Gaussian 09 GINC-KIMIK2023 CBGUSER 000159501 EM64L-G09RevD.01 1-Sep-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 306.1796063999998 0 1 AuxInfo=1/0/N:23,22,18,15,14,20,21,19,12,10,9,16,11,13,17,8,2,1,7,6,3,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1/rA:33FFO1OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s9;s10s11;s3s7s8;s9;s10;s4s11;s5s6s7;s12;s1s14;s16s19;s2s15;s18s21;s4;s6;s14;s15;s7;s18;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7491.inp" -scrdir="/scratch/" chk=000159501.chk nprocshared=4 mem=7GB #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 000159501 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 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 14 14 15 15 16 18 18 19 20 21 22 23 23 23 19 21 13 16 23 17 8 17 24 13 17 27 9 10 13 11 14 12 15 12 16 18 19 25 21 26 20 22 28 20 29 22 30 31 32 33 1.3401 1.34 1.2231 1.3579 1.4282 1.2234 1.4426 1.3974 1.0156 1.3765 1.3791 1.0136 1.5173 1.5172 1.5204 1.4143 1.3858 1.4143 1.3859 1.449 1.3855 1.3853 1.3958 1.0844 1.3959 1.0844 1.3978 1.3979 1.0839 1.4047 1.0851 1.4048 1.0868 1.0951 1.0953 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 8 8 17 13 13 17 6 6 6 9 9 10 8 8 11 8 8 12 9 9 12 10 10 11 3 3 7 9 9 19 10 10 21 4 4 11 5 5 6 12 12 22 1 1 14 16 16 19 2 2 15 18 18 21 4 4 4 31 31 32 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 17 24 24 17 27 27 9 10 13 10 13 13 11 14 14 12 15 15 12 16 16 11 18 18 7 8 8 19 25 25 21 26 26 11 20 20 6 7 7 22 28 28 14 20 20 19 29 29 15 22 22 21 30 30 31 32 33 32 33 33 117.1811 112.2936 124.2792 123.4272 111.6369 124.1965 124.1666 113.3134 113.3145 101.3126 102.4216 113.4849 113.4887 109.8832 128.8805 121.2363 109.8953 128.8715 121.2332 108.9076 120.5699 130.5225 108.8921 120.5773 130.5305 126.5507 125.5252 107.9241 118.1348 121.3695 120.4957 118.1357 121.375 120.4894 122.5657 119.0941 118.3402 126.3734 126.7937 106.8328 118.3457 122.2677 119.3867 119.6533 119.5538 120.7928 120.9261 123.8633 115.2106 119.683 119.5282 120.7888 120.9193 119.6465 119.4342 107.0241 111.6211 111.6187 106.8348 106.8292 112.5172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 16 16 16 17 17 17 24 24 24 8 8 24 24 17 17 27 27 13 13 27 27 6 6 10 10 13 13 6 6 9 9 13 13 6 6 9 9 10 10 8 8 14 14 8 8 11 11 8 8 15 15 8 8 12 12 9 9 16 16 9 9 12 12 10 10 11 11 9 9 25 25 10 10 26 26 4 4 11 11 12 12 28 28 1 1 14 14 2 2 15 15 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 16 16 23 23 23 8 8 8 8 8 8 17 17 17 17 13 13 13 13 17 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 12 12 12 12 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 22 22 22 22 11 20 31 32 33 9 10 13 9 10 13 5 7 5 7 3 8 3 8 5 6 5 6 11 14 11 14 11 14 12 15 12 15 12 15 3 7 3 7 3 7 12 16 12 16 19 25 19 25 11 18 11 18 21 26 21 26 10 18 10 18 4 20 4 20 22 28 22 28 1 20 1 20 2 22 2 22 19 29 19 29 21 30 21 30 16 29 16 29 18 30 18 30 -179.9978 0.0527 179.9784 63.4162 -63.4675 -121.9258 121.9207 -0.0051 58.1161 -58.0374 -179.9632 -179.9056 0.0098 0.0529 179.9683 -179.9055 0.0077 0.0474 179.9605 179.9042 -0.0108 -0.0487 -179.9637 -122.5242 57.5153 -0.0979 179.9417 122.6324 -57.3281 122.5187 -57.5298 0.0931 -179.9554 -122.6346 57.3169 179.9128 -0.0015 -58.2859 121.7999 58.1083 -121.806 0.0695 -179.949 -179.9665 0.015 179.9438 -0.0241 -0.0127 -179.9807 -0.057 179.9487 179.9872 -0.0072 -179.9391 0.038 0.0075 179.9846 -0.0078 179.9858 -179.9869 0.0067 -179.9518 -0.002 0.0253 179.9751 0.0032 -179.9992 -179.9898 0.0079 -179.9329 -0.0021 0.0353 179.9661 179.9819 -0.0042 0.0046 -179.9815 179.9388 -0.0523 -0.0128 179.996 0.0001 -179.9961 -179.9976 0.0062 179.946 -0.0621 0.0151 -179.993 -179.9857 0.0105 0.0004 179.9967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 198 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 33 33 33 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= 12561 NPrTT= 66216 LenC2= 11002 LenP2D= 36017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.01D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00432 0.00936 0.01309 0.01315 0.01365 0.01422 0.01548 0.01736 0.01807 0.01841 0.01944 0.01982 0.02064 0.02068 0.02090 0.02095 0.02099 0.02103 0.02178 0.02203 0.02205 0.02212 0.02217 0.02218 0.02244 0.03078 0.04216 0.06283 0.10128 0.10502 0.10729 0.12465 0.14855 0.15657 0.16000 0.16000 0.16000 0.16001 0.16003 0.16037 0.16088 0.16392 0.19967 0.21183 0.22506 0.23549 0.23673 0.23831 0.24532 0.24702 0.24886 0.24982 0.24999 0.25006 0.25027 0.25581 0.27746 0.29533 0.30014 0.31875 0.34206 0.34265 0.34363 0.35100 0.35185 0.35410 0.35471 0.35538 0.36015 0.37112 0.37662 0.38653 0.40708 0.42778 0.43021 0.43566 0.43836 0.44162 0.45071 0.45384 0.45487 0.45895 0.46498 0.47257 0.47377 0.47573 0.47928 0.49023 0.51556 0.57193 0.57660 0.93037 0.94208 RFO step: Lambda=-1.50028655D-06. 1 2 3 0.00101023 0.00000110 0.00000000 0.00000171 0.00000144 0.00000144 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 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 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 2.66281 2.66383 2.35667 2.63980 2.77748 2.36433 2.77758 2.62344 1.92426 2.63832 2.70889 1.92823 2.90417 2.90076 2.98381 2.68213 2.65238 2.69357 2.64743 2.78468 2.68032 2.66851 2.65587 2.06493 2.66341 2.06715 2.67986 2.67377 2.06333 2.65887 2.06404 2.65886 2.06684 2.07727 2.09028 2.09066 2.05522 1.99770 2.15732 2.12812 1.98489 2.17070 2.12760 2.01548 2.01834 1.76690 1.78476 1.94001 1.94436 1.91579 2.22586 2.14139 1.92278 2.23338 2.12689 1.90820 2.08564 2.28924 1.89064 2.09669 2.29574 2.22597 2.21613 1.84108 2.02096 2.15136 2.11086 2.03221 2.14751 2.10346 2.03528 2.16673 2.08116 2.25024 2.19874 1.83420 2.07608 2.09825 2.10886 2.06718 2.04728 2.16872 