Gaussian 09 GINC-KIMIK2080 CBGUSER 000102932 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 392.04839999999984 0 1 AuxInfo=1/0/N:24,20,21,23,16,22,17,18,19,13,11,12,14,15,1,10,7,8,9,6,3,4,5,2/CRV:6.3,7.3,8.3,9.3,16.1,17.1,18.1,19.1/rA:43BrOOOOOO1O1O1O1CCCCCCC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s2s11;s5s12;s1s2s14;s6s13;s3s7;s4s8;s5s9;s17;s18;s6s10;s19;s22;s11;s12;s13;s14;s15;s16;s16;s20;s20;s20;s21;s21;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25676.inp" -scrdir="/scratch/" chk=000102932.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000102932 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 79 16 16 16 16 16 16 16 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 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 11 11 12 12 13 13 14 14 15 16 16 17 18 19 20 20 20 21 21 21 22 23 23 23 24 24 24 15 13 15 11 17 12 18 14 19 16 22 17 18 19 22 12 13 25 14 26 16 27 15 28 29 30 31 20 21 23 32 33 34 35 36 37 24 38 39 40 41 42 43 1.962 1.4318 1.4238 1.4256 1.366 1.4283 1.3647 1.4237 1.3661 1.4163 1.3698 1.2235 1.2237 1.2235 1.2237 1.5296 1.5388 1.0979 1.5339 1.0976 1.5246 1.0982 1.5272 1.0995 1.0955 1.0974 1.097 1.4988 1.4985 1.4988 1.0929 1.0937 1.0928 1.0929 1.0937 1.093 1.4987 1.0928 1.0938 1.0928 1.0929 1.0939 1.0929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 11 12 14 16 3 3 3 12 12 13 4 4 4 11 11 14 2 2 2 11 11 16 5 5 5 12 12 15 1 1 1 2 2 14 6 6 6 13 13 30 3 3 7 4 4 8 5 5 9 17 17 17 32 32 33 18 18 18 35 35 36 6 6 10 19 19 19 38 38 39 22 22 22 41 41 42 2 3 4 5 6 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 15 17 18 19 22 12 13 25 13 25 25 11 14 26 14 26 26 11 16 27 16 27 27 12 15 28 15 28 28 2 14 29 14 29 29 13 30 31 30 31 31 7 20 20 8 21 21 9 23 23 32 33 34 33 34 34 35 36 37 36 37 37 10 24 24 38 39 40 39 40 40 41 42 43 42 43 43 113.0345 115.6553 115.5542 115.6726 116.0094 109.2993 109.6115 110.3807 110.6513 109.8851 106.9921 108.0376 110.0324 110.0693 110.6094 110.7613 107.3405 110.5979 107.3256 108.624 112.3009 109.3351 108.5608 108.452 111.036 110.7364 110.4992 108.3576 107.7305 107.644 109.2338 104.8523 111.1721 110.7903 112.8197 108.6094 109.8965 110.5468 109.42 111.0203 107.336 126.2013 109.744 124.0547 126.301 109.6426 124.0564 126.1862 109.762 124.0517 109.7746 109.3703 109.7888 108.6024 110.665 108.608 109.8065 109.3742 109.7957 108.5969 110.6541 108.5812 125.853 110.094 124.0531 109.801 109.3715 109.7833 108.6015 110.6584 108.5932 109.7903 109.3972 109.7739 108.6151 110.6413 108.5919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 13 13 13 17 17 17 11 11 18 18 18 12 12 19 19 19 14 14 22 22 22 16 16 3 3 3 13 13 13 25 25 25 3 3 3 12 12 12 25 25 25 4 4 4 11 11 11 26 26 26 2 2 2 11 11 11 27 27 27 5 5 5 12 12 12 28 28 28 3 3 3 7 7 7 4 4 4 8 8 8 5 5 5 9 9 9 6 6 6 10 10 10 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 22 13 13 13 15 15 15 11 11 11 17 17 12 12 12 18 18 14 14 14 19 19 16 16 16 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 24 11 16 27 1 14 29 12 13 25 7 20 11 14 26 8 21 12 15 28 9 23 13 30 31 10 24 4 14 26 4 14 26 4 14 26 2 16 27 2 16 27 2 16 27 5 15 28 5 15 28 5 15 28 6 30 31 6 30 31 6 30 31 1 2 29 1 2 29 1 2 29 32 33 34 32 33 34 35 36 37 35 36 37 38 39 40 38 39 40 41 42 43 41 42 43 -60.4116 176.7755 59.5822 -179.5117 60.8912 -65.4026 90.0097 -148.5598 -30.9577 -0.0029 179.9732 89.8822 -149.2699 -31.1733 0.0074 179.9811 87.5725 -150.8363 -31.2003 -0.0034 179.9781 -179.9994 60.3328 -57.9663 0.0026 179.9749 -169.9268 69.5857 -49.3026 69.2743 -51.2133 -170.1016 -48.6583 -169.1459 71.9658 -65.6656 54.2025 174.7679 54.9476 174.8158 -64.6188 174.6343 -65.4976 55.0678 53.8896 -68.0305 174.1541 173.1796 51.2595 -66.5558 -65.8786 172.2013 54.386 -178.7228 -58.758 59.5329 59.5235 179.4883 -62.2208 -61.4881 58.4767 176.7676 65.6118 -175.7426 -50.5776 -174.0025 -55.3569 69.8081 -55.803 62.8426 -171.9924 60.9224 179.9825 -60.942 -119.1009 -0.0408 119.0348 -61.0661 179.859 60.8097 118.9083 -0.1666 -119.2158 -60.9787 179.9456 60.8909 119.0033 -0.0724 -119.1271 61.1724 -179.7262 -60.663 -118.8547 0.2467 119.3099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 225 258 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 43 43 43 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= 16471 NPrTT= 83574 LenC2= 14346 LenP2D= 44254. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 279 RedAO= T EigKep= 1.45D-03 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 Using GEDIIS/GDIIS optimizer. local minimum Step number 40 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00024 0.00073 0.00077 0.00428 0.00596 0.00639 0.00850 0.00868 0.01129 0.01207 0.01393 0.01699 0.02240 0.02719 0.02864 0.03017 0.03273 0.03695 0.03965 0.04073 0.04218 0.04242 0.04375 0.04580 0.04956 0.05236 0.05451 0.05620 0.05946 0.06294 0.06540 0.06894 0.07130 0.07185 0.07260 0.07312 0.07325 0.07426 0.07602 0.07673 0.07716 0.07846 0.08059 0.08880 0.10304 0.11131 0.11351 0.12575 0.13758 0.15108 0.15462 0.15581 0.15982 0.16003 0.16005 0.16026 0.16040 0.16063 0.16091 0.16296 0.16467 0.16628 0.16797 0.17526 0.17947 0.18705 0.19117 0.21148 0.21953 0.23357 0.24539 0.24803 0.24987 0.25036 0.25171 0.25255 0.25904 0.27619 0.27853 0.27982 0.28933 0.29767 0.30335 0.30968 0.32098 0.32521 0.32660 0.32970 0.33472 0.33796 0.33866 0.33931 0.34017 0.34050 0.34121 0.34324 0.34347 0.34381 0.34401 0.34448 0.34458 0.34474 0.34485 0.34495 0.34518 0.34558 0.34744 0.34893 0.36625 0.38214 0.39171 0.40821 0.42199 0.43351 0.47576 0.48055 0.50742 0.52373 0.52559 0.85185 0.92477 0.93784 0.93935 RFO step: Lambda=-6.84096722D-08. 1 2 0.00080434 0.00000074 0.00000071 0.00000003 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 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 3.79655 2.81245 2.74705 2.80252 2.67695 2.81776 2.67106 2.78297 2.67864 2.80487 2.66647 2.36226 2.35658 2.35660 2.36323 2.91196 2.91043 2.08828 2.92707 2.08601 2.89622 2.09810 2.89664 2.08866 2.08850 2.08103 2.08286 2.84348 2.85348 2.84598 2.07939 2.07927 2.09030 2.08873 2.07795 2.08185 2.84923 2.08135 2.07830 2.08974 2.07899 2.08001 2.09030 1.95871 2.03945 2.04489 2.01652 2.04597 1.86849 1.91024 1.90711 1.93396 1.91727 1.92573 1.83459 1.90695 1.90881 1.94477 1.94747 1.91902 1.94422 1.80907 1.90856 1.99305 1.87077 1.93780 1.90488 1.89051 1.93082 1.91953 1.88668 1.93142 1.85361 1.94078 1.84048 1.91359 1.95490 1.95694 1.87873 1.87660 1.92449 1.92266 1.93501 1.92493 2.13765 1.92482 2.22008 2.14871 1.91834 2.21609 2.13455 1.92169 2.22665 1.94217 1.91921 1.88084 1.93425 1.89216 1.89357 1.90852 1.91399 1.93591 1.89893 1.87891 1.92685 2.14586 1.92780 2.20893 1.93732 1.91813 1.88923 1.93094 1.88738 1.89972 1.94430 1.91770 1.88291 1.93290 1.89537 1.88899 -1.03021 3.10207 1.03440 -3.09763 1.08707 -1.09701 2.00408 -2.18193 -0.07142 -0.04014 3.06581 2.51127 -1.68303 0.41826 -0.03379 3.09815 1.52541 -2.66807 -0.54834 0.06810 -3.04939 -2.20552 2.00659 -0.09267 -0.04514 3.06158 -3.01542 1.20422 -0.94826 1.18581 -0.87773 -3.03021 -0.94650 -3.01005 1.12066 -1.15088 0.89110 3.04513 0.90577 2.94775 -1.18140 3.03315 -1.20806 0.94597 0.99180 -1.07988 3.09286 3.01135 0.93967 -1.17077 -1.10323 3.10828 0.99783 3.13320 -1.10871 1.02696 1.01475 3.05603 -1.09149 -1.10263 0.93865 3.07431 1.12719 -3.11146 -0.92856 -3.07551 -1.03098 1.15193 -0.99217 1.05236 -3.04792 0.53624 2.68625 -1.53601 -2.64310 -0.49310 1.56783 -1.35160 2.85075 0.71795 1.77987 -0.30097 -2.43376 -0.65785 -2.79958 1.41095 2.50946 0.36772 -1.70494 0.47343 2.62210 -1.60529 -2.70460 -0.55592 1.49987 0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00003 0.00004 -0.00001 -0.00003 0.00000 0.00004 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00004 0.00001 0.00003 -0.00005 0.00004 0.00000 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00003 -0.00002 0.00001 0.00008 -0.00001 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00003 -0.00004 0.00000 0.00000 -0.00001 -0.00001 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-0.00005 -0.00003 0.00004 0.00008 0.00010 -0.00001 0.00003 -0.00002 -0.00002 0.00002 -0.00003 -0.00012 -0.00008 -0.00012 0.00018 0.00018 0.00033 0.00020 0.00020 0.00034 0.00016 0.00015 0.00030 -0.00024 -0.00012 -0.00017 -0.00027 -0.00015 -0.00020 -0.00133 -0.00120 -0.00130 -0.00127 -0.00114 -0.00124 -0.00015 -0.00014 -0.00018 -0.00022 -0.00021 -0.00024 -0.00050 -0.00044 -0.00048 -0.00058 -0.00052 -0.00056 0.00003 0.00010 0.00003 0.00006 0.00007 0.00008 -0.00004 -0.00001 0.00004 -0.00001 0.00004 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00005 -0.00001 -0.00006 -0.00001 0.00004 -0.00002 0.00003 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00003 0.00002 0.00002 -0.00003 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00014 -0.00008 -0.00012 0.00001 0.00010 -0.00019 0.00005 -0.00002 0.00015 0.00007 -0.00007 0.00007 -0.00003 -0.00011 -0.00003 0.00005 0.00005 -0.00007 -0.00006 -0.00002 0.00020 0.00001 -0.00007 -0.00003 0.00001 0.00002 0.00004 -0.00001 -0.00004 -0.00005 -0.00005 -0.00005 0.00011 0.00002 0.00001 -0.00002 0.00000 0.00004 -0.00004 0.00001 0.00001 -0.00002 -0.00003 0.00004 0.00001 0.00007 -0.00007 0.00002 0.00003 -0.00005 0.00004 0.00000 -0.00007 0.00005 -0.00002 -0.00001 -0.00010 -0.00002 0.00012 -0.00016 0.00007 0.00008 0.00002 -0.00006 0.00004 0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00002 0.00002 0.00002 -0.00002 0.00003 0.00000 -0.00005 0.00032 0.00015 0.00027 -0.00028 -0.00025 -0.00036 -0.00036 -0.00026 -0.00032 0.00027 0.00010 0.00014 0.00013 0.00010 -0.00025 -0.00016 -0.00041 -0.00037 -0.00039 0.00011 -0.00002 -0.00027 -0.00021 -0.00025 -0.00009 -0.00008 -0.00003 -0.00001 -0.00009 -0.00006 -0.00004 -0.00012 -0.00012 -0.00011 -0.00018 -0.00002 -0.00001 0.00004 -0.00013 -0.00012 -0.00007 0.00002 0.00003 0.00008 -0.00006 -0.00008 -0.00005 -0.00002 -0.00004 -0.00001 0.00006 0.00004 0.00007 0.00004 0.00000 0.00000 0.00005 0.00001 0.00001 -0.00005 -0.00009 -0.00010 0.00017 0.00014 0.00026 0.00017 0.00014 0.00026 0.00016 0.00012 0.00024 -0.00008 0.00002 -0.00004 -0.00025 -0.00016 -0.00021 -0.00271 -0.00244 -0.00261 -0.00262 -0.00235 -0.00252 0.00031 0.00029 0.00032 0.00017 0.00015 0.00018 -0.00074 -0.00067 -0.00073 -0.00073 -0.00065 -0.00072 3.79658 2.81255 2.74709 2.80259 2.67701 2.81784 2.67102 2.78296 2.67868 2.80486 2.66651 2.36224 2.35659 2.35660 2.36321 2.91195 2.91048 2.08827 2.92702 2.08600 2.89626 2.09808 2.89667 2.08866 2.08850 2.08104 2.08285 2.84346 2.85348 2.84596 2.07937 2.07927 2.09033 2.08875 2.07796 2.08182 2.84922 2.08135 2.07832 2.08974 2.07899 2.08001 2.09031 1.95884 2.03936 2.04477 2.01653 2.04607 1.86830 1.91029 1.90710 1.93412 1.91735 1.92566 1.83466 1.90693 1.90870 1.94474 1.94752 1.91906 1.94415 1.80901 1.90854 1.99326 1.87078 1.93773 1.90486 1.89052 1.93084 1.91957 1.88667 1.93138 1.85356 1.94073 1.84043 1.91370 1.95492 1.95695 1.87871 1.87660 1.92454 1.92262 1.93502 1.92494 2.13763 1.92479 2.22013 2.14872 1.91840 2.21602 2.13458 1.92172 2.22660 1.94221 1.91921 1.88077 1.93430 1.89214 1.89356 1.90841 1.91397 1.93604 1.89877 1.87898 1.92693 2.14588 1.92774 2.20897 1.93734 1.91814 1.88922 1.93094 1.88738 1.89970 1.94432 1.91772 1.88289 1.93293 1.89537 1.88894 -1.02989 3.10221 1.03467 -3.09791 1.08682 -1.09737 2.00373 -2.18218 -0.07175 -0.03987 3.06592 2.51141 -1.68291 0.41836 -0.03403 3.09799 1.52501 -2.66844 -0.54873 0.06820 -3.04941 -2.20579 2.00638 -0.09292 -0.04523 3.06150 -3.01545 1.20420 -0.94836 1.18576 -0.87778 -3.03033 -0.94662 -3.01015 1.12047 -1.15089 0.89109 3.04518 0.90565 2.94763 -1.18147 3.03316 -1.20803 0.94605 0.99174 -1.07996 3.09281 3.01133 0.93963 -1.17078 -1.10317 3.10832 0.99790 3.13324 -1.10870 1.02695 1.01480 3.05604 -1.09149 -1.10269 0.93855 3.07421 1.12736 -3.11132 -0.92830 -3.07534 -1.03084 1.15219 -0.99202 1.05249 -3.04767 0.53617 2.68626 -1.53605 -2.64335 -0.49325 1.56762 -1.35431 2.84831 0.71535 1.77725 -0.30332 -2.43628 -0.65754 -2.79929 1.41127 2.50962 0.36788 -1.70476 0.47269 2.62144 -1.60602 -2.70532 -0.55658 1.49915 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000013 0.005922 0.000804 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.669077e-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 2 2 3 3 4 4 5 5 6 6 7 8 9 10 11 11 11 12 12 13 13 14 14 15 16 16 17 18 19 20 20 20 21 21 21 22 23 23 23 24 24 24 15 13 15 11 17 12 18 14 19 16 22 17 18 19 22 12 13 25 14 26 16 27 15 28 29 30 31 20 21 23 32 33 34 35 36 37 24 38 39 40 41 42 43 2.009 1.4883 1.4537 1.483 1.4166 1.4911 1.4135 1.4727 1.4175 1.4843 1.411 1.2501 1.247 1.2471 1.2506 1.5409 1.5401 1.1051 1.5489 1.1039 1.5326 1.1103 1.5328 1.1053 1.1052 1.1012 1.1022 1.5047 1.51 1.506 1.1004 1.1003 1.1061 1.1053 1.0996 1.1017 1.5077 1.1014 1.0998 1.1058 1.1002 1.1007 1.1061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 11 12 14 16 3 3 3 12 12 13 4 4 4 11 11 14 2 2 2 11 11 16 5 5 5 12 12 15 1 1 1 2 2 14 6 6 6 13 13 30 3 3 7 4 4 8 5 5 9 17 17 17 32 32 33 18 18 18 35 35 36 6 6 10 19 19 19 38 38 39 22 22 22 41 41 42 2 3 4 5 6 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 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 15 17 18 19 22 12 13 25 13 25 25 11 14 26 14 26 26 11 16 27 16 27 27 12 15 28 15 28 28 2 14 29 14 29 29 13 30 31 30 31 31 7 20 20 8 21 21 9 23 23 32 33 34 33 34 34 35 36 37 36 37 37 10 24 24 38 39 40 39 40 40 41 42 43 42 43 43 112.2256 116.8517 117.1636 115.5379 117.2256 107.0566 109.4489 109.2695 110.808 109.8518 110.3364 105.1144 109.2604 109.3668 111.4274 111.5818 109.9515 111.3956 103.6523 109.3527 114.1935 107.1872 111.0279 109.1416 108.3182 110.6276 109.9809 108.0989 110.6622 106.2039 111.1988 105.4518 109.6408 112.0074 112.1244 107.6434 107.5215 110.2653 110.1605 110.8677 110.2902 122.4784 110.2839 127.2015 123.112 109.9126 126.9728 122.3009 110.1045 127.5779 111.2779 109.9626 107.7643 110.8246 108.4127 108.4935 109.3499 109.6637 110.9196 108.8008 107.6535 110.4002 122.9487 110.4548 126.5624 111.0003 109.9007 108.2451 110.6347 108.1388 108.8458 111.4 109.8759 107.8829 110.7467 108.5969 108.2314 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 13 13 13 17 17 17 11 11 18 18 18 12 12 19 19 19 14 14 22 22 22 16 16 3 3 3 13 13 13 25 25 25 3 3 3 12 12 12 25 25 25 4 4 4 11 11 11 26 26 26 