Gaussian 09 GINC-KIMIK2073 CBGUSER 000291908 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 200.14859999999993 0 1 AuxInfo=1/0/N:16,15,14,12,11,8,7,10,9,13,4,3,6,5,2,1/rA:42OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s6s9;s7;s8s11;s1;s13;s14;s15;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14824.inp" -scrdir="/scratch/" chk=000291908.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 000291908 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 13 6 33 4 5 7 17 6 8 18 9 19 10 20 11 21 22 12 23 24 10 25 26 27 28 12 29 30 31 32 14 34 35 15 36 37 16 38 39 40 41 42 1.4464 1.4486 1.4458 0.972 1.5466 1.547 1.5395 1.1172 1.5434 1.5375 1.1205 1.5407 1.112 1.5377 1.1108 1.5341 1.1044 1.1102 1.5337 1.109 1.1051 1.5303 1.1061 1.1062 1.1029 1.1121 1.5356 1.1066 1.1058 1.1075 1.1054 1.5291 1.1029 1.103 1.5323 1.1089 1.1082 1.5268 1.1079 1.108 1.0963 1.0964 1.0957 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 5 6 4 4 4 5 5 7 3 3 3 6 6 8 1 1 1 3 3 9 2 2 2 4 4 10 3 3 3 11 11 21 4 4 4 12 12 23 5 5 5 10 10 25 6 6 6 9 9 27 7 7 7 12 12 29 8 8 8 11 11 31 1 1 1 14 14 34 13 13 13 15 15 36 14 14 14 16 16 38 15 15 15 40 40 41 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 16 16 16 13 33 5 7 17 7 17 17 6 8 18 8 18 18 3 9 19 9 19 19 4 10 20 10 20 20 11 21 22 21 22 22 12 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 14 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 40 41 42 41 42 42 114.8718 110.832 110.8409 109.9769 108.9048 110.7868 107.5043 108.7512 109.7015 110.574 108.5408 111.0211 107.9581 108.969 104.8303 110.7281 108.6397 111.3399 110.7684 110.377 104.4242 109.6134 107.3311 111.4877 112.1007 111.5344 111.1509 110.2572 108.9366 110.112 110.2795 105.9696 110.7448 108.9173 110.535 110.4384 110.1123 105.9816 111.3109 109.8823 109.4905 109.5458 110.4389 106.0356 110.8393 110.8392 108.7335 110.6008 109.1713 106.5308 111.4198 109.8801 109.7282 109.7089 109.8591 106.105 111.3254 109.6364 109.9233 109.689 110.0288 106.1022 103.3002 109.3706 108.9886 112.567 112.4664 109.8846 111.377 109.2947 109.4546 110.8005 110.8024 104.9037 111.4726 109.9806 109.9685 109.6441 109.6282 105.9983 111.6194 111.5986 111.24 107.2466 107.4552 107.4487 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 13 13 13 5 5 5 33 33 33 5 5 5 7 7 7 17 17 17 4 4 4 7 7 7 17 17 17 4 4 4 5 5 5 17 17 17 3 3 3 8 8 8 18 18 18 3 3 3 6 6 6 18 18 18 1 1 1 3 3 3 19 19 19 2 2 2 4 4 4 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 29 29 29 30 30 30 1 1 1 34 34 34 35 35 35 13 13 13 36 36 36 37 37 37 14 14 14 38 38 38 39 39 39 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 5 5 5 13 13 13 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 3 9 19 14 34 35 4 10 20 6 8 18 6 8 18 6 8 18 1 9 19 1 9 19 1 9 19 11 21 22 11 21 22 11 21 22 2 10 20 2 10 20 2 10 20 12 23 24 12 23 24 12 23 24 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 12 29 30 12 29 30 12 29 30 11 31 32 11 31 32 11 31 32 6 27 28 6 27 28 6 27 28 8 31 32 8 31 32 8 31 32 15 36 37 15 36 37 15 36 37 16 38 39 16 38 39 16 38 39 40 41 42 40 41 42 40 41 42 -164.2351 75.5866 -45.7827 175.0545 54.9808 -65.1691 -171.9516 -52.402 68.8902 -56.5548 -179.3324 61.1889 -179.4041 57.8182 -61.6604 61.5157 -61.262 179.2593 -63.893 55.8775 179.1051 58.4861 178.2565 -58.5158 177.1881 -63.0415 60.1862 -56.8109 -179.2082 64.9003 -179.6921 57.9106 -57.9809 62.3633 -60.034 -175.9255 175.7562 57.4788 -68.3677 -61.7312 179.9915 54.1449 57.6501 -60.6273 173.5262 -57.479 -179.1161 64.8328 -179.4848 58.8781 -57.1729 61.741 -59.8961 -175.9472 61.0898 -60.441 -176.5193 -55.1203 -176.6511 67.2706 -178.5713 59.8979 -56.1803 -172.2261 64.5624 -52.2177 -57.1086 179.68 62.8998 69.05 -54.1614 -170.9416 55.5497 -66.2583 177.4435 178.0311 56.2231 -60.0751 -65.3752 172.8168 56.5186 55.8153 -65.7388 177.9947 176.5537 54.9996 -61.2669 -66.7429 171.703 55.4365 55.3717 178.7205 -64.375 177.0983 -59.5529 57.3516 -66.4704 56.8783 173.7828 -54.8632 66.6602 -176.9816 67.044 -171.4326 -55.0744 -176.6811 -55.1577 61.2005 178.5362 55.7789 -58.5933 -63.6033 173.6394 59.2671 61.1773 -61.58 -175.9522 179.9312 58.1007 -58.2668 -58.1799 179.9896 63.6221 57.8367 -63.9937 179.6387 -60.018 59.9759 179.9678 62.007 -177.999 -58.0072 177.9832 -62.0229 57.969 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 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 42 42 42 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= 11026 NPrTT= 54370 LenC2= 10108 LenP2D= 32644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.09D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.00344 0.00408 0.00457 0.00464 0.00490 0.00517 0.00571 0.00663 0.00966 0.01093 0.01445 0.01522 0.02287 0.02414 0.03500 0.03534 0.03543 0.03604 0.03758 0.04100 0.04158 0.04435 0.04595 0.04714 0.04740 0.04795 0.04813 0.04823 0.04840 0.04862 0.04922 0.05278 0.05370 0.05495 0.05500 0.05573 0.05706 0.05775 0.05928 0.06302 0.06626 0.06925 0.06991 0.07889 0.08025 0.08036 0.08062 0.08067 0.08120 0.08170 0.08263 0.08349 0.08437 0.10071 0.10915 0.11155 0.12030 0.12132 0.12194 0.12837 0.13025 0.13576 0.14854 0.15099 0.15897 0.16000 0.16004 0.16074 0.16970 0.17413 0.19712 0.20218 0.21494 0.21887 0.22448 0.22733 0.25740 0.26138 0.26950 0.27342 0.27518 0.28067 0.28360 0.28463 0.28866 0.28893 0.29396 0.29599 0.29904 0.30447 0.31691 0.32136 0.32298 0.32341 0.32560 0.32627 0.32738 0.32751 0.32809 0.32819 0.32864 0.32892 0.32977 0.33028 0.33067 0.33085 0.33131 0.33213 0.33253 0.33328 0.33352 0.33557 0.34090 0.34152 0.34423 0.36568 0.39112 0.41037 0.52838 RFO step: Lambda=-1.43033154D-08. 