2.06844 2.14083 2.07391 2.06065 2.06567 2.15686 2.07757 2.12107 2.08455 1.83379 1.93663 1.93770 1.91658 1.91648 1.92091 -3.12679 0.01955 3.13213 1.06180 -1.08030 -2.10081 2.09990 -0.00384 1.05091 -1.03156 -3.13530 -3.14019 0.00449 -0.00854 3.13614 3.13802 0.00096 -0.00382 -3.14089 3.14128 -0.00328 -0.00007 3.13856 -2.27177 0.88792 -0.06484 3.09485 2.01177 -1.11172 2.26970 -0.88893 0.06462 -3.09402 -2.00891 1.11563 -3.13550 0.00160 -0.98576 2.15134 0.99243 -2.15366 0.04349 -3.11243 -3.11516 0.01211 3.11598 -0.02559 -0.00538 3.13625 -0.04232 3.11426 3.11509 -0.01151 -3.11902 0.02294 0.00373 -3.13749 -0.00083 3.12345 -3.12586 -0.00158 3.13661 -0.00949 -0.02294 3.11415 0.00971 -3.13401 -3.11287 0.02659 3.13759 -0.00389 -0.00403 3.13767 -3.13653 0.00576 0.00471 -3.13619 3.13756 -0.00157 0.00083 -3.13829 -0.00067 3.13880 -3.14011 -0.00064 -3.13534 0.00388 0.00614 -3.13783 3.13493 -0.00458 -0.00735 3.13632 -0.00020 -0.00016 0.00019 -0.00006 -0.00017 0.00034 0.00013 0.00003 0.00001 0.00026 0.00002 0.00002 0.00008 0.00008 0.00015 0.00001 0.00000 0.00002 0.00001 0.00008 0.00013 0.00010 0.00012 0.00003 0.00011 0.00004 0.00007 0.00004 0.00002 0.00000 0.00003 0.00003 0.00003 -0.00001 0.00008 0.00008 0.00002 0.00009 0.00003 -0.00012 0.00008 -0.00007 -0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00006 0.00006 0.00001 -0.00006 0.00004 0.00002 -0.00006 0.00004 -0.00001 -0.00006 0.00007 -0.00005 0.00014 -0.00009 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00002 -0.00009 0.00008 0.00001 -0.00002 0.00007 -0.00005 0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00003 0.00002 -0.00008 0.00006 0.00002 0.00004 -0.00006 0.00002 -0.00001 -0.00001 -0.00002 0.00005 0.00004 0.00001 0.00002 -0.00010 0.00001 0.00001 0.00000 -0.00003 0.00003 0.00001 0.00000 0.00000 0.00003 0.00002 0.00001 0.00009 -0.00006 0.00008 -0.00007 0.00004 -0.00011 0.00006 -0.00009 -0.00004 0.00011 -0.00006 0.00009 0.00000 -0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00008 0.00007 -0.00007 0.00007 -0.00009 0.00005 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00025 -0.00023 0.00013 -0.00006 -0.00022 0.00009 0.00035 0.00023 0.00004 0.00022 -0.00001 0.00009 0.00015 0.00022 -0.00028 0.00009 -0.00004 0.00004 -0.00002 0.00010 0.00004 0.00009 0.00017 0.00010 0.00011 0.00010 0.00007 0.00003 0.00005 0.00007 0.00012 0.00010 0.00007 0.00012 0.00006 0.00005 0.00040 -0.00025 0.00006 0.00019 -0.00017 -0.00012 0.00029 -0.00064 -0.00065 0.00008 -0.00012 0.00071 0.00072 0.00007 -0.00006 -0.00001 0.00009 -0.00007 -0.00002 0.00000 0.00001 -0.00001 -0.00003 -0.00002 0.00005 -0.00032 0.00016 0.00016 0.00007 -0.00004 -0.00003 0.00011 -0.00007 -0.00005 -0.00008 0.00010 -0.00002 -0.00018 -0.00001 0.00019 0.00001 0.00008 -0.00009 0.00007 0.00004 -0.00011 0.00006 -0.00006 -0.00001 0.00005 0.00008 -0.00014 0.00005 -0.00006 0.00001 0.00023 0.00004 0.00011 -0.00007 -0.00010 -0.00018 -0.00039 -0.00033 0.00014 0.00008 0.00021 -0.00074 0.00045 -0.00015 -0.00054 0.00066 0.00006 0.00174 -0.00106 0.00154 -0.00126 0.00123 -0.00214 0.00159 -0.00177 -0.00064 0.00205 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0.00021 0.00005 0.00009 -0.00065 0.00031 0.00019 -0.00007 -0.00030 0.00017 0.00014 -0.00017 -0.00017 0.00069 0.00038 0.00038 0.00201 -0.00123 0.00148 -0.00176 0.00231 -0.00247 0.00246 -0.00232 -0.00074 0.00238 -0.00088 0.00223 0.00069 0.00029 0.00108 0.00069 0.00093 0.00053 -0.00067 -0.00041 -0.00102 -0.00076 -0.00071 -0.00044 -0.00322 0.00153 -0.00322 0.00153 -0.00340 0.00135 -0.00077 -0.00047 -0.00040 -0.00010 0.00045 0.00021 0.00002 -0.00022 0.00062 0.00036 0.00038 0.00011 -0.00041 -0.00008 -0.00012 0.00021 0.00009 0.00039 -0.00025 0.00005 0.00001 0.00012 0.00038 0.00050 -0.00004 -0.00009 -0.00037 -0.00042 -0.00029 0.00006 -0.00006 0.00029 0.00025 0.00006 -0.00007 -0.00026 0.00007 0.00020 -0.00006 0.00008 -0.00001 -0.00007 0.00003 -0.00003 0.00031 0.00017 -0.00004 -0.00017 -0.00018 -0.00012 0.00001 0.00007 2.66224 2.66333 2.35684 2.63956 2.77697 2.36461 2.77784 2.62361 1.92426 2.63881 2.70880 1.92828 2.90442 2.90098 2.98429 2.68218 2.65233 2.69360 2.64740 2.78487 2.68050 2.66867 2.65615 2.06503 2.66363 2.06729 2.68001 2.67384 2.06339 2.65890 2.06416 2.65897 2.06693 2.07729 2.09049 2.09087 2.05534 1.99800 2.15764 2.12750 1.98523 2.17036 2.12760 2.01565 2.01857 1.76676 1.78475 1.93975 1.94434 1.91580 2.22570 2.14155 1.92283 2.23321 2.12702 1.90825 2.08548 2.28936 1.89063 2.09647 2.29596 2.22577 2.21660 1.84082 2.02104 2.15133 2.11082 2.03239 2.14739 2.10340 2.03508 2.16694 2.08116 2.25014 2.19909 1.83395 2.07617 2.09824 2.10877 2.06732 2.04739 2.16848 2.06861 2.14045 2.07412 2.06077 2.06590 2.15652 2.07774 2.12096 2.08449 1.83384 1.93693 1.93792 1.91663 1.91656 1.92026 -3.12649 0.01974 3.13206 1.06150 -1.08012 -2.10067 2.09973 -0.00401 1.05160 -1.03119 -3.13493 -3.13818 0.00326 -0.00705 3.13438 3.14033 -0.00152 -0.00136 3.13998 3.14054 -0.00090 -0.00096 3.14079 -2.27109 0.88821 -0.06376 3.09554 2.01270 -1.11119 2.26903 -0.88934 0.06360 -3.09477 -2.00962 1.11519 -3.13871 0.00313 -0.98898 2.15286 0.98903 -2.15231 0.04272 -3.11290 -3.11556 0.01200 3.11643 -0.02537 -0.00536 3.13602 -0.04170 3.11461 3.11547 -0.01140 -3.11943 0.02286 0.00362 -3.13728 -0.00073 3.12384 -3.12611 -0.00153 3.13662 -0.00936 -0.02256 3.11464 0.00967 -3.13410 -3.11325 0.02617 3.13730 -0.00383 -0.00409 3.13796 -3.13628 0.00582 0.00463 -3.13645 3.13762 -0.00136 0.00078 -3.13821 -0.00068 3.13873 -3.14008 -0.00067 -3.13503 0.00405 0.00610 -3.13800 3.13475 -0.00470 -0.00735 3.13638 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000338 0.000062 0.005579 0.001010 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.284715e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 