 2017-10-18T02:29:19.000+02:00 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 O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.176661 -0.467363 -0.238496 -0.201219 -0.293044 0.055089 -0.653156 -0.032855 0.464529 0.442523 -0.041982 -0.500130 -0.473919 0.396905 -0.343534 0.029862 -0.418779 -0.467451 0.136976 -0.514069 0.507165 -0.722177 -0.100635 -0.608435 -0.311201 0.446064 -0.397222 0.263551 0.265293 0.308826 0.214864 0.243044 0.240103 0.273339 0.259478 0.252756 0.218107 0.232134 0.370272 0.237454 0.269621 0.235785 0.299530 0.299059 0.00000 -14.03319 -14.01376 -10.03815 -10.00459 -9.98784 -9.97645 -9.97136 -9.97100 -9.96379 -9.95818 -9.95234 -9.94238 -9.94145 -9.94053 -9.93522 -9.92937 -9.92719 -9.92180 -9.91734 -9.91418 -9.91142 -9.88512 -1.01932 -0.95533 -0.95360 -0.93185 -0.90483 -0.87690 -0.86501 -0.78837 -0.77842 -0.75701 -0.72428 -0.72361 -0.70981 -0.68647 -0.67242 -0.65675 -0.63789 -0.61368 -0.58157 -0.57371 -0.56670 -0.55867 -0.55032 -0.51402 -0.51110 -0.50488 -0.49639 -0.48985 -0.46330 -0.45699 -0.45339 -0.44773 -0.44082 -0.42666 -0.42216 -0.41178 -0.40929 -0.39958 -0.39345 -0.38886 -0.38636 -0.38333 -0.38281 -0.37195 -0.36643 -0.36221 -0.35634 -0.35492 -0.34950 -0.34066 -0.33214 -0.32753 -0.32562 -0.31728 -0.31157 -0.30715 -0.28756 -0.28129 -0.27467 -0.26569 -0.26023 -0.23931 -0.23123 -0.22774 -0.22105 -0.20810 -0.20149 -0.18640 -0.10532 -0.08114 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0.80533 0.81847 0.83160 0.84058 0.85741 0.86152 0.88417 0.88937 0.89252 0.89850 0.91745 0.92903 0.92993 0.93985 0.94725 0.95849 0.96880 0.98458 0.99034 0.99450 1.00215 1.02416 1.02696 1.04771 1.05891 1.07100 1.07904 1.08428 1.08903 1.09856 1.10935 1.13143 1.13213 1.14306 1.15565 1.16981 1.17808 1.18880 1.19931 1.21878 1.24093 1.26707 1.30569 1.31679 1.33615 1.34736 1.37709 1.41577 1.43105 1.44861 1.48775 1.53010 1.67063 1.71964 1.76121 1.78802 22.27018 22.38693 22.44885 22.46696 22.52148 22.54450 22.56050 22.56493 22.57318 22.60757 22.61147 22.64417 22.65144 22.66423 22.69504 22.70378 22.74324 22.75382 22.77294 22.79293 31.46816 31.49850 31.56038 41.49178 41.55116 41.56964 41.58278 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 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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 1.13241 0.85926 0.95558 0.88276 1.19452 1.02772 1.19075 0.39774 0.17625 0.37069 1.13232 0.85944 0.94021 0.93238 1.19250 1.08451 1.16930 0.43669 0.34950 0.37777 1.13251 0.85920 0.96921 0.86850 1.29447 1.02309 1.06058 0.44936 0.22860 0.40036 1.13254 0.85913 0.97537 0.86940 1.12305 1.19498 1.05343 0.35312 0.37818 0.30557 1.15926 0.83091 0.82951 0.74252 0.97970 0.97513 1.11508 0.13827 0.08070 0.41374 1.15976 0.83025 0.88644 0.77086 0.96182 1.12103 0.83673 -0.07028 0.18988 0.26905 1.15903 0.83141 0.81150 0.75957 0.95096 0.98862 1.21555 0.19002 0.23404 0.55569 1.17441 0.81377 0.73022 0.65321 0.87521 0.78074 0.87491 0.05640 0.04630 0.04409 1.17440 0.81375 0.75499 0.41083 0.91697 0.91331 0.75325 -0.19402 -0.20512 0.21178 1.17438 0.81373 0.76797 0.33247 0.94664 0.83418 0.79371 -0.05257 -0.23053 0.18660 1.17424 0.81381 0.73936 