1 2 3 0.00163611 0.00000271 0.00000000 0.00000204 0.00000001 0.00000001 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 2.79576 2.77280 2.79514 1.87250 2.94337 2.92120 2.92536 2.10652 2.91106 2.92461 2.09692 2.92390 2.10795 2.91394 2.11120 2.92174 2.09671 2.09118 2.92026 2.08695 2.10153 2.92119 2.09122 2.09703 2.09728 2.09087 2.92448 2.09875 2.09336 2.09699 2.09315 2.89631 2.10651 2.10364 2.92237 2.09273 2.09245 2.91757 2.09640 2.09657 2.09031 2.09036 2.08900 1.99183 1.89466 1.95366 1.93627 1.87817 1.95592 1.85178 1.88294 1.92491 1.93160 1.88444 1.95262 1.86902 1.89873 1.87295 1.94150 1.89191 1.94165 1.90165 1.91287 1.86456 1.93943 1.90738 1.95259 1.89935 1.89969 1.95215 1.91155 1.89191 1.92211 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0.00006 0.00008 0.00006 -0.00013 -0.00010 -0.00010 -0.00012 -0.00009 -0.00008 -0.00012 -0.00009 -0.00009 0.00000 -0.00004 0.00001 -0.00003 -0.00007 -0.00002 -0.00001 -0.00005 0.00000 0.00068 0.00059 0.00065 0.00056 0.00047 0.00053 0.00066 0.00057 0.00063 -0.00007 -0.00006 -0.00007 0.00000 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00017 0.00016 0.00017 0.00018 0.00017 0.00018 0.00013 0.00012 0.00013 2.79568 2.77287 2.79511 1.87253 2.94331 2.92127 2.92536 2.10653 2.91108 2.92460 2.09693 2.92393 2.10795 2.91395 2.11122 2.92174 2.09672 2.09120 2.92027 2.08694 2.10154 2.92112 2.09124 2.09703 2.09729 2.09087 2.92448 2.09875 2.09335 2.09700 2.09314 2.89631 2.10651 2.10363 2.92231 2.09273 2.09245 2.91758 2.09640 2.09658 2.09032 2.09036 2.08900 1.99174 1.89459 1.95366 1.93626 1.87820 1.95588 1.85177 1.88296 1.92487 1.93163 1.88443 1.95258 1.86905 1.89876 1.87303 1.94150 1.89199 1.94163 1.90152 1.91286 1.86459 1.93938 1.90743 1.95255 1.89931 1.89974 1.95217 1.91153 1.89189 1.92208 1.91924 1.86463 1.94714 1.90317 1.90243 1.93768 1.90590 1.86543 1.93246 1.92876 1.89145 1.92538 1.92382 1.86039 1.93719 1.92246 1.89067 1.91947 1.91125 1.88171 1.93993 1.91094 1.91910 1.90309 1.92570 1.86339 1.93960 1.90498 1.92237 1.90506 1.92516 1.86497 1.88077 1.91379 1.93393 1.93147 1.92292 1.88139 1.96376 1.89824 1.89763 1.91863 1.92010 1.86251 1.96352 1.90968 1.91083 1.91014 1.91061 1.85594 1.93596 1.93664 1.94548 1.87803 1.88252 1.88257 -2.80278 1.35285 -0.75149 3.01735 0.91384 -1.16088 -3.05867 -0.92443 1.17234 -0.94900 -3.11908 1.08771 3.13517 0.96509 -1.11130 1.07906 -1.09102 3.11577 -1.16852 0.95895 3.06960 1.01973 -3.13598 -1.02533 3.07065 -1.08506 1.02559 -0.96308 -3.09902 1.15580 3.12233 0.98639 -1.04198 1.09013 -1.04581 -3.07418 3.09128 0.96533 -1.13440 -1.03392 3.12331 1.02359 1.04502 -1.08093 3.10253 -0.97863 -3.12514 1.12745 -3.13280 1.00387 -1.02673 1.08908 -1.05744 -3.08804 1.11890 -1.01979 -3.05232 -0.96830 -3.10699 1.14367 -3.07229 1.07221 -0.96031 -3.07580 1.07730 -0.97693 -0.99341 -3.12350 1.10546 1.10606 -1.02403 -3.07826 0.96030 -1.14329 3.09783 3.09021 0.98662 -1.05545 -1.14271 3.03689 0.99482 0.97830 -1.12364 3.11717 3.10500 1.00306 -1.03931 -1.12575 3.05550 1.01313 0.98264 3.11446 -1.10396 3.12329 -1.02807 1.03669 -1.11005 1.02178 3.08653 -0.96056 1.14132 -3.09783 1.14766 -3.03364 -0.98961 -3.09427 -0.99238 1.05165 -3.13034 1.02286 -0.99892 -1.03799 3.11521 1.09343 1.04098 -1.08900 -3.11078 -3.13125 1.02484 -1.00275 -1.01286 -3.13995 1.11564 1.03327 -1.09382 -3.12141 -1.03603 1.05051 -3.13408 1.09080 -3.10585 -1.00726 3.11853 -1.07812 1.02048 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000004 0.008047 0.001636 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.952011e-08 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 1 1 2 2 3 3 3 3 4 4 4 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 16 16 16 5 13 6 33 4 5 7 17 6 8 18 9 19 10 20 11 21 22 12 23 24 10 25 26 27 28 12 29 30 31 32 14 34 35 15 36 37 16 38 39 40 41 42 1.4795 1.4673 1.4791 0.9909 1.5576 1.5458 1.548 1.1147 1.5405 1.5476 1.1096 1.5473 1.1155 1.542 1.1172 1.5461 1.1095 1.1066 1.5453 1.1044 1.1121 1.5458 1.1066 1.1097 1.1098 1.1064 1.5476 1.1106 1.1078 1.1097 1.1076 1.5327 1.1147 1.1132 1.5465 1.1074 1.1073 1.5439 1.1094 1.1095 1.1061 1.1062 1.1055 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 5 6 4 4 4 5 5 7 3 3 3 6 6 8 1 1 1 3 3 9 2 2 2 4 4 10 3 3 3 11 11 21 4 4 4 12 12 23 5 5 5 10 10 25 6 6 6 9 9 27 7 7 7 12 12 29 8 8 8 11 11 31 1 1 1 14 14 34 13 13 13 15 15 36 14 14 14 16 16 38 15 15 15 40 40 41 1 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 16 16 16 13 33 5 7 17 7 17 17 6 8 18 8 18 18 3 9 19 9 19 19 4 10 20 10 20 20 11 21 22 21 22 22 12 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 12 29 30 29 30 30 11 31 32 31 32 32 14 34 35 34 35 35 15 36 37 36 37 37 16 38 39 38 39 39 40 41 42 41 42 42 114.1237 108.5561 111.9362 110.9399 107.6111 112.0658 106.0992 107.8847 110.2893 110.6726 107.9702 111.877 107.0869 108.7889 107.3122 111.2396 108.3987 111.2481 108.9563 109.5992 106.8314 111.1214 109.2848 111.8749 108.8246 108.844 111.8497 109.5239 108.3983 110.1287 109.9637 106.8334 111.563 109.0443 109.0045 111.0204 109.1989 106.8789 110.7198 110.5083 108.375 110.3201 110.2239 106.5922 110.9879 110.1499 108.3311 109.9774 109.5065 107.814 111.1493 109.49 109.9564 109.0399 110.334 106.7635 111.1322 109.1486 110.1444 109.1518 110.3024 106.8533 107.765 109.6565 110.8051 110.6622 110.1704 107.7952 112.5109 108.7619 108.7319 109.9274 110.0143 106.7138 112.5029 109.4152 109.4793 109.4435 109.4715 106.3392 110.9236 110.9615 111.4679 107.6032 107.8593 107.8629 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 13 13 13 5 5 5 33 33 33 5 5 5 7 7 7 17 17 17 4 4 4 7 7 7 17 17 17 4 4 4 5 5 5 17 17 17 3 3 3 8 8 8 18 18 18 3 3 3 6 6 6 18 18 18 1 1 1 3 3 3 19 19 19 2 2 2 4 4 4 20 20 20 3 3 3 21 21 21 22 22 22 4 4 4 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 7 7 7 29 29 29 30 30 30 1 1 1 34 34 34 35 35 35 13 13 13 36 36 36 37 37 37 14 14 14 38 38 38 39 39 1 1 1 1 1 1 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 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 5 5 5 13 13 13 6 6 6 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 3 9 19 14 34 35 4 10 20 6 8 18 6 8 18 6 8 18 1 9 19 1 9 19 1 9 19 11 21 22 11 21 22 11 21 22 2 10 20 2 10 20 2 10 20 12 23 24 12 23 24 12 23 24 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 12 29 30 12 29 30 12 29 30 11 31 32 11 31 32 11 31 32 6 27 28 6 27 28 6 27 28 8 31 32 8 31 32 8 31 32 15 36 37 15 36 37 15 36 37 16 38 39 16 38 39 16 38 39 40 41 42 40 41 42 40 41 -160.6656 77.4358 -43.1318 172.7459 52.2221 -66.652 -175.2018 -52.9154 67.2172 -54.3657 -178.7055 62.3288 