2 2 2 11 11 11 27 27 27 5 5 5 12 12 12 28 28 28 3 3 3 7 7 7 4 4 4 8 8 8 5 5 5 9 9 9 6 6 6 10 10 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 22 22 22 22 22 13 13 13 15 15 15 11 11 11 17 17 12 12 12 18 18 14 14 14 19 19 16 16 16 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 15 15 15 15 15 15 15 15 15 20 20 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 24 24 24 24 24 11 16 27 1 14 29 12 13 25 7 20 11 14 26 8 21 12 15 28 9 23 13 30 31 10 24 4 14 26 4 14 26 4 14 26 2 16 27 2 16 27 2 16 27 5 15 28 5 15 28 5 15 28 6 30 31 6 30 31 6 30 31 1 2 29 1 2 29 1 2 29 32 33 34 32 33 34 35 36 37 35 36 37 38 39 40 38 39 40 41 42 43 41 42 -59.0266 177.7354 59.2667 -177.4811 62.2846 -62.8541 114.8254 -125.0152 -4.0923 -2.2998 175.6581 143.8849 -96.4306 23.9643 -1.9359 177.5109 87.3998 -152.8694 -31.4177 3.9016 -174.7173 -126.3668 114.9692 -5.3098 -2.5864 175.4156 -172.7711 68.9966 -54.3315 67.9421 -50.2903 -173.6184 -54.2307 -172.4631 64.2088 -65.9403 51.0565 174.4733 51.897 168.8938 -67.6893 173.7864 -69.2168 54.2001 56.8258 -61.8726 177.2078 172.5376 53.8392 -67.0804 -63.2105 178.0912 57.1716 179.5193 -63.5241 58.8404 58.1409 175.0975 -62.538 -63.1762 53.7804 176.1449 64.583 -178.2736 -53.2024 -176.214 -59.0706 66.0006 -56.8474 60.296 -174.6328 30.7245 153.9106 -88.007 -151.4383 -28.2523 89.8302 -77.441 163.3358 41.1358 101.9791 -17.2442 -139.4442 -37.6918 -160.4039 80.8414 143.7812 21.069 -97.6856 27.1255 150.2354 -91.9761 -154.962 -31.8522 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 392.04839999999984 AuxInfo=1/0/N:24,20,21,23,16,22,17,18,19,13,11,12,14,15,1,10,7,8,9,6,3,4,5,2/CRV:6.3,7.3,8.3,9.3,16.1,17.1,18.1,19.1/rA:43BrOOOOOO1O1O1O1CCCCCCC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s2s11;s5s12;s1s2s14;s6s13;s3s7;s4s8;s5s9;s17;s18;s6s10;s19;s22;s11;s12;s13;s14;s15;s16;s16;s20;s20;s20;s21;s21;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.751387 0.000000 4.934562 2.910610 0.000000 4.816449 3.519942 3.636111 0.000000 3.220528 3.682793 4.300834 2.758308 0.000000 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4.436177 3.955784 4.243540 2.562074 4.521622 5.551554 6.058706 4.031229 7.186524 3.850783 2.479245 3.999059 0.000000 2.537881 2.130418 4.352002 2.678113 2.665599 5.095749 6.136443 4.480892 4.754922 6.660998 3.368911 2.845551 2.751088 2.201605 1.105187 4.093574 5.685575 3.691776 4.069282 6.707163 4.220645 6.297068 4.921817 7.314419 4.142806 3.853370 2.532827 3.114048 0.000000 5.151398 2.636351 3.961690 5.007169 6.205386 2.097615 5.123307 7.248665 7.396207 3.456462 3.522045 4.705151 2.173709 4.883784 3.986872 1.101236 4.759986 6.409553 7.327911 5.554716 6.946872 3.138122 8.591261 4.369224 3.871577 5.637390 2.493034 5.108667 4.222565 0.000000 5.155072 2.606418 2.624805 5.004840 5.875852 2.133359 3.936218 6.942345 6.503145 2.304277 2.869682 4.206276 2.183397 4.414339 3.992073 1.102204 3.292582 6.373580 6.728314 3.832487 7.255898 2.523473 8.142551 4.005142 3.353892 4.908633 3.108649 4.283181 4.616452 1.808147 0.000000 6.457637 4.969592 2.492198 5.989524 5.925045 5.252272 3.303146 6.680167 4.954853 4.181456 3.963416 4.568004 4.821820 4.779684 5.542764 4.848797 2.162553 6.853534 5.881146 1.100366 8.241977 4.870911 7.338397 5.851598 4.420113 4.355901 5.847278 3.961010 6.491626 5.811255 4.068828 0.000000 8.018807 6.176904 3.305618 6.591128 7.105140 5.407647 2.682566 7.126054 6.114184 4.097559 4.578234 5.344518 5.625307 5.989936 6.819049 5.499836 2.145992 7.334435 7.033268 1.100302 8.657312 4.683934 8.418547 5.238351 4.600709 4.966494 6.526399 5.360206 7.632941 6.535563 4.850167 1.811717 0.000000 7.251989 5.230598 2.867403 6.513203 7.053313 4.360081 2.973951 7.587208 6.491412 2.695092 4.184594 5.277414 4.775245 5.726585 6.172514 4.277108 2.122099 7.537367 7.269300 1.106138 8.771832 3.592336 8.749824 4.522841 4.380144 5.267810 5.772316 5.106166 7.024172 5.196956 3.437640 1.789761 1.790619 0.000000 6.067113 5.625332 6.488488 2.794531 4.058964 7.020029 7.241922 3.067352 5.933289 8.936819 5.168970 4.159372 5.335244 4.559977 4.693157 6.751056 7.376838 2.146580 4.959780 8.716995 1.105310 8.188105 4.962986 8.599466 5.224924 4.557209 4.608293 5.630203 3.865105 7.055820 7.512416 8.721423 9.322078 9.307267 0.000000 7.455278 6.712392 6.829283 3.324340 4.923934 7.491695 7.057225 2.647891 6.257585 9.283314 5.590795 4.600509 6.148429 5.397006 5.904428 7.505136 7.424284 2.146310 5.469054 8.798236 1.099602 8.478152 5.404464 8.638619 5.368640 4.626950 5.503937 6.350219 5.265609 7.989009 8.228206 8.912673 9.210836 9.498230 1.792827 0.000000 6.817057 5.604188 6.002507 2.540114 4.893458 5.995383 6.256820 3.263408 6.513545 7.991674 4.593356 4.001476 4.856808 4.922615 5.080197 6.085627 6.648971 2.163724 5.795979 8.103950 1.101670 7.089702 6.118414 7.256351 4.291671 4.379182 4.039651 5.932655 4.360220 6.465377 6.936254 8.329241 8.631386 8.633406 1.781555 1.807575 0.000000 4.740133 6.098169 6.783387 4.900951 2.522980 9.049640 8.353980 4.127701 3.279645 10.134761 6.307769 4.842999 6.727915 3.976297 4.698413 8.181449 7.858317 4.511134 2.161046 8.579582 5.237644 9.955531 1.101406 10.846377 7.002114 4.819604 6.752463 4.377263 4.679301 8.627458 8.369256 8.001950 9.184683 9.344796 4.820255 5.563166 6.199274 0.000000 5.791772 6.916413 6.885669 5.650449 3.322718 9.623940 8.268150 4.385013 2.667033 10.383686 6.715440 5.267731 7.449914 4.567613 5.673325 8.834340 7.745423 5.170589 2.145985 8.267241 6.162725 10.324370 1.099790 11.174432 7.365558 4.882136 7.659810 4.624781 5.907731 9.446630 8.858600 7.613303 8.703830 9.153016 6.020600 6.332775 7.146894 1.810079 0.000000 5.838699 6.472620 6.473879 4.410401 2.811231 8.825945 7.603282 2.864376 3.030501 9.895805 5.966690 4.430359 6.733084 4.120938 5.209951 8.213288 7.311522 3.638023 2.129285 8.130333 4.483216 9.629047 1.105844 10.322517 6.437068 4.074610 6.728505 4.553731 5.181620 8.824269 8.438066 7.686916 8.568615 9.017485 4.401353 4.561523 5.515715 1.787275 1.793919 0.000000 8.906040 6.125066 5.242340 6.280434 8.574429 2.481435 4.204806 7.997521 9.291871 3.311641 4.850032 6.226871 4.750873 7.336385 7.178042 3.958096 4.871007 7.284989 9.420124 5.835500 7.662447 2.166595 10.638056 1.100155 4.106384 6.656263 4.755750 7.586067 7.268173 4.362058 4.441111 6.738503 6.223212 5.512731 8.299970 8.363646 6.868355 10.995474 11.467469 10.484023 0.000000 9.585489 6.825523 5.439421 7.393130 9.369918 3.291849 4.191477 8.962180 9.714435 2.686045 5.538776 7.007258 5.598600 8.033122 7.998205 4.573191 4.737359 8.425884 10.058123 5.269810 9.030138 2.147855 11.387178 1.100692 4.919848 7.298176 5.918661 8.039948 8.307976 5.080086 4.629672 6.266462 5.498442 4.735596 9.699869 9.717909 8.348712 11.838743 12.106301 11.320515 1.811016 0.000000 8.858612 6.142837 4.404050 6.000138 8.113935 2.903462 2.763808 7.347348 8.406134 2.947487 4.343497 5.669444 4.782591 6.888729 7.090956 4.215638 3.628711 6.890402 8.722956 4.523195 7.542701 2.126291 9.981167 1.106139 3.525136 5.827383 5.045071 6.975660 7.356917 4.980848 4.408533 5.527590 4.700313 4.364087 8.309185 8.149160 6.925953 10.498897 10.698219 9.815360 1.791664 1.787982 0.000000 0.2456790 0.1320696 0.1120901 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= 268 268 268 268 269 MxSgAt= 43 MxSgA2= 43. 