Gaussian 09 GINC-KIMIK2029 CBGUSER 000097564 EM64L-G09RevD.01 27-Jun-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 225.13500319999986 0 1 AuxInfo=1/0/N:13,14,11,12,8,9,17,16,10,15,7,1,4,6,5,2,3/E:(1,2)(3,4)(5,6)/CRV:10.3,14.2,16.1,17.1/rA:37FO1O1NNN2CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;;s7;s7;s4;s8s10;s9s10;s7;s7;s2s4s5;s5;s1s16;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s4;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25754.inp" -scrdir="/scratch/" chk=000097564.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 000097564 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 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 5 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 16 16 16 17 17 17 15 6 10 15 33 6 15 16 8 9 13 14 11 18 19 12 20 21 11 12 22 23 24 25 26 27 28 29 30 31 32 17 34 35 36 37 1.3605 1.2352 1.2356 1.4455 1.3929 1.0132 1.4912 1.4038 1.4575 1.5447 1.5449 1.5405 1.5413 1.5312 1.0984 1.0973 1.5307 1.0976 1.0977 1.5306 1.5299 1.0973 1.0966 1.0969 1.0972 1.0964 1.0959 1.0958 1.096 1.0937 1.096 1.096 1.5138 1.095 1.096 1.094 1.0934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 15 6 6 15 3 8 8 8 9 9 13 7 7 7 11 11 18 7 7 7 12 12 20 4 4 4 11 11 12 8 8 8 10 10 23 9 9 9 10 10 25 7 7 7 27 27 28 7 7 7 30 30 31 2 2 4 5 5 5 17 17 34 1 1 1 16 16 36 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 33 33 15 16 16 5 9 13 14 13 14 14 11 18 19 18 19 19 12 20 21 20 21 21 11 12 22 12 22 22 10 23 24 23 24 24 10 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 4 5 5 17 34 35 34 35 35 16 36 37 36 37 37 121.9736 117.6305 120.1262 120.1664 118.4603 121.373 113.6083 109.9609 108.9378 110.5286 108.9224 110.59 107.844 113.5543 109.3581 110.2174 108.2786 109.0539 106.0918 113.4715 110.0326 109.5087 108.8625 108.7929 105.886 111.216 110.8552 107.2194 111.8755 107.858 107.5881 112.9242 109.0868 108.9941 108.9948 110.4336 106.1766 112.6452 109.0647 109.2929 110.1433 109.1958 106.2967 111.1685 111.2802 111.1704 107.6278 107.7979 107.6194 112.55 110.9404 110.9327 107.3527 107.3113 107.5202 121.9163 122.7212 115.3624 111.5227 109.9827 108.6805 110.9285 108.8444 106.7314 108.9795 107.6529 108.1381 111.7814 111.19 108.9688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 15 15 15 33 33 33 10 10 33 33 15 16 6 6 16 16 6 6 6 15 15 15 9 9 9 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 8 8 8 9 9 9 14 14 14 8 8 8 9 9 9 13 13 13 7 7 7 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 4 4 4 12 12 12 22 22 22 4 4 4 11 11 11 22 22 22 5 5 5 34 34 34 35 35 35 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 16 10 10 10 10 10 10 15 15 15 15 6 6 15 15 15 15 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 17 11 12 22 11 12 22 2 5 2 5 3 3 2 4 2 4 17 34 35 17 34 35 11 18 19 11 18 19 11 18 19 12 20 21 12 20 21 12 20 21 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 1 36 37 1 36 37 1 36 37 -87.5039 147.355 30.187 86.5335 -38.6075 -155.7755 -0.0007 179.9046 -173.8926 6.0126 -179.9996 -0.1989 179.7922 -0.1122 -0.0026 -179.907 -89.7994 33.7034 150.2103 89.9988 -146.4984 -29.9915 51.6031 -69.4483 174.2907 170.9027 49.8513 -66.4098 -70.7765 168.1722 51.9111 -52.0935 -174.3344 69.6716 -171.4024 66.3566 -49.6373 70.2498 -51.9912 -167.9851 -179.9575 -60.0016 59.945 -60.0133 59.9426 179.8892 60.0471 -179.997 -60.0504 60.815 -178.8749 -59.4366 -61.1954 59.1147 178.5529 179.8014 -59.8885 59.5498 -52.3231 69.0286 -175.4476 69.3321 -169.3162 -53.7924 -175.6497 -54.298 61.2259 53.2056 175.8188 -68.3617 176.0935 -61.2933 54.5262 -68.9579 53.6554 169.4749 -73.408 165.1882 48.9137 51.16 -70.2438 173.4816 169.2889 47.8851 -68.3895 73.2279 -48.7779 -165.1498 -51.5407 -173.5465 70.0817 -169.8304 68.1638 -48.208 59.4524 -59.4142 178.5573 -63.512 177.6214 55.5929 179.346 60.4795 -61.549 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 220 222 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9052 LenP2D= 29440. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.56D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 220 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00229 0.00231 0.00257 0.00506 0.00518 0.00604 0.00689 0.01034 0.01258 0.01585 0.01807 0.01816 0.02270 0.03467 0.03641 0.03741 0.04228 0.04401 0.04607 0.04718 0.04733 0.04763 0.04785 0.04977 0.05260 0.05330 0.05396 0.05406 0.05432 0.05507 0.05639 0.05874 0.05978 0.06140 0.06657 0.07049 0.08208 0.08327 0.08483 0.08524 0.08692 0.08930 0.09418 0.12281 0.12925 0.13087 0.14556 0.14661 0.15569 0.15975 0.15995 0.16000 0.16001 0.16002 0.16034 0.16053 0.16269 0.17466 0.18351 0.18862 0.21786 0.22234 0.23035 0.24290 0.25068 0.26729 0.27229 0.27389 0.28019 0.28443 0.28719 0.28830 0.29062 0.29886 0.31031 0.33818 0.33877 0.33924 0.33962 0.33984 0.34001 0.34007 0.34043 0.34075 0.34102 0.34126 0.34131 0.34131 0.34139 0.34148 0.34307 0.34325 0.34457 0.34673 0.36759 0.37172 0.40163 0.44410 0.45781 0.48662 0.51273 0.52933 0.79950 0.88632 RFO step: Lambda=-7.14653766D-08. 1 2 0.00039276 0.00000017 0.00000014 0.00000010 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 2.76357 2.39202 2.40758 2.80388 2.57715 1.93604 2.65251 2.75697 2.78855 2.94843 2.94856 2.92862 2.93443 2.92119 2.09727 2.09370 2.92748 2.09376 2.10039 2.93415 2.92355 2.08959 2.09267 2.08928 2.09215 2.09041 2.09162 2.09150 2.09112 2.08738 2.09105 2.09068 2.89281 2.08625 2.08699 2.08197 2.08818 2.12530 2.10706 2.05049 2.03319 2.15749 2.09234 2.01884 1.89913 1.90424 1.93291 1.90258 1.93027 1.89433 1.98439 1.89628 1.90840 1.90097 1.91331 1.85603 1.98343 1.91138 1.89170 1.90829 1.91858 1.84534 1.94482 1.91011 1.85844 1.93387 1.89616 1.91889 1.95798 1.92641 1.92906 1.88401 1.90354 1.85963 1.96546 1.92462 1.91303 1.91609 1.88044 1.86074 1.93945 1.94003 1.93649 1.88271 1.88137 1.88130 1.96741 1.93018 1.92791 1.87842 1.87605 1.88067 2.20668 2.07554 2.00093 1.97583 1.85414 1.89556 1.92709 1.89195 1.91874 1.90951 1.87688 1.87255 1.95079 1.91677 1.93514 -1.42493 2.71329 0.63996 1.68788 -0.45708 -2.53041 -0.02285 3.12775 -3.13656 0.01404 3.10796 -0.01423 -3.10846 0.02485 0.01450 -3.13537 -1.93879 0.17899 2.24219 1.22283 -2.94258 -0.87938 0.92763 -1.19214 3.07219 3.00155 0.88179 -1.13707 -1.19760 2.96582 0.94696 -0.91717 -3.05678 1.22117 -2.99214 1.15144 -0.85380 1.20966 -0.92995 -2.93518 -3.12793 -1.03093 1.06231 -1.05616 1.04084 3.13409 1.04745 -3.13873 -1.04549 1.04618 -3.13331 -1.05288 -1.06066 1.04304 3.12347 3.13617 -1.04332 1.03711 -0.95814 1.14367 -3.08676 1.15901 -3.02236 -0.96961 -3.10001 -0.99820 1.05455 0.94387 3.09073 -1.14914 3.08518 -1.05115 0.99217 -1.17958 0.96727 3.01059 -1.20888 2.94809 0.93423 0.92242 -1.20380 3.06553 3.03220 0.90598 -1.10788 1.23465 -0.91697 -2.93680 -0.91681 -3.06843 1.19493 -3.01308 1.11848 -0.90134 1.15346 -0.92337 -3.07876 -0.92270 -2.99954 1.12826 -3.02547 1.18088 -0.97450 -0.00008 -0.00004 0.00011 -0.00002 0.00001 0.00002 0.00000 0.00009 0.00006 0.00000 0.00000 