0.48076 0.88627 0.91111 0.83279 -0.00851 -0.08736 0.25549 1.17426 0.81414 0.73088 0.68806 0.78068 0.90249 0.97739 0.08175 0.11112 0.24548 1.17423 0.81400 0.74080 0.58476 0.89268 0.96340 0.80328 0.05042 0.23717 0.22148 1.17433 0.81385 0.75431 0.36899 0.93525 0.89313 0.77833 -0.17580 -0.13959 0.20878 1.17429 0.81371 0.75875 0.46211 0.90530 0.89341 0.80972 0.00743 0.26577 0.23413 1.17445 0.81384 0.78049 0.24960 0.85006 0.88482 0.78248 0.19477 0.07440 0.18054 1.17432 0.81416 0.72656 0.62999 0.90545 0.90815 0.83610 0.13509 0.15261 0.11059 1.17438 0.81406 0.74262 0.69978 0.83867 0.88850 0.87176 0.12352 0.15866 0.15521 1.17460 0.81389 0.79953 0.27309 0.83655 0.79877 0.80870 0.14235 0.08168 0.11592 1.17433 0.81393 0.74379 0.62723 0.92907 0.93276 0.76498 0.10069 0.19273 0.23354 1.17436 0.81387 0.75843 0.39300 0.92758 0.90939 0.76740 -0.21843 -0.24434 0.20134 1.17422 0.81435 0.72341 0.69598 0.88407 0.90309 0.92650 0.16251 0.19449 0.22528 1.17434 0.81386 0.76038 0.41248 0.86344 0.92303 0.80179 0.05692 0.07303 0.22085 1.17424 0.81408 0.73623 0.58012 0.90763 0.91151 0.83666 0.21934 0.16882 0.27706 1.17440 0.81398 0.75600 0.55090 0.92770 0.93865 0.74288 -0.00134 0.18492 0.22366 1.17444 0.81404 0.76839 0.32483 0.83238 0.95013 0.77267 -0.05841 -0.28115 0.17618 1.17434 0.81409 0.74754 0.57210 0.93136 0.90255 0.79086 0.15074 0.07811 0.25988 0.50523 0.22314 0.50484 0.22150 0.50466 0.17932 0.51539 0.27002 0.51032 0.24886 0.51093 0.24752 0.50629 0.20627 0.51468 0.22895 0.51053 0.25670 0.50839 0.25129 0.50995 0.26902 0.46794 0.16118 0.51442 0.25616 0.51188 0.22048 0.51405 0.25849 0.49414 0.19060 0.49417 0.19152 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 O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.187674 -0.474594 -0.285877 -0.244775 -0.264823 0.044467 -0.696379 -0.049266 0.449859 0.433404 0.002037 -0.506250 -0.482222 0.388428 -0.324612 0.014558 -0.393017 -0.467158 0.154938 -0.513048 0.517398 -0.703892 -0.100128 -0.625695 -0.311763 0.526491 -0.421569 0.271632 0.273663 0.316012 0.214594 0.240822 0.241551 0.287434 0.256371 0.232768 0.240324 0.221029 0.370880 0.229423 0.267640 0.227458 0.315255 0.314305 0.00000 4.13288183e+00 4.14377154e-02 -1.07660202e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 10.5047 0.1053 -2.7364 10.8558 -108.8854 -158.9228 -161.5651 -3.9106 16.5879 -1.7057 34.2390 -15.7983 -18.4407 -3.9106 16.5879 -1.7057 674.9430 32.6151 -8.3944 79.8674 21.1182 -83.4990 -16.1155 -9.1494 9.5966 23.1166 -10967.9050 -2685.9067 -556.5538 567.2334 569.5381 41.1833 -57.2114 -26.3028 -58.8164 -2603.5284 -2863.2281 -508.9488 -12.3251 -23.2087 31.4168 0 -1235.9628329 4.569E-9 5.434E-5 25.4558824,-11.745681,-13.7102014,-2.9074349,12.3327195,-1.2681107 C01 [X(C20H17N3O4)] 4.1328818 0.0414377 -1.076602 @ 0.000017721 -0.000034645 -0.000024143 -0.000042092 0.000062931 0.000012312 0.000014259 0.000002874 0.000069347 0.000092101 -0.000156734 -0.000186853 0.000007067 -0.000097829 0.000013842 -0.000006798 -0.000031945 -0.000010171 0.000000648 0.000011065 -0.000175463 -0.000063976 -0.000068297 -0.000181067 0.000045020 0.000010095 0.000069555 -0.000024781 0.000100631 0.000020155 -0.000072070 -0.000021810 0.000059572 0.000086415 0.000010557 0.000031559 -0.000008833 -0.000089317 -0.000025495 0.000041184 -0.000024265 -0.000007039 0.000002895 0.000048181 0.000009098 -0.000080964 0.000078294 -0.000148931 0.000013791 -0.000049747 0.000089848 0.000018112 0.000093769 -0.000059365 0.000037753 0.000134907 0.000199280 -0.000044645 0.000000091 0.000008527 0.000004840 0.000006773 -0.000014958 0.000017221 0.000048167 0.000003716 -0.000004689 -0.000032056 -0.000008322 0.000059229 0.000018869 0.000011790 0.000071142 -0.000016751 0.000000206 -0.000073222 -0.000038422 0.000081629 -0.000014275 0.000022609 -0.000014420 -0.000009646 0.000000821 -0.000019260 -0.000004944 -0.000006543 0.000008084 0.000000350 0.000010267 -0.000010066 -0.000002896 -0.000056567 -0.000027768 0.000000183 -0.000014855 0.000044735 -0.000009679 0.000017746 0.000012087 -0.000021314 -0.000018740 0.000027830 -0.000012454 0.000010120 0.000000179 0.000024187 0.000026212 -0.000024910 -0.000032371 -0.000012303 -0.000006164 -0.000003465 0.000006205 0.000014689 0.000020753 0.000059502 0.000042787 -0.000013836 0.000015104 0.000012271 0.000014099 0.000005924 0.000001146 -0.000014660 -0.000011808 -0.000005454 -0.000013828 -0.000043424 0.000066813 -0.000013532 0.000024347 0.000038789 346.23169999999976 AuxInfo=1/0/N:22,17,27,25,20,24,13,12,18,21,14,26,11,9,23,10,15,16,19,8,7,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1,25.1/rA:44OOO1O1NN2NCC3C3C3CC3C3C3C3CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s5;s9;s5;s9s10;s12;s6s10s14;s3s5s11;s8;s1s11;s1s4s8;s14;s20;s17;s6s21;s21;s23;s7s24;s25s26;s12;s12;s13;s17;s17;s18;s18;s20;s22;s22;s22;s2;s24;s25;s27;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2064 CBGUSER 000190763 EM64L-G09RevD.01 18-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C20H17N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 346.23169999999976 0 1 AuxInfo=1/0/N:22,17,27,25,20,24,13,12,18,21,14,26,11,9,23,10,15,16,19,8,7,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1,25.1/rA:44OOO1O1NN2NCC3C3C3CC3C3C3C3CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s5;s9;s5;s9s10;s12;s6s10s14;s3s5s11;s8;s1s11;s1s4s8;s14;s20;s17;s6s21;s21;s23;s7s24;s25s26;s12;s12;s13;s17;s17;s18;s18;s20;s22;s22;s22;s2;s24;s25;s27;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-560.inp" -scrdir="/scratch/" chk=000190763-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 000190763 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 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000214 0.000062 0.036415 0.011103 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.924993e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2324.4733826917 304 716 304 95 95 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 44 44 44 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 0 346.23169999999976 AuxInfo=1/0/N:22,17,27,25,20,24,13,12,18,21,14,26,11,9,23,10,15,16,19,8,7,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1,25.1/rA:44OOO1O1NN2NCC3C3C3CC3C3C3C3CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s5;s9;s5;s9s10;s12;s6s10s14;s3s5s11;s8;s1s11;s1s4s8;s14;s20;s17;s6s21;s21;s23;s7s24;s25s26;s12;s12;s13;s17;s17;s18;s18;s20;s22;s22;s22;s2;s24;s25;s27;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.701392 