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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 43 43 43 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= 16471 NPrTT= 83574 LenC2= 14352 LenP2D= 44485. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 279 RedAO= T EigKep= 1.68D-03 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 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= 271 271 271 271 271 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1233.24863856223 -1232.95326732121 0.295371241027 -1233.57901025837 -0.625742937158 -1233.68442132881 -0.105411070445 -1233.80103903234 -0.116617703533 -1233.80796312053 -0.006924088190 -1233.80901310941 -0.001049988875 -1233.80916050494 -0.000147395535 -1233.80916527476 -0.000004769817 -1233.80916607324 -0.000000798477 -1233.80916622454 -0.000000151301 -1233.80916624924 -0.000000024703 -1233.80916625205 -0.000000002813 -1233.80916625234 -0.000000000290 -1233.80916625246 -0.000000000117 -1233.80916625245 0.000000000009 -1233.80916625 16 1.221264398425e+03 -7.439606271156e+03 2.707589206701e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 255507 IEndB= 255507 NGot= 402653184 MDV= 402492438 LenX= 402492438 LenY= 402414156 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. 4.33432343e-01 -6.31145997e-01 1.30037333e+00 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 35 8 8 8 8 8 8 8 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 0.006058586 0.015795376 -0.000834185 -0.003768178 0.027375362 -0.009708731 0.000014010 0.023469017 0.001912404 0.004294818 0.019993409 0.015684563 0.002300744 0.006997022 0.021392984 0.006543899 -0.024973752 0.005662775 -0.000562701 -0.034340904 0.017942337 -0.003551193 -0.011659559 -0.035568881 -0.021674618 -0.000287447 -0.036729215 -0.007473010 0.039562121 -0.008919381 -0.005203866 -0.006464212 0.029886751 -0.001642346 0.013102923 -0.025560309 -0.009490652 -0.017000323 -0.004869463 -0.025476231 0.002589920 -0.000895342 0.010313242 -0.005250719 0.008217454 0.017766684 0.033811944 -0.002629393 -0.006437970 0.010314892 -0.040863260 0.004771713 -0.022403901 0.035500015 0.039679473 -0.005904165 0.014077342 -0.000999201 -0.003859780 -0.005404827 -0.000021034 -0.006948006 0.001741774 -0.016335154 -0.034333399 0.004527053 0.004994110 -0.001718132 -0.004665070 -0.006193818 -0.001026701 -0.000831583 0.000026887 -0.007237018 -0.002471246 -0.001924215 -0.006393383 -0.003635833 0.001435554 -0.008699241 0.006530038 -0.001352152 -0.001010743 -0.005371377 0.002411513 -0.004873901 0.006193606 -0.000480156 0.005087491 0.003136129 0.001503755 0.002332379 -0.004637849 0.002816364 0.007391879 -0.002240432 -0.000547392 -0.003435764 -0.002119189 -0.002541670 0.008031534 -0.001327246 0.003641168 0.004235756 0.006112491 -0.000270761 -0.003967410 -0.000822049 -0.001628579 0.004086841 0.007118518 0.002556705 0.003176274 0.007120434 0.001894479 -0.000897377 -0.003510604 0.001632156 -0.002092949 0.007834039 0.002889551 -0.006383276 0.004446808 -0.003711694 0.001302646 -0.000695012 0.003741183 -0.007494722 -0.000727038 0.040863260 0.013238669 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1233.84560957492 -1233.84562583425 -0.000016259321 -1233.84562538811 0.000000446137 -1233.84562590060 -0.000000512490 -1233.84562590531 -0.000000004707 -1233.84562590799 -0.000000002688 -1233.84562590797 0.000000000021 -1233.84562590793 0.000000000044 -1233.84562591 8 1.219575871390e+03 -7.441048180438e+03 2.709961873399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 255507 IEndB= 255507 NGot= 402653184 MDV= 402492438 LenX= 402492438 LenY= 402414156 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 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 -18.829528 -18.822306 -18.819049 -18.818843 -18.802043 -18.784022 -18.777944 -18.772767 -18.772347 -10.054464 -10.047057 -10.043285 -10.041854 -10.020364 -9.994481 -9.989149 -9.988588 -9.987162 -9.967734 -9.926228 -9.911658 -9.911638 -9.910523 -1.032806 -1.024427 -1.019083 -1.017071 -0.981331 -0.956615 -0.948354 -0.944279 -0.942891 -0.772686 -0.770923 -0.728210 -0.710124 -0.707291 -0.686945 -0.686184 -0.653733 -0.616457 -0.595199 -0.581777 -0.541997 -0.531236 -0.516018 -0.507598 -0.482204 -0.475506 -0.461786 -0.457079 -0.451582 -0.448499 -0.438594 -0.436885 -0.431949 -0.425358 -0.424803 -0.420507 -0.416209 -0.410455 -0.407710 -0.395559 -0.386717 -0.383538 -0.377858 -0.374927 -0.368443 -0.366082 -0.364022 -0.356185 -0.346586 -0.341768 -0.337879 -0.335988 -0.329228 -0.323380 -0.317970 -0.311127 -0.298928 -0.292249 -0.280859 -0.269563 -0.266371 -0.253486 -0.252391 -0.250874 -0.247367 -0.242207 -0.241087 -0.236073 -0.069171 -0.065756 -0.062435 -0.055847 -0.054170 -0.001358 0.003210 0.034681 0.044065 0.050901 0.056299 0.068532 0.079059 0.085646 0.094021 0.097448 0.099558 0.105861 0.111111 0.113605 0.115725 0.120927 0.127363 0.129544 0.130708 0.134896 0.139624 0.143282 0.149632 0.151570 0.155113 0.156110 0.158041 0.161611 0.163057 0.166225 0.167276 0.173326 0.176727 0.183778 0.186212 0.193361 0.199535 0.207261 0.210777 0.223495 0.232328 0.237439 0.244778 0.250307 0.251054 0.255656 0.258341 0.265665 0.267878 0.268857 0.276171 0.285683 0.287885 0.299979 0.307918 0.321871 0.324273 0.337941 0.340966 0.353689 0.356354 0.358641 0.365508 0.373824 0.375188 0.384849 0.391640 0.397709 0.416410 0.423156 0.430844 0.432048 0.446827 0.462503 0.472621 0.474381 0.479214 0.484397 0.487854 0.498247 0.508668 0.512089 0.516560 0.519443 0.536670 0.555681 0.571487 0.573989 0.602892 0.616208 0.635652 0.637506 0.642268 0.652332 0.666580 0.678223 0.689661 0.721102 0.746464 0.768635 0.782010 0.805945 0.807704 0.813526 0.824862 0.829496 0.845442 0.852855 0.860237 0.871273 0.877834 0.893254 0.902236 0.910370 0.919627 0.925814 0.936051 0.949548 0.975235 0.982614 0.984158 1.000614 1.027851 1.030349 1.042620 1.044043 1.065780 1.076095 1.081303 1.086116 1.088310 1.094750 1.110895 1.127431 1.131719 1.143362 1.145807 1.158665 1.173691 1.192251 1.214271 1.239231 1.251401 1.259762 1.294056 1.304979 1.327766 1.357151 1.435884 1.617193 1.647806 1.668752 1.672713 1.715555 1.743610 1.752391 1.804304 1.832319 6.987786 22.342389 22.354707 22.362655 22.384687 22.400109 22.508839 22.544126 22.589856 22.595757 22.606707 22.608054 22.609095 22.624518 22.652386 41.487335 41.488590 41.500514 41.506640 41.514009 41.525413 41.528283 41.540885 41.548504 29.115663 29.115440 29.115327 29.116059 29.116636 29.116773 29.116785 29.116840 29.116829 15.958348 15.957770 15.958066 15.958008 15.959479 15.957040 15.956974 15.956776 15.957726 15.956994 15.954705 15.954729 15.954596 15.954467 2.416463 2.460567 2.510468 2.504585 2.422220 2.783979 2.803156 2.833005 2.821296 1.366656 1.649106 1.220466 1.536823 1.540888 1.534822 1.526193 1.622449 1.651445 1.779964 1.609788 1.866938 1.784088 1.726450 1.467565 1.406611 1.341665 1.628027 1.607413 1.631735 1.584824 1.855039 1.715560 1.656649 1.639039 1.530630 1.347409 1.682401 1.416732 1.638091 