0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00003 0.00000 0.00002 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 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 0.00001 -0.00001 0.00000 -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 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00012 -0.00015 0.00019 -0.00008 0.00002 0.00001 -0.00024 0.00015 0.00024 -0.00001 -0.00001 0.00003 0.00001 0.00006 0.00003 0.00001 0.00007 0.00002 0.00002 0.00003 0.00005 0.00003 0.00003 0.00002 0.00003 0.00002 0.00002 0.00002 0.00002 0.00004 0.00003 0.00002 0.00007 0.00000 0.00000 0.00001 0.00004 0.00004 0.00003 -0.00008 0.00003 0.00003 -0.00006 0.00008 -0.00001 0.00002 -0.00001 0.00002 -0.00005 0.00003 -0.00004 0.00003 -0.00001 0.00003 -0.00002 0.00001 -0.00003 -0.00003 0.00005 -0.00003 0.00004 0.00001 0.00009 -0.00002 0.00000 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0.00002 0.00008 0.00001 0.00002 0.00008 0.00002 -0.00006 0.00000 -0.00006 0.00011 0.00009 0.00009 0.00005 0.00003 0.00003 0.00007 0.00005 0.00005 -0.00079 -0.00088 -0.00083 -0.00052 -0.00062 -0.00057 -0.00066 -0.00075 -0.00071 -0.00013 0.00001 0.00003 -0.00003 0.00003 0.00003 0.00003 0.00012 0.00002 -0.00002 0.00001 0.00002 0.00000 0.00002 0.00001 0.00002 -0.00002 0.00002 0.00002 0.00001 0.00005 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00006 -0.00002 0.00004 0.00004 0.00000 0.00002 -0.00002 0.00002 -0.00001 -0.00001 -0.00007 0.00000 0.00002 -0.00004 0.00004 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 -0.00003 0.00002 0.00002 -0.00003 -0.00002 0.00004 0.00000 -0.00004 0.00006 -0.00001 -0.00001 -0.00001 0.00000 0.00004 -0.00001 -0.00002 -0.00003 0.00002 -0.00004 -0.00002 0.00003 -0.00005 0.00005 0.00004 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00002 0.00000 0.00001 0.00002 0.00001 0.00009 -0.00012 0.00003 -0.00001 0.00008 -0.00011 0.00008 -0.00010 0.00006 0.00009 0.00001 0.00010 -0.00005 -0.00005 -0.00008 0.00064 0.00067 0.00066 0.00041 0.00044 0.00043 -0.00012 -0.00006 0.00010 0.00016 0.00005 0.00017 -0.00013 -0.00019 -0.00025 -0.00030 -0.00017 -0.00002 0.00004 -0.00005 0.00010 0.00016 0.00003 0.00003 0.00000 0.00008 0.00009 0.00006 0.00009 0.00010 0.00007 -0.00011 -0.00007 -0.00014 -0.00016 -0.00011 -0.00019 -0.00018 -0.00013 -0.00021 0.00012 0.00012 0.00012 0.00015 0.00015 0.00015 0.00014 0.00015 0.00015 0.00000 -0.00001 0.00000 0.00005 0.00004 0.00004 0.00001 0.00000 0.00001 0.00003 0.00004 0.00009 0.00003 0.00003 0.00008 0.00004 0.00004 0.00009 0.00011 0.00001 0.00006 0.00010 -0.00001 0.00005 0.00012 0.00002 0.00007 0.00004 0.00000 0.00000 -0.00001 -0.00005 -0.00005 -0.00003 -0.00007 -0.00007 -0.00009 0.00001 -0.00004 -0.00006 0.00003 -0.00002 -0.00004 0.00006 0.00001 -0.00003 -0.00006 0.00011 -0.00018 -0.00022 -0.00004 -0.00024 -0.00028 -0.00010 -0.00024 -0.00013 0.00021 -0.00011 0.00005 0.00004 -0.00021 0.00027 0.00026 -0.00002 0.00000 0.00005 0.00001 0.00008 0.00004 0.00003 0.00005 0.00003 0.00004 0.00004 0.00010 0.00003 0.00003 0.00003 0.00004 0.00003 0.00003 0.00003 0.00003 0.00006 0.00003 0.00004 0.00007 0.00006 -0.00002 0.00005 0.00008 0.00004 0.00004 -0.00011 0.00005 0.00003 -0.00007 0.00001 -0.00002 0.00004 -0.00005 0.00006 -0.00008 0.00005 -0.00005 0.00003 0.00001 0.00003 -0.00004 0.00003 -0.00007 -0.00001 0.00008 -0.00007 0.00002 0.00005 0.00009 -0.00006 0.00007 -0.00005 0.00002 -0.00006 -0.00001 0.00000 -0.00005 -0.00003 0.00004 0.00005 0.00001 -0.00005 0.00001 -0.00003 0.00002 0.00005 -0.00002 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00002 0.00014 -0.00001 -0.00012 -0.00006 -0.00011 -0.00010 0.00009 0.00011 0.00006 0.00001 0.00013 0.00015 -0.00006 -0.00015 -0.00006 0.00065 0.00069 0.00076 -0.00048 -0.00044 -0.00037 -0.00067 -0.00059 0.00042 0.00050 0.00045 0.00034 -0.00051 -0.00058 -0.00040 -0.00047 0.00031 0.00032 0.00028 0.00020 0.00020 0.00017 0.00017 0.00014 0.00009 0.00026 0.00023 0.00017 0.00031 0.00028 0.00023 -0.00016 -0.00003 -0.00013 -0.00023 -0.00010 -0.00020 -0.00028 -0.00014 -0.00024 0.00013 0.00013 0.00013 0.00017 0.00017 0.00017 0.00013 0.00013 0.00013 0.00025 0.00022 0.00023 0.00035 0.00032 0.00034 0.00030 0.00027 0.00029 -0.00010 -0.00014 -0.00011 -0.00007 -0.00011 -0.00008 -0.00005 -0.00008 -0.00005 0.00009 0.00002 0.00005 -0.00002 -0.00008 -0.00005 0.00002 -0.00005 -0.00001 0.00005 0.00008 0.00001 0.00001 0.00003 -0.00004 -0.00009 -0.00007 -0.00013 0.00002 0.00010 0.00005 -0.00002 0.00006 0.00001 0.00003 0.00011 0.00006 -0.00082 -0.00094 -0.00072 -0.00070 -0.00083 -0.00061 -0.00090 -0.00103 -0.00081 2.76332 2.39189 2.40780 2.80377 2.57720 1.93608 2.65230 2.75724 2.78881 2.94841 2.94856 2.92867 2.93444 2.92126 2.09731 2.09373 2.92753 2.09379 2.10043 2.93419 2.92365 2.08963 2.09270 2.08931 2.09218 2.09044 2.09165 2.09153 2.09115 2.08744 2.09109 2.09072 2.89288 2.08632 2.08697 2.08202 2.08826 2.12534 2.10710 2.05038 2.03323 2.15752 2.09227 2.01885 1.89912 1.90428 1.93287 1.90264 1.93019 1.89438 1.98434 1.89632 1.90841 1.90100 1.91327 1.85606 1.98336 1.91137 1.89178 1.90823 1.91860 1.84539 1.94491 1.91005 1.85851 1.93383 1.89618 1.91882 1.95797 1.92642 1.92901 1.88399 1.90358 1.85968 1.96547 1.92457 1.91303 1.91607 1.88046 1.86079 1.93944 1.94002 1.93650 1.88272 1.88137 1.88131 1.96740 1.93016 1.92792 1.87842 1.87607 1.88069 2.20682 2.07552 2.00081 1.97577 1.85403 1.89546 1.92718 1.89206 1.91880 1.90952 1.87700 1.87269 1.95073 1.91662 1.93509 -1.42428 2.71398 0.64072 1.68740 -0.45752 -2.53078 -0.02352 3.12716 -3.13613 0.01455 3.10841 -0.01390 -3.10897 0.02427 0.01410 -3.13585 -1.93848 0.17930 2.24247 1.22302 -2.94238 -0.87921 0.92780 -1.19200 3.07228 3.00181 0.88201 -1.13690 -1.19729 2.96610 0.94719 -0.91733 -3.05680 1.22105 -2.99237 1.15134 -0.85400 1.20938 -0.93009 -2.93542 -3.12780 -1.03080 1.06244 -1.05599 1.04101 3.13426 1.04758 -3.13860 -1.04536 1.04643 -3.13309 -1.05264 -1.06030 1.04336 3.12381 3.13647 -1.04305 1.03739 -0.95824 1.14353 -3.08687 1.15894 -3.02247 -0.96969 -3.10005 -0.99828 1.05450 0.94395 3.09075 -1.14909 3.08516 -1.05123 0.99212 -1.17957 0.96723 3.01057 -1.20883 2.94816 0.93424 0.92242 -1.20377 3.06549 3.03211 0.90591 -1.10801 1.23467 -0.91687 -2.93675 -0.91682 -3.06837 1.19494 -3.01305 1.11859 -0.90128 1.15265 -0.92432 -3.07948 -0.92341 -3.00037 1.12766 -3.02637 1.17985 -0.97531 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000014 0.002293 0.000393 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.114077e-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 1 2 3 4 4 4 5 5 5 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 16 16 16 17 17 17 15 6 10 15 33 6 15 16 8 9 13 14 11 18 19 12 20 21 11 12 22 23 24 25 26 27 28 29 30 31 32 17 34 35 36 37 1.4624 1.2658 1.274 1.4838 1.3638 1.0245 1.4036 1.4589 1.4756 1.5602 1.5603 1.5498 1.5528 1.5458 1.1098 1.1079 1.5492 1.108 1.1115 1.5527 1.5471 1.1058 1.1074 1.1056 1.1071 1.1062 1.1068 1.1068 1.1066 1.1046 1.1065 1.1063 1.5308 1.104 1.1044 1.1017 1.105 -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 = 0.0001|-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 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 10 10 15 6 6 15 3 8 8 8 9 9 13 7 7 7 11 11 18 7 7 7 12 12 20 4 4 4 11 11 12 8 8 8 10 10 23 9 9 9 10 10 25 7 7 7 27 27 28 7 7 7 30 30 31 2 2 4 5 5 5 17 17 34 1 1 1 16 16 36 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 33 33 15 16 16 5 9 13 14 13 14 14 11 18 19 18 19 19 12 20 21 20 21 21 11 12 22 12 22 22 10 23 24 23 24 24 10 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 4 5 5 17 34 35 34 35 35 16 36 37 36 37 37 121.7707 120.7254 117.4843 116.4932 123.6152 119.8824 115.6707 108.8122 109.1051 110.7477 109.0098 110.5964 108.5372 113.6974 108.649 109.3432 108.9174 109.6244 106.3429 113.6422 109.514 108.3865 109.337 109.9264 105.7302 111.4302 109.4411 106.4808 110.8028 108.6421 109.9442 112.1842 110.3753 110.5269 107.946 109.0649 106.5491 112.6126 110.2728 109.6084 109.784 107.7414 106.6126 111.1224 111.1558 110.9529 107.8711 107.7944 107.7906 112.7245 110.5912 110.4609 107.6256 107.4899 107.7544 126.4336 118.9195 114.6449 113.2069 106.2343 108.6076 110.4142 108.4008 109.9357 109.4067 107.537 107.289 111.7718 109.8229 110.8756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 15 15 15 33 33 33 10 10 33 33 15 16 6 6 16 16 6 6 6 15 15 15 9 9 9 13 13 13 14 14 14 8 8 8 13 13 13 14 14 14 8 8 8 9 9 9 14 14 14 8 8 8 9 9 9 13 13 13 7 7 7 18 18 18 19 19 19 7 7 7 20 20 20 21 21 21 4 4 4 12 12 12 22 22 22 4 4 4 11 11 11 22 22 22 5 5 5 34 34 34 35 35 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 16 16 16 16 16 16 16 16 10 10 10 10 10 10 15 15 15 15 6 6 15 15 15 15 16 16 16 16 16 16 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 17 17 17 17 11 12 22 11 12 22 2 5 2 5 3 3 2 4 2 4 17 34 35 17 34 35 11 18 19 11 18 19 11 18 19 12 20 21 12 20 21 12 20 21 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 8 23 24 8 23 24 8 23 24 9 25 26 9 25 26 9 25 26 1 36 37 1 36 37 1 36 -81.6424 155.4601 36.6669 96.7086 -26.1888 -144.982 -1.3094 179.2069 -179.7116 0.8047 178.0731 -0.8154 -178.1015 1.4239 0.8309 -179.6437 -111.0846 10.2553 128.4681 70.0628 -168.5974 -50.3846 53.1491 -68.3045 176.0235 171.9763 50.5227 -65.1492 -68.6174 169.929 54.257 -52.5499 -175.1405 69.9681 -171.4369 65.9726 -48.9189 69.3086 -53.2819 -168.1734 -179.2174 -59.0681 60.8659 -60.5134 59.6359 179.5699 60.0145 -179.8362 -59.9022 59.9418 -179.5254 -60.3254 -60.7712 59.7616 178.9615 179.6892 -59.7781 59.4219 -54.8974 65.5276 -176.8586 66.4066 -173.1684 -55.5546 -177.6174 -57.1925 60.4214 54.0797 177.0855 -65.8411 176.7677 -60.2264 56.8469 -67.5852 55.4207 172.494 -69.2639 168.913 53.5273 52.8505 -68.9726 175.6417 173.7321 51.909 -63.4767 70.7401 -52.5387 -168.266 -52.5293 -175.808 68.4647 -172.6368 64.0844 -51.6429 66.0885 -52.9054 -176.3997 -52.867 -171.8609 64.6448 -173.3466 67.6594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 225.13500319999986 AuxInfo=1/0/N:13,14,11,12,8,9,17,16,10,15,7,1,4,6,5,2,3/E:(1,2)(3,4)(5,6)/CRV:10.3,14.2,16.1,17.1/rA:37FO1O1NNN2CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;;s7;s7;s4;s8s10;s9s10;s7;s7;s2s4s5;s5;s1s16;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s4;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.360414 0.000000 2.813644 4.601452 0.000000 4.739909 2.298954 3.978813 0.000000 2.815186 2.317545 2.286064 2.363474 0.000000 3.074377 3.657707 1.235567 2.749966 1.491207 0.000000 7.572080 5.613106 6.857430 3.732270 5.898825 5.730492 0.000000 6.459826 4.637093 6.264678 3.121247 5.072414 5.142033 1.544698 0.000000 7.382570 5.214338 6.176764 3.107407 5.304509 5.039298 1.544858 2.530211 0.000000 6.001896 2.816985 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0.99410 0.91915 1.12019 1.18424 1.00775 0.25583 0.35249 0.34722 1.15909 0.83119 0.81972 0.71294 0.94973 1.00629 1.17980 0.11912 0.17902 0.46779 1.15942 0.83071 0.84383 0.73311 0.96888 0.93802 1.10746 0.10890 0.10059 0.40211 1.16060 0.82948 0.97254 0.85777 1.06790 0.81438 0.77241 0.12756 0.09828 0.22232 1.17435 0.81407 0.72599 0.46079 0.85724 0.86248 0.85757 -0.05624 -0.09298 -0.02707 1.17427 0.81415 0.72174 0.64030 0.89182 0.88489 0.89824 0.16081 0.12392 0.18047 1.17427 0.81414 0.72211 0.63896 0.90650 0.88233 0.88595 0.22272 0.11934 0.13011 1.17429 0.81413 0.73031 0.57672 0.80834 0.91388 0.89876 0.00651 0.11073 0.02319 1.17424 0.81414 0.72343 0.62807 0.91792 0.88981 0.87561 0.20190 0.12733 0.10727 1.17423 0.81415 0.72084 0.64586 0.89894 0.88985 0.89835 0.14453 0.12728 0.17119 1.17424 0.81421 0.72612 0.70932 0.91976 0.87682 0.92086 0.23712 0.14756 0.23529 1.17423 0.81425 0.72495 0.70155 0.88662 0.91297 0.92203 0.17902 0.20987 0.24486 1.17440 0.81445 0.79495 0.09347 0.86594 0.86321 0.80350 0.08050 0.05898 0.14340 1.17419 0.81426 0.73528 0.62061 0.79509 0.97679 0.91820 0.08709 0.20327 0.10284 1.17438 0.81419 0.76815 0.53723 0.99566 0.67463 0.92352 0.17171 0.03147 0.09388 0.51891 0.26960 0.51858 0.26993 0.51835 0.26379 0.52123 0.28377 0.51846 0.21313 0.51935 0.26584 0.51689 0.24867 0.51678 0.26098 0.51823 0.26235 0.51512 0.27164 0.51589 0.26872 0.51492 0.26934 0.51859 0.25774 0.51528 0.26982 0.51504 0.26743 0.49373 0.17434 0.50868 0.22676 0.50593 0.23718 0.51907 0.26319 0.52017 0.27882 1.5202 -1.2531 -0.4537 2.0216 -92.8618 -114.4770 -101.2736 8.9315 -0.3590 0.1349 10.0090 -11.6062 1.5972 8.9315 -0.3590 0.1349 -95.5598 5.1992 -3.7443 10.8514 -51.0453 -4.3657 -14.0836 -6.2623 -2.5247 2.9813 -5265.9746 -1027.9627 -656.9893 158.9328 -31.6736 -67.9393 14.9857 -2.2805 -8.5497 -1167.1415 -1014.0914 -280.9422 -26.5839 -12.0324 7.0426 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 225.13500319999986 AuxInfo=1/0/N:13,14,11,12,8,9,17,16,10,15,7,1,4,6,5,2,3/E:(1,2)(3,4)(5,6)/CRV:10.3,14.2,16.1,17.1/rA:37FO1O1NNN2CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;;s7;s7;s4;s8s10;s9s10;s7;s7;s2s4s5;s5;s1s16;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s4;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.130994 0.000000 3.562571 4.611603 0.000000 4.796060 2.347882 3.927701 0.000000 2.996019 2.348783 2.267770 2.376480 0.000000 3.559476 3.586475 1.274038 2.653996 1.403649 0.000000 7.418836 5.639099 6.737599 3.749259 5.858140 5.630457 0.000000 6.200884 4.577279 6.184387 3.119425 5.002987 5.049838 1.560244 0.000000 7.365774 5.281951 6.022249 3.103907 5.275670 4.913384 1.560310 2.537519 0.000000 5.984301 2.907038 5.403195 1.483751 3.778307 4.129641 3.059232 2.571566 2.576113 0.000000 6.014650 3.451451 6.162132 2.509145 4.512578 4.926713 2.600505 1.545825 2.980745 1.552685 0.000000 7.204446 4.335473 5.984885 2.474471 4.800702 4.771910 2.602524 2.975530 1.549156 1.547078 2.551572 0.000000 7.804305 6.769994 7.019247 4.778865 6.575341 6.090968 1.549758 2.533563 2.532116 4.426008 3.934788 3.935704 0.000000 8.713060 6.498986 8.190934 4.864552 7.118680 7.033571 1.552833 2.561683 2.559400 3.789262 3.174144 3.179637 2.518571 