0.000000 4.274408 6.094322 0.000000 2.287573 2.700758 6.217820 0.000000 4.828395 5.015647 2.344140 6.089566 0.000000 7.382390 5.524303 5.948463 7.671024 3.607613 0.000000 12.867074 11.092802 10.435867 13.238075 8.424750 5.642948 0.000000 2.520867 1.457239 4.938930 2.446354 4.284476 5.712144 11.354021 0.000000 2.886392 2.447852 3.693719 3.583768 2.758745 4.598034 10.173383 1.526944 0.000000 5.054518 4.192090 3.646382 5.807502 1.398426 2.510534 7.859051 3.821269 2.406195 0.000000 2.498972 3.703298 2.441561 4.042409 2.399770 5.285033 10.616696 2.497536 1.398071 2.801438 0.000000 6.198508 6.429846 2.860350 7.530701 1.488381 3.712547 7.584461 5.767899 4.241358 2.408421 3.806637 0.000000 4.269789 2.814739 4.198468 4.653684 2.421949 3.200297 8.818268 2.572092 1.426823 1.389446 2.467497 3.716261 0.000000 7.085297 6.520128 4.294986 8.058851 2.335694 2.475880 6.159335 6.166596 4.699419 2.362041 4.694160 1.514193 3.731412 0.000000 6.505903 5.313588 4.630079 7.143668 2.305685 1.344644 6.392727 5.173804 3.838581 1.467635 4.240427 2.412747 2.613084 1.443824 0.000000 3.757223 4.924798 1.277843 5.409987 1.418329 4.936491 9.834378 3.868247 2.498965 2.499915 1.458106 2.540339 2.922515 3.706396 3.683578 0.000000 3.241557 2.463040 5.495755 3.380335 5.013504 6.420540 11.980511 1.569578 2.535840 4.615250 3.233035 6.447735 3.462773 6.870294 5.912549 4.535536 0.000000 1.503670 4.242565 2.925108 3.643060 3.782341 6.782963 12.106966 2.858518 2.519092 4.305675 1.504655 5.068386 3.843151 6.114578 5.741397 2.533627 3.342246 0.000000 1.381020 2.439467 5.076558 1.252513 5.005941 6.907612 12.505640 1.552037 2.512511 4.840705 2.843691 6.465043 3.760680 7.083222 6.248243 4.254215 2.559366 2.489484 0.000000 8.463633 7.735942 5.505555 9.379673 3.709363 2.898546 4.957363 7.489755 6.050761 3.668621 6.080194 2.645234 4.988462 1.386924 2.442434 5.048483 8.170660 7.491443 8.438311 0.000000 9.229022 7.925842 6.721867 9.851217 4.679909 2.503857 3.746593 7.927963 6.614009 4.226688 6.915938 3.900856 5.356429 2.427790 2.775554 6.087898 8.603677 8.392168 9.003668 1.440866 0.000000 3.892406 3.005727 6.889689 3.380611 6.525959 7.727921 13.278071 2.603317 3.929094 6.075730 4.617227 7.974381 4.833214 8.367159 7.341258 5.990362 1.540412 4.412512 3.060090 9.653571 10.009785 0.000000 8.694163 6.888425 6.853497 9.027203 4.583566 1.384477 4.260122 7.093912 5.942816 3.721072 6.522226 4.265955 4.565692 2.783410 2.314042 5.984660 7.772115 8.026309 8.269176 2.485704 1.459690 9.083207 0.000000 10.643954 9.275914 8.000696 11.241462 6.056211 3.778038 2.446953 9.333366 8.034554 5.649527 8.327349 5.144122 6.761866 3.749355 4.196106 7.450297 9.989497 9.795930 10.415895 2.510658 1.422859 11.379904 2.490741 0.000000 9.746894 7.506461 8.234133 9.819347 5.928719 2.418634 3.718392 7.936750 6.956586 4.925374 7.703004 5.696365 5.534609 4.216512 3.624789 7.304430 8.577349 9.199200 9.171691 3.788505 2.484886 9.766195 1.433236 2.843079 0.000000 11.492799 9.719584 9.187767 11.860429 7.107016 