Gaussian 09 GINC-KIMIK2079 CBGUSER 000265896 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 268.17949999999985 0 1 AuxInfo=1/0/N:21,8,9,10,18,19,16,17,6,20,13,14,7,12,15,11,5,4,2,3,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:39OO1O1O1CCC3CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s1s7;s2s7;s12;s13;s3s11s14;s13;s14;s16;s17s18;s1s4;s20;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24925.inp" -scrdir="/scratch/" chk=000265896.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000265896 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 14 14 16 16 17 17 18 18 19 20 21 21 21 11 20 12 15 20 6 8 9 10 7 22 23 11 12 24 25 26 27 28 29 30 31 32 15 13 14 16 15 17 18 33 19 34 19 35 36 21 37 38 39 1.3912 1.4024 1.2115 1.2079 1.2005 1.5598 1.5378 1.5419 1.5373 1.493 1.1161 1.1106 1.3454 1.5087 1.0947 1.0942 1.0973 1.0942 1.0954 1.095 1.0936 1.0976 1.0945 1.5067 1.4992 1.4074 1.3976 1.4955 1.3973 1.4022 1.0946 1.4021 1.0943 1.395 1.0907 1.0906 1.4848 1.1044 1.1037 1.1011 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 6 6 6 8 8 9 5 5 5 7 7 22 6 6 11 5 5 5 24 24 25 5 5 5 27 27 28 5 5 5 30 30 31 1 1 7 2 2 7 12 12 14 13 13 15 3 3 11 13 13 18 14 14 19 16 16 19 17 17 18 1 1 4 20 20 20 37 37 38 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 21 21 21 20 8 9 10 9 10 10 7 22 23 22 23 23 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 7 15 15 7 13 13 14 16 16 15 17 17 11 14 14 18 33 33 19 34 34 19 35 35 18 36 36 4 21 21 37 38 39 38 39 39 120.699 110.2211 107.6854 110.3108 109.3627 109.9557 109.2627 114.3017 108.563 109.6065 108.8177 110.1287 104.9923 125.2555 115.6181 119.1174 111.4085 111.7482 111.3062 107.1416 107.3629 107.64 111.8737 111.608 111.1577 107.553 107.2706 107.1289 111.7224 111.5409 111.3088 107.1473 107.4717 107.4092 123.9489 110.6039 125.2994 121.7182 121.3689 116.9125 121.3266 118.9094 119.7599 120.7548 120.0669 119.1768 122.2417 123.2002 114.558 120.0501 119.4242 120.525 119.9324 119.5005 120.5667 120.1181 119.6771 120.2045 120.0705 119.7013 120.2278 121.9449 106.8746 131.1788 110.3565 112.6011 111.109 106.8073 107.4362 108.3018 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 11 11 8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 5 5 22 22 23 23 6 6 12 12 6 6 11 11 1 1 7 7 2 2 7 7 12 12 16 16 12 12 14 14 13 13 17 17 13 13 15 15 13 13 33 33 14 14 34 34 16 16 35 35 1 1 1 4 4 4 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 11 11 20 20 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 21 7 15 4 21 7 22 23 7 22 23 7 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 11 12 11 12 11 12 1 15 1 15 2 13 2 13 3 14 3 14 14 16 14 16 15 17 15 17 18 33 18 33 3 11 3 11 19 34 19 34 19 35 19 35 18 36 18 36 17 36 17 36 37 38 39 37 38 39 -74.484 109.7352 5.8944 -174.531 -49.0698 72.5973 -173.2416 -168.2988 -46.6317 67.5294 72.5419 -165.7911 -51.63 -170.2733 69.9089 -50.474 -52.0702 -171.888 67.7291 67.9044 -51.9134 -172.2963 -57.0024 63.5658 -176.8977 -176.7773 -56.2092 63.3273 62.8236 -176.6082 -57.0717 64.2209 -55.6773 -175.6267 -174.0103 66.0915 -53.8579 -53.975 -173.8733 66.1773 -86.8902 94.2189 151.5828 -27.3081 37.0022 -141.8886 6.8898 -177.9506 -174.255 0.9046 9.6755 -170.0946 -169.2878 10.9422 -16.2955 163.7751 167.9931 -11.9363 168.6426 -10.6203 -11.5864 169.1506 0.3067 -179.2313 179.5635 0.0255 179.643 -0.0433 0.3682 -179.3181 -168.9771 10.9515 10.5649 -169.5065 -0.3924 179.3795 -179.9376 -0.1657 -0.3958 179.8267 179.287 -0.4905 0.3661 -179.8402 -179.4033 0.3903 0.0277 -179.7649 179.804 0.0114 106.9505 -12.2933 -133.9827 -73.5291 167.2272 45.5377 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 216 234 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11849 LenP2D= 38163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.73D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 216 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00227 0.00261 0.00280 0.00410 0.00602 0.00882 0.01077 0.01380 0.01442 0.01654 0.01701 0.01768 0.02077 0.02087 0.02090 0.02104 0.02111 0.02124 0.02257 0.03398 0.03954 0.04089 0.04453 0.04618 0.05111 0.05369 0.05393 0.05404 0.05486 0.05523 0.05532 0.05667 0.06242 0.06590 0.07311 0.07568 0.09860 0.13381 0.14710 0.15131 0.15424 0.15731 0.15828 0.15997 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16015 0.16024 0.16054 0.16134 0.16294 0.16623 0.17673 0.20383 0.22000 0.22612 0.23490 0.24505 0.24785 0.24921 0.25010 0.25089 0.25227 0.25607 0.27663 0.28337 0.28571 0.28752 0.28930 0.29909 0.31289 0.31559 0.32020 0.32319 0.32674 0.32854 0.33198 0.33272 0.33497 0.33573 0.33753 0.34115 0.34179 0.34243 0.34266 0.34283 0.34318 0.34325 0.34344 0.34400 0.34505 0.34727 0.34738 0.35260 0.35582 0.40131 0.41614 0.44903 0.45637 0.45692 0.46631 0.49158 0.56135 0.75583 0.95830 1.00133 RFO step: Lambda=-2.40238899D-07. 1 2 3 0.00178643 0.00000344 0.00000000 0.00000310 0.00000026 0.00000026 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 2.66351 2.73621 2.40566 2.40052 2.33948 2.98774 2.92941 2.93384 2.92970 2.85145 2.08867 2.08910 2.60316 2.83492 2.09080 2.09049 2.08690 2.09109 2.09031 2.08984 2.08925 2.08709 2.09111 2.83104 2.82986 2.68801 2.67357 2.81333 2.67424 2.66663 2.06811 2.66558 2.06826 2.67823 2.06942 2.06928 2.84310 2.08803 2.08275 2.07790 2.06117 1.94068 1.85992 1.93463 1.90760 1.91133 1.90877 2.02770 1.87199 1.87720 1.87716 1.90707 1.89957 2.15530 2.06227 2.06403 1.92038 1.94532 1.94512 1.87642 1.89439 1.87996 1.94161 1.93894 1.92849 1.88592 1.88263 1.88412 1.94157 1.94971 1.91937 1.87694 1.88968 1.88442 2.10027 2.00707 2.17133 2.09626 2.10709 2.07920 2.10862 2.08618 2.08838 2.09839 2.09620 2.08859 2.10208 2.14030 2.04028 2.09613 2.06606 2.12099 2.09348 2.06752 2.12218 2.09724 2.09307 2.09287 2.09493 2.09442 2.09383 2.12974 1.90433 2.24845 1.89414 1.93300 1.92152 1.87740 1.90594 1.93077 -2.21239 1.02683 0.38609 -2.79140 -0.95606 1.14368 -3.09869 -3.03336 -0.93362 1.10719 1.17446 -3.00898 -0.96817 -3.02523 1.17803 -0.92292 -0.97672 -3.05664 1.12560 1.11397 -0.96595 -3.06690 -1.00757 1.09422 -3.09820 -3.10632 -1.00454 1.08623 1.08461 -3.09680 -1.00603 1.01095 -1.08671 3.10439 -3.12466 1.06087 -1.03122 -1.03469 -3.13235 1.05874 -1.60484 1.59838 2.58139 -0.49858 0.52208 -2.55789 0.05778 3.09208 3.13769 -0.11119 0.06237 -3.11729 -3.02088 0.08265 0.01344 3.12106 -3.02601 0.08161 3.07421 -0.06454 -0.02908 3.11536 0.00025 -3.13689 3.13900 0.00185 3.13864 -0.00107 -0.00014 -3.13985 3.08511 -0.02171 -0.06092 3.11546 -0.00253 3.13632 -3.13970 -0.00084 -0.00090 3.14151 3.13875 -0.00202 0.00149 3.14122 -3.13728 0.00245 0.00023 -3.13950 3.14100 0.00127 1.35893 -0.69819 -2.83911 -1.82173 2.40434 0.26342 -0.00017 -0.00014 -0.00005 -0.00003 0.00012 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00001 -0.00002 0.00005 -0.00007 -0.00001 -0.00001 -0.00002 0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00004 