0.000000 3.855890 1.265803 3.579614 1.363770 1.458924 2.434279 4.971458 4.062449 4.461372 2.488416 3.257923 3.732362 5.958421 6.048315 0.000000 2.443303 2.811524 2.773714 3.738763 1.475638 2.537934 7.231368 6.235007 6.727497 5.024122 5.640391 6.169862 7.942126 8.452179 2.539912 0.000000 1.462416 3.147096 3.782141 4.416177 2.510208 3.561674 7.524807 6.295002 7.329644 5.536912 5.751914 6.862601 8.178308 8.702845 3.199682 1.530807 0.000000 5.340970 4.379340 5.288061 2.836788 4.335433 4.242952 2.184836 1.109828 2.826127 2.858438 2.175708 3.390018 2.675831 3.506958 3.670486 5.560807 5.607673 0.000000 6.584846 5.250832 7.014287 4.111273 5.814039 5.933043 2.192496 1.107937 3.501649 3.524971 2.183464 3.983396 2.806633 2.750473 4.891115 6.930067 6.770980 1.775172 0.000000 8.396628 6.278706 6.773660 4.089131 6.214279 5.737289 2.194792 3.502514 1.107968 3.523992 3.982477 2.182698 2.814553 2.742672 5.452280 7.679425 8.367709 3.841980 4.349561 0.000000 6.737963 5.175335 5.105218 2.849635 4.688945 4.092740 2.182661 2.837964 1.111479 2.891020 3.420372 2.192928 2.657800 3.502028 4.158051 6.160137 6.825673 2.674796 3.845440 1.769381 0.000000 6.300836 2.599916 5.881578 2.086897 4.018293 4.631313 4.036244 3.511053 3.524757 1.105766 2.175129 2.187059 5.472394 4.506470 2.612302 5.067346 5.606328 3.866625 4.336995 4.346774 3.907960 0.000000 7.006097 4.130957 7.220781 3.436208 5.496489 5.969758 2.904432 2.192696 3.408713 2.167196 1.107395 2.842180 4.338752 2.893700 4.152393 6.568320 6.653778 3.097387 2.509747 4.231482 4.110349 2.428246 0.000000 5.298674 2.909749 6.034525 2.704679 4.200807 4.855138 3.553001 2.193281 3.978512 2.180510 1.105599 3.502127 4.718418 4.167356 2.979099 5.113111 4.988743 2.490758 2.531837 5.025253 4.238663 2.520404 1.773737 0.000000 7.415005 4.504544 5.736856 2.665561 4.727564 4.599162 3.554215 3.976940 2.194110 2.186008 3.510708 1.107116 4.717373 4.169581 3.824608 6.078670 6.991605 4.210628 5.028184 2.526176 2.506389 2.550404 3.848384 4.338895 0.000000 8.097349 4.928387 7.061437 3.407234 5.746247 5.834861 2.896961 3.397243 2.184887 2.158727 2.833062 1.106197 4.331375 2.890396 4.551347 7.050262 7.679114 4.078555 4.229357 2.493761 3.102114 2.438226 2.675658 3.834641 1.774726 0.000000 8.755849 7.604459 7.636257 5.488755 7.345363 6.749054 2.205246 3.511659 2.789084 5.083799 4.782618 4.280698 1.106836 2.771095 6.749232 8.759009 9.112788 3.712533 3.820247 2.617940 2.976965 6.094738 5.075683 5.664497 4.930821 4.573178 0.000000 7.108050 6.562103 6.185928 4.524992 6.011787 5.375933 2.205623 2.779481 2.782308 4.528509 4.186123 4.186726 1.106774 3.498556 5.623301 7.354506 7.608553 2.455494 3.179194 3.196209 2.442058 5.627755 4.825857 4.829913 4.830757 4.819028 1.789384 0.000000 8.098681 7.277048 7.731195 5.496703 7.212780 6.823298 2.202901 2.791169 3.509097 5.082375 4.276790 4.782056 1.106574 2.767487 6.571468 8.501617 8.553610 3.005234 2.609453 3.824309 3.698260 6.089101 4.576550 4.931761 5.662831 5.066185 1.788350 1.788256 0.000000 8.777056 6.094392 8.347244 4.709638 7.032868 7.126253 2.226349 2.844307 2.847985 3.408400 2.876603 2.888178 3.507573 1.104596 5.815812 8.311146 8.585996 3.888460 3.105148 3.101676 3.895363 3.890756 2.286965 3.872637 3.882935 2.292661 3.800562 4.387062 3.794367 0.000000 9.583184 7.358183 8.736674 5.561071 7.839160 7.618734 2.200985 3.528184 2.808375 4.528535 4.166733 3.582832 2.761794 1.106537 6.826830 9.227670 9.590348 4.354377 3.775209 2.533028 3.754781 5.228733 3.891067 5.205003 4.397791 3.214512 2.552433 3.786461 3.113877 1.784589 0.000000 8.986396 7.023228 8.818375 5.571159 7.716018 7.683998 2.199176 2.813778 3.525277 4.531504 3.580142 4.173009 2.756771 1.106341 6.653647 8.984903 9.061860 3.768903 2.544902 3.766940 4.347812 5.228118 3.221239 4.401160 5.208624 3.890262 3.111189 3.780617 2.543165 1.782883 1.787463 0.000000 4.886455 3.227049 3.397560 1.024509 2.480327 2.174879 3.647728 3.280633 2.833177 2.191909 3.128907 2.638025 4.412840 4.951426 2.049174 3.953129 4.741520 2.785528 4.321442 3.741460 2.239290 2.969185 4.096563 3.453716 2.682795 3.713230 5.042839 3.987470 5.232863 4.993910 5.522960 5.697572 0.000000 2.649285 3.866561 2.274157 4.446155 2.075379 2.571381 7.856447 6.962153 7.267499 5.835485 6.519292 6.832452 8.424889 9.165827 3.414417 1.103996 2.177416 6.187918 7.686284 8.158281 6.569926 5.960209 7.493586 6.065126 6.639766 7.780950 9.188992 7.728978 9.024599 9.104146 9.879266 9.726878 4.437763 0.000000 3.386280 2.656149 3.600547 4.024625 2.106463 3.281864 7.690185 6.720177 7.098059 5.151605 5.898434 6.314456 8.559820 8.792003 2.744940 1.104386 2.151826 6.188400 7.442872 8.019925 6.644662 4.959113 6.711114 5.371994 6.138460 7.098247 9.348328 8.067831 9.152311 8.518390 9.561767 9.372422 4.406132 1.808290 0.000000 2.079290 2.555300 4.464708 4.103603 2.750901 3.952367 7.028287 5.696191 6.972204 4.993980 5.025722 6.432115 7.795163 8.083210 2.905024 2.192782 1.101731 5.144361 6.087087 8.046627 6.616801 4.998469 5.844519 4.152538 6.692920 7.145605 8.772087 7.350627 8.099461 7.897651 9.030221 8.380359 4.620388 3.101076 2.562246 0.000000 2.078517 3.935966 4.513260 5.442807 3.452452 4.483688 8.614203 7.361588 8.408351 6.531110 6.755564 7.877139 9.278670 9.762407 4.166224 2.170644 1.105015 6.695436 7.798896 9.440416 7.909617 6.495649 7.605323 5.940793 7.962137 8.663969 10.217304 8.704126 9.634505 9.605183 10.662277 10.106538 5.790967 2.544973 2.456915 1.817280 0.000000 0.8216317 0.2169814 0.2102323 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= 205 205 205 205 205 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 10153 NPrTT= 51138 LenC2= 9082 LenP2D= 29473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.87D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 204 204 205 205 205 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -844.141018649845 -844.183886082299 -0.042867432454 -844.096239599405 0.087646482893 -842.014714953559 2.081524645847 -842.014646683143 0.000068270416 -842.145221674375 -0.130574991233 -842.017157402298 0.128064272078 -833.955238741191 8.061918661107 -844.149427647878 -10.194188906687 -843.927674714439 0.221752933439 -844.359661156242 -0.431986441803 -844.233856133973 0.125805022269 -844.526203719843 -0.292347585870 -844.608136012804 -0.081932292961 -844.609155705279 -0.001019692475 -844.610842796849 -0.001687091570 -844.610892152679 -0.000049355830 -844.610896711034 -0.000004558355 -844.610897308912 -0.000000597878 -844.610897346184 -0.000000037273 -844.610897350230 -0.000000004046 -844.610897350782 -0.000000000552 -844.610897350753 0.000000000029 -844.610897350761 -0.000000000007 -844.610897351 24 8.415652729575e+02 -4.593079629068e+03 1.598032931764e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.98078566e-01 -4.92995143e-01 -1.78482994e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 9 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004243001 0.069491313 0.017917424 -0.015779039 -0.041847508 