1.715729 1.630093 1.511654 1.397577 1.367309 1.339039 1.292590 1.312970 1.520039 1.549022 1.533205 1.676670 1.916766 2.044958 2.068706 2.178321 2.102841 2.085001 2.390925 2.327924 2.295077 2.214927 1.239636 1.245603 2.096830 2.297928 2.296112 2.368806 2.208438 2.229764 1.520357 2.207294 2.227218 2.270762 2.479575 2.305804 0.495558 1.700196 1.036800 1.683234 1.236195 1.642702 1.482528 1.664162 1.805838 1.442577 1.531423 1.615593 1.513505 1.582540 1.349072 1.439505 1.500262 1.251056 1.484615 1.694076 1.719259 1.411325 1.367615 1.364417 1.418819 1.360180 1.359172 1.436844 1.333448 1.291341 1.483880 1.800264 1.715678 1.526494 2.012029 1.962073 1.970110 1.876372 1.354785 1.912130 1.497328 1.324604 1.593290 1.365238 1.366512 1.480059 1.439448 1.325115 1.556831 1.614482 1.774003 1.602407 1.689971 1.820900 1.953534 1.931636 2.331149 2.044122 2.085745 1.942529 1.885050 2.259625 2.114171 2.429913 1.916285 1.916325 2.320726 2.235943 1.788170 1.876710 1.942445 2.116763 2.107572 2.615180 1.857878 3.142209 2.208842 2.428348 2.428244 2.264422 1.999592 2.385675 2.084815 1.944245 2.020764 1.915373 2.254188 2.348913 2.327615 2.732546 2.566729 2.595859 2.339506 2.328514 2.445583 2.586757 2.451925 2.524631 2.630199 2.665195 2.630133 2.731101 2.825494 2.746395 2.747094 2.821782 2.875132 2.856845 2.773005 2.780470 2.853827 2.942893 2.913954 2.911724 2.919684 2.906515 2.947751 2.851683 2.867997 2.894320 2.972069 2.953191 2.884919 2.766347 2.704793 2.680103 2.820854 2.768171 2.657539 2.718220 2.772789 2.759522 2.748077 2.761793 2.736843 2.778437 2.832116 2.896842 2.832920 2.762360 2.848499 2.955857 3.184329 2.976930 3.110177 3.150889 3.333911 3.361255 5.109988 5.181601 5.220001 5.230016 5.204689 5.206850 4.971624 5.356205 5.188344 3.248452 57.405632 57.405925 57.405904 57.403336 57.410358 57.412278 57.401156 57.386984 57.386970 57.386061 57.385547 57.386931 57.385672 57.385155 105.846940 105.847544 105.844531 105.846604 105.844514 105.842818 105.844825 105.843915 105.844723 1.219575871390D+03 PT28434.100S 2017-07-30T11:51:42.000+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 Br O O O O O O O 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 0.048519 -0.176243 -0.232964 -0.231260 -0.210926 -0.233107 -0.198757 -0.193945 -0.216776 -0.217720 -0.091038 -0.167559 -0.100537 0.001401 -0.482956 -0.378369 0.259302 0.262556 0.277757 -0.767599 -0.768058 0.287511 -0.770272 -0.762472 0.323481 0.355392 0.245925 0.318956 0.299163 0.258754 0.267703 0.254331 0.249381 0.246348 0.249426 0.252334 0.243075 0.256182 0.250305 0.245755 0.245386 0.248420 0.253196 0.00000 -18.78402 -18.77794 -18.77277 -18.77235 -10.05446 -10.04706 -10.04329 -10.04185 -10.02036 -9.99448 -9.98915 -9.98859 -9.98716 -9.96773 -9.92623 -9.91166 -9.91164 -9.91052 -1.03281 -1.02443 -1.01908 -1.01707 -0.98133 -0.95661 -0.94835 -0.94428 -0.94289 -0.77269 -0.77092 -0.72821 -0.71012 -0.70729 -0.68695 -0.68618 -0.65373 -0.61646 -0.59520 -0.58178 -0.54200 -0.53124 -0.51602 -0.50760 -0.48220 -0.47551 -0.46179 -0.45708 -0.45158 -0.44850 -0.43859 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0.47921 0.48440 0.48785 0.49825 0.50867 0.51209 0.51656 0.51944 0.53667 0.55568 0.57149 0.57399 0.60289 0.61621 0.63565 0.63751 0.64227 0.65233 0.66658 0.67822 0.68966 0.72110 0.74646 0.76864 0.78201 0.80595 0.80770 0.81353 0.82486 0.82950 0.84544 0.85285 0.86024 0.87127 0.87783 0.89325 0.90224 0.91037 0.91963 0.92581 0.93605 0.94955 0.97524 0.98261 0.98416 1.00061 1.02785 1.03035 1.04262 1.04404 1.06578 1.07609 1.08130 1.08612 1.08831 1.09475 1.11089 1.12743 1.13172 1.14336 1.14581 1.15866 1.17369 1.19225 1.21427 1.23923 1.25140 1.25976 1.29406 1.30498 1.32777 1.35715 1.43588 1.61719 1.64781 1.66875 1.67271 1.71556 1.74361 1.75239 1.80430 1.83232 6.98779 22.34239 22.35471 22.36266 22.38469 22.40011 22.50884 22.54413 22.58986 22.59576 22.60671 22.60805 22.60909 22.62452 22.65239 41.48733 41.48859 41.50051 41.50664 41.51401 41.52541 41.52828 41.54088 41.54850 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 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0.15133 0.34807 0.06340 -0.09044 0.01952 -0.01519 -0.01570 0.17554 -0.00223 -0.00854 0.01510 0.09715 0.44042 0.26767 0.57519 -0.28458 -0.14978 0.25550 0.04081 -0.24026 -0.28125 -0.20484 0.09817 -0.01996 0.13869 0.00256 -0.13308 -0.09640 0.22665 -0.03892 -0.03659 0.03082 -0.01514 -0.01009 0.51493 0.15286 0.26984 -0.20633 0.00068 0.08559 0.11544 -0.13502 -0.43872 -0.40979 -0.06483 0.24369 -0.41901 -0.40481 -0.49378 -0.34473 -0.27462 -0.29662 0.12092 -0.20988 0.11972 -0.20098 -0.10325 0.01599 0.16855 0.69072 -0.50310 -0.39477 -0.05258 -0.31317 -0.77669 0.26967 -0.89533 1.70318 1.21865 0.07598 -0.38846 0.01758 -0.70605 0.23870 0.22059 -0.07118 -0.08595 0.19470 -0.23043 -0.05542 0.14522 -0.05425 0.07266 0.36834 -0.21540 -0.32344 -0.11381 0.36101 0.13637 0.06224 -0.04546 -0.04111 -0.07523 0.02927 0.03933 -0.01848 0.01345 -0.00895 0.01063 0.03586 -0.08994 -0.09200 -0.00368 -0.05923 0.00066 0.00379 0.00871 0.00464 -0.00315 0.00629 -0.00521 -0.00487 -0.04074 0.03622 1 Br 1S 2S 3PX 3PY 3PZ 4PX 4PY 4PZ 5PX 5PY 5PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 O 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 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 O 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 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S 1.21531 0.77043 1.26126 1.02114 1.37069 0.45355 0.25467 0.54596 0.02786 0.02567 0.02589 1.13243 0.85926 0.95042 0.91587 0.95191 1.09451 1.35515 0.15765 0.33105 0.45366 1.13242 0.85925 0.94914 0.92051 1.20057 1.20394 1.00672 0.39909 0.38805 0.21508 1.13241 0.85928 0.94735 0.91172 1.18499 1.12159 1.10818 0.37507 0.31777 0.32471 1.13241 0.85925 0.94912 0.91807 1.00136 1.24534 1.16788 0.21902 0.44406 0.33072 1.13242 0.85928 0.95122 0.89903 1.09945 1.14685 1.16551 0.31135 0.36011 0.34595 1.13252 0.85916 0.97310 0.87037 1.07505 1.04919 1.25589 0.37675 0.25528 0.41309 1.13253 0.85915 0.97568 0.86487 1.07508 1.15072 1.15159 0.34777 0.39050 0.29273 1.13254 0.85915 0.97700 0.86032 1.25873 1.04058 1.07746 0.39915 0.38509 0.24055 1.13252 0.85917 0.97295 0.86929 1.16800 1.12794 1.08437 0.41304 0.33363 0.29881 1.17439 0.81391 0.74026 0.59997 0.90673 0.94839 0.71115 0.08864 0.13743 -0.03631 1.17444 0.81385 0.74364 0.62001 0.90093 0.88254 0.76461 0.05497 0.13635 0.10383 1.17444 0.81395 0.74455 0.57696 0.82747 0.77592 0.94803 0.01224 0.03496 0.15411 1.17440 0.81396 0.74505 0.54879 0.71155 0.88842 0.96659 -0.00898 -0.00169 0.11529 1.17456 0.81392 0.73236 0.83188 0.72652 0.78956 0.97203 0.08091 0.10815 0.21884 1.17437 0.81406 0.74285 0.67353 0.78417 0.80054 1.01463 0.06218 0.08449 0.22573 1.17473 0.81390 0.81966 0.22366 0.72492 0.81316 0.87039 0.11728 0.07109 0.03197 1.17472 0.81401 0.81738 0.21939 0.74673 0.75154 0.91541 0.10484 0.10139 0.01364 1.17472 0.81398 0.81696 0.21987 0.87613 0.72065 0.81628 0.04095 0.13278 0.05827 1.17415 0.81433 0.72668 0.72588 0.95311 0.93584 0.86566 0.22047 0.20367 0.14829 1.17416 0.81433 0.72687 0.71993 0.95048 0.93851 0.86066 0.21611 0.21217 0.14647 1.17473 0.81395 0.81831 