12 14 14 15 15 16 18 18 19 20 21 22 23 23 23 19 21 13 16 23 17 8 17 24 13 17 27 9 10 13 11 14 12 15 12 16 18 19 25 21 26 20 22 28 20 29 22 30 31 32 33 1.4091 1.4096 1.2471 1.3969 1.4698 1.2512 1.4698 1.3883 1.0183 1.3961 1.4335 1.0204 1.5368 1.535 1.579 1.4193 1.4036 1.4254 1.401 1.4736 1.4184 1.4121 1.4054 1.0927 1.4094 1.0939 1.4181 1.4149 1.0919 1.407 1.0922 1.407 1.0937 1.0992 1.1061 1.1063 -DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001 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 16 8 8 17 13 13 17 6 6 6 9 9 10 8 8 11 8 8 12 9 9 12 10 10 11 3 3 7 9 9 19 10 10 21 4 4 11 5 5 6 12 12 22 1 1 14 16 16 19 2 2 15 18 18 21 4 4 4 31 31 32 4 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 17 24 24 17 27 27 9 10 13 10 13 13 11 14 14 12 15 15 12 16 16 11 18 18 7 8 8 19 25 25 21 26 26 11 20 20 6 7 7 22 28 28 14 20 20 19 29 29 15 22 22 21 30 30 31 32 33 32 33 33 117.7556 114.4598 123.6052 121.9324 113.7258 124.3719 121.9023 115.4783 115.6421 101.2357 102.2591 111.1543 111.4037 109.7669 127.5325 122.6923 110.1674 127.9635 121.8619 109.3316 119.4985 131.1635 108.3254 120.1314 131.5361 127.5387 126.9749 105.4859 115.7925 123.2639 120.9436 116.4373 123.043 120.5197 116.6131 124.1447 119.2417 128.9293 125.9783 105.0922 118.9508 120.2206 120.8285 118.441 117.3004 124.2586 118.5127 122.6607 118.8265 118.0668 118.3544 123.5787 119.036 121.5282 119.4357 105.0685 110.9609 111.0223 109.8119 109.8061 110.0602 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 23 23 16 16 16 17 17 17 24 24 24 8 8 24 24 17 17 27 27 13 13 27 27 6 6 10 10 13 13 6 6 9 9 13 13 6 6 9 9 10 10 8 8 14 14 8 8 11 11 8 8 15 15 8 8 12 12 9 9 16 16 9 9 12 12 10 10 11 11 9 9 25 25 10 10 26 26 4 4 11 11 12 12 28 28 1 1 14 14 2 2 15 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 16 16 23 23 23 8 8 8 8 8 8 17 17 17 17 13 13 13 13 17 17 17 17 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 14 14 14 14 12 12 12 12 15 15 15 15 12 12 12 12 16 16 16 16 18 18 18 18 19 19 19 19 21 21 21 21 20 20 20 20 22 22 22 22 20 20 20 20 22 22 22 11 20 31 32 33 9 10 13 9 10 13 5 7 5 7 3 8 3 8 5 6 5 6 11 14 11 14 11 14 12 15 12 15 12 15 3 7 3 7 3 7 12 16 12 16 19 25 19 25 11 18 11 18 21 26 21 26 10 18 10 18 4 20 4 20 22 28 22 28 1 20 1 20 2 22 2 22 19 29 19 29 21 30 21 30 16 29 16 29 18 30 18 -179.152 1.1202 179.4578 60.8368 -61.8964 -120.3678 120.3153 -0.2202 60.2126 -59.1042 -179.6397 -179.9195 0.2572 -0.4891 179.6875 179.7953 0.0547 -0.2189 180.0405 179.9821 -0.1877 -0.0041 179.8261 -130.1631 50.874 -3.715 177.322 115.2659 -63.6971 130.0445 -50.9322 3.7027 -177.274 -115.1022 63.9211 -179.6508 0.0917 -56.4801 123.2624 56.8618 -123.3957 2.4917 -178.3291 -178.4855 0.6937 178.5323 -1.466 -0.3081 179.6937 -2.425 178.4337 178.4816 -0.6597 -178.7066 1.3145 0.2139 -179.765 -0.0474 178.9604 -179.0984 -0.0906 179.7145 -0.5437 -1.3143 178.4275 0.5565 -179.5657 -178.3544 1.5233 179.7705 -0.2229 -0.2311 179.7755 -179.7098 0.33 0.2697 -179.6906 179.7688 -0.0898 0.0477 -179.8109 -0.0382 179.8401 -179.9152 -0.0369 -179.6418 0.2224 0.3517 -179.7842 179.6185 -0.2624 -0.4214 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 0 306.1796063999998 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1.06626 0.99793 0.33471 0.26293 0.10711 1.17422 0.81362 0.72818 0.62003 0.90262 0.90396 0.82548 0.17098 0.08987 0.01669 1.17431 0.81364 0.75339 0.38869 0.88743 0.93368 0.79415 -0.17030 -0.31238 0.22509 1.17430 0.81364 0.75159 0.39486 0.93948 0.88069 0.79922 -0.20267 -0.19600 0.22321 1.17419 0.81364 0.74798 0.44849 0.92385 0.92275 0.82491 -0.09952 0.01351 0.22005 1.17427 0.81366 0.75498 0.42480 0.90862 0.94573 0.79253 -0.07651 -0.13474 0.20927 1.17444 0.81397 0.78861 0.22240 0.79612 0.82041 0.90939 0.12172 0.10549 0.11352 1.17421 0.81400 0.74168 0.57946 0.90998 0.96054 0.81104 0.22124 0.22885 0.24229 1.17424 0.81397 0.74481 0.58014 0.95910 0.91922 0.79415 0.20774 0.19851 0.23778 1.17431 0.81377 0.77231 0.26615 0.95923 0.80306 0.82902 -0.12385 0.01547 0.18648 1.17438 0.81432 0.79099 0.08733 0.83029 0.84974 0.86319 0.13380 0.12979 0.16868 1.17431 0.81397 0.75168 0.54618 0.94935 0.93726 0.75893 0.14234 0.05696 0.22657 1.17440 0.81391 0.77887 0.27502 0.86569 0.82171 0.84006 -0.06971 -0.00741 0.18009 1.17420 0.81404 0.74051 0.56420 0.94881 0.90346 0.82994 0.17929 0.13939 0.29962 1.17441 0.81398 0.78069 0.26656 0.76578 0.91909 0.84548 -0.01848 -0.06517 0.18573 1.17432 0.81409 0.74949 0.55025 0.91028 0.94981 0.78112 0.03132 0.18214 0.25399 1.17427 0.81427 0.74877 0.68413 0.70169 0.98814 0.97826 0.05073 0.23691 0.18047 0.48610 0.18644 0.51412 0.20218 0.51454 0.20248 0.48210 0.15666 0.51575 0.19525 0.51347 0.21623 0.51413 0.22914 0.51549 0.22839 0.51547 0.25127 0.51572 0.25373 -4.2586 2.5003 -1.0044 5.0394 -120.3268 -132.1086 -138.1240 -11.8016 6.1556 -7.5276 9.8596 -1.9221 -7.9375 -11.8016 6.1556 -7.5276 -103.2405 46.5602 -24.9928 -34.6583 53.0346 27.8633 -5.6909 6.0138 40.3315 -30.9151 -4193.4361 -3408.5005 -566.5684 -254.5474 108.1344 36.1778 -157.4720 -21.1868 19.1384 -1482.2663 -868.4690 -712.5772 -114.2105 132.3560 50.6973 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 306.1796063999998 AuxInfo=1/0/N:23,22,18,15,14,20,21,19,12,10,9,16,11,13,17,8,2,1,7,6,3,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1/rA:33FFO1OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s9;s10s11;s3s7s8;s9;s10;s4s11;s5s6s7;s12;s1s14;s16s19;s2s15;s18s21;s4;s6;s14;s15;s7;s18;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.673696 0.000000 5.802398 5.823031 0.000000 4.891101 6.801786 5.771522 0.000000 6.945489 6.946556 4.715229 8.261900 0.000000 5.517652 5.520786 