0.012977045 -0.020218800 0.015377954 -0.006134416 -0.023615785 0.008112161 -0.002098247 -0.018856924 0.030314807 -0.011294517 0.026677544 -0.028703733 0.007303466 0.005207035 0.005273126 0.002591551 -0.002644592 -0.000030348 -0.002203807 0.000189305 -0.001480788 0.000492275 0.004098973 -0.017115458 0.000025019 0.006690172 -0.001480210 0.007506964 0.003420959 0.002457721 -0.003101182 -0.000736160 -0.000367654 -0.000427129 -0.000600745 -0.001647640 -0.000648862 0.045949881 0.031004158 -0.011655472 -0.002329726 -0.016961436 -0.003244798 -0.006162464 -0.048026166 -0.004382601 -0.004478105 0.006806864 -0.000379097 0.003811595 0.000902303 0.005601026 0.005236135 0.002621937 -0.003430929 -0.004729652 0.007976586 0.000353365 -0.003911012 -0.004916723 0.000060867 0.004333265 -0.006334352 -0.000068992 -0.005659445 -0.002922347 0.001454789 -0.003945326 -0.001631195 -0.005327160 0.003474731 -0.005526937 0.001213279 0.005092508 0.002120334 -0.004488883 -0.005832322 0.004332554 -0.000498060 0.002705734 0.000362612 0.006311010 -0.001325467 -0.007119569 -0.001074362 0.004523504 0.002354633 -0.004646096 0.002031148 0.000881033 0.006246695 -0.004934626 0.008181691 -0.003532175 -0.000579840 0.007885332 -0.002763947 0.002172301 -0.006007781 -0.000221017 0.005308445 -0.008157213 0.002682397 -0.008826208 -0.006180060 -0.001115421 0.069491313 0.013166425 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -844.631625266741 -844.631644498522 -0.000019231782 -844.631643825550 0.000000672972 -844.631644712737 -0.000000887187 -844.631644779598 -0.000000066861 -844.631644814318 -0.000000034720 -844.631644817240 -0.000000002922 -844.631644817714 -0.000000000474 -844.631644817783 -0.000000000069 -844.631644818 9 8.406386759058e+02 -4.572054620002e+03 1.588045436137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=250283394. IVT= 153444 IEndB= 153444 NGot= 939524096 MDV= 693937563 LenX= 693937563 LenY= 693893022 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 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 -24.247136 -18.807010 -18.757045 -14.136145 -14.089407 -14.037295 -10.048116 -9.981940 -9.959388 -9.948878 -9.915425 -9.906058 -9.900375 -9.896923 -9.893085 -9.885138 -9.883072 -1.070533 -1.065410 -0.983815 -0.892946 -0.861761 -0.766423 -0.731496 -0.707258 -0.678313 -0.645520 -0.623764 -0.618234 -0.598330 -0.562816 -0.544082 -0.534169 -0.496316 -0.478676 -0.470438 -0.455004 -0.436500 -0.433278 -0.425190 -0.411626 -0.410189 -0.400176 -0.392565 -0.388899 -0.382736 -0.378309 -0.368265 -0.362116 -0.353964 -0.342190 -0.339910 -0.335204 -0.317934 -0.316614 -0.314699 -0.303900 -0.297601 -0.290204 -0.276523 -0.268413 -0.263384 -0.255301 -0.241631 -0.228079 -0.209884 -0.125025 -0.014595 0.026892 0.049332 0.069765 0.077610 0.084827 0.093059 0.095846 0.100663 0.106484 0.109253 0.112812 0.117004 0.124903 0.128355 0.134837 0.146282 0.147797 0.152951 0.153968 0.166424 0.167921 0.170065 0.174561 0.179749 0.184546 0.193119 0.199728 0.201781 0.208398 0.209146 0.214389 0.228502 0.231194 0.246644 0.252579 0.257433 0.259922 0.269822 0.273616 0.282478 0.293555 0.308065 0.314850 0.319278 0.325223 0.343159 0.347165 0.349534 0.354057 0.357173 0.364024 0.372948 0.378433 0.387460 0.399387 0.414401 0.423166 0.432535 0.435552 0.446866 0.457952 0.477857 0.486549 0.490771 0.514952 0.523118 0.530537 0.532435 0.563698 0.574173 0.582134 0.591630 0.623918 0.647961 0.661151 0.679028 0.697544 0.711049 0.727146 0.752877 0.779229 0.791202 0.804414 0.823223 0.846467 0.870174 0.888538 0.902918 0.925449 0.932876 0.942681 0.962372 0.974430 0.983422 0.984980 1.009694 1.024336 1.034465 1.053742 1.061592 1.069748 1.081970 1.087772 1.109266 1.113496 1.131135 1.146350 1.158032 1.162690 1.173013 1.191737 1.216084 1.227064 1.258696 1.280711 1.296650 1.321067 1.377257 1.393371 1.434986 1.450391 1.524696 1.673813 1.693885 1.854478 22.358175 22.432045 22.460832 22.561886 22.574467 22.615540 22.643343 22.652196 22.667964 22.685789 22.690068 31.294517 31.447344 31.508893 41.483595 41.544889 52.940754 37.169718 29.116603 29.117541 22.048943 22.043907 22.044559 15.958951 15.960018 15.956814 15.959829 15.960973 15.957031 15.957456 15.957057 15.957443 15.956481 15.956343 2.600002 3.539464 2.400663 2.397075 1.991625 1.353473 1.707360 1.598549 1.388963 2.140077 1.566488 1.340959 1.612365 1.354171 1.555448 1.458757 1.589418 1.659142 1.780748 1.398848 2.005661 1.066103 1.318635 1.653608 1.059270 1.177449 1.605843 1.571032 1.465460 1.692915 1.617400 1.655090 1.879516 1.132574 1.246869 1.074909 1.220009 1.178239 1.283949 1.254925 2.743644 2.747470 1.264008 1.431574 1.371604 2.212290 2.414116 1.909569 2.552347 2.512040 2.318360 2.395711 1.389935 1.926289 1.577501 1.687695 1.284875 1.941156 1.207476 1.283661 1.179265 1.193780 1.318661 1.338427 1.219944 1.868299 1.265395 1.368252 1.246900 1.186397 1.283746 1.452702 1.093881 0.971159 1.584516 1.231671 1.390827 1.398390 1.337888 1.534658 1.411030 1.652633 1.484274 1.767327 1.442555 1.413839 1.690841 1.724801 1.311858 1.357579 1.564490 1.900900 1.662772 1.544157 1.719557 2.164410 2.173952 1.971606 2.304383 1.766137 2.004417 1.798672 1.858752 1.874886 1.900857 2.094904 1.948240 1.958459 2.650128 2.330412 2.188798 2.209542 2.597750 2.418245 2.441398 2.261419 2.061971 2.072165 2.097611 2.403325 2.134999 2.062727 2.151501 2.300341 2.221591 2.281759 2.110666 2.034072 2.310939 2.484118 2.500145 2.692374 2.628232 2.757251 2.293407 2.787614 2.844887 2.904795 2.928497 2.944028 3.051685 2.884251 3.150388 3.014430 2.998445 3.001374 3.004118 2.997897 3.073447 2.867492 2.761733 2.743666 2.726406 2.944019 2.791759 2.686574 2.838754 2.922477 2.829588 2.777204 2.708184 2.783492 3.225709 2.887785 2.883967 2.678456 2.761513 3.078555 3.204133 2.854508 3.602088 3.022881 3.826800 5.011635 5.154289 6.108268 57.396821 57.406890 57.419139 57.409913 57.384362 57.414333 57.388869 57.397991 57.379825 57.384176 57.385892 80.082310 80.066957 80.074369 105.844845 105.844304 135.446112 8.406386759058D+02 PT4312.900S 2017-06-27T13:11:53.000+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 F O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.192770 -0.259479 -0.172544 -0.424684 -0.193053 0.076751 0.423792 -0.490604 -0.496438 -0.056852 -0.459734 -0.485228 -0.761299 -0.770348 0.307201 -0.427631 -0.184826 0.211492 0.211487 0.217862 0.194999 0.268410 0.214807 0.234437 0.222241 0.219427 0.213239 0.215383 0.215739 0.223669 0.214898 0.217529 0.331930 0.264565 0.256888 0.217740 0.201005 0.00000 -14.03730 -10.04812 -9.98194 -9.95939 -9.94888 -9.91542 -9.90606 -9.90038 -9.89692 -9.89309 -9.88514 -9.88307 -1.07053 -1.06541 -0.98382 -0.89295 -0.86176 -0.76642 -0.73150 -0.70726 -0.67831 -0.64552 -0.62376 -0.61823 -0.59833 -0.56282 -0.54408 -0.53417 -0.49632 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0.88854 0.90292 0.92545 0.93288 0.94268 0.96237 0.97443 0.98342 0.98498 1.00969 1.02434 1.03447 1.05374 1.06159 1.06975 1.08197 1.08777 