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00002 -0.00001 -0.00001 0.00012 0.00005 -0.00001 -0.00003 -0.00002 -0.00001 0.00002 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00001 -0.00003 0.00003 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 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 0.00001 0.00001 -0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 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0.00004 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00010 0.00008 -0.00017 0.00007 0.00007 -0.00022 0.00005 -0.00009 0.00012 0.00176 0.00093 -0.00172 -0.00136 -0.00018 -0.00005 -0.00011 -0.00024 -0.00011 -0.00017 -0.00014 0.00000 -0.00006 -0.00030 -0.00028 -0.00033 -0.00024 -0.00021 -0.00026 -0.00021 -0.00018 -0.00023 -0.00014 -0.00016 -0.00013 -0.00038 -0.00040 -0.00037 -0.00041 -0.00043 -0.00040 0.00060 0.00056 0.00049 0.00078 0.00074 0.00066 0.00076 0.00072 0.00065 -0.00050 0.00012 -0.00061 0.00001 -0.00068 -0.00006 -0.00054 0.00037 -0.00115 -0.00025 -0.00032 0.00000 0.00027 0.00059 0.00069 0.00060 -0.00018 -0.00026 -0.00010 0.00004 -0.00043 -0.00029 -0.00010 0.00005 -0.00024 -0.00009 -0.00004 -0.00007 0.00010 0.00007 0.00035 0.00044 0.00020 0.00029 -0.00003 0.00005 0.00012 0.00020 0.00000 -0.00005 0.00003 -0.00002 0.00013 0.00004 0.00005 -0.00004 -0.00012 -0.00003 -0.00007 0.00002 0.00115 0.00100 0.00094 0.00155 0.00140 0.00134 -0.00038 -0.00078 -0.00011 -0.00007 0.00027 -0.00006 0.00000 -0.00006 0.00017 0.00010 0.00003 -0.00007 0.00008 -0.00019 -0.00003 -0.00004 -0.00007 0.00000 -0.00001 -0.00003 0.00002 -0.00007 -0.00004 0.00006 0.00012 -0.00003 -0.00002 -0.00012 0.00001 -0.00002 0.00000 -0.00003 0.00001 -0.00003 -0.00001 -0.00001 0.00002 0.00010 -0.00014 0.00000 0.00054 0.00056 -0.00002 -0.00042 -0.00014 -0.00006 0.00007 -0.00025 0.00031 -0.00018 0.00011 0.00008 -0.00006 -0.00011 0.00015 -0.00007 -0.00029 0.00017 -0.00004 -0.00001 0.00013 0.00004 0.00011 -0.00004 0.00001 -0.00009 -0.00005 0.00006 -0.00005 -0.00009 0.00001 0.00010 -0.00011 0.00014 -0.00006 0.00005 0.00000 0.00008 -0.00004 -0.00003 0.00004 -0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00004 0.00010 -0.00006 0.00001 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00004 0.00003 -0.00001 -0.00003 0.00004 0.00006 0.00036 -0.00042 -0.00032 0.00028 -0.00024 0.00029 -0.00038 0.00036 0.00023 0.00041 -0.00112 -0.00092 0.00115 0.00136 0.00136 0.00102 0.00123 0.00123 0.00117 0.00138 0.00138 0.00050 0.00060 0.00045 0.00073 0.00082 0.00067 0.00070 0.00079 0.00064 0.00103 0.00096 0.00102 0.00045 0.00038 0.00044 0.00056 0.00049 0.00055 0.00181 0.00177 0.00165 0.00220 0.00216 0.00204 0.00204 0.00200 0.00188 -0.00094 -0.00023 -0.00126 -0.00054 -0.00129 -0.00058 -0.00079 -0.00099 -0.00150 -0.00170 0.00018 0.00032 0.00085 0.00100 0.00116 0.00121 0.00135 0.00140 0.00008 0.00010 -0.00007 -0.00005 -0.00022 0.00001 -0.00024 -0.00001 -0.00003 -0.00007 -0.00001 -0.00005 -0.00033 -0.00037 -0.00055 -0.00059 -0.00001 0.00008 0.00022 0.00030 0.00004 -0.00004 0.00009 0.00000 0.00004 -0.00010 -0.00005 -0.00019 -0.00006 0.00008 0.00002 0.00016 0.00591 0.00559 0.00511 0.00615 0.00583 0.00535 2.66313 2.73543 2.40556 2.40045 2.33975 2.98768 2.92940 2.93378 2.92987 2.85155 2.08870 2.08903 2.60324 2.83473 2.09077 2.09045 2.08684 2.09109 2.09029 2.08981 2.08927 2.08702 2.09107 2.83110 2.82997 2.68798 2.67354 2.81321 2.67425 2.66661 2.06811 2.66555 