3.575492 5.927181 2.382329 0.000000 6.134261 6.144076 2.371954 7.003398 2.393230 2.240195 0.000000 5.049574 5.050886 2.533197 4.803588 3.617591 1.469832 2.370553 0.000000 3.672207 6.054452 3.128132 3.700752 4.687047 2.542758 3.501653 1.536821 0.000000 6.050831 3.675870 3.134647 4.382887 4.687000 2.543506 3.504169 1.535016 2.391631 0.000000 4.191510 5.639171 3.779649 2.395471 5.894290 3.584497 4.645203 2.419021 1.419322 2.350310 0.000000 5.642871 4.190927 3.790655 3.017414 5.903228 3.593923 4.655678 2.428299 2.360224 1.425375 1.473589 0.000000 5.546147 5.555609 1.247096 5.785737 3.563883 2.357528 1.396139 1.578965 2.570284 2.572630 3.510306 3.520510 0.000000 2.418081 7.442743 3.776568 4.271057 4.919327 3.206435 3.932350 2.638192 1.403580 3.769757 2.477201 3.703539 3.275134 0.000000 7.438043 2.417248 3.792357 5.472319 4.929151 3.213945 3.946238 2.639081 3.768893 1.400958 3.688883 2.470341 3.285193 5.118468 0.000000 3.700748 6.790347 4.841031 1.396921 7.095231 4.836217 5.873622 3.760482 2.451274 3.743421 1.418363 2.633372 4.733933 2.876367 5.033779 0.000000 6.158956 6.161189 3.572610 7.125467 1.251150 1.388265 1.433485 2.403634 3.551804 3.551831 4.736640 4.745914 2.369516 3.951496 3.960717 5.976395 0.000000 6.785955 3.711294 4.853948 3.102783 7.102143 4.842833 5.883304 3.765636 3.746346 2.458973 2.631569 1.412115 4.742973 5.042018 2.873969 3.343550 5.983416 0.000000 1.409099 8.295712 4.805901 3.739369 6.290452 4.526181 5.303481 3.857502 2.379475 4.709189 2.782629 4.235244 4.527897 1.405427 6.106845 2.428107 5.350283 5.385171 0.000000 2.404980 8.062384 5.287263 2.487222 7.268012 5.225524 6.153241 4.332389 2.810008 4.746339 2.447030 3.872870 5.158116 2.486212 6.118577 1.418123 6.236620 4.739215 1.407014 0.000000 8.298192 1.409637 4.830564 5.466396 6.303104 4.538521 5.322301 3.866307 4.716885 2.389005 4.231893 2.781354 4.544868 6.116680 1.409418 5.387307 5.363304 2.431891 6.910824 6.653122 0.000000 8.054189 2.418813 5.301790 4.495328 7.272633 5.228924 6.162254 4.332684 4.744549 2.812555 3.863938 2.435220 5.165530 6.120854 2.481881 4.734937 6.241035 1.414897 6.645558 6.111291 1.407010 0.000000 5.126586 8.187788 6.994157 1.469780 9.529326 7.234933 8.288133 6.154205 4.905349 5.842047 3.738854 4.486839 7.079355 5.172809 6.941118 2.454377 8.417463 4.477269 4.285881 2.880272 6.884409 5.825069 0.000000 5.694085 5.684144 4.542712 6.013974 2.715227 1.018274 3.216346 2.203186 2.955565 2.950684 3.830430 3.836090 3.350398 3.552031 3.548054 4.984267 2.111766 4.985218 4.736023 5.368457 4.736326 5.362748 7.282198 0.000000 2.655595 7.979898 3.909628 5.363758 4.340284 3.134269 3.574270 2.955089 2.201486 4.340275 3.480614 4.559641 3.287085 1.092716 5.582459 3.968763 3.539065 5.946770 2.179125 3.467619 6.728383 6.913708 6.236623 3.534320 0.000000 7.978738 2.645414 3.926288 6.494065 4.352728 3.143502 3.590954 2.956380 4.341368 2.197844 4.546386 3.476801 3.297986 5.582947 1.093890 5.940048 3.550590 3.967464 6.720063 6.913070 2.179211 3.463531 7.963481 3.530628 5.855515 0.000000 6.765576 6.779355 2.735992 7.885211 2.711695 3.212110 1.020375 3.364227 4.421403 4.424974 5.566113 5.576909 2.144506 4.717938 4.734874 6.752256 2.154538 6.763403 6.054515 6.964944 6.076532 6.976971 9.142106 4.148042 4.237191 4.257645 0.000000 6.834989 4.600682 5.595582 2.488241 8.039327 5.719425 6.790040 4.604009 4.269617 3.450132 2.943264 2.176777 5.586295 5.418234 3.965801 3.172544 6.906905 1.091868 5.483557 4.583304 3.429390 2.185755 3.691884 5.812911 6.416892 5.059330 7.671685 0.000000 2.596781 8.993334 6.265815 2.801642 8.294125 6.292182 7.204144 5.424594 3.900884 5.791093 3.456242 4.818307 6.211628 3.451453 7.144435 2.208136 7.292591 5.519784 2.157461 1.092241 7.587937 6.924686 2.599766 6.389695 4.334017 7.972472 7.986475 5.184380 0.000000 8.976367 2.629809 6.283115 5.026118 8.305840 6.299248 7.218938 5.426239 5.785593 3.905548 4.803544 3.439588 6.222337 7.142414 3.455933 5.505265 7.302788 2.194677 7.573064 6.914293 2.165287 1.093725 6.217522 6.386838 7.970442 4.340829 8.005608 2.546381 7.639110 0.000000 6.225048 8.212440 7.653284 2.051500 10.302930 7.960827 9.035581 6.849859 5.732591 6.320333 4.446753 4.906422 7.786176 6.153140 7.271600 3.326918 9.175241 4.572169 5.350118 3.951522 7.000535 5.797518 1.099246 7.986717 7.233186 8.337505 9.896227 3.612264 3.693198 5.997084 0.000000 4.888782 8.780902 6.917427 2.132357 9.797646 7.586570 8.385629 6.430388 5.115296 6.269519 4.093020 4.980054 7.149938 5.210184 7.426176 2.771468 8.662028 5.099593 4.208783 2.864742 7.458658 6.458007 1.106129 7.750421 6.226087 8.414956 9.164477 4.380652 2.398638 6.890754 1.804463 0.000000 4.885290 8.757835 7.573472 2.133273 9.627802 7.374317 8.618482 6.462000 5.133511 6.277660 4.107361 4.986344 7.512392 5.223301 7.422856 2.779964 8.593349 5.091505 4.213271 2.865549 7.443495 6.440128 1.106328 7.296792 6.239847 8.412823 9.504230 4.370722 2.385899 6.864917 1.804561 1.813005 0.000000 0.3002690 0.2375395 0.1463683 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= 241 241 242 242 242 MxSgAt= 33 MxSgA2= 33. 