4.253307 1.390873 9.963563 8.786149 6.484896 9.256073 6.362355 7.427732 4.893100 5.021669 8.523027 10.602584 10.751498 11.119363 3.797932 2.466100 11.906321 2.869783 1.410664 2.464149 0.000000 11.062323 8.893479 9.272642 11.183310 7.032962 3.698440 2.444623 9.310688 8.287291 6.158721 8.958001 6.578442 6.874134 5.064306 4.771515 8.439255 9.937232 10.460989 10.529908 4.286429 2.846360 11.137962 2.457779 2.461150 1.389284 1.443857 0.000000 6.587648 7.059969 2.851237 8.114937 2.132583 4.430624 7.942093 6.258359 4.765148 3.153014 4.173231 1.105579 4.380723 2.209478 3.185445 2.839226 6.711121 5.296315 6.971761 3.069273 4.384476 8.248150 4.888208 5.517025 6.303185 6.784932 7.106175 0.000000 6.349709 6.941928 2.839273 7.746336 2.131402 4.429295 7.940560 6.265404 4.760808 3.150099 4.165693 1.105674 4.375073 2.209717 3.184281 2.829767 7.096534 5.273829 6.739625 3.070086 4.384241 8.591917 4.887076 5.516860 6.301425 6.783798 7.104397 1.778133 0.000000 4.908020 2.486779 5.287435 4.805928 3.416155 3.056255 8.663054 2.807760 2.200092 2.165355 3.455129 4.573525 1.089549 4.284327 2.946322 4.011723 3.642410 4.717460 4.122018 5.386992 5.470806 4.814373 4.430200 6.814053 5.150012 7.281052 6.532786 5.268723 5.253388 0.000000 3.039193 3.418678 4.925699 3.856653 4.847030 6.781478 12.259689 2.206673 2.737003 4.746280 2.941807 6.227211 3.826064 6.853287 6.091679 4.151391 1.106635 2.793546 2.851742 8.177888 8.769044 2.189400 8.095820 10.160482 9.025331 10.889678 10.351177 6.339103 6.855205 4.262890 0.000000 4.198669 2.655021 5.755021 4.284096 4.903914 5.815921 11.260496 2.149898 2.719319 4.314213 3.608225 6.253813 3.206888 6.481889 5.447764 4.708274 1.106262 4.074938 3.483018 7.703321 8.016698 2.181189 7.125339 9.362126 7.850005 9.900709 9.192017 6.487526 7.033931 3.219426 1.777881 0.000000 2.107492 4.651743 3.388524 4.131335 4.346729 7.304344 12.612536 3.196407 3.062921 4.863846 2.189704 5.589137 4.374652 6.644806 6.280785 3.118957 3.131894 1.107046 2.991100 8.008251 8.911145 4.110165 8.544808 10.307525 9.704481 11.260902 10.966072 5.629467 5.917511 5.204024 2.282009 3.864900 0.000000 2.081811 5.193676 2.573655 4.317867 4.018354 7.303534 12.414119 3.876200 3.383888 4.804551 2.157341 5.101698 4.583033 6.315384 6.161348 2.642842 4.441119 1.100515 3.303938 7.650786 8.676262 5.459857 8.466975 10.046229 9.712166 11.089629 10.917928 5.291958 5.096159 5.528914 3.847113 5.162556 1.790417 0.000000 9.090150 8.683010 5.733979 10.173594 4.299447 3.994657 5.109687 8.333614 6.850335 4.537890 6.698377 2.976797 5.904205 2.175928 3.455189 5.511997 8.994630 8.028529 9.197291 1.096143 2.201063 10.504722 3.485084 2.760244 4.679690 4.164597 4.945324 3.161603 3.163254 6.394226 8.903762 8.570828 8.528114 8.063417 0.000000 3.461306 3.464348 6.980264 2.905298 6.920922 8.452342 14.063119 2.920785 4.301216 6.618836 4.774735 8.389777 5.401374 8.920726 7.967438 6.199725 2.209030 4.242552 2.778196 10.251606 10.698622 1.104909 9.826703 12.093532 10.572305 12.679995 11.952254 8.674740 8.896230 5.493344 2.561314 3.115357 3.950043 5.188065 11.060782 0.000000 4.485250 2.661304 7.553732 3.420117 6.918517 7.653070 13.156977 2.834261 