179.6374 55.2976 -63.668 61.8329 -62.5069 178.5275 -66.9504 54.9428 175.8801 58.4288 -179.6779 -58.7406 175.9384 -62.1684 58.7689 -55.1832 -177.5655 66.2188 178.8921 56.5098 -59.7059 62.4547 -59.9276 -176.1433 177.117 55.3047 -64.9995 -59.2387 178.9489 58.6447 59.8742 -61.9381 177.7576 -56.0707 -179.0572 64.5989 -179.499 57.5146 -58.8294 62.3984 -60.5881 -176.932 64.0951 -58.445 -174.9009 -55.4878 -178.0279 65.5162 -176.0472 61.4128 -55.0431 -176.2337 61.7238 -55.9779 -56.9203 -178.9627 63.3356 63.3726 -58.6698 -176.3715 55.0223 -65.5061 177.4926 177.0584 56.53 -60.4713 -65.4716 174.0 56.9987 56.0519 -64.3814 178.6003 177.9037 57.4704 -59.5478 -64.504 175.0627 58.0445 56.3084 178.4513 -63.247 178.958 -58.899 59.4026 -63.5944 58.5486 176.8502 -55.036 65.3954 -177.4931 65.7578 -173.8109 -56.6993 -177.2877 -56.8563 60.2552 -179.3942 58.5718 -57.2711 -59.5046 178.4614 62.6185 59.6059 -62.428 -178.271 -179.4039 58.7225 -57.4491 -58.0324 -179.906 63.9224 59.2015 -62.6721 -178.8438 -59.3695 60.1809 -179.5792 62.4881 -177.9616 -57.7217 178.6713 -61.7783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:16,15,14,12,11,8,7,10,9,13,4,3,6,5,2,1/rA:42OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s6s9;s7;s8s11;s1;s13;s14;s15;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.444986 0.000000 2.372920 3.745398 0.000000 2.890333 2.363109 1.546628 0.000000 1.446388 4.233376 1.547015 2.547118 0.000000 3.504446 1.445834 2.526585 1.543409 2.955745 0.000000 2.826993 4.889080 1.539472 2.527631 2.540402 3.890023 0.000000 4.281945 2.853821 2.535192 1.537484 3.908917 2.539367 2.962087 0.000000 2.458316 3.788388 2.549860 2.980959 1.540718 2.525978 3.912010 4.401532 0.000000 2.967091 2.438745 2.972211 2.546618 2.535629 1.537687 4.389657 3.908928 1.530307 0.000000 4.230763 5.146848 2.535305 2.958854 3.906129 4.387998 1.534102 2.534454 5.084832 5.301765 0.000000 4.558416 4.248227 2.967737 2.527177 4.401159 3.899388 2.536199 1.533716 5.309353 5.073768 1.535630 0.000000 1.448635 5.612622 3.709097 4.311313 2.439896 4.715335 4.043470 5.728683 3.102586 3.810243 5.520663 5.959834 0.000000 2.335802 6.149722 4.651423 4.969971 3.691815 5.537410 4.679896 6.259979 4.416698 4.765669 6.016128 6.294113 1.529126 0.000000 3.729082 7.499481 6.072525 6.460194 4.949368 6.903054 6.093769 7.783646 5.505832 5.945543 7.466494 7.812887 2.528679 1.532283 0.000000 4.862561 8.304369 7.150928 7.364789 6.208730 7.903980 7.004871 8.564670 6.824274 7.066065 8.237307 8.457945 3.886860 2.528225 1.526834 0.000000 3.338174 4.083208 1.117223 2.181727 2.163596 2.768260 2.173462 2.779068 2.789282 3.342516 2.788386 3.341909 4.552342 5.647322 7.006435 8.163110 0.000000 2.528179 2.560830 2.179406 1.120537 2.785197 2.168909 2.768061 2.177035 3.338203 2.774952 3.329093 2.778270 3.889655 4.237390 5.743572 6.497038 3.101810 0.000000 2.087280 5.304363 2.202231 3.519052 1.112007 3.968906 2.788899 4.729967 2.191687 3.501592 4.218410 5.031815 2.592177 3.963669 5.030952 6.377268 2.510202 3.804894 0.000000 4.308212 2.069088 2.870267 2.214948 3.439554 1.110788 4.277489 2.775418 2.873240 2.202779 4.605974 4.210586 5.497506 6.470329 7.813529 8.892859 2.656749 3.113987 4.281665 0.000000 3.196968 5.835608 2.183326 3.493084 2.770982 4.702165 1.104371 3.966953 4.215005 5.011025 2.176750 3.493745 4.136803 4.893126 6.159306 7.151310 2.510096 3.779296 2.558686 4.977531 0.000000 2.433988 5.024626 2.170656 2.795793 2.753272 4.201155 1.110181 3.383283 4.176816 4.533766 2.183250 2.834854 3.557460 3.871080 5.300644 6.067333 3.088806 2.570160 3.097366 4.824185 1.768269 0.000000 4.915977 2.474972 3.491584 2.167777 4.708681 2.760348 3.964032 1.108981 5.002762 4.188475 3.498766 2.184034 6.330001 6.716335 8.227442 8.895942 3.788423 2.494315 5.632947 3.068871 5.012515 4.203138 0.000000 4.923469 3.239034 2.826192 2.185669 4.242781 2.770269 3.397097 1.105115 4.580553 4.205168 2.839457 2.176971 6.350190 7.065357 8.568007 9.455185 2.611806 3.102097 4.944576 2.545147 4.227612 4.082330 1.768043 0.000000 2.724482 4.592562 3.507218 3.974813 2.180933 3.483344 4.714302 5.448280 1.106116 2.167475 6.013514 6.295872 2.816107 4.179144 5.009019 6.402838 3.803011 4.139829 2.527807 3.876764 4.891134 4.833376 6.005670 5.679642 0.000000 3.405647 4.179829 2.849070 3.426790 2.175971 2.831928 4.260417 4.631429 1.106215 2.178958 5.290384 5.608709 4.047301 5.439015 6.487942 7.852799 2.633030 4.057976 2.498055 2.735282 4.439475 4.766859 5.296353 4.542918 1.767260 0.000000 3.975739 2.746886 3.980574 3.508917 3.497292 2.188039 5.447544 4.720972 2.178520 1.102905 6.303532 6.011155 4.621302 5.585622 6.621223 7.750428 4.171782 3.780472 4.345932 2.519535 6.031044 5.634222 4.867823 4.882510 2.509708 2.506452 0.000000 2.657352 2.621415 3.372349 2.801127 2.808707 2.167888 4.562427 4.213247 2.167123 1.112119 5.540920 5.221447 3.364065 4.032030 5.189857 6.185889 4.024262 2.563237 3.820742 3.102911 5.245871 4.431734 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2.621003 3.183297 3.106804 2.544179 1.785287 0.000000 5.941078 9.859948 8.314125 8.775955 7.208974 9.232240 8.211023 10.053274 7.783212 8.241374 9.559591 9.963204 4.757059 3.534468 2.203392 1.105451 9.226818 8.031626 7.207046 10.096158 8.165135 7.376447 10.495058 10.844291 7.215811 8.739581 8.865256 7.456020 10.383284 9.665430 9.366127 10.998282 10.236090 4.948563 4.938132 3.824859 3.829401 2.524931 2.530077 1.787623 1.787681 0.000000 0.7179874 0.2620553 0.2250167 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= 206 207 207 207 207 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 11026 NPrTT= 54370 LenC2= 10028 LenP2D= 32250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.14D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -698.172937502804 -698.272077109330 -0.099139606526 -698.575592193126 -0.303515083797 -698.581980271193 -0.006388078067 -698.587315119647 -0.005334848453 -698.587513489357 -0.000198369710 -698.587528404546 -0.000014915189 -698.587444464091 0.000083940454 -698.587444687845 -0.000000223753 -698.587444917753 -0.000000229909 -698.587444976329 -0.000000058576 -698.587444981834 -0.000000005505 -698.587444982084 -0.000000000250 -698.587444982104 -0.000000000020 -698.587444982129 -0.000000000025 -698.587444982 15 6.953872114738e+02 -4.063846128495e+03 1.451579314869e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 402653184 MDV= 147602844 LenX= 147602844 LenY= 147557459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.35103771e-01 4.39896458e-01 -9.43961830e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001688319 -0.002526925 0.007316713 0.007134948 -0.003720333 0.022835886 -0.004038551 -0.002213423 -0.005665080 0.002052465 0.004905910 -0.006166915 0.012252243 0.002475320 -0.001761576 -0.008959805 -0.002435764 0.005615458 -0.002358493 -0.002923941 0.000288544 0.000611607 0.003467631 0.010346002 -0.004959906 0.002492295 -0.009042236 -0.001959735 -0.002198278 0.002502620 0.000025550 -0.007913698 0.000546623 0.005350349 -0.002739175 0.003383795 0.005865575 -0.002001701 0.014836457 -0.004210880 0.001674940 -0.003699138 -0.001909056 0.000095545 -0.000290205 -0.005799582 -0.000422360 0.001284827 -0.001461874 -0.000128392 0.002066842 0.004985553 0.002778822 -0.006143559 0.002209430 -0.000816163 -0.002843276 -0.001465468 -0.005061923 -0.007396403 -0.000389835 -0.001160334 -0.003559208 0.002491852 0.001539517 -0.000955521 -0.000957438 -0.000965539 -0.001884768 0.001251676 -0.000194909 -0.004358394 -0.000764455 0.000413902 -0.001664627 0.001628241 -0.001122342 -0.001448284 0.001701915 0.004095629 -0.002091131 0.004277130 -0.001328186 -0.000763152 0.001761392 0.001472524 -0.001601014 -0.000034679 -0.001838435 0.000287442 -0.001806609 0.000389785 0.000215381 0.001763707 -0.000889169 0.000594483 -0.000677138 0.016223885 -0.002272258 -0.004462287 -0.002866318 -0.005021023 -0.007385503 0.003467897 -0.002034576 -0.000832376 0.001994619 -0.002591677 -0.000542947 -0.000350367 -0.003251363 0.000292511 -0.000838768 -0.000656827 0.000370345 0.001032182 -0.000002758 0.002156709 -0.006111133 0.000865965 0.002031657 0.004252248 0.004426851 -0.006926560 -0.000005073 -0.000248922 0.022835886 0.004538490 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -698.595264998061 -698.595280811937 -0.000015813876 -698.595280821380 -0.000000009443 -698.595280837720 -0.000000016340 -698.595280841600 -0.000000003881 -698.595280841874 -0.000000000274 -698.595280841891 -0.000000000017 -698.595280842 7 6.948783599159e+02 -4.026479860869e+03 1.433157320693e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=259882033. IVT= 156010 IEndB= 156010 NGot= 402653184 MDV= 147602844 LenX= 147602844 LenY= 147557459 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.749684 -18.745607 -9.939741 -9.935762 -9.934542 -9.894027 -9.892788 -9.891396 -9.887398 -9.886553 -9.881774 -9.880808 -9.877288 -9.874825 -9.874720 -9.869715 -0.919629 -0.912039 -0.756335 -0.717930 -0.709480 -0.674437 -0.657058 -0.643283 -0.621738 -0.563511 -0.548696 -0.538385 -0.518767 -0.514797 -0.486171 -0.484259 -0.439441 -0.429958 -0.420914 -0.416539 -0.399601 -0.389106 -0.381715 -0.374399 -0.373917 -0.363460 -0.347305 -0.344813 -0.340178 -0.332500 -0.316516 -0.312590 -0.307357 -0.303537 -0.293342 -0.290425 -0.289014 -0.280634 -0.279972 -0.277646 -0.267240 -0.261086 -0.250954 -0.241146 -0.233025 -0.205157 -0.194462 0.048768 0.060045 0.081027 0.089728 0.095444 0.100855 0.104004 0.112634 0.116566 0.123541 0.132972 0.137054 0.140356 0.144593 0.147626 0.150783 0.155782 0.158592 0.166278 0.170762 0.172451 0.175653 0.178598 0.179416 0.187741 0.191391 0.194272 0.197393 0.200723 0.205871 0.211490 0.215147 0.220126 0.227364 0.233385 0.237010 0.239400 0.245032 0.249615 0.255606 0.269174 0.270975 0.275750 0.281017 0.295040 0.295798 0.302113 0.309488 0.317420 0.323057 0.326741 0.339338 0.348361 0.350867 0.362047 0.366954 0.377406 0.385942 0.390227 0.403638 0.408267 0.417846 0.421112 0.435042 0.448429 0.460018 0.472724 0.477731 0.488120 0.491064 0.498311 0.506384 0.510263 0.520481 0.536629 0.546208 0.566375 0.571194 0.585363 0.635003 0.650652 0.661572 0.716355 0.737582 0.795483 0.806864 0.820565 0.833019 0.847326 0.854736 0.862869 0.906256 0.919842 0.933119 0.938246 0.966304 0.968306 0.975838 0.986608 0.993759 1.013306 1.018468 1.029007 1.044350 1.064256 1.072365 1.077572 1.084562 1.098442 1.113496 1.128095 1.132269 1.137309 1.154414 1.175320 1.179750 1.184123 1.190449 1.196855 1.213992 1.239806 1.242477 1.252772 1.292660 1.350800 1.392208 1.424775 1.430326 1.444623 1.536375 1.551845 1.741820 1.858163 22.444485 22.501107 22.570871 22.575653 22.593551 22.629082 22.634245 22.646011 22.664545 22.680791 22.696021 22.702155 22.724272 22.728516 41.540527 41.588953 29.117571 29.118209 15.959264 15.959805 15.959111 15.956910 15.959198 15.957216 15.956696 15.957344 15.956962 15.957767 15.958390 15.957324 15.958342 15.957325 2.436957 2.520725 1.387114 1.354928 1.396779 1.509839 1.432005 1.479049 1.545096 1.524615 1.454046 1.424589 1.349228 1.316979 1.380502 1.139960 1.445145 1.032050 1.269002 1.058850 1.107955 1.139528 1.023440 1.032857 1.075012 1.082359 1.248169 1.320972 1.238949 1.276647 1.341056 1.172608 1.357045 1.250562 1.292476 1.217132 1.258954 1.293233 1.263934 1.099401 1.737632 1.369022 1.681969 1.446158 1.655084 2.174535 2.177599 1.500816 1.630295 1.300040 1.115974 1.072643 1.104886 1.200292 1.321830 1.068374 1.293619 1.181496 1.070923 1.226095 1.233537 1.196566 1.328132 1.358957 1.244442 1.129347 1.249224 1.193587 1.276671 1.217940 0.902690 1.344109 1.369921 1.306119 1.378466 1.422750 1.332700 1.285636 1.314692 1.516375 1.317758 1.564887 1.458971 1.510049 1.508851 1.461126 1.467487 1.710593 1.388931 1.404412 1.451505 1.620434 1.552639 1.422492 1.273256 1.324013 1.366526 1.687667 1.723799 1.667842 1.624656 1.580136 1.675263 1.821636 2.264045 1.619406 1.610838 2.200921 2.158669 1.551644 2.035741 2.268832 2.243402 1.996725 2.355493 2.310005 2.128619 2.210456 2.432694 2.406782 2.338881 1.904171 2.011240 2.145938 2.222658 2.004615 2.026154 1.990487 1.885286 2.061973 2.021634 2.259330 2.413067 2.580189 2.233922 