1.10927 1.11350 1.13114 1.14635 1.15803 1.16269 1.17301 1.19174 1.21608 1.22706 1.25870 1.28071 1.29665 1.32107 1.37726 1.39337 1.43499 1.45039 1.52470 1.67381 1.69388 1.85448 22.35817 22.43204 22.46083 22.56189 22.57447 22.61554 22.64334 22.65220 22.66796 22.68579 22.69007 31.29452 31.44734 31.50889 41.48360 41.54489 52.94075 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 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 -24.24714 -18.80701 -18.75704 -14.13615 -14.08941 -14.03730 -10.04812 -9.98194 -9.95939 -9.94888 -9.91542 -9.90606 -9.90038 -9.89692 -9.89309 -9.88514 -9.88307 -1.07053 -1.06541 -0.98382 -0.89295 -0.86176 -0.76642 -0.73150 -0.70726 -0.67831 -0.64552 -0.62376 -0.61823 -0.59833 -0.56282 -0.54408 -0.53417 -0.49632 -0.47868 -0.47044 -0.45500 -0.43650 -0.43328 -0.42519 -0.41163 -0.41019 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0.11878 0.21573 0.42043 1.15943 0.83071 0.84561 0.72953 0.97097 0.95464 1.08493 0.14733 0.09967 0.35625 1.16044 0.82967 0.95633 0.84312 1.09045 0.81537 0.79390 0.16740 0.07985 0.21907 1.17440 0.81408 0.72496 0.47798 0.85042 0.85772 0.84904 -0.04177 -0.08460 -0.01733 1.17431 0.81417 0.72067 0.65438 0.88614 0.87364 0.89480 0.14543 0.11504 0.17878 1.17431 0.81416 0.72064 0.65461 0.90172 0.87042 0.87953 0.21803 0.11515 0.12629 1.17438 0.81412 0.73124 0.59660 0.79099 0.89383 0.89515 0.02213 0.09830 0.02855 1.17429 0.81417 0.72214 0.64652 0.91475 0.88410 0.86318 0.20186 0.12617 0.10614 1.17427 0.81418 0.71959 0.66318 0.88962 0.88294 0.89390 0.14437 0.12407 0.17483 1.17427 0.81424 0.72445 0.71886 0.91502 0.86948 0.91560 0.23548 0.14366 0.23416 1.17426 0.81427 0.72353 0.71036 0.88028 0.90652 0.91618 0.17721 0.20725 0.24308 1.17447 0.81442 0.79670 0.11138 0.85626 0.84281 0.80350 0.06417 0.05873 0.13768 1.17425 0.81428 0.73714 0.62370 0.78317 0.98046 0.90200 0.09636 0.19942 0.07863 1.17453 0.81419 0.76628 0.58534 0.99198 0.67771 0.86372 0.18041 0.05354 0.08256 0.51342 0.27744 0.51399 0.28119 0.51384 0.27428 0.51544 0.29216 0.51511 0.22507 0.51428 0.27384 0.51273 0.25183 0.51285 0.26806 0.51370 0.27010 0.51055 0.27907 0.51116 0.27522 0.51047 0.27626 0.51417 0.26939 0.51094 0.27688 0.51080 0.27396 0.48269 0.17060 0.50169 0.22925 0.50401 0.24914 0.51092 0.24071 0.51342 0.27938 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 F O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.235582 -0.283426 -0.235561 -0.416058 -0.179071 0.044413 0.395104 -0.457383 -0.474867 -0.045298 -0.453310 -0.480956 -0.745228 -0.752940 0.339881 -0.389416 -0.190268 0.209140 0.204817 0.211878 0.192399 0.259815 0.211875 0.235442 0.219096 0.216206 0.210375 0.213616 0.213270 0.216446 0.212180 0.215237 0.346710 0.269053 0.246844 0.248369 0.207200 0.00000 9.07528769e-01 -8.32001799e-01 -3.04165907e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3067 -2.1147 -0.7731 3.2235 -93.1169 -114.1989 -104.5405 9.7961 0.2541 1.2744 10.8352 -10.2468 -0.5884 9.7961 0.2541 1.2744 -96.7856 -0.8287 -5.8028 11.3510 -49.2990 -6.1210 -3.2977 -12.3520 1.1666 1.6202 -5066.4145 -1029.7449 -780.5169 147.5656 -16.4035 -65.4267 44.6396 17.8422 12.7771 -1126.3443 -1042.9044 -307.1492 -18.6313 -18.6052 26.7437 0 -844.6316448 9.804E-9 3.033E-5 8.0557151,-7.6182675,-0.4374476,7.2831939,0.1888957,0.9474824 C01 [X(C11H20F1N3O2)] 0.9075288 -0.8320018 -0.3041659 @ -0.000004714 -0.000060462 -0.000040941 -0.000005444 0.000040213 -0.000010181 -0.000078565 0.000068041 -0.000019854 0.000036774 -0.000029154 -0.000035800 -0.000012953 0.000085948 -0.000029862 0.000085499 -0.000078198 0.000001896 -0.000004200 -0.000001386 0.000002896 0.000006428 0.000017664 -0.000009927 0.000002533 -0.000001305 0.000010251 -0.000059769 0.000009269 0.000029105 0.000014756 -0.000013516 0.000007112 0.000023900 -0.000005964 -0.000002384 0.000003163 0.000007613 -0.000003353 -0.000008769 -0.000002222 0.000001791 0.000066461 -0.000096698 0.000050819 -0.000061621 -0.000049565 0.000011192 0.000033084 0.000134727 0.000055696 -0.000012293 0.000013985 -0.000004174 0.000004967 0.000002888 0.000012342 0.000013527 -0.000012827 -0.000007866 -0.000011643 0.000004980 -0.000006917 0.000001693 -0.000014863 0.000004255 0.000007118 -0.000007138 0.000004961 -0.000014805 0.000009098 0.000014573 -0.000008087 -0.000005118 -0.000008086 0.000008898 -0.000016660 0.000011547 0.000011334 -0.000001604 -0.000014517 -0.000008599 0.000006154 -0.000009480 0.000005496 0.000003211 0.000005933 -0.000008438 -0.000023880 0.000001184 0.000008146 0.000000005 -0.000006470 0.000001329 0.000003186 0.000016679 -0.000008135 0.000014885 0.000000712 -0.000007080 0.000022817 -0.000023686 0.000006265 0.000001652 -0.000003466 0.000000696 -0.000014030 0.000004743 -0.000026952 -0.000011748 -0.000010722 225.13500319999986 AuxInfo=1/0/N:13,14,11,12,8,9,17,16,10,15,7,1,4,6,5,2,3/E:(1,2)(3,4)(5,6)/CRV:10.3,14.2,16.1,17.1/rA:37FO1O1NNN2CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;;s7;s7;s4;s8s10;s9s10;s7;s7;s2s4s5;s5;s1s16;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s4;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000097564 EM64L-G09RevD.01 27-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C11H20FN3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 225.13500319999986 0 1 AuxInfo=1/0/N:13,14,11,12,8,9,17,16,10,15,7,1,4,6,5,2,3/E:(1,2)(3,4)(5,6)/CRV:10.3,14.2,16.1,17.1/rA:37FO1O1NNN2CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;;s7;s7;s4;s8s10;s9s10;s7;s7;s2s4s5;s5;s1s16;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s4;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2907.inp" -scrdir="/scratch/" chk=000097564-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 000097564 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 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000377 0.000095 0.080997 0.028203 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.015571e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1298.7388719153 210 488 210 66 66 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 37 37 37 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 0 225.13500319999986 AuxInfo=1/0/N:13,14,11,12,8,9,17,16,10,15,7,1,4,6,5,2,3/E:(1,2)(3,4)(5,6)/CRV:10.3,14.2,16.1,17.1/rA:37FO1O1NNN2CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;;s7;s7;s4;s8s10;s9s10;s7;s7;s2s4s5;s5;s1s16;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s4;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.130994 0.000000 3.562571 4.611603 0.000000 4.796060 2.347882 3.927701 0.000000 2.996019 2.348784 2.267770 2.376480 0.000000 3.559476 3.586475 1.274038 2.653996 1.403648 0.000000 7.418837 5.639099 6.737599 3.749260 5.858140 5.630457 0.000000 6.200885 4.577279 6.184387 3.119425 5.002987 5.049838 1.560244 0.000000 7.365775 5.281951 6.022249 3.103907 5.275669 4.913384 1.560311 2.537519 0.000000 5.984302 2.907038 5.403195 1.483752 3.778307 4.129641 3.059233 2.571566 2.576113 0.000000 6.014650 3.451451 6.162131 2.509145 