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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 33 33 33 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= 12561 NPrTT= 66216 LenC2= 10956 LenP2D= 35718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.43D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 241 241 242 242 242 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1148.82522280912 -1148.62150980982 0.203712999298 -1149.10078276485 -0.479272955024 -1149.17417867973 -0.073395914887 -1149.20579820486 -0.031619525128 -1149.21169719977 -0.005898994908 -1149.21273842163 -0.001041221861 -1149.21276320486 -0.000024783229 -1149.21277381278 -0.000010607920 -1149.21278371077 -0.000009897990 -1149.21278320067 0.000000510096 -1149.21278413050 -0.000000929824 -1149.21278417125 -0.000000040750 -1149.21278421707 -0.000000045822 -1149.21278421941 -0.000000002340 -1149.21278421954 -0.000000000131 -1149.21278421957 -0.000000000035 -1149.21278421957 0.000000000001 -1149.21278422 18 1.145600875719e+03 -6.496978652004e+03 2.299406435318e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326616. IVT= 209116 IEndB= 209116 NGot= 939524096 MDV= 447103981 LenX= 447103981 LenY= 447041040 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.67544297e+00 9.83702009e-01 -3.95157791e-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 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.031916510 -0.035347144 0.000324681 0.043542194 0.022850306 -0.000029196 -0.006563862 0.008375369 0.041196996 0.017818138 0.030657963 -0.000507439 0.025169025 -0.031387387 -0.025261292 0.009252063 -0.012272771 -0.003871493 0.001518152 -0.001750886 0.018417032 -0.005477883 0.007734302 -0.013975509 -0.010948918 0.009119016 0.003589222 -0.005152919 0.006262006 0.003727681 0.015466678 0.000786347 0.000206663 -0.000945004 -0.006779555 0.000538004 -0.000863356 0.000726356 0.002523515 0.007916647 -0.016652442 0.000008010 0.009605913 -0.010519290 -0.000014604 -0.018465534 -0.019648841 0.000205461 -0.014385121 0.017758070 -0.025817447 -0.000378337 0.013298696 -0.000471937 0.030580822 0.041850621 -0.000534801 -0.013849618 -0.027596788 0.000265411 -0.044235003 -0.013605682 -0.000386210 0.007487149 0.011969123 -0.000177543 -0.014887883 0.017366816 -0.000348485 0.001435658 -0.001670552 -0.001400209 0.001112507 -0.007305474 0.000133956 0.007315171 -0.002775642 0.000121972 0.002894251 -0.003536425 0.001460775 -0.006091266 0.000834673 0.000094220 -0.004187569 0.003518340 -0.000085517 0.002471913 0.005684330 -0.000044460 0.003258105 0.005419479 -0.000040226 -0.004242183 -0.006594298 0.003639377 -0.004253421 -0.006768639 -0.003486610 0.044235003 0.014587271 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1149.23804222430 -1149.23816262800 -0.000120403696 -1149.23815147080 0.000011157193 -1149.23816405833 -0.000012587527 -1149.23821469969 -0.000050641359 -1149.23821471618 -0.000000016486 -1149.23821502028 -0.000000304103 -1149.23821509202 -0.000000071736 -1149.23821514397 -0.000000051949 -1149.23821514483 -0.000000000861 -1149.23821514493 -0.000000000099 -1149.23821514491 0.000000000016 -1149.23821514495 -0.000000000045 -1149.23821514 13 1.144040206243e+03 -6.438837339663e+03 2.271375633980e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=500326616. IVT= 209116 IEndB= 209116 NGot= 939524096 MDV= 447103981 LenX= 447103981 LenY= 447041040 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 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 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0.89616 0.93289 0.78792 -0.09226 -0.13640 0.21122 1.17455 0.81404 0.78691 0.26175 0.78052 0.80191 0.89361 0.12253 0.10911 0.09913 1.17425 0.81404 0.74151 0.59167 0.89918 0.95471 0.80769 0.19096 0.22104 0.24059 1.17428 0.81400 0.74470 0.59471 0.95249 0.90943 0.78873 0.20182 0.17771 0.23697 1.17442 0.81380 0.77009 0.33973 0.93880 0.78566 0.81630 -0.10481 0.00364 0.19865 1.17447 0.81435 0.79136 0.11868 0.82073 0.83970 0.83943 0.12920 0.12002 0.17259 1.17436 0.81400 0.75192 0.56298 0.94399 0.92180 0.75115 0.13915 0.05543 0.23112 1.17453 0.81391 0.77942 0.33244 0.85466 0.79180 0.83590 -0.10160 -0.04412 0.19034 1.17424 0.81409 0.74030 0.56981 0.94476 0.89110 0.82808 0.17163 0.12372 0.28880 1.17453 0.81396 0.78069 0.32510 0.74112 0.90401 0.83781 -0.03047 -0.08860 0.19504 1.17435 0.81411 0.74968 0.56191 0.90171 0.94812 0.77801 0.03867 0.16799 0.25107 1.17435 0.81429 0.74912 0.69194 0.69214 0.97125 0.97062 0.05750 0.22208 0.18484 0.48521 0.18678 0.50797 0.20653 0.50840 0.20843 0.48106 0.16452 0.51120 0.20231 0.50805 0.22259 0.50906 0.23259 0.51221 0.23831 0.51092 0.25693 0.51123 0.26010 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 F F O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H -0.199647 -0.200822 -0.169957 -0.274278 -0.217732 -0.405519 -0.402300 -0.211403 0.429742 0.375756 0.024886 0.193684 0.155945 -0.635637 -0.594848 0.263719 0.179467 -0.345913 0.372721 -0.546517 0.346811 -0.385616 -0.528144 0.328011 0.285509 0.283173 0.354418 0.286487 0.269364 0.258357 0.249471 0.232144 0.228667 0.00000 -1.76331538e+00 1.10380949e+00 -4.47353618e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4819 2.8056 -1.1371 5.4085 -123.0364 -133.8693 -137.5835 -14.2762 4.8913 -6.2481 8.4600 -2.3729 -6.0871 -14.2762 4.8913 -6.2481 -115.4497 65.5327 -23.0111 -44.9422 64.5757 33.1111 1.2535 0.4529 41.9618 -28.7878 -4314.0509 -3575.0424 -575.7905 -275.5379 94.5259 29.1161 -147.0123 -22.1219 18.7573 -1577.7676 -874.3766 -723.1637 -110.1789 127.9702 34.3071 0 -1149.2382151 5.928E-9 1.259E-4 6.2898154,-1.7641985,-4.5256169,-10.6140282,3.6365935,-4.6453009 C01 [X(C16H10F2N2O3)] -1.7633154 1.1038095 -0.4473536 @ 0.000126933 0.000156708 0.000001581 -0.000139597 -0.000085766 0.000006203 0.000148548 0.000108927 0.000211259 -0.000097130 -0.000007349 -0.000011876 0.000286882 -0.000120735 -0.000198025 0.000077265 0.000062494 0.000041142 0.000284598 0.000035549 -0.000168408 0.000160066 0.000137711 -0.000173738 -0.000167671 0.000012813 0.000057358 -0.000024546 0.000125785 0.000012408 0.000144229 0.000008395 -0.000013875 -0.000047764 -0.000042692 -0.000004390 -0.000526098 -0.000161335 0.000094387 0.000162149 -0.000000973 0.000011595 -0.000063634 -0.000107237 0.000024855 -0.000217158 0.000092424 -0.000001560 -0.000406929 -0.000150526 