0.22015 0.77451 0.85740 0.77834 0.10021 0.06689 0.06765 1.17415 0.81433 0.72669 0.72598 0.86558 0.93825 0.94851 0.15157 0.21199 0.21508 1.17416 0.81434 0.72724 0.71906 0.91771 0.87867 0.95457 0.19079 0.16789 0.21516 0.50212 0.19479 0.50557 0.15388 0.51116 0.23918 0.50051 0.17997 0.50906 0.20398 0.51274 0.24333 0.50234 0.21942 0.50430 0.24211 0.50429 0.25150 0.49690 0.21750 0.50120 0.24334 0.50438 0.24372 0.50377 0.24486 0.50430 0.24480 0.50466 0.24735 0.49904 0.22989 0.50536 0.24870 0.50419 0.25097 0.49802 0.22178 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 Br O O O O O O O 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 0.027562 -0.201923 -0.274780 -0.283058 -0.267231 -0.271176 -0.260403 -0.240625 -0.230564 -0.259728 -0.084563 -0.195178 -0.062636 0.046620 -0.448733 -0.376549 0.339244 0.340951 0.329401 -0.768081 -0.759705 0.327872 -0.772126 -0.759596 0.303087 0.340548 0.249659 0.319521 0.286952 0.243923 0.278242 0.253589 0.244215 0.285605 0.255459 0.251900 0.251363 0.250892 0.247990 0.271079 0.245938 0.244843 0.280201 0.00000 -1.06698839e-01 -9.57067226e-01 1.46247073e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2712 -2.4326 3.7172 4.4507 -140.3330 -160.7876 -140.7778 0.9011 4.6324 -8.4763 6.9665 -13.4882 6.5217 0.9011 4.6324 -8.4763 -29.1551 -106.6419 -27.6428 -28.9199 -57.8432 33.1169 -28.0789 -48.9787 8.1272 -19.5481 -6425.6638 -2692.5964 -1921.2522 87.0297 -591.1718 -67.7005 -125.0093 -381.0273 -93.8831 -1659.6837 -1605.7087 -757.9878 -6.4893 -183.9518 -84.2748 0 -1233.8456259 4.954E-9 1.539E-5 5.1793911,-10.0281102,4.848719,0.669942,3.4440447,-6.30194 C01 [X(C14H19Br1O9)] -0.1066988 -0.9570672 1.4624707 @ 0.000002675 0.000006071 -0.000000908 0.000022703 -0.000010576 0.000018833 0.000023088 0.000024131 0.000004834 0.000002440 -0.000031158 0.000009665 -0.000006090 0.000004499 -0.000005501 -0.000007951 -0.000004379 0.000004035 0.000001922 -0.000000188 0.000011040 -0.000009482 -0.000007395 -0.000006907 0.000011149 0.000011730 -0.000003446 -0.000010403 -0.000007670 0.000014319 -0.000006518 0.000000998 0.000023089 0.000046586 0.000015553 -0.000050247 -0.000018533 -0.000017805 0.000006504 0.000000315 -0.000022284 0.000005817 -0.000037499 0.000000226 -0.000018573 -0.000016824 0.000041168 0.000011577 -0.000014031 -0.000023293 -0.000038583 0.000022872 0.000049886 -0.000002564 -0.000004378 -0.000029345 0.000008334 0.000036314 -0.000020899 0.000004919 -0.000004105 -0.000012993 -0.000021453 -0.000019929 -0.000013476 0.000001832 -0.000027159 0.000014927 -0.000025816 0.000015025 0.000031963 0.000019881 -0.000000005 0.000005812 -0.000001051 0.000000547 -0.000005429 0.000009057 -0.000005428 0.000007493 -0.000003961 -0.000004809 0.000004777 -0.000002520 0.000012316 0.000007085 0.000000572 -0.000001678 -0.000014038 0.000009919 0.000005522 -0.000009339 0.000009419 -0.000017987 0.000004719 0.000003149 -0.000010846 0.000003050 0.000008505 -0.000018620 0.000009713 0.000012462 0.000007468 0.000001493 -0.000004979 0.000006721 0.000000435 -0.000003458 0.000007440 -0.000001663 0.000004412 0.000005138 0.000002781 -0.000007401 0.000007203 0.000002251 -0.000010699 0.000004664 0.000007048 -0.000004337 0.000004478 -0.000012544 0.000008237 -0.000000490 -0.000007666 0.000002651 -0.000003819 -0.000005666 -0.000000657 392.04839999999984 AuxInfo=1/0/N:24,20,21,23,16,22,17,18,19,13,11,12,14,15,1,10,7,8,9,6,3,4,5,2/CRV:6.3,7.3,8.3,9.3,16.1,17.1,18.1,19.1/rA:43BrOOOOOO1O1O1O1CCCCCCC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s2s11;s5s12;s1s2s14;s6s13;s3s7;s4s8;s5s9;s17;s18;s6s10;s19;s22;s11;s12;s13;s14;s15;s16;s16;s20;s20;s20;s21;s21;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000102932 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C14H19BrO9)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 392.04839999999984 0 1 AuxInfo=1/0/N:24,20,21,23,16,22,17,18,19,13,11,12,14,15,1,10,7,8,9,6,3,4,5,2/CRV:6.3,7.3,8.3,9.3,16.1,17.1,18.1,19.1/rA:43BrOOOOOO1O1O1O1CCCCCCC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s2s11;s5s12;s1s2s14;s6s13;s3s7;s4s8;s5s9;s17;s18;s6s10;s19;s22;s11;s12;s13;s14;s15;s16;s16;s20;s20;s20;s21;s21;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31975.inp" -scrdir="/scratch/" chk=000102932-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 000102932 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 79 16 16 16 16 16 16 16 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 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000326 0.000070 0.073768 0.020925 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.491237e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2277.6647639547 279 647 279 91 91 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 43 43 43 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 0 392.04839999999984 AuxInfo=1/0/N:24,20,21,23,16,22,17,18,19,13,11,12,14,15,1,10,7,8,9,6,3,4,5,2/CRV:6.3,7.3,8.3,9.3,16.1,17.1,18.1,19.1/rA:43BrOOOOOO1O1O1O1CCCCCCC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s2s11;s5s12;s1s2s14;s6s13;s3s7;s4s8;s5s9;s17;s18;s6s10;s19;s22;s11;s12;s13;s14;s15;s16;s16;s20;s20;s20;s21;s21;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.789160 0.000000 5.080978 2.989311 0.000000 4.839040 3.507464 3.704559 0.000000 3.259659 3.718496 4.365177 2.853572 0.000000 6.478923 3.691867 3.384443 4.717328 6.553856 0.000000 7.327187 5.012790 2.339037 4.596791 6.080957 3.544157 0.000000 6.146073 5.487080 4.964592 2.340686 3.095696 6.738343 5.472066 0.000000 4.681932 5.011655 4.373214 4.336510 2.335287 7.415613 5.873038 3.760804 0.000000 7.395492 4.805749 3.515859 6.331254 7.630637 2.339751 3.394115 8.021940 7.866121 0.000000 4.796963 2.501880 1.483031 2.407506 3.831922 2.950901 2.771147 4.116065 4.532973 4.042571 0.000000 4.341118 2.907065 2.431972 1.491092 2.462515 4.422224 3.765219 2.790012 3.349219 5.550303 1.540942 0.000000 4.192023 1.488287 2.468284 2.953488 4.243407 2.435351 3.946337 5.109553 5.433605 3.957746 1.540135 2.536268 0.000000 2.934791 2.441454 3.014046 2.479169 1.472685 5.210866 4.941032 3.550251 2.733782 6.183564 2.552966 1.548940 2.922748 0.000000 2.009045 1.453679 3.599111 2.953266 2.436668 4.867246 5.633419 4.634642 4.140361 6.090259 2.939554 2.524166 2.442311 1.532835 0.000000 5.119642 2.375007 2.922110 4.407681 5.684520 1.484274 4.042261 6.528268 6.645408 2.783927 2.579849 3.918664 1.532614 4.288146 3.713957 0.000000 6.487658 4.334452 1.416578 4.604073 5.544184 3.619967 1.250051 5.566867 5.194898 3.169398 2.470605 3.458440 3.572041 4.305108 4.996431 3.666810 0.000000 5.736890 4.842257 4.788487 1.413463 3.114999 5.992897 5.378393 1.247050 4.408760 7.560208 3.641358 2.479034 4.362868 3.337641 4.060606 5.799806 5.518066 0.000000 4.225409 4.841304 4.827567 3.825992 1.417478 7.497823 6.386645 3.239162 1.247058 8.292182 4.613015 3.213103 5.322264 2.444978 3.694316 6.690743 5.813376 3.760419 0.000000 7.019073 5.141724 2.397648 5.938636 6.381470 4.643488 2.470079 6.742987 5.619062 3.434792 3.777426 4.642087 4.681453 5.161596 5.858608 4.538362 1.504704 6.828932 6.457343 0.000000 6.503903 5.669788 6.035799 2.394119 4.221506 