4.512577 4.926712 2.600506 1.545825 2.980745 1.552684 0.000000 7.204446 4.335474 5.984884 2.474471 4.800702 4.771910 2.602524 2.975530 1.549155 1.547078 2.551572 0.000000 7.804305 6.769994 7.019247 4.778866 6.575341 6.090968 1.549758 2.533563 2.532117 4.426008 3.934788 3.935703 0.000000 8.713060 6.498986 8.190933 4.864552 7.118679 7.033571 1.552833 2.561683 2.559400 3.789262 3.174144 3.179636 2.518571 0.000000 3.855890 1.265803 3.579613 1.363770 1.458923 2.434278 4.971459 4.062450 4.461373 2.488416 3.257923 3.732362 5.958422 6.048315 0.000000 2.443303 2.811524 2.773714 3.738762 1.475639 2.537933 7.231368 6.235008 6.727497 5.024121 5.640390 6.169861 7.942126 8.452178 2.539911 0.000000 1.462416 3.147096 3.782141 4.416177 2.510209 3.561674 7.524808 6.295003 7.329644 5.536913 5.751915 6.862601 8.178309 8.702845 3.199682 1.530807 0.000000 5.340971 4.379341 5.288061 2.836788 4.335433 4.242952 2.184836 1.109828 2.826127 2.858438 2.175708 3.390017 2.675831 3.506958 3.670487 5.560807 5.607674 0.000000 6.584846 5.250831 7.014286 4.111273 5.814038 5.933042 2.192496 1.107937 3.501650 3.524970 2.183464 3.983395 2.806634 2.750473 4.891115 6.930066 6.770980 1.775172 0.000000 8.396629 6.278706 6.773660 4.089131 6.214279 5.737288 2.194793 3.502513 1.107968 3.523992 3.982477 2.182698 2.814553 2.742673 5.452280 7.679424 8.367709 3.841980 4.349561 0.000000 6.737963 5.175336 5.105218 2.849636 4.688945 4.092740 2.182661 2.837964 1.111480 2.891021 3.420372 2.192928 2.657800 3.502027 4.158051 6.160137 6.825673 2.674796 3.845440 1.769380 0.000000 6.300836 2.599916 5.881577 2.086897 4.018292 4.631312 4.036244 3.511052 3.524757 1.105766 2.175129 2.187059 5.472394 4.506469 2.612302 5.067346 5.606328 3.866625 4.336995 4.346774 3.907961 0.000000 7.006097 4.130957 7.220781 3.436208 5.496488 5.969758 2.904433 2.192696 3.408713 2.167196 1.107395 2.842180 4.338752 2.893700 4.152393 6.568320 6.653779 3.097387 2.509747 4.231482 4.110349 2.428246 0.000000 5.298674 2.909748 6.034525 2.704678 4.200806 4.855138 3.553001 2.193282 3.978512 2.180509 1.105599 3.502126 4.718418 4.167356 2.979099 5.113110 4.988743 2.490758 2.531837 5.025253 4.238663 2.520403 1.773737 0.000000 7.415006 4.504545 5.736856 2.665562 4.727565 4.599162 3.554215 3.976939 2.194110 2.186008 3.510708 1.107116 4.717374 4.169580 3.824609 6.078671 6.991605 4.210629 5.028184 2.526176 2.506390 2.550405 3.848384 4.338895 0.000000 8.097349 4.928388 7.061437 3.407235 5.746247 5.834861 2.896960 3.397242 2.184887 2.158727 2.833062 1.106197 4.331375 2.890395 4.551347 7.050262 7.679114 4.078554 4.229356 2.493761 3.102114 2.438226 2.675658 3.834641 1.774726 0.000000 8.755850 7.604460 7.636257 5.488755 7.345362 6.749054 2.205246 3.511659 2.789084 5.083799 4.782618 4.280698 1.106836 2.771095 6.749233 8.759009 9.112789 3.712533 3.820247 2.617940 2.976965 6.094738 5.075683 5.664497 4.930821 4.573178 0.000000 7.108050 6.562103 6.185928 4.524992 6.011786 5.375932 2.205623 2.779480 2.782308 4.528508 4.186122 4.186725 1.106774 3.498555 5.623301 7.354505 7.608553 2.455493 3.179193 3.196208 2.442057 5.627754 4.825857 4.829913 4.830757 4.819027 1.789385 0.000000 8.098681 7.277047 7.731195 5.496702 7.212779 6.823298 2.202900 2.791168 3.509097 5.082375 4.276789 4.782055 1.106574 2.767487 6.571468 8.501616 8.553611 3.005232 2.609453 3.824309 3.698259 6.089100 4.576550 4.931761 5.662830 5.066184 1.788350 1.788255 0.000000 8.777057 6.094393 8.347244 4.709639 7.032868 7.126253 2.226349 2.844306 2.847985 3.408400 2.876603 2.888178 3.507572 1.104595 5.815813 8.311147 8.585996 3.888460 3.105148 3.101677 3.895363 3.890756 2.286966 3.872637 3.882936 2.292662 3.800562 4.387061 3.794367 0.000000 9.583184 7.358183 8.736674 5.561071 7.839159 7.618734 2.200985 3.528184 2.808375 4.528535 4.166733 3.582832 2.761794 1.106536 6.826830 9.227669 9.590349 4.354377 3.775209 2.533028 3.754781 5.228733 3.891067 5.205003 4.397791 3.214512 2.552433 3.786461 3.113876 1.784588 0.000000 8.986396 7.023228 8.818375 5.571159 7.716017 7.683998 2.199175 2.813778 3.525277 4.531504 3.580142 4.173008 2.756772 1.106342 6.653647 8.984902 9.061861 3.768902 2.544902 3.766941 4.347812 5.228117 3.221238 4.401160 5.208624 3.890262 3.111189 3.780616 2.543165 1.782883 1.787463 0.000000 4.886455 3.227050 3.397560 1.024509 2.480327 2.174879 3.647728 3.280633 2.833176 2.191909 3.128907 2.638025 4.412840 4.951425 2.049175 3.953129 4.741521 2.785527 4.321442 3.741459 2.239290 2.969185 4.096563 3.453716 2.682795 3.713230 5.042839 3.987469 5.232861 4.993910 5.522959 5.697572 0.000000 2.649284 3.866561 2.274158 4.446155 2.075380 2.571381 7.856448 6.962154 7.267500 5.835486 6.519292 6.832453 8.424890 9.165827 3.414417 1.103997 2.177416 6.187919 7.686284 8.158281 6.569927 5.960209 7.493586 6.065126 6.639767 7.780950 9.188993 7.728978 9.024598 9.104147 9.879267 9.726879 4.437764 0.000000 3.386280 2.656149 3.600546 4.024625 2.106463 3.281864 7.690186 6.720178 7.098059 5.151604 5.898434 6.314456 8.559820 8.792003 2.744939 1.104386 2.151826 6.188400 7.442871 8.019925 6.644662 4.959112 6.711113 5.371993 6.138460 7.098247 9.348328 8.067830 9.152310 8.518390 9.561767 9.372422 4.406132 1.808290 0.000000 2.079290 2.555299 4.464708 4.103603 2.750902 3.952367 7.028287 5.696192 6.972205 4.993981 5.025722 6.432115 7.795164 8.083210 2.905024 2.192782 1.101731 5.144362 6.087087 8.046627 6.616802 4.998469 5.844519 4.152539 6.692921 7.145606 8.772088 7.350627 8.099461 7.897652 9.030221 8.380359 4.620389 3.101075 2.562246 0.000000 2.078517 3.935967 4.513260 5.442807 3.452452 4.483688 8.614203 7.361589 8.408352 6.531111 6.755564 7.877139 9.278670 9.762407 4.166224 2.170644 1.105015 6.695437 7.798896 9.440417 7.909617 6.495649 7.605323 5.940793 7.962138 8.663970 10.217304 8.704126 9.634505 9.605184 10.662278 10.106538 5.790967 2.544972 2.456915 1.817280 0.000000 C11H20FN3O2 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 0 225.13500319999986 AuxInfo=1/0/N:13,14,11,12,8,9,17,16,10,15,7,1,4,6,5,2,3/E:(1,2)(3,4)(5,6)/CRV:10.3,14.2,16.1,17.1/rA:37FO1O1NNN2CCCCCCCCC3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s5;;s7;s7;s4;s8s10;s9s10;s7;s7;s2s4s5;s5;s1s16;s8;s8;s9;s9;s10;s11;s11;s12;s12;s13;s13;s13;s14;s14;s14;s4;s16;s16;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.8216317 0.2169814 0.2102323 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= 10153 NPrTT= 51138 LenC2= 9082 LenP2D= 29473. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 210 RedAO= T EigKep= 1.87D-03 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 205 205 205 205 205 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -844.171465687185 -844.251341344487 -0.079875657302 -844.254191771599 -0.002850427112 -843.640989786925 0.613201984674 -844.592195987980 -0.951206201054 -844.594983136628 -0.002787148648 -844.624064228991 -0.029081092363 -844.630934297859 -0.006870068868 -844.631519917012 -0.000585619153 -844.631531238746 -0.000011321734 -844.631589201648 -0.000057962902 -844.631589108564 0.000000093084 -844.631588423689 0.000000684875 -844.631589978832 -0.000001555144 -844.631590031778 -0.000000052945 -844.631590033738 -0.000000001961 -844.631590034294 -0.000000000556 -844.631590034343 -0.000000000049 -844.631590034356 -0.000000000014 -844.631590034 19 8.406389299297e+02 -4.572054933615e+03 1.588045541736e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=250283746. IVT= 153796 IEndB= 153796 NGot= 939524096 MDV= 693937211 LenX= 693937211 LenY= 693892670 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= 22155 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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=250140803. 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= 22155 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 9.50D-15 1.00D-09 XBig12= 3.13D+02 1.26D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 9.50D-15 1.00D-09 XBig12= 3.16D+02 4.83D+00. 111 vectors produced by pass 2 Test12= 9.50D-15 1.00D-09 XBig12= 8.39D-01 9.24D-02. 111 vectors produced by pass 3 Test12= 9.50D-15 1.00D-09 XBig12= 3.04D-04 1.20D-03. 61 vectors produced by pass 4 Test12= 9.50D-15 1.00D-09 XBig12= 3.96D-08 1.95D-05. 5 vectors produced by pass 5 Test12= 9.50D-15 1.00D-09 XBig12= 2.33D-12 1.95D-07. 2 vectors produced by pass 6 Test12= 9.50D-15 1.00D-09 XBig12= 5.81D-16 1.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 512 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 146.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 173.992 -0.943 148.921 0.090 -6.776 117.813 251.270 -11.289 329.532 -3.388 -31.301 191.677 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2563.300S 2017-06-27T13:22:39.000+02:00 -24.24714 -18.80700 -18.75703 -14.13614 -14.08940 -14.03729 -10.04812 -9.98194 -9.95938 -9.94888 -9.91542 -9.90606 -9.90036 -9.89692 -9.89309 -9.88515 -9.88308 -1.07053 -1.06541 -0.98381 -0.89294 -0.86176 -0.76642 -0.73149 -0.70726 -0.67831 -0.64552 -0.62376 -0.61824 -0.59833 -0.56282 -0.54408 -0.53417 -0.49631 -0.47867 -0.47043 -0.45500 -0.43650 -0.43327 -0.42519 -0.41163 -0.41019 -0.40018 -0.39257 -0.38890 -0.38274 -0.37831 -0.36826 -0.36212 -0.35396 -0.34219 -0.33992 -0.33520 -0.31794 -0.31662 -0.31470 -0.30390 -0.29761 -0.29021 -0.27652 -0.26841 -0.26339 -0.25530 -0.24162 -0.22808 -0.20988 -0.12502 -0.01459 0.02689 0.04932 0.06976 0.07761 0.08483 0.09306 0.09585 0.10067 0.10648 0.10923 0.11279 0.11700 0.12490 0.12835 0.13484 0.14628 0.14780 0.15294 0.15396 0.16642 0.16791 0.17006 0.17453 0.17975 0.18454 0.19312 0.19973 0.20178 0.20839 0.20916 0.21439 0.22850 0.23118 0.24664 0.25257 0.25743 0.25993 0.26983 0.27362 0.28249 0.29355 0.30806 0.31484 0.31927 0.32522 0.34316 0.34716 0.34954 0.35405 0.35716 0.36401 0.37294 0.37842 0.38747 0.39933 0.41439 0.42315 0.43254 0.43555 0.44687 0.45794 0.47786 0.48655 0.49078 0.51496 0.52312 0.53053 0.53243 0.56372 0.57417 0.58212 0.59164 0.62393 0.64798 0.66118 0.67904 0.69757 0.71104 0.72714 0.75290 0.77924 0.79121 0.80444 0.82321 0.84646 0.87017 0.88854 0.90293 0.92546 0.93288 0.94269 0.96238 0.97443 0.98344 0.98500 1.00970 1.02433 1.03447 1.05374 1.06160 1.06976 1.08197 1.08776 1.10927 1.11350 1.13113 1.14635 1.15803 1.16269 1.17301 1.19174 1.21609 1.22707 1.25870 1.28072 1.29665 1.32107 1.37727 1.39337 1.43497 1.45039 1.52468 1.67382 1.69386 1.85449 22.35817 22.43204 22.46083 22.56188 22.57446 22.61554 22.64334 22.65219 22.66797 22.68579 22.69007 31.29452 31.44735 31.50890 41.48360 41.54490 52.94075 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 F O O N N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.235577 -0.283448 -0.235556 -0.415821 -0.178984 0.044404 0.394852 -0.457376 -0.474616 -0.045559 -0.453124 -0.481044 -0.745139 -0.752995 0.339709 -0.389535 -0.190176 0.209171 0.204812 0.211840 0.192329 0.259922 0.211812 0.235437 0.219120 0.216205 0.210364 0.213633 0.213278 0.216471 0.212213 0.215246 0.346683 0.269067 0.246836 0.248341 0.207205 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 F O O N N N C C C C C C C C C C C -0.235577 -0.283448 -0.235556 -0.069138 -0.178984 0.044404 0.394852 -0.043392 -0.070447 0.214362 -0.005874 -0.045719 -0.107864 -0.109065 0.339709 0.126368 0.265370 0.00000 9.03426842e-01 -7.71701903e-01 -4.44040899e-01 1.73991603e+02 -9.43184118e-01 1.48920754e+02 9.00018651e-02 -6.77550516e+00 1.17812702e+02 -11.1884 -4.7008 -0.0004 -0.0003 0.0010 9.1171 17.8221 30.6973 45.0794 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1673 30.3087 45.0102 66.8490 69.0022 93.7493 120.8986 160.9545 182.0684 192.6369 213.5235 241.5263 249.4439 255.6167 284.5566 320.3941 332.7174 350.1750 358.6020 388.4657 395.9941 401.8158 437.9917 464.2147 486.5913 498.3826 529.4947 657.3361 669.9465 690.2959 708.8236 731.8430 769.6487 777.9191 819.3339 853.0005 870.4215 894.3635 921.9052 930.6398 939.1510 945.7008 976.6116 980.9481 998.6938 1007.7503 1015.3474 1041.8204 1052.7192 1100.5940 1113.9488 1136.1143 1142.5515 1168.8792 1176.5468 1184.5463 1205.6243 1249.1600 1261.1287 1267.5287 1291.3693 1294.1973 1310.0397 1322.9796 1334.6084 1344.3829 1355.5697 1361.4503 1366.9711 1371.9436 1374.0737 1385.6966 1394.5363 1425.2971 1455.0096 1458.0258 1460.1479 1467.0121 1467.4571 1471.1209 1474.6274 1483.8568 1488.2635 1492.0571 1653.6928 2949.1033 2962.6392 2965.5502 2972.7485 2990.1454 2992.0293 3015.3591 3022.8160 3023.3004 3029.1341 3031.1119 3049.4235 3052.5082 3059.8384 3061.5341 3065.9720 3070.3329 3091.2456 3115.1521 3501.4694 4.9322 4.7147 6.1527 4.0254 7.8621 6.4678 4.3945 3.0032 3.6197 1.3727 1.8861 1.2375 7.1642 4.0686 1.8696 3.0715 2.4275 2.8069 3.6830 2.5408 2.0527 2.0685 3.1357 5.0289 4.1658 2.7974 3.1397 2.1271 1.3091 2.8972 7.6617 5.8073 1.5719 3.9422 3.1501 2.3285 2.8233 2.1959 3.9116 1.6868 1.5810 1.9000 1.8896 1.6781 1.9920 1.4676 3.3010 2.0481 1.9648 1.1879 2.2265 2.0283 2.2358 1.3729 1.6895 2.3965 1.3572 2.5230 2.1271 1.5595 1.6026 1.4798 1.6844 1.3972 1.4441 1.3895 1.4937 1.4564 1.3530 1.3502 1.2043 3.6252 1.2181 1.1266 1.0722 1.0840 1.0925 1.1275 1.1090 1.0993 1.1107 1.0626 1.5384 1.0683 10.1567 1.0637 1.0439 1.0497 1.0389 1.0644 1.0643 1.0940 1.0935 1.0579 1.0890 1.0601 1.1010 1.1012 1.0995 1.0992 1.0986 1.0983 1.1041 1.1078 1.0770 0.0009 0.0026 0.0073 0.0106 0.0221 0.0335 0.0378 0.0458 0.0707 0.0300 0.0507 0.0425 0.2626 0.1566 0.0892 0.1858 0.1583 0.2028 0.2790 0.2259 0.1896 0.1968 0.3544 0.6385 0.5811 0.4094 0.5186 0.5415 0.3462 0.8134 2.2680 1.8326 0.5486 1.4056 1.2459 0.9982 1.2603 1.0349 1.9588 0.8608 0.8216 1.0012 1.0618 0.9514 1.1706 0.8781 2.0050 1.3098 1.2829 0.8478 1.6278 1.5425 1.7197 1.1051 1.3779 1.9812 1.1623 2.3196 1.9932 1.4762 1.5746 1.4604 1.7032 1.4409 1.5155 1.4796 1.6172 1.5905 1.4896 1.4973 1.3397 4.1013 1.3957 1.3485 1.3374 1.3577 1.3723 1.4297 1.4071 1.4017 1.4231 1.3785 2.0076 1.4013 16.3649 5.4508 5.3983 5.4391 5.4091 5.6070 5.6137 5.8609 5.8868 5.6974 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