0.000111518 0.000049400 0.000071898 0.000007761 -0.000249829 -0.000164057 -0.000011590 0.000032102 -0.000164687 0.000002557 0.000239052 0.000217180 -0.000009624 -0.000021194 -0.000037005 0.000004756 0.000325201 0.000114595 0.000005123 0.000067612 -0.000039423 -0.000018516 -0.000001024 -0.000027252 -0.000002190 0.000037239 -0.000017763 -0.000005461 0.000026218 0.000027085 0.000039655 -0.000023104 0.000006971 -0.000004937 -0.000027939 0.000071262 -0.000002192 0.000002361 0.000029723 0.000001860 0.000015867 -0.000007619 0.000000495 -0.000088520 -0.000071931 0.000018363 -0.000083585 -0.000073172 -0.000026494 306.1796063999998 AuxInfo=1/0/N:23,22,18,15,14,20,21,19,12,10,9,16,11,13,17,8,2,1,7,6,3,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1/rA:33FFO1OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s9;s10s11;s3s7s8;s9;s10;s4s11;s5s6s7;s12;s1s14;s16s19;s2s15;s18s21;s4;s6;s14;s15;s7;s18;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000159501 EM64L-G09RevD.01 1-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 93 C1[X(C16H10F2N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 306.1796063999998 0 1 AuxInfo=1/0/N:23,22,18,15,14,20,21,19,12,10,9,16,11,13,17,8,2,1,7,6,3,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1/rA:33FFO1OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s9;s10s11;s3s7s8;s9;s10;s4s11;s5s6s7;s12;s1s14;s16s19;s2s15;s18s21;s4;s6;s14;s15;s7;s18;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8046.inp" -scrdir="/scratch/" chk=000159501-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000159501 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 19 19 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 0 0 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000499 0.000131 0.014135 0.004147 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.088251e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1874.1833505097 250 592 250 81 81 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 33 33 33 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 0 306.1796063999998 AuxInfo=1/0/N:23,22,18,15,14,20,21,19,12,10,9,16,11,13,17,8,2,1,7,6,3,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1/rA:33FFO1OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s9;s10s11;s3s7s8;s9;s10;s4s11;s5s6s7;s12;s1s14;s16s19;s2s15;s18s21;s4;s6;s14;s15;s7;s18;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.673696 0.000000 5.802398 5.823031 0.000000 4.891101 6.801786 5.771522 0.000000 6.945489 6.946556 4.715229 8.261900 0.000000 5.517652 5.520785 3.575491 5.927182 2.382329 0.000000 6.134262 6.144076 2.371954 7.003399 2.393230 2.240194 0.000000 5.049573 5.050886 2.533197 4.803589 3.617591 1.469832 2.370552 0.000000 3.672206 6.054452 3.128132 3.700753 4.687047 2.542759 3.501654 1.536822 0.000000 6.050830 3.675870 3.134646 4.382888 4.687000 2.543507 3.504169 1.535016 2.391632 0.000000 4.191510 5.639171 3.779649 2.395471 5.894291 3.584497 4.645204 2.419021 1.419322 2.350310 0.000000 5.642870 4.190927 3.790655 3.017414 5.903227 3.593922 4.655678 2.428299 2.360224 1.425375 1.473589 0.000000 5.546147 5.555609 1.247095 5.785737 3.563883 2.357528 1.396140 1.578964 2.570284 2.572629 3.510306 3.520509 0.000000 2.418081 7.442742 3.776568 4.271057 4.919327 3.206434 3.932351 2.638191 1.403579 3.769757 2.477201 3.703538 3.275134 0.000000 7.438043 2.417248 3.792357 5.472320 4.929151 3.213945 3.946238 2.639082 3.768894 1.400959 3.688884 2.470342 3.285193 5.118468 0.000000 3.700747 6.790347 4.841031 1.396922 7.095231 4.836218 5.873622 3.760482 2.451274 3.743421 1.418363 2.633372 4.733933 2.876367 5.033780 0.000000 6.158955 6.161188 3.572610 7.125466 1.251151 1.388264 1.433486 2.403633 3.551804 3.551831 4.736639 4.745913 2.369516 3.951495 3.960718 5.976394 0.000000 6.785955 3.711294 4.853948 3.102784 7.102142 4.842832 5.883303 3.765636 3.746346 2.458972 2.631569 1.412115 4.742973 5.042018 2.873968 3.343550 5.983415 0.000000 1.409098 8.295712 4.805901 3.739369 6.290452 4.526182 5.303482 3.857503 2.379475 4.709189 2.782629 4.235244 4.527897 1.405428 6.106846 2.428106 5.350283 5.385171 0.000000 2.404980 8.062383 5.287263 2.487222 7.268012 5.225524 6.153241 4.332389 2.810008 4.746339 2.447029 3.872870 5.158116 2.486212 6.118577 1.418122 6.236620 4.739215 1.407013 0.000000 8.298192 1.409636 4.830563 5.466397 6.303104 4.538521 5.322301 3.866308 4.716886 2.389005 4.231894 2.781354 4.544868 6.116679 1.409418 5.387308 5.363304 2.431891 6.910824 6.653122 0.000000 8.054189 2.418813 5.301790 4.495328 7.272634 5.228924 6.162254 4.332685 4.744549 2.812555 3.863938 2.435220 5.165530 6.120853 2.481882 4.734937 6.241035 1.414897 6.645558 6.111290 1.407010 0.000000 5.126585 8.187788 6.994157 1.469780 9.529326 7.234933 8.288133 6.154205 4.905348 5.842047 3.738854 4.486839 7.079354 5.172809 6.941118 2.454377 8.417462 4.477269 4.285880 2.880272 6.884409 5.825069 0.000000 5.694086 5.684144 4.542712 6.013975 2.715227 1.018275 3.216347 2.203186 2.955566 2.950684 3.830431 3.836090 3.350398 3.552031 3.548054 4.984267 2.111766 4.985218 4.736024 5.368458 4.736326 5.362748 7.282198 0.000000 2.655595 7.979898 3.909628 5.363758 4.340284 3.134269 3.574271 2.955089 2.201486 4.340275 3.480614 4.559641 3.287085 1.092717 5.582460 3.968763 3.539065 5.946769 2.179125 3.467619 6.728383 6.913708 6.236623 3.534321 0.000000 7.978737 2.645414 3.926287 6.494065 4.352728 3.143501 3.590953 2.956379 4.341368 2.197843 4.546385 3.476801 3.297985 5.582946 1.093889 5.940048 3.550590 3.967463 6.720063 6.913069 2.179211 3.463531 7.963481 3.530628 5.855514 0.000000 6.765576 6.779355 2.735991 7.885211 2.711695 3.212109 1.020375 3.364226 4.421403 4.424973 5.566113 5.576909 2.144506 