2.798775 2.582262 2.877129 2.940599 2.925679 3.031001 2.985517 3.027816 3.039582 3.007133 3.018081 2.983056 2.885936 2.736044 2.780805 2.747146 2.877828 3.008661 2.894034 2.609638 2.718767 2.762438 2.747070 2.667660 2.723243 2.718379 2.672668 2.666322 2.690149 2.709959 2.697537 2.741536 2.669360 2.747413 2.796379 2.849997 3.054098 2.841120 2.801825 2.822220 3.034211 3.197962 3.184568 4.926082 5.160214 57.419223 57.412931 57.414274 57.412805 57.409857 57.409573 57.402785 57.395638 57.374054 57.369972 57.368160 57.395977 57.391404 57.389510 105.847305 105.844114 6.948783599159D+02 PT2323.100S 2018-04-10T16:07:06.000+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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.288912 -0.448442 -0.143002 -0.049089 -0.031929 -0.154366 -0.459667 -0.484342 -0.481225 -0.454858 -0.407904 -0.414798 -0.248332 -0.376526 -0.352169 -0.702281 0.214880 0.267774 0.192616 0.209744 0.184569 0.234533 0.241894 0.190214 0.202619 0.213421 0.184440 0.233082 0.188743 0.196071 0.200202 0.196093 0.330823 0.184938 0.182763 0.207291 0.205454 0.193362 0.193566 0.215319 0.215605 0.217822 0.00000 -9.89403 -9.89279 -9.89140 -9.88740 -9.88655 -9.88177 -9.88081 -9.87729 -9.87483 -9.87472 -9.86971 -0.91963 -0.91204 -0.75633 -0.71793 -0.70948 -0.67444 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0.22303 0.54095 0.06284 -0.37867 -0.03148 0.25179 -0.26483 -0.30098 0.20012 0.11463 -0.00207 -0.05110 -0.17265 0.57416 1.91028 -0.13431 -0.01178 -0.50647 0.20562 -0.43185 -0.04271 -0.02500 -0.91814 -0.69745 0.99667 0.55649 0.09380 -0.24420 0.23664 -0.02106 -0.10181 -0.06719 -0.13876 0.01853 0.04654 0.02312 -0.10508 -0.04319 0.08373 0.14974 -0.02306 -0.07998 -0.02971 -0.01773 0.03392 0.02583 0.05217 -0.08313 -0.05050 -0.00621 -0.00222 0.00543 -0.01006 0.00000 -0.00472 0.01266 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S 1.13238 0.85937 0.93865 0.94076 0.94765 1.34353 1.12046 0.17835 0.47689 0.36428 1.13236 0.85943 0.94431 0.92887 1.32332 0.99783 1.11187 0.52464 0.22633 0.40791 1.17432 0.81401 0.71992 0.59405 0.86682 0.87350 0.87947 0.04072 0.03743 0.11629 1.17430 0.81403 0.72332 0.55218 0.89025 0.85123 0.88661 0.07647 0.00040 0.09721 1.17448 0.81395 0.73782 0.61115 0.82074 0.90013 0.81123 0.00173 0.07801 0.06901 1.17447 0.81400 0.74022 0.56608 0.88594 0.86584 0.78009 0.12563 0.11206 0.05944 1.17428 0.81419 0.72133 0.64546 0.88580 0.85851 0.91659 0.12531 0.11185 0.20525 1.17428 0.81419 0.72130 0.64252 0.86906 0.87358 0.91885 0.13904 0.08401 0.22971 1.17428 0.81417 0.72214 0.64304 0.91420 0.86422 0.88549 0.21722 0.07215 0.16708 1.17429 0.81417 0.72365 0.63101 0.87988 0.88967 0.89575 0.11486 0.15693 0.15989 1.17431 0.81424 0.72249 0.62798 0.87097 0.89848 0.88177 0.11754 0.16285 0.13000 1.17430 0.81425 0.72238 0.62764 0.91098 0.86141 0.88026 0.18336 0.08185 0.14747 1.17443 0.81414 0.74516 0.60632 0.72428 0.94594 0.90816 0.01022 0.17157 0.13378 1.17429 0.81422 0.72652 0.61089 0.86019 0.92375 0.87938 0.06220 0.20330 0.12295 1.17430 0.81432 0.72416 0.60514 0.85488 0.91367 0.88200 0.07587 0.17253 0.12857 1.17426 0.81437 0.72526 0.68388 0.90191 0.91395 0.88376 0.19769 0.22453 0.16835 0.51450 0.28024 0.51176 0.23159 0.51757 0.29941 0.51668 0.30152 0.51510 0.30461 0.51117 0.25495 0.51271 0.24454 0.51362 0.30818 0.51468 0.27916 0.51192 0.28041 0.51423 0.30753 0.50888 0.25520 0.51394 0.30157 0.51528 0.28905 0.51342 0.28995 0.51529 0.28956 0.49113 0.17890 0.51507 0.30950 0.51648 0.30809 0.51161 0.28439 0.51169 0.28443 0.51386 0.29446 0.51388 0.29511 0.51075 0.27712 0.51070 0.27719 0.51132 0.27350 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.302312 -0.456876 -0.116519 -0.066007 -0.018256 -0.123782 -0.458568 -0.466538 -0.473997 -0.440102 -0.400627 -0.403889 -0.233991 -0.377688 -0.345450 -0.687969 0.205262 0.256648 0.183023 0.181802 0.180291 0.233876 0.242751 0.178193 0.206156 0.207672 0.178237 0.235917 0.184489 0.195669 0.196627 0.195146 0.329973 0.175421 0.175432 0.203997 0.203883 0.191681 0.191012 0.212128 0.212108 0.215179 0.00000 -5.77855386e-01 3.45744715e-01 -1.02910460e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.4688 0.8788 -2.6157 3.1259 -99.1350 -93.9419 -101.1943 0.6029 -3.1142 -2.8515 -1.0446 4.1485 -3.1039 0.6029 -3.1142 -2.8515 -6.7743 34.1669 -6.9089 16.0969 -1.8067 -13.4106 0.6723 -6.6592 -0.3476 -7.9055 -4947.5556 -1348.4810 -687.8045 -140.9597 17.3386 -33.3867 85.8683 18.9470 66.8909 -1055.6461 -957.3245 -374.2413 10.6643 10.1587 -54.6893 0 -698.5952808 9.831E-9 1.416E-5 -0.7766421,3.0842964,-2.3076542,0.4482685,-2.3153192,-2.1200446 C01 [X(C14H26O2)] -0.5778554 0.3457447 -1.0291046 @ 0.000047519 -0.000013200 -0.000013565 0.000010720 -0.000032863 0.000025859 0.000011123 0.000016981 0.000001786 0.000000182 -0.000015144 -0.000015344 -0.000052970 0.000003211 0.000040918 0.000005921 -0.000006336 0.000010517 -0.000010666 -0.000001051 -0.000017344 0.000009668 -0.000005759 0.000002502 0.000002677 0.000034808 0.000015135 -0.000002610 -0.000000097 0.000009722 -0.000003598 -0.000014740 -0.000024520 0.000009668 -0.000023648 -0.000008937 -0.000037618 0.000015022 0.000001532 0.000005231 0.000006528 0.000009576 0.000011965 0.000009554 0.000001815 -0.000009347 -0.000002396 0.000015948 -0.000002351 0.000006258 -0.000012275 -0.000001560 -0.000015554 0.000004481 0.000000419 0.000015746 -0.000007009 0.000006237 -0.000001637 0.000001971 -0.000004755 0.000009490 -0.000019246 -0.000003287 -0.000002506 -0.000012467 0.000000630 -0.000021895 -0.000008856 -0.000002317 -0.000008868 -0.000015754 0.000004972 0.000019665 0.000018123 -0.000000334 0.000005822 0.000010427 0.000006559 0.000003942 0.000024617 0.000005288 -0.000006009 0.000016225 -0.000007596 0.000002725 -0.000024227 -0.000008794 -0.000003583 -0.000030906 -0.000003562 -0.000017774 -0.000020870 -0.000004883 -0.000015123 -0.000025926 0.000008151 0.000006529 0.000008460 0.000000562 0.000014189 0.000001708 0.000004448 0.000008031 0.000005155 0.000004291 -0.000001351 0.000004174 -0.000004087 0.000001090 -0.000005371 -0.000006351 0.000015255 0.000002661 -0.000002014 0.000010995 0.000016736 0.000001884 0.000000917 -0.000003568 0.000006471 -0.000004645 0.000008971 0.000004113 0.000007421 0.000007167 200.14859999999993 AuxInfo=1/0/N:16,15,14,12,11,8,7,10,9,13,4,3,6,5,2,1/rA:42OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s6s9;s7;s8s11;s1;s13;s14;s15;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000291908 EM64L-G09RevD.01 10-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C14H26O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:16,15,14,12,11,8,7,10,9,13,4,3,6,5,2,1/rA:42OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s6s9;s7;s8s11;s1;s13;s14;s15;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15468.inp" -scrdir="/scratch/" chk=000291908-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 000291908 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000779 0.000161 0.082393 0.026748 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.678030e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1199.8489301598 212 488 212 63 63 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 42 42 42 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 0 200.14859999999993 AuxInfo=1/0/N:16,15,14,12,11,8,7,10,9,13,4,3,6,5,2,1/rA:42OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s6s9;s7;s8s11;s1;s13;s14;s15;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.628131 0.000000 2.437112 3.816335 0.000000 3.013109 2.424947 1.557563 0.000000 1.479455 4.317534 1.545835 2.571876 0.000000 3.600485 1.479124 2.542252 1.540465 2.975634 0.000000 2.919613 4.982989 1.548032 2.558484 2.565925 3.918147 0.000000 4.409447 2.909690 2.554045 1.547634 3.936273 2.558299 2.977217 0.000000 2.498267 3.856252 2.552886 3.000202 1.547259 2.544566 3.937188 4.426603 0.000000 3.027789 2.491843 2.975149 2.553588 2.544799 1.541990 4.417218 3.932538 1.545824 0.000000 4.348777 5.235561 2.562897 2.995781 3.941484 4.422729 1.546119 2.550958 5.115608 5.337472 0.000000 4.692585 4.328925 2.992609 2.557572 4.438947 3.930869 2.551867 1.545333 5.346646 5.111009 1.547566 0.000000 1.467304 5.855928 3.761440 4.455995 2.473099 4.847594 4.118825 5.874133 3.162409 3.927859 5.624580 6.107131 0.000000 2.423709 6.562329 4.805976 5.262929 3.783275 5.800844 4.861977 6.574730 4.529437 4.976499 6.256206 6.612343 1.532663 0.000000 3.821417 7.954795 6.201336 6.754222 5.024278 7.180937 6.244637 8.098855 5.614026 6.184973 7.676869 8.128084 2.560365 1.546452 0.000000 4.992907 8.866199 7.353024 7.751289 6.331076 8.265294 7.235578 8.997457 6.975123 7.360040 8.552346 8.896921 3.936891 2.569588 1.543912 0.000000 3.380508 4.121366 1.114724 2.172380 2.141938 2.768983 2.167695 2.786482 2.760440 3.324897 2.803009 3.357787 4.565685 5.757596 7.073410 8.308382 0.000000 2.663628 2.624518 2.173423 1.109641 2.811045 2.146819 2.805101 2.175481 3.361495 2.775472 3.371337 2.808143 4.078696 4.599491 6.125993 6.974032 3.080601 0.000000 2.115383 5.373025 2.180413 3.527240 1.115479 3.973232 2.792714 4.729239 2.190021 3.509839 4.222217 5.043323 2.599174 4.000733 5.031992 6.422206 2.450475 3.832415 0.000000 4.333453 2.127778 2.811660 2.175269 3.371491 1.117197 4.228121 2.781898 2.804908 2.176856 4.577999 4.212658 5.536313 6.645383 7.983268 9.158123 2.573192 3.073128 4.176579 0.000000 3.256153 5.920045 2.185294 3.518165 2.782163 4.721071 1.109533 3.980631 4.220970 5.025510 2.191400 3.514743 4.158873 4.991158 6.208163 7.271236 2.494009 3.816870 2.546076 4.904058 0.000000 2.538949 5.136252 2.168489 2.829967 2.788892 4.233570 1.106608 3.395788 4.220684 4.574851 2.187094 2.842604 3.674994 4.105549 5.523912 6.365410 3.076820 2.623173 3.129787 4.787516 1.779543 0.000000 5.054596 2.520305 3.506651 2.174900 4.738547 2.773193 3.983637 1.104366 5.031057 4.215201 3.516746 2.198183 6.507427 7.085744 8.619454 9.421641 3.787557 2.499644 5.637829 3.098190 5.029970 4.227850 0.000000 5.019944 3.282582 2.822146 2.180098 4.238196 2.786093 3.379016 1.112081 4.573157 4.213275 2.824419 2.180609 6.447044 7.323820 8.810395 9.816696 2.593931 3.091150 4.896936 2.543965 4.199523 4.067622 1.780318 0.000000 2.754152 4.672915 3.515803 4.008850 2.195080 3.507083 4.753069 5.485406 1.106628 2.191414 6.056495 6.349241 2.876276 4.258846 5.094317 6.513229 3.772141 4.191121 2.543293 3.812957 4.907022 4.901989 6.050631 5.676594 0.000000 3.438486 4.204284 2.822319 3.403963 2.169782 2.825347 4.242391 4.606289 1.109700 2.192487 5.267006 5.592448 4.085838 5.527156 6.555447 7.967418 2.568165 4.042990 2.470579 2.627304 4.403942 4.770261 5.272794 4.480479 1.776909 0.000000 4.034944 2.768678 3.985955 3.514094 3.508989 2.188265 5.475522 4.740823 2.189422 1.109832 6.335907 6.046568 4.739366 5.791831 6.865369 8.048666 4.151998 3.784592 4.353414 2.505947 6.043576 5.680404 4.890569 4.885909 2.525758 2.523587 0.000000 2.705955 2.693693 3.360652 2.805362 2.808577 2.162202 4.586502 4.235607 2.180828 1.106440 5.576847 5.259417 3.513601 4.287362 5.506581 6.550293 3.995257 2.568524 3.835102 3.082817 5.259891 4.473472 4.405082 4.762649 2.520097 3.102515 1.790886 0.000000 4.981749 5.527443 2.850845 3.416813 4.263996 4.627022 2.183977 2.832537 5.287610 5.609597 1.110609 2.179406 6.229241 7.042461 8.423806 9.406874 2.635531 4.065448 4.411556 4.509377 2.502285 3.099783 3.841483 2.652115 6.271302 5.203222 6.514623 6.044559 0.000000 4.960496 6.225241 3.519891 3.997354 4.747637 5.474870 2.187860 3.513682 6.049741 6.329700 1.107756 2.193972 6.115442 6.566926 7.924934 8.674612 3.815323 4.189456 4.904663 5.680465 2.533371 2.507108 4.364418 3.838233 6.922840 6.248220 7.360630 6.472987 1.780522 0.000000 4.535882 4.475886 3.401335 2.829642 4.639408 4.249093 2.831553 2.178173 5.616737 5.280869 2.180173 1.109681 5.898595 6.153724 7.670837 8.279494 4.044649 2.625655 5.316705 4.776936 3.845076 2.672979 2.512881 3.093764 6.528696 6.057948 6.261812 5.194057 3.091927 2.502267 0.000000 5.799522 4.965297 3.998561 3.517605 5.491374 4.740913 3.514302 2.189498 6.339133 6.046415 2.193486 1.107647 7.210845 7.691673 9.203975 9.927612 4.180904 3.818796 6.051064 4.884952 4.358737 3.854180 