4.246179 6.270634 5.174304 8.367331 4.934907 8.594127 7.440711 6.547475 2.186235 5.148482 3.387508 9.832490 10.045894 1.103405 8.998350 11.386040 9.543987 11.796955 10.919660 8.746016 8.990866 4.681100 3.105191 2.535904 5.014476 6.198083 10.750656 1.788494 0.000000 4.750871 3.977299 7.448161 4.449477 7.136106 8.292343 13.729355 3.552010 4.714980 6.714890 5.319514 8.531802 5.547246 8.920133 7.926412 6.608477 2.181724 5.088412 4.083618 10.175135 10.521196 1.104643 9.608751 11.865318 10.264260 12.376626 11.610472 8.688782 9.223192 5.524379 2.530808 2.504730 4.577551 6.123971 11.008494 1.785520 1.786199 0.000000 3.675065 0.998678 6.638284 2.084731 5.753693 6.352147 11.869647 1.991083 3.160930 5.013302 4.254319 7.175132 3.674905 7.321548 6.144763 5.539774 3.003349 4.540143 2.308336 8.540518 8.737605 3.150382 7.699084 10.078277 8.281519 10.505442 9.659025 7.843343 7.585142 3.377607 3.930409 3.422332 4.997731 5.421677 9.472805 3.344770 2.680854 4.201875 0.000000 11.166559 10.091549 8.178190 11.927661 6.449778 4.674770 2.698800 10.037778 8.667513 6.261343 8.805838 5.336867 7.475303 4.117106 4.864318 7.789196 10.688583 10.230943 11.055989 2.743006 2.179207 12.124776 3.483143 1.097551 3.940630 2.176623 3.460362 5.584047 5.584637 7.645108 10.769291 10.100970 10.735003 10.383244 2.536563 12.802357 12.200802 12.601517 10.892212 0.000000 9.578171 6.990781 8.551239 9.418547 6.208537 2.604159 4.613476 7.590025 6.790164 5.034561 7.704924 6.226843 5.369712 4.828409 3.940663 7.512147 8.207299 9.168539 8.863924 4.649366 3.465364 9.278510 2.166733 3.936893 1.094067 3.466506 2.171544 6.878302 6.875932 4.786343 8.770256 7.452410 9.659613 9.775236 5.617742 10.114072 8.951643 9.775255 7.733902 5.034425 0.000000 11.887451 9.485474 10.303119 11.853973 8.032670 4.577085 2.665572 10.023501 9.100997 7.079559 9.862040 7.646863 7.675622 6.134379 5.743476 9.426253 10.625199 11.358693 11.268827 5.383273 3.943098 11.744053 3.452266 3.448267 2.159608 2.196234 1.096849 8.180724 8.178425 7.218875 11.109037 9.843179 11.856086 11.860299 6.025382 12.589373 11.444845 12.197561 10.220741 4.359218 2.511935 0.000000 13.518412 11.522313 11.286018 13.753577 9.204264 6.196173 1.015978 11.887911 10.784240 8.534092 11.321981 8.452528 9.396299 6.992433 7.081585 10.621269 12.499843 12.821966 13.074400 5.856602 4.564651 13.737130 4.842563 3.366798 4.027110 2.101481 2.644169 8.839600 8.838580 9.137915 12.844551 11.743160 13.324765 13.179346 6.084160 14.553226 13.547451 14.176624 12.282019 3.711008 4.752511 2.427411 0.000000 13.306601 11.761406 10.600663 13.815018 8.725679 6.256450 1.016123 11.928638 10.676002 8.308405 11.003704 7.741920 9.366173 6.404739 6.845754 10.111046 12.557522 12.472401 13.037735 5.099360 4.091055 13.904996 4.879819 2.676784 4.558020 2.103439 3.376210 8.020900 8.020387 9.309512 12.764577 11.865775 12.975280 12.706428 5.031375 14.664058 13.844426 14.353256 12.545660 2.496599 5.518711 3.680227 1.742801 0.000000 C20H17N3O4 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 0 346.23169999999976 