4.717937 4.734874 6.752256 2.154538 6.763402 6.054515 6.964944 6.076532 6.976971 9.142105 4.148042 4.237191 4.257644 0.000000 6.834988 4.600681 5.595581 2.488242 8.039327 5.719424 6.790039 4.604009 4.269617 3.450132 2.943264 2.176777 5.586294 5.418233 3.965801 3.172544 6.906904 1.091869 5.483556 4.583304 3.429390 2.185754 3.691884 5.812911 6.416892 5.059330 7.671684 0.000000 2.596781 8.993333 6.265815 2.801642 8.294126 6.292182 7.204145 5.424594 3.900884 5.791094 3.456242 4.818307 6.211628 3.451454 7.144435 2.208136 7.292591 5.519784 2.157461 1.092242 7.587937 6.924685 2.599765 6.389696 4.334017 7.972472 7.986474 5.184379 0.000000 8.976366 2.629808 6.283113 5.026118 8.305839 6.299248 7.218937 5.426239 5.785594 3.905548 4.803543 3.439588 6.222336 7.142413 3.455932 5.505264 7.302787 2.194677 7.573064 6.914292 2.165287 1.093725 6.217521 6.386837 7.970441 4.340829 8.005607 2.546381 7.639109 0.000000 6.225048 8.212440 7.653284 2.051500 10.302930 7.960828 9.035581 6.849860 5.732592 6.320333 4.446753 4.906423 7.786176 6.153140 7.271601 3.326918 9.175241 4.572170 5.350118 3.951522 7.000535 5.797517 1.099247 7.986718 7.233186 8.337505 9.896227 3.612265 3.693198 5.997084 0.000000 4.888781 8.780901 6.917426 2.132357 9.797645 7.586570 8.385629 6.430388 5.115296 6.269519 4.093019 4.980054 7.149937 5.210184 7.426176 2.771467 8.662027 5.099593 4.208782 2.864741 7.458658 6.458006 1.106129 7.750421 6.226087 8.414955 9.164476 4.380652 2.398638 6.890754 1.804464 0.000000 4.885289 8.757834 7.573472 2.133272 9.627802 7.374317 8.618483 6.462000 5.133511 6.277660 4.107361 4.986345 7.512392 5.223301 7.422857 2.779964 8.593348 5.091506 4.213271 2.865548 7.443495 6.440127 1.106328 7.296793 6.239847 8.412822 9.504230 4.370722 2.385898 6.864917 1.804561 1.813005 0.000000 C16H10F2N2O3 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 0 306.1796063999998 AuxInfo=1/0/N:23,22,18,15,14,20,21,19,12,10,9,16,11,13,17,8,2,1,7,6,3,5,4/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,21.1,22.1/rA:33FFO1OO1NNCC3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHH/rB:;;;;;;s6;s8;s8;s9;s10s11;s3s7s8;s9;s10;s4s11;s5s6s7;s12;s1s14;s16s19;s2s15;s18s21;s4;s6;s14;s15;s7;s18;s20;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3002690 0.2375395 0.1463683 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= 12561 NPrTT= 66216 LenC2= 10956 LenP2D= 35718. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 250 RedAO= T EigKep= 2.43D-04 NBF= 250 NBsUse= 250 1.00D-06 EigRej= -1.00D+00 NBFU= 250 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= 242 242 242 242 242 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 0 1 -1148.86343311061 -1148.55942256525 0.304010545368 -1149.11608563465 -0.556663069400 -1149.21009257979 -0.094006945145 -1149.23086499038 -0.020772410587 -1149.23703563250 -0.006170642124 -1149.23815650757 -0.001120875071 -1149.23818497657 -0.000028468998 -1149.23819716681 -0.000012190239 -1149.23823046796 -0.000033301151 -1149.23822929149 0.000001176469 -1149.23823109648 -0.000001804986 -1149.23823108290 0.000000013579 -1149.23823117936 -0.000000096462 -1149.23823118180 -0.000000002439 -1149.23823118206 -0.000000000259 -1149.23823118207 -0.000000000014 -1149.23823118213 -0.000000000060 -1149.23823118 18 1.144040016123e+03 -6.438837103110e+03 2.271375505295e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=500327024. IVT= 209524 IEndB= 209524 NGot= 939524096 MDV= 447103573 LenX= 447103573 LenY= 447040632 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= 31375 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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= 939523512 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=500127507. 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= 31375 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.37D-14 1.00D-09 XBig12= 5.77D+02 1.28D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.37D-14 1.00D-09 XBig12= 1.60D+02 2.50D+00. 99 vectors produced by pass 2 Test12= 1.37D-14 1.00D-09 XBig12= 9.68D-01 8.94D-02. 99 vectors produced by pass 3 Test12= 1.37D-14 1.00D-09 XBig12= 8.07D-04 2.32D-03. 93 vectors produced by pass 4 Test12= 1.37D-14 1.00D-09 XBig12= 3.03D-07 5.10D-05. 28 vectors produced by pass 5 Test12= 1.37D-14 1.00D-09 XBig12= 4.40D-11 4.64D-07. 3 vectors produced by pass 6 Test12= 1.37D-14 1.00D-09 XBig12= 7.89D-15 8.29D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 520 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 201.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 252.193 -1.746 241.451 -5.523 5.762 111.160 480.802 1.933 493.360 -23.560 25.958 206.748 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3320.900S Fri Sep 1 17:35:11 2017 -24.28710 -24.28133 -18.82241 -18.77589 -18.76472 -14.06778 -14.05598 -10.05888 -10.04314 -10.01008 -10.00261 -10.00126 -9.99845 -9.97346 -9.94801 -9.94351 -9.93994 -9.93894 -9.93705 -9.93454 -9.93278 -9.93102 -9.92871 -1.11567 -1.10963 -1.00574 -0.99795 -0.98068 -0.91859 -0.85770 -0.82992 -0.80205 -0.75729 -0.72818 -0.71009 -0.68341 -0.67528 -0.65764 -0.61942 -0.60650 -0.58956 -0.56916 -0.56022 -0.54956 -0.51165 -0.49965 -0.48791 -0.48122 -0.47763 -0.46867 -0.45672 -0.44977 -0.43938 -0.43795 -0.42291 -0.42036 -0.40600 -0.40365 -0.40122 -0.40058 -0.39406 -0.38346 -0.38089 -0.36939 -0.36781 -0.36312 -0.35183 -0.34802 -0.33299 -0.33139 -0.31922 -0.30631 -0.30146 -0.26778 -0.26647 -0.26252 -0.25323 -0.24417 -0.23442 -0.23142 -0.20610 -0.08707 -0.07672 -0.07238 -0.05377 -0.02210 -0.00322 0.01524 0.03323 0.03902 0.04314 0.05697 0.06653 0.07027 0.09219 0.09739 0.10468 0.11416 0.11451 0.12038 0.12827 0.14126 0.14456 0.14614 0.14870 0.15681 