2.540366 2.506764 7.373023 6.489217 6.912689 6.243146 2.499431 2.540688 1.780725 0.000000 5.200908 0.990883 4.545941 3.291930 4.842360 2.025460 5.830111 3.835380 4.077282 2.616272 6.152867 5.294851 6.295365 7.047093 8.349616 9.289121 4.750268 3.508756 5.869922 2.430564 6.706595 6.006293 3.431102 4.057599 4.762864 4.348925 2.473249 2.884786 6.374423 7.167801 5.466763 5.901262 0.000000 2.120370 6.619394 3.960253 4.975189 2.678810 5.460775 4.126675 6.308552 3.539874 4.615653 5.668359 6.413352 1.114719 2.190287 2.820852 4.259368 4.610160 4.762238 2.318307 5.993710 3.866639 3.816822 7.073932 6.768872 3.242560 4.248355 5.417563 4.403445 6.171251 6.074873 6.308615 7.489680 7.082624 0.000000 2.133666 5.830560 4.257109 4.820600 2.807174 4.859629 4.921283 6.331490 2.915849 3.654192 6.410221 6.793322 1.113200 2.182861 2.813408 4.244708 4.941190 4.512116 2.988865 5.511509 4.993898 4.597813 6.890697 6.835769 2.283975 3.843981 4.249510 3.251625 6.930201 7.012369 6.642099 7.897781 6.099768 1.800081 0.000000 2.642630 6.061679 4.978756 5.100948 4.072435 5.525700 5.178081 6.406572 4.615464 4.711738 6.463506 6.558355 2.160387 1.107424 2.187532 2.805384 5.989837 4.291834 4.551415 6.480752 5.522384 4.372991 6.754334 7.239057 4.392158 5.694218 5.473097 3.838933 7.304515 6.838454 6.006033 7.622728 6.506356 3.095539 2.518379 0.000000 2.631418 6.815516 4.732862 5.246346 3.988884 6.056567 4.440819 6.384882 5.031455 5.484065 5.738972 6.168675 2.159887 1.107275 2.188536 2.815876 5.726766 4.549808 4.151233 6.893452 4.544305 3.552868 6.938877 7.178648 4.955541 5.975748 6.413879 4.842358 6.600236 5.886096 5.637750 7.204254 7.425859 2.527272 3.089402 1.777005 0.000000 4.129511 8.551133 6.346514 7.128084 5.149102 7.629254 6.270726 8.441335 5.855223 6.661187 7.731001 8.381333 2.796649 2.182376 1.109367 2.180514 7.127704 6.617247 4.914479 8.330861 6.037925 5.635593 9.075436 9.073369 5.326627 6.681294 7.367774 6.126375 8.405814 7.913777 8.007476 9.445508 8.976461 2.598297 3.152147 3.100568 2.537906 0.000000 4.130803 7.959923 6.525139 7.017619 5.204530 7.209005 6.808323 8.454852 5.490197 6.033229 8.280027 8.670973 2.787684 2.183274 1.109458 2.180944 7.332017 6.441082 5.245057 7.984866 6.798432 6.183646 8.933636 9.116433 4.792914 6.417666 6.556100 5.363093 8.964470 8.643926 8.272081 9.767653 8.227741 3.141688 2.581104 2.546048 3.101816 1.775977 0.000000 5.140695 9.097181 7.353643 7.786331 6.502218 8.491631 7.007226 8.906422 7.354843 7.754382 8.228864 8.618194 4.259420 2.830115 2.197046 1.106147 8.336237 6.984998 6.562897 9.386369 7.019421 6.069418 9.356440 9.757321 7.028718 8.330093 8.547429 6.965155 9.129253 8.216515 7.946477 9.600446 9.620285 4.480722 4.808654 3.157525 2.624764 2.547782 3.106918 0.000000 5.148716 8.549695 7.516614 7.693575 6.552468 8.122150 7.502423 8.928705 7.071446 7.225935 8.757895 8.911272 4.258128 2.837079 2.197542 1.106169 8.519348 6.827000 6.819948 9.086508 7.693296 6.592455 9.228181 9.806417 6.635118 8.123885 7.860772 6.307930 9.656764 8.934035 8.224721 9.929075 8.930204 4.820845 4.456523 2.621004 3.183298 3.106804 2.544180 1.785287 0.000000 5.941077 9.859948 8.314125 8.775955 7.208974 9.232240 8.211023 10.053274 7.783212 8.241374 9.559591 9.963204 4.757059 3.534469 2.203391 1.105451 9.226818 8.031627 7.207047 10.096158 8.165135 7.376447 10.495058 10.844291 7.215811 8.739581 8.865255 7.456020 10.383285 9.665429 9.366127 10.998282 10.236090 4.948563 4.938132 3.824859 3.829401 2.524932 2.530077 1.787623 1.787681 0.000000 C14H26O2 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 0 200.14859999999993 AuxInfo=1/0/N:16,15,14,12,11,8,7,10,9,13,4,3,6,5,2,1/rA:42OOCCCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s3;s1s3;s2s4;s3;s4;s5;s6s9;s7;s8s11;s1;s13;s14;s15;s3;s4;s5;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s2;s13;s13;s14;s14;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7179875 0.2620553 0.2250167 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= 11026 NPrTT= 54370 LenC2= 10028 LenP2D= 32250. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 212 RedAO= T EigKep= 1.14D-03 NBF= 212 NBsUse= 212 1.00D-06 EigRej= -1.00D+00 NBFU= 212 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= 207 207 207 207 207 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -698.199775258093 -698.295620253292 -0.095844995200 -698.582031235091 -0.286410981799 -698.588538887713 -0.006507652622 -698.594603692820 -0.006064805107 -698.594799957388 -0.000196264568 -698.594815627523 -0.000015670136 -698.594817231223 -0.000001603700 -698.595108546607 -0.000291315384 -698.595108970522 -0.000000423915 -698.595108952767 0.000000017755 -698.595108996914 -0.000000044147 -698.595108998647 -0.000000001733 -698.595108998812 -0.000000000165 -698.595108998796 0.000000000016 -698.595108998813 -0.000000000017 -698.595108999 16 6.948790424390e+02 -4.026480594459e+03 1.433157512861e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=259882393. IVT= 156370 IEndB= 156370 NGot= 402653184 MDV= 147602484 LenX= 147602484 LenY= 147557099 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=259738160. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 22578 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 9.39D-15 1.00D-09 XBig12= 1.30D+02 1.77D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 9.39D-15 1.00D-09 XBig12= 1.11D+01 3.77D-01. 126 vectors produced by pass 2 Test12= 9.39D-15 1.00D-09 XBig12= 2.50D-02 1.53D-02. 125 vectors produced by pass 3 Test12= 9.39D-15 1.00D-09 XBig12= 4.41D-06 1.38D-04. 52 vectors produced by pass 4 Test12= 9.39D-15 1.00D-09 XBig12= 1.57D-10 7.76D-07. 