AuxInfo=1/0/N:22,17,27,25,20,24,13,12,18,21,14,26,11,9,23,10,15,16,19,8,7,6,5,3,4,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,22.2,24.1,25.1/rA:44OOO1O1NN2NCC3C3C3CC3C3C3C3CCC3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;;s2;s8;s5;s9;s5;s9s10;s12;s6s10s14;s3s5s11;s8;s1s11;s1s4s8;s14;s20;s17;s6s21;s21;s23;s7s24;s25s26;s12;s12;s13;s17;s17;s18;s18;s20;s22;s22;s22;s2;s24;s25;s27;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4627952 0.0845957 0.0746169 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= 19306 NPrTT= 100299 LenC2= 15275 LenP2D= 47740. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 4.22D-04 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 283 283 283 283 283 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1235.48584785457 -1235.55300247854 -0.067154623966 -1235.54366200527 0.009340473275 -1233.28397415172 2.259687853546 -1233.28410668586 -0.000132534142 -1232.84655330407 0.437553381791 -1231.98908339254 0.857469911527 -1221.38127285056 10.607810541980 -1234.94202975583 -13.560756905266 -1235.03987312986 -0.097843374029 -1235.91569732952 -0.875824199665 -1235.90142154768 0.014275781845 -1235.92527708122 -0.023855533542 -1235.96115009581 -0.035873014588 -1235.96256812669 -0.001418030879 -1235.96275076373 -0.000182637044 -1235.96281209673 -0.000061332998 -1235.96281624921 -0.000004152480 -1235.96281674474 -0.000000495533 -1235.96281685393 -0.000000109188 -1235.96281686058 -0.000000006654 -1235.96281686102 -0.000000000434 -1235.96281686136 -0.000000000345 -1235.96281686143 -0.000000000073 -1235.96281686121 0.000000000221 -1235.96281686 25 1.230168755625e+03 -7.532009255730e+03 2.741404300552e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300034 IEndB= 300034 NGot= 402653184 MDV= 402462511 LenX= 402462511 LenY= 402369654 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 402652436 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= 670000000 NMat= 135 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= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.99D-14 1.00D-09 XBig12= 1.82D+03 3.24D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.99D-14 1.00D-09 XBig12= 3.01D+02 2.39D+00. 132 vectors produced by pass 2 Test12= 1.99D-14 1.00D-09 XBig12= 1.48D+00 1.00D-01. 132 vectors produced by pass 3 Test12= 1.99D-14 1.00D-09 XBig12= 9.83D-04 5.00D-03. 114 vectors produced by pass 4 Test12= 1.99D-14 1.00D-09 XBig12= 2.06D-07 3.97D-05. 19 vectors produced by pass 5 Test12= 1.99D-14 1.00D-09 XBig12= 2.80D-11 4.57D-07. 2 vectors produced by pass 6 Test12= 1.99D-14 1.00D-09 XBig12= 5.51D-15 6.71D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 663 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 301.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 509.489 -34.410 266.203 -0.752 8.907 128.401 941.968 -116.923 624.764 5.663 40.009 215.359 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8570S 2017-10-18T03:05:15.000+02:00 -18.81877 -18.77088 -18.76281 -18.72986 -14.06829 -14.03319 -14.01376 -10.03814 -10.00459 -9.98784 -9.97645 -9.97137 -9.97100 -9.96379 -9.95818 -9.95234 -9.94239 -9.94145 -9.94053 -9.93522 -9.92937 -9.92719 -9.92180 -9.91734 -9.91418 -9.91142 -9.88512 -1.01932 -0.95532 -0.95360 -0.93185 -0.90483 -0.87689 -0.86501 -0.78836 -0.77842 -0.75701 -0.72428 -0.72361 -0.70981 -0.68647 -0.67242 -0.65675 -0.63789 -0.61368 -0.58157 -0.57371 -0.56670 -0.55867 -0.55032 -0.51402 -0.51109 -0.50488 -0.49639 -0.48984 -0.46330 -0.45699 -0.45339 -0.44774 -0.44082 -0.42666 -0.42216 -0.41178 -0.40929 -0.39958 -0.39345 -0.38886 -0.38636 -0.38333 -0.38281 -0.37195 -0.36643 -0.36221 -0.35634 -0.35492 -0.34950 -0.34066 -0.33214 -0.32753 -0.32562 -0.31728 -0.31157 -0.30716 -0.28756 -0.28129 -0.27467 -0.26569 -0.26023 -0.23932 -0.23123 -0.22774 -0.22105 -0.20809 -0.20148 -0.18640 -0.10532 -0.08114 -0.06023 -0.04598 -0.03248 -0.01709 0.02339 0.03696 0.04329 0.05854 0.06214 0.07621 0.07995 0.08353 0.08432 0.09564 0.10004 0.10824 0.11415 0.11591 0.12356 0.12921 0.13473 0.14104 0.14386 0.14701 0.15143 0.15575 0.16071 0.16334 0.17564 0.17754 0.18173 0.18429 0.18931 0.19343 0.19690 0.20127 0.20525 0.21052 0.21570 0.21868 0.22553 0.23903 0.24125 0.24464 0.24913 0.25287 0.26115 0.26272 0.26517 0.27358 0.27986 0.28510 0.28680 0.29299 0.29579 0.29975 0.30617 0.31132 0.31715 0.31906 0.33009 0.33320 0.33682 0.33723 0.34552 0.34922 0.35182 0.35489 0.35717 0.36064 0.36725 0.37163 0.37510 0.37663 0.38294 0.38372 0.39177 0.39600 0.40752 0.41006 0.41676 0.42280 0.42572 0.43267 0.43776 0.44693 0.44999 0.45673 0.47504 0.48121 0.48628 0.49174 0.49591 0.50201 0.51468 0.51803 0.52344 0.53193 0.53506 0.54800 0.54996 0.56311 0.57439 0.58789 0.59339 0.61009 0.61578 0.62631 0.62906 0.64050 0.65751 0.65983 0.67050 0.67510 0.68822 0.69258 0.71697 0.71862 0.73742 0.75133 0.77439 0.78026 0.78780 0.79929 0.80532 0.81846 0.83161 0.84059 0.85741 0.86152 0.88417 0.88937 0.89251 0.89848 0.91744 0.92903 0.92994 0.93986 0.94725 0.95850 0.96880 0.98459 0.99033 0.99452 1.00216 1.02415 1.02695 1.04770 1.05888 1.07099 1.07903 1.08425 1.08901 1.09855 1.10935 1.13143 1.13214 1.14307 1.15566 1.16982 1.17808 1.18881 1.19930 1.21877 1.24093 1.26713 1.30570 1.31675 1.33614 1.34736 1.37708 1.41576 1.43105 1.44859 1.48776 1.53009 1.67063 1.71966 1.76122 1.78801 22.27018 22.38693 22.44885 22.46696 22.52148 22.54450 22.56050 22.56493 22.57318 22.60756 22.61147 22.64417 22.65144 22.66423 22.69504 22.70378 22.74324 22.75382 22.77294 22.79293 31.46816 31.49850 31.56038 41.49178 41.55116 41.56963 41.58278 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 O O O O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.187672 -0.474556 -0.285891 -0.244798 -0.264710 0.044438 -0.696403 -0.049503 0.450076 0.433237 0.001901 -0.506332 -0.482106 0.388382 -0.324627 0.014559 -0.393008 -0.467222 0.155050 -0.513052 0.517393 -0.703922 -0.100066 -0.625707 -0.311740 0.526508 -0.421552 0.271660 0.273692 0.316012 0.214616 0.240835 0.241586 0.287444 0.256367 0.232783 0.240348 0.221032 0.370884 0.229421 0.267632 0.227449 0.315257 0.314307 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 N N N C C C C C C C C C C C C C C C C C C C C -0.187672 -0.103672 -0.285891 -0.244798 -0.264710 0.044438 -0.066839 -0.049503 0.450076 0.433237 0.001901 0.039020 -0.166094 0.388382 -0.324627 0.014559 0.062443 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