6.589966 6.481367 2.469872 5.801180 8.442932 4.723475 3.787222 5.134437 4.541515 4.898094 6.508720 6.755111 1.509995 4.995600 8.142005 0.000000 7.444242 4.695565 3.610865 5.729990 7.445972 1.411038 3.197466 7.513177 7.936503 1.250568 3.679818 5.213996 3.551230 6.053722 5.914442 2.471926 3.340289 6.930263 8.217337 4.071088 7.654214 0.000000 5.111399 6.094616 6.278309 4.660050 2.396862 8.790608 7.691251 3.556148 2.472644 9.732506 5.921678 4.428884 6.579297 3.756799 4.799282 8.017179 7.223593 4.196118 1.506030 7.905842 5.148413 9.582417 0.000000 8.737201 5.961092 4.658705 6.320224 8.391331 2.398189 3.491230 7.932686 8.857950 2.466508 4.568128 6.012910 4.649899 7.089899 7.061850 3.781982 4.095497 7.353073 9.123948 4.899165 7.935475 1.507749 10.417419 0.000000 5.837355 3.454769 2.121848 2.591611 4.625177 2.707485 2.263592 4.172289 5.269462 3.960546 1.105068 2.179956 2.185442 3.505927 3.910531 2.917907 2.498676 3.654713 5.347052 3.979262 4.593113 3.341817 6.559514 3.894083 0.000000 5.119211 3.900824 2.653379 2.129213 2.740778 5.094251 3.576896 2.372863 2.887530 5.948214 2.200998 1.103872 3.504874 2.187378 3.484145 4.751015 3.345455 2.556312 2.992811 4.448614 4.030098 5.674936 4.176238 6.345698 2.568739 0.000000 4.517285 2.131393 3.407704 2.618939 4.397909 2.724024 4.538465 4.942834 5.926106 4.696304 2.148318 2.806254 1.110266 3.322517 2.693801 2.191518 4.406880 3.984035 5.608031 5.648323 4.456286 4.040508 6.696550 4.901476 2.446547 3.828443 0.000000 3.078670 2.712171 2.705935 3.423965 2.130092 5.423902 4.813226 4.241644 2.367549 5.969030 2.831215 2.164379 3.322882 1.105272 2.183309 4.436177 3.955784 4.243540 2.562074 4.521622 5.551555 6.058707 4.031229 7.186525 3.850784 2.479246 3.999060 0.000000 2.537881 2.130418 4.352003 2.678113 2.665600 5.095750 6.136443 4.480892 4.754922 6.660998 3.368912 2.845552 2.751088 2.201604 1.105187 4.093574 5.685575 3.691776 4.069282 6.707163 4.220646 6.297069 4.921818 7.314419 4.142807 3.853371 2.532827 3.114049 0.000000 5.151398 2.636352 3.961690 5.007169 6.205386 2.097615 5.123307 7.248666 7.396207 3.456462 3.522045 4.705151 2.173710 4.883784 3.986872 1.101236 4.759987 6.409553 7.327912 5.554716 6.946873 3.138122 8.591261 4.369224 3.871577 5.637391 2.493035 5.108668 4.222565 0.000000 5.155072 2.606418 2.624805 5.004839 5.875853 2.133359 3.936218 6.942345 6.503145 2.304277 2.869682 4.206276 2.183396 4.414338 3.992074 1.102204 3.292582 6.373580 6.728314 3.832488 7.255898 2.523473 8.142552 4.005142 3.353891 4.908633 3.108650 4.283182 4.616452 1.808147 0.000000 6.457637 4.969592 2.492199 5.989524 5.925045 5.252273 3.303146 6.680167 4.954853 4.181457 3.963416 4.568004 4.821819 4.779684 5.542764 4.848798 2.162554 6.853534 5.881146 1.100366 8.241978 4.870912 7.338397 5.851599 4.420113 4.355901 5.847279 3.961010 6.491626 5.811255 4.068829 0.000000 8.018806 6.176904 3.305618 6.591127 7.105139 5.407648 2.682565 7.126053 6.114184 4.097559 4.578233 5.344517 5.625306 5.989936 6.819049 5.499836 2.145992 7.334434 7.033268 1.100302 8.657312 4.683935 8.418547 5.238351 4.600708 4.966493 6.526399 5.360206 7.632941 6.535563 4.850168 1.811718 0.000000 7.251990 5.230598 2.867403 6.513203 7.053314 4.360081 2.973951 7.587208 6.491412 2.695092 4.184594 5.277414 4.775245 5.726585 6.172514 4.277108 2.122099 7.537367 7.269300 1.106138 8.771833 3.592336 8.749825 4.522841 4.380143 5.267809 5.772316 5.106167 7.024172 5.196956 3.437640 1.789762 1.790619 0.000000 6.067113 5.625332 6.488488 2.794531 4.058964 7.020030 7.241922 3.067352 5.933289 8.936819 5.168970 4.159372 5.335245 4.559976 4.693156 6.751057 7.376838 2.146579 4.959780 8.716995 1.105310 8.188106 4.962986 8.599466 5.224924 4.557210 4.608293 5.630203 3.865105 7.055820 7.512416 8.721423 9.322078 9.307267 0.000000 7.455278 6.712392 6.829282 3.324341 4.923934 7.491695 7.057225 2.647892 6.257585 9.283314 5.590795 4.600510 6.148429 5.397006 5.904428 7.505136 7.424283 2.146310 5.469054 8.798235 1.099601 8.478152 5.404464 8.638619 5.368641 4.626950 5.503937 6.350219 5.265609 7.989009 8.228205 8.912673 9.210835 9.498230 1.792828 0.000000 6.817057 5.604189 6.002507 2.540114 4.893458 5.995383 6.256820 3.263408 6.513544 7.991673 4.593356 4.001476 4.856809 4.922615 5.080196 6.085627 6.648970 2.163724 5.795979 8.103951 1.101670 7.089703 6.118414 7.256351 4.291672 4.379183 4.039651 5.932656 4.360219 6.465377 6.936254 8.329241 8.631385 8.633406 1.781555 1.807574 0.000000 4.740134 6.098169 6.783387 4.900951 2.522980 9.049640 8.353979 4.127701 3.279645 10.134761 6.307769 4.842998 6.727915 3.976297 4.698413 8.181450 7.858317 4.511133 2.161046 8.579582 5.237644 9.955531 1.101405 10.846377 7.002114 4.819604 6.752463 4.377263 4.679301 8.627458 8.369256 8.001950 9.184683 9.344797 4.820254 5.563166 6.199274 0.000000 5.791772 6.916412 6.885668 5.650449 3.322717 9.623940 8.268149 4.385013 2.667033 10.383685 6.715440 5.267731 7.449914 4.567614 5.673324 8.834340 7.745422 5.170588 2.145984 8.267240 6.162725 10.324370 1.099789 11.174431 7.365558 4.882136 7.659809 4.624780 5.907730 9.446630 8.858600 7.613303 8.703830 9.153016 6.020599 6.332776 7.146894 1.810079 0.000000 5.838699 6.472620 6.473878 4.410401 2.811231 8.825945 7.603282 2.864376 3.030501 9.895804 5.966690 4.430359 6.733084 4.120938 5.209951 8.213288 7.311522 3.638022 2.129284 8.130333 4.483216 9.629047 1.105844 10.322516 6.437068 4.074610 6.728505 4.553731 5.181620 8.824269 8.438066 7.686916 8.568615 9.017485 4.401352 4.561524 5.515715 1.787274 1.793919 0.000000 8.906040 6.125066 5.242340 6.280434 8.574429 2.481435 4.204806 7.997521 9.291871 3.311640 4.850032 6.226871 4.750873 7.336385 7.178042 3.958096 4.871007 7.284989 9.420124 5.835500 7.662447 2.166595 10.638056 1.100155 4.106384 6.656262 4.755750 7.586067 7.268173 4.362058 4.441111 6.738503 6.223212 5.512731 8.299971 8.363646 6.868355 10.995473 11.467468 10.484022 0.000000 9.585488 6.825524 5.439421 7.393130 9.369918 3.291849 4.191477 8.962180 9.714435 2.686045 5.538775 7.007258 5.598600 8.033122 7.998205 4.573191 4.737359 8.425884 10.058123 5.269811 9.030139 2.147855 11.387179 1.100692 4.919848 7.298176 5.918662 8.039948 8.307976 5.080086 4.629672 6.266462 5.498442 4.735595 9.699869 9.717909 8.348713 11.838743 12.106301 11.320515 1.811016 0.000000 8.858612 6.142837 4.404049 6.000138 8.113935 2.903462 2.763809 7.347348 8.406134 2.947487 4.343497 5.669445 4.782591 6.888729 7.090956 4.215637 3.628711 6.890402 8.722956 4.523195 7.542702 2.126291 9.981168 1.106139 3.525136 5.827383 5.045072 6.975661 7.356917 4.980848 4.408533 5.527591 4.700312 4.364087 8.309185 8.149160 6.925954 10.498897 10.698219 9.815360 1.791663 1.787982 0.000000 C14H19BrO9 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 0 392.04839999999984 AuxInfo=1/0/N:24,20,21,23,16,22,17,18,19,13,11,12,14,15,1,10,7,8,9,6,3,4,5,2/CRV:6.3,7.3,8.3,9.3,16.1,17.1,18.1,19.1/rA:43BrOOOOOO1O1O1O1CCCCCCC3C3C3CCC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s3;s4s11;s2s11;s5s12;s1s2s14;s6s13;s3s7;s4s8;s5s9;s17;s18;s6s10;s19;s22;s11;s12;s13;s14;s15;s16;s16;s20;s20;s20;s21;s21;s21;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2456790 0.1320696 0.1120901 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= 16471 NPrTT= 83574 LenC2= 14352 LenP2D= 44485. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 279 RedAO= T EigKep= 1.68D-03 NBF= 279 NBsUse= 279 1.00D-06 EigRej= -1.00D+00 NBFU= 279 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= 271 271 271 271 271 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1233.30818890684 -1232.97439891912 0.333789987720 -1233.60208970023 -0.627690781111 -1233.63866221153 -0.036572511297 -1233.83224196436 -0.193579752831 -1233.84381874562 -0.011576781264 -1233.84516608682 -0.001347341196 -1233.84551807813 -0.000351991308 -1233.84553114948 -0.000013071351 -1233.84553284865 -0.000001699171 -1233.84553320816 -0.000000359507 -1233.84553324784 -0.000000039685 -1233.84553325117 -0.000000003332 -1233.84553325170 -0.000000000523 -1233.84553325179 -0.000000000088 -1233.84553325189 -0.000000000109 -1233.84553325 16 1.219576282050e+03 -7.441048652618e+03 2.709962073361e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 255967 IEndB= 255967 NGot= 402653184 MDV= 402491978 LenX= 402491978 LenY= 402413696 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. Using compressed storage, NAtomX= 43. Will process 44 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 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= 402652471 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= 770000000 NMat= 132 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= 132 NMatS0= 132 NMatT0= 0 NMatD0= 132 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 130 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 2.18D+02 3.81D+00. AX will form 130 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 1.93D+02 2.80D+00. 129 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 4.97D-01 4.59D-02. 129 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 2.20D-04 9.49D-04. 96 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 2.86D-08 1.14D-05. 5 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 1.59D-12 8.62D-08. 3 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 7.94D-16 1.30D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 621 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 225.921 -10.396 185.277 4.873 6.074 175.378 323.494 -28.613 320.090 12.199 13.562 326.011 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7940.400S 2017-07-30T12:25:06.000+02:00 -18.82952 -18.82231 -18.81905 -18.81880 -18.80205 -18.78403 -18.77793 -18.77278 -18.77235 -10.05447 -10.04705 -10.04327 -10.04186 -10.02036 -9.99448 -9.98915 -9.98858 -9.98715 -9.96772 -9.92623 -9.91166 -9.91164 -9.91052 -1.03281 -1.02443 -1.01908 -1.01706 -0.98133 -0.95661 -0.94835 -0.94428 -0.94289 -0.77269 -0.77092 -0.72821 -0.71012 -0.70729 -0.68694 -0.68618 -0.65373 -0.61645 -0.59520 -0.58178 -0.54200 -0.53124 -0.51601 -0.50759 -0.48220 -0.47550 -0.46179 -0.45708 -0.45158 -0.44850 -0.43859 -0.43688 -0.43194 -0.42536 -0.42480 -0.42051 -0.41621 -0.41046 -0.40771 -0.39556 -0.38672 -0.38354 -0.37786 -0.37493 -0.36844 -0.36608 -0.36402 -0.35618 -0.34658 -0.34177 -0.33788 -0.33599 -0.32923 -0.32338 -0.31797 -0.31112 -0.29893 -0.29225 -0.28086 -0.26955 -0.26637 -0.25349 -0.25239 -0.25088 -0.24736 -0.24221 -0.24109 -0.23607 -0.06917 -0.06576 -0.06243 -0.05584 -0.05417 -0.00136 0.00323 0.03466 0.04403 0.05077 0.05632 0.06854 0.07904 0.08565 0.09402 0.09744 0.09954 0.10585 0.11112 0.11361 0.11573 0.12093 0.12736 0.12954 0.13069 0.13494 0.13962 0.14327 0.14964 0.15158 0.15512 0.15615 0.15807 0.16160 0.16305 0.16623 0.16728 0.17333 0.17674 0.18377 0.18619 0.19335 0.19960 0.20727 0.21077 0.22351 0.23235 0.23747 0.24477 0.25031 0.25106 0.25566 0.25835 0.26566 0.26790 0.26887 0.27617 0.28568 0.28789 0.30002 0.30791 0.32188 0.32434 0.33791 0.34098 0.35368 0.35637 0.35863 0.36562 0.37394 0.37519 0.38485 0.39164 0.39770 0.41640 0.42325 0.43085 0.43207 0.44680 0.46247 0.47261 0.47430 0.47921 0.48434 0.48784 0.49820 0.50869 0.51209 0.51655 0.51938 0.53672 0.55566 0.57149 0.57400 0.60288 0.61620 0.63565 0.63751 0.64226 0.65233 0.66656 0.67823 0.68969 0.72110 0.74646 0.76864 0.78199 0.80595 0.80772 0.81355 0.82492 0.82949 0.84544 0.85286 0.86023 0.87127 0.87784 0.89327 0.90224 0.91037 0.91963 0.92582 0.93605 0.94955 0.97522 0.98261 0.98417 1.00061 1.02784 1.03032 1.04264 1.04405 1.06578 1.07610 1.08130 1.08612 1.08832 1.09476 1.11090 1.12744 1.13173 1.14336 1.14581 1.15867 1.17367 1.19224 1.21426 1.23923 1.25141 1.25975 1.29403 1.30500 1.32773 1.35714 1.43589 1.61720 1.64782 1.66881 1.67272 1.71552 1.74363 1.75237 1.80430 1.83232 6.98790 22.34239 22.35471 22.36265 22.38470 22.40011 22.50884 22.54413 22.58986 22.59576 22.60671 22.60806 22.60910 22.62452 22.65239 41.48734 41.48863 41.50051 41.50663 41.51401 41.52541 41.52828 41.54088 41.54850 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 Br O O O O O O O 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 0.027684 -0.201834 -0.274846 -0.283041 -0.267133 -0.271343 -0.260474 -0.240611 -0.230548 -0.259746 -0.083976 -0.195024 -0.063086 0.046596 -0.448952 -0.376606 0.339268 0.340946 0.329257 -0.767970 -0.759682 0.328222 -0.772167 -0.759695 0.302856 0.340496 0.249729 0.319500 0.286980 0.243937 0.278259 0.253579 0.244187 0.285545 0.255459 0.251894 0.251344 0.250907 0.248016 0.271114 0.245950 0.244821 0.280190 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 Br O O O O O O O O O C C C C C C C C C C C C C C 0.027684 -0.201834 -0.274846 -0.283041 -0.267133 -0.271343 -0.260474 -0.240611 -0.230548 -0.259746 0.218879 0.145472 0.186643 0.366096 -0.161972 0.145590 0.339268 0.340946 0.329257 0.015341 -0.000986 0.328222 -0.002130 0.011266 0.00000 -7.74359675e-02 -8.15118887e-01 -1.54782975e+00 2.25921263e+02 -1.03963240e+01 1.85277276e+02 4.87342433e+00 6.07386057e+00 1.75377647e+02 -9.9719 -2.7664 -0.0005 0.0005 0.0007 7.3092 30.2693 31.8855 36.1418 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.0783 31.8126 36.1038 41.4487 42.8930 50.3208 62.8074 64.2554 71.0973 76.1305 78.3190 80.2971 93.0899 104.7138 112.0315 120.7708 127.2190 142.1552 152.3908 182.9287 190.6061 199.1098 216.2224 224.5373 266.5175 279.1870 291.5500 306.1744 362.1690 373.4286 393.6307 444.9377 455.6680 476.4126 517.4836 546.1050 556.5813 558.6536 560.5372 573.9453 591.6802 599.9610 612.7590 623.8986 629.5600 691.4958 755.1777 792.0444 801.5426 835.2374 849.4649 869.6871 883.9656 943.0693 948.1336 962.3944 976.6203 991.4450 992.6761 998.8838 1006.8380 1013.5922 1018.1600 1042.7171 1046.4159 1046.8099 1047.5415 1055.0966 1097.3017 1131.3380 1152.0927 1174.8381 1176.4929 1184.7943 1196.9399 1203.8647 1217.7637 1241.9001 1258.1807 1276.6629 1299.8537 1312.4064 1318.3966 1335.5977 1349.6422 1358.9325 1368.6167 1382.7777 1383.2973 1384.4475 1385.6475 1451.7032 1452.1494 1454.0576 1454.2166 1455.4058 1455.4268 1455.6470 1457.8222 1480.3526 1652.4452 1656.8783 1667.0528 1669.7031 2983.4677 3003.8554 3004.6559 3004.8568 3007.4673 3036.6100 3046.5682 3047.8299 3056.1033 3063.8337 3099.6537 3099.9400 3101.0560 3101.9089 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