3 vectors produced by pass 5 Test12= 9.39D-15 1.00D-09 XBig12= 6.87D-15 5.42D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 558 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 153.45 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 172.260 1.155 153.595 -3.244 -0.384 134.506 238.697 -1.398 232.795 -0.408 -0.173 234.606 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2899.100S 2018-04-10T16:19:21.000+02:00 -18.74967 -18.74560 -9.93973 -9.93576 -9.93454 -9.89402 -9.89279 -9.89139 -9.88739 -9.88656 -9.88176 -9.88081 -9.87728 -9.87482 -9.87471 -9.86970 -0.91963 -0.91203 -0.75632 -0.71792 -0.70947 -0.67444 -0.65705 -0.64329 -0.62174 -0.56351 -0.54870 -0.53839 -0.51876 -0.51480 -0.48617 -0.48426 -0.43944 -0.42996 -0.42090 -0.41653 -0.39960 -0.38910 -0.38172 -0.37440 -0.37391 -0.36347 -0.34730 -0.34481 -0.34018 -0.33250 -0.31652 -0.31259 -0.30735 -0.30354 -0.29334 -0.29043 -0.28901 -0.28064 -0.27998 -0.27765 -0.26724 -0.26109 -0.25096 -0.24114 -0.23303 -0.20516 -0.19446 0.04877 0.06006 0.08103 0.08974 0.09546 0.10086 0.10401 0.11264 0.11657 0.12354 0.13299 0.13705 0.14036 0.14460 0.14763 0.15078 0.15578 0.15859 0.16628 0.17076 0.17244 0.17565 0.17860 0.17942 0.18774 0.19140 0.19427 0.19740 0.20072 0.20588 0.21149 0.21515 0.22012 0.22736 0.23339 0.23701 0.23940 0.24504 0.24962 0.25561 0.26917 0.27098 0.27576 0.28102 0.29504 0.29584 0.30211 0.30949 0.31742 0.32305 0.32674 0.33935 0.34839 0.35087 0.36206 0.36696 0.37741 0.38594 0.39023 0.40365 0.40828 0.41786 0.42113 0.43505 0.44844 0.46003 0.47274 0.47775 0.48814 0.49107 0.49833 0.50639 0.51027 0.52048 0.53665 0.54620 0.56639 0.57121 0.58542 0.63501 0.65069 0.66163 0.71638 0.73760 0.79550 0.80686 0.82060 0.83305 0.84733 0.85476 0.86290 0.90625 0.91984 0.93312 0.93825 0.96632 0.96831 0.97585 0.98661 0.99377 1.01332 1.01848 1.02900 1.04436 1.06427 1.07237 1.07757 1.08456 1.09845 1.11350 1.12813 1.13228 1.13731 1.15441 1.17533 1.17975 1.18412 1.19045 1.19688 1.21400 1.23982 1.24248 1.25279 1.29268 1.35081 1.39221 1.42477 1.43033 1.44462 1.53637 1.55184 1.74183 1.85817 22.44449 22.50110 22.57087 22.57566 22.59355 22.62909 22.63424 22.64601 22.66454 22.68080 22.69602 22.70216 22.72428 22.72852 41.54053 41.58897 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.302479 -0.456878 -0.116653 -0.065952 -0.017950 -0.123673 -0.458465 -0.466532 -0.473611 -0.440532 -0.400956 -0.403606 -0.233738 -0.377844 -0.345447 -0.687958 0.205277 0.256617 0.182999 0.181785 0.180295 0.233809 0.242771 0.178166 0.206094 0.207580 0.178274 0.235939 0.184513 0.195685 0.196569 0.195114 0.329967 0.175366 0.175415 0.204021 0.203916 0.191683 0.191005 0.212124 0.212107 0.215183 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 O O C C C C C C C C C C C C C C -0.302479 -0.126911 0.088623 0.190665 0.165049 0.058112 -0.044362 -0.045595 -0.059937 -0.026319 -0.020759 -0.011923 0.117044 0.030094 0.037240 -0.048544 0.00000 -5.34141480e-01 -5.24682248e-01 9.75722499e-01 1.72259860e+02 1.15514260e+00 1.53594897e+02 -3.24417424e+00 -3.84164203e-01 1.34506371e+02 -32.9382 -3.3374 -0.0006 -0.0002 0.0006 8.6790 24.7966 36.8149 46.8947 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.5858 34.9775 46.5596 82.8917 95.7925 100.5180 128.9317 135.2591 185.9098 220.0774 230.4113 233.9427 252.0114 275.1801 296.3470 315.4041 330.8345 381.7365 399.0500 407.5871 419.5583 454.0700 468.5076 490.3293 514.1479 574.0178 692.3759 741.2227 777.2939 805.2982 817.8037 827.7841 841.9269 850.9852 876.9147 890.5805 900.1257 918.5698 935.7723 947.2372 985.1253 996.5299 1000.7699 1019.9755 1043.5441 1048.8468 1055.6558 1058.3151 1081.3261 1087.8251 1096.0689 1111.5326 1120.8371 1129.5717 1136.2431 1146.5700 1163.5702 1178.4378 1210.9066 1217.8341 1221.6425 1235.2190 1255.9897 1267.0760 1272.9952 1277.1166 1282.7720 1285.5406 1293.9994 1300.2228 1307.6232 1316.2684 1328.2678 1333.5359 1337.7290 1339.9514 1346.8388 1348.5289 1349.7515 1357.2982 1387.6004 1391.2160 1394.7838 1458.7178 1463.9723 1464.3486 1464.7461 1470.1199 1470.7854 1474.4906 1476.9312 1477.7751 1484.1549 1492.5553 2896.5273 2905.8916 2911.0319 2927.0346 2949.4129 2954.2604 2957.5321 2964.9946 2967.8509 2968.9763 2972.4128 2974.5491 2981.1198 2990.2777 2991.0831 3007.8429 3019.9246 3028.9804 3032.2743 3043.6731 3049.3820 3052.8737 3056.9842 3072.9726 3073.6331 3555.4372 3.7881 1.7650 3.6143 2.9417 2.8907 1.8891 3.2708 2.8371 3.2031 3.2411 3.0678 1.2286 3.0988 1.1897 1.7219 2.4823 2.5055 3.5611 3.2795 2.9306 3.5576 3.2322 2.6697 3.2013 1.8320 2.9418 3.1169 1.0741 1.9887 1.1762 1.8407 2.4845 2.4696 1.8495 1.8232 2.1118 1.8190 2.0376 1.1568 2.8041 1.8833 3.9149 2.7440 2.4644 2.7074 2.2010 1.8776 1.2490 2.1872 1.9597 1.7048 2.2988 2.4055 2.2532 1.9328 1.4873 1.3232 1.6833 1.3828 1.3194 1.3994 1.3435 1.3195 1.2576 1.1861 1.2699 1.0843 1.2962 1.2206 1.3524 1.2990 1.3063 1.4093 1.4530 1.4131 1.4759 1.5894 1.5523 1.4948 1.4488 1.2905 1.5813 1.3932 1.0933 1.0893 1.0883 1.0889 1.0726 1.0800 1.0674 1.0424 1.0934 1.0690 1.0904 1.0824 1.0620 1.0748 1.0814 1.0685 1.1037 1.0625 1.0588 1.0619 1.0625 1.0637 1.0364 1.0653 1.0608 1.0813 1.1005 1.0964 1.1007 1.0976 1.0996 1.0990 1.1039 1.0944 1.1010 1.0994 1.0660 0.0011 0.0013 0.0046 0.0119 0.0156 0.0112 0.0320 0.0306 0.0652 0.0925 0.0960 0.0396 0.1160 0.0531 0.0891 0.1455 0.1616 0.3058 0.3077 0.2868 0.3690 0.3926 0.3453 0.4535 0.2853 0.5711 0.8804 0.3477 0.7079 0.4494 0.7253 1.0031 1.0314 0.7891 0.8260 0.9869 0.8684 1.0130 0.5968 1.4824 1.0768 2.2906 1.6192 1.5105 1.7371 1.4265 1.2328 0.8242 1.5068 1.3664 1.2067 1.6734 1.7805 1.6938 1.4702 1.1520 1.0555 1.3773 1.1947 1.1529 1.2305 1.2078 1.2264 1.1896 1.1324 1.2203 1.0512 1.2621 1.2042 1.3471 1.3086 1.3334 1.4649 1.5224 1.4899 1.5613 1.6986 1.6632 1.6045 1.5726 1.4640 1.8032 1.5969 1.3707 1.3756 1.3750 1.3764 1.3658 1.3765 1.3673 1.3397 1.4068 1.3874 1.4312 5.3507 5.2837 5.3660 5.4587 5.4766 5.6753 5.4758 5.4840 5.5110 5.5183 5.5370 5.4026 5.5782 5.5884 5.6999 5.8659 5.8910 5.9502 5.9461 6.0019 6.0211 6.0616 6.0260 6.1260 6.1197 7.9396 0.0700 0.6061 0.0781 0.3281 0.3118 0.3439 2.1237 1.7364 1.0740 7.4686 3.5900 0.1813 4.1547 98.6877 24.4248 11.5511 3.5396 0.5927 3.4892 2.0872 3.1975 6.7533 2.7228 7.9433 1.5208 1.2052 3.0245 8.1434 2.1976 1.0432 6.3255 3.2586 15.6054 3.6597 11.8873 3.2125 6.1338 25.6284 1.2849 23.2314 1.0318 23.5407 85.4187 34.2139 33.2943 36.0107 26.5545 2.8401 7.1347 25.1049 3.8569 2.9136 5.9916 4.5372 2.7865 5.6529 9.5222 9.0119 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