0.15946 0.17288 0.18305 0.18780 0.19669 0.20158 0.20767 0.21164 0.22217 0.23668 0.24191 0.24775 0.25304 0.25512 0.26080 0.26154 0.26406 0.27908 0.28753 0.29142 0.29423 0.30091 0.31063 0.31209 0.32849 0.33012 0.33734 0.34537 0.35234 0.35564 0.35684 0.36442 0.36722 0.37349 0.38040 0.38308 0.38968 0.39710 0.39847 0.40273 0.41272 0.42574 0.43177 0.44046 0.45257 0.46013 0.46460 0.47991 0.48943 0.49697 0.50397 0.51694 0.52510 0.53765 0.54270 0.54979 0.55781 0.56515 0.57047 0.57712 0.59417 0.60858 0.63838 0.64115 0.65763 0.67540 0.68414 0.69479 0.72394 0.74941 0.75818 0.77877 0.78596 0.79136 0.80063 0.80628 0.81055 0.81888 0.83159 0.84893 0.85863 0.87502 0.88304 0.88917 0.89524 0.90041 0.90682 0.91790 0.92775 0.93579 0.96164 0.96778 0.97523 0.98902 1.00740 1.03016 1.03337 1.03453 1.04709 1.10762 1.11474 1.12550 1.13978 1.16153 1.18785 1.20498 1.22153 1.23801 1.25499 1.28468 1.30184 1.34747 1.38400 1.42338 1.43528 1.47867 1.62849 1.70938 1.76324 1.92206 1.94103 22.22728 22.38164 22.39969 22.44731 22.48366 22.49369 22.54568 22.57430 22.60576 22.65080 22.66403 22.69409 22.71590 22.72385 22.78483 22.80216 31.43110 31.50611 41.51520 41.53171 41.53268 52.97916 52.98608 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 F F O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H -0.199650 -0.200823 -0.169968 -0.274264 -0.217750 -0.405454 -0.402327 -0.211698 0.429737 0.375872 0.024990 0.193528 0.156096 -0.635531 -0.594816 0.263526 0.179527 -0.345919 0.372750 -0.546502 0.346783 -0.385602 -0.528091 0.328017 0.285510 0.283174 0.354414 0.286462 0.269384 0.258363 0.249461 0.232138 0.228665 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 F F O O O N N C C C C C C C C C C C C C C C C -0.199650 -0.200823 -0.169968 -0.274264 -0.217750 -0.077436 -0.047912 -0.211698 0.429737 0.375872 0.024990 0.193528 0.156096 -0.350021 -0.311642 0.263526 0.179527 -0.059457 0.372750 -0.277119 0.346783 -0.127239 0.182172 0.00000 -1.81035210e+00 1.02399660e+00 -4.49269791e-01 2.52193169e+02 -1.74607184e+00 2.41450839e+02 -5.52305932e+00 5.76229046e+00 1.11160415e+02 -5.8561 -3.2619 -0.0009 -0.0009 -0.0005 2.0039 34.4706 45.6391 62.9503 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.4114 45.6256 62.9442 80.2685 90.0938 119.7902 128.4309 151.9862 191.9309 193.5656 202.6802 246.4957 252.4212 263.0461 271.5097 291.5177 307.6421 338.0232 380.2084 394.2552 411.3249 457.0386 464.4892 504.2352 506.7665 524.3074 528.2974 568.2276 599.0473 602.1835 607.9439 623.9476 642.0842 655.7811 666.2567 702.2279 706.6381 724.1293 758.5518 779.6734 797.1930 833.8640 839.3787 845.1271 870.7703 884.2966 917.8835 963.7756 964.9582 981.7393 991.8856 998.4026 1052.8711 1084.3985 1112.3020 1113.2149 1125.9975 1148.4043 1157.5268 1178.8130 1198.9950 1211.9346 1253.8633 1269.5486 1296.8159 1306.9855 1314.7683 1362.1905 1377.9141 1388.5331 1429.7322 1441.1114 1443.1698 1458.6535 1468.8244 1472.8275 1496.6844 1601.3426 1608.0041 1618.0162 1618.4782 1690.5960 1725.7296 2972.1292 3066.1755 3134.7920 3163.9742 3170.4312 3175.9800 3189.3829 3192.3466 3586.1674 3605.5913 6.8444 11.3213 7.6130 5.3129 5.9755 6.2301 4.9412 7.9383 3.1450 2.6860 4.2385 6.3614 6.9426 2.1602 5.6662 6.8393 8.7805 8.1480 6.2239 7.7258 5.1825 2.9950 5.2377 10.1224 1.3692 4.8868 5.6812 3.8745 6.1845 4.0759 6.6334 2.8878 4.4076 2.2846 2.8744 5.9970 5.3679 6.8054 4.3669 5.5381 3.5879 3.9879 1.6484 1.7421 1.7546 1.5679 8.1915 1.4750 3.4835 3.4199 5.7835 5.1941 7.3285 2.6244 1.6461 1.2704 1.6119 2.6633 1.4251 5.8773 1.8675 2.3240 1.9175 2.9371 6.1474 3.6046 2.2069 1.7500 5.4535 5.8961 2.0638 4.0905 2.0568 2.5617 1.0503 1.1595 4.5413 8.4862 7.5176 9.6449 7.6256 8.7330 9.8072 1.0323 1.1047 1.1005 1.0935 1.0898 1.0938 1.0916 1.0966 1.0802 1.0804 0.0048 0.0139 0.0178 0.0202 0.0286 0.0527 0.0480 0.1080 0.0683 0.0593 0.1026 0.2277 0.2606 0.0881 0.2461 0.3424 0.4896 0.5485 0.5301 0.7075 0.5166 0.3686 0.6658 1.5164 0.2072 0.7915 0.9342 0.7371 1.3076 0.8708 1.4445 0.6624 1.0706 0.5789 0.7518 1.7424 1.5792 2.1025 1.4805 1.9835 1.3434 1.6337 0.6843 0.7331 0.7839 0.7224 4.0662 0.8072 1.9111 1.9420 3.3525 3.0505 4.7865 1.8182 1.1999 0.9276 1.2041 2.0695 1.1250 4.8119 1.5818 2.0111 1.7762 2.7891 6.0912 3.6278 2.2477 1.9133 6.1005 6.6977 2.4856 5.0052 2.5239 3.2113 1.3351 1.4819 5.9936 12.8213 11.4527 14.8769 11.7690 14.7059 17.2085 5.3726 6.1193 6.3720 6.4496 6.4540 6.5002 6.5425 6.5844 8.1849 8.2755 0.7338 0.0386 0.4502 0.4660 0.8384 0.1299 5.2489 1.9363 1.7376 1.6734 0.0866 2.2323 1.9339 1.5064 2.1636 1.6226 0.7549 3.4091 3.7553 9.3460 2.5652 10.1510 9.9612 31.7234 72.4701 1.3810 6.5143 7.5196 5.1666 8.4034 0.3330 18.8149 11.0538 47.2031 58.5305 8.2744 25.2179 63.5396 22.4232 21.9941 11.5303 15.8736 4.1806 41.2470 33.6986 22.2758 27.6580 0.6311 5.6101 30.1971 27.7726 16.2807 75.3923 16.8207 47.0579 2.1077 10.1871 14.8961 8.4746 150.1555 26.5863 33.5939 43.3354 50.5761 110.2511 247.5192 55.5060 9.9998 5.0189 2.8690 7.0131 135.9745 52.0327 99.8213 15.0217 25.4880 5.6481 16.8054 101.6636 92.3389 14.7026 574.1613 422.3386 64.7093 36.0855 14.4238 1.0538 2.8337 0.9246 1.0085 2.4058 92.0309 48.0653 9 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.01 0.00 0.25 0.00 0.00 0.16 0.13 -0.10 0.01 -0.01 0.01 -0.20 -0.06 0.06 -0.19 -0.06 0.04 -0.03 0.05 -0.03 -0.11 -0.01 0.00 0.04 -0.01 0.00 0.08 -0.01 0.00 0.05 -0.01 0.00 -0.01 -0.01 0.00 -0.02 0.07 -0.05 -0.02 -0.01 0.00 0.16 -0.01 0.00 0.11 -0.01 0.01 -0.07 -0.03 0.03 -0.12 -0.01 0.00 -0.05 -0.01 0.00 0.14 -0.01 0.00 0.02 0.00 0.00 0.09 -0.01 0.00 0.01 -0.01 0.02 -0.32 -0.12 0.08 -0.02 -0.01 0.00 0.24 0.00 0.00 0.17 0.09 -0.05 -0.16 -0.01 0.00 -0.11 -0.01 0.01 0.00 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