2.06827 2.67820 2.06941 2.06927 2.84312 2.08813 2.08261 2.07790 2.06170 1.94125 1.85990 1.93421 1.90746 1.91127 1.90884 2.02746 1.87230 1.87703 1.87727 1.90715 1.89951 2.15519 2.06241 2.06396 1.92009 1.94549 1.94508 1.87641 1.89452 1.88001 1.94171 1.93889 1.92850 1.88583 1.88258 1.88419 1.94152 1.94963 1.91938 1.87704 1.88957 1.88455 2.10020 2.00711 2.17133 2.09634 2.10705 2.07917 2.10866 2.08616 2.08836 2.09838 2.09620 2.08859 2.10203 2.14040 2.04022 2.09615 2.06604 2.12100 2.09349 2.06751 2.12218 2.09725 2.09303 2.09291 2.09492 2.09440 2.09386 2.12980 1.90469 2.24804 1.89382 1.93327 1.92128 1.87769 1.90556 1.93113 -2.21217 1.02724 0.38497 -2.79232 -0.95491 1.14505 -3.09733 -3.03234 -0.93239 1.10841 1.17563 -3.00760 -0.96679 -3.02473 1.17863 -0.92247 -0.97599 -3.05582 1.12627 1.11466 -0.96516 -3.06626 -1.00653 1.09518 -3.09718 -3.10587 -1.00416 1.08667 1.08517 -3.09631 -1.00548 1.01277 -1.08494 3.10604 -3.12246 1.06302 -1.02918 -1.03265 -3.13035 1.06062 -1.60578 1.59815 2.58013 -0.49913 0.52079 -2.55846 0.05699 3.09110 3.13619 -0.11288 0.06255 -3.11697 -3.02002 0.08364 0.01460 3.12226 -3.02465 0.08301 3.07428 -0.06444 -0.02914 3.11532 0.00004 -3.13688 3.13876 0.00184 3.13862 -0.00114 -0.00014 -3.13990 3.08478 -0.02208 -0.06147 3.11486 -0.00254 3.13641 -3.13948 -0.00054 -0.00086 3.14147 3.13884 -0.00202 0.00153 3.14112 -3.13733 0.00227 0.00017 -3.13943 3.14103 0.00143 1.36484 -0.69260 -2.83400 -1.81558 2.41016 0.26876 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000173 0.000024 0.009665 0.001787 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.071046e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 3 4 5 5 5 5 6 6 6 7 7 8 8 8 9 9 9 10 10 10 11 12 13 13 14 14 16 16 17 17 18 18 19 20 21 21 21 11 20 12 15 20 6 8 9 10 7 22 23 11 12 24 25 26 27 28 29 30 31 32 15 13 14 16 15 17 18 33 19 34 19 35 36 21 37 38 39 1.4095 1.4479 1.273 1.2703 1.238 1.581 1.5502 1.5525 1.5503 1.5089 1.1053 1.1055 1.3775 1.5002 1.1064 1.1062 1.1043 1.1066 1.1061 1.1059 1.1056 1.1044 1.1066 1.4981 1.4975 1.4224 1.4148 1.4887 1.4151 1.4111 1.0944 1.4106 1.0945 1.4173 1.0951 1.095 1.5045 1.1049 1.1021 1.0996 -DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 11 6 6 6 8 8 9 5 5 5 7 7 22 6 6 11 5 5 5 24 24 25 5 5 5 27 27 28 5 5 5 30 30 31 1 1 7 2 2 7 12 12 14 13 13 15 3 3 11 13 13 18 14 14 19 16 16 19 17 17 18 1 1 4 20 20 20 37 37 38 1 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 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 21 21 21 20 8 9 10 9 10 10 7 22 23 22 23 23 11 12 12 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 7 15 15 7 13 13 14 16 16 15 17 17 11 14 14 18 33 33 19 34 34 19 35 35 18 36 36 4 21 21 37 38 39 38 39 39 118.0962 111.193 106.5654 110.8462 109.2974 109.5111 109.3642 116.1789 107.2574 107.5559 107.5531 109.267 108.8372 123.4897 118.1592 118.2602 110.0297 111.4585 111.4471 107.5111 108.5408 107.7139 111.2459 111.0929 110.4941 108.0552 107.8669 107.9523 111.2437 111.7104 109.9719 107.5405 108.2708 107.9691 120.3364 114.9964 124.4081 120.1067 120.7275 119.1293 120.815 119.5295 119.6552 120.2288 120.1035 119.6672 120.4402 122.63 116.8996 120.0995 118.3768 121.5236 119.9475 118.4601 121.5922 120.1632 119.924 119.9129 120.0309 120.0016 119.9674 122.025 109.11 128.827 108.5261 110.7525 110.095 107.5672 109.2025 110.6251 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 20 20 11 11 8 8 8 9 9 9 10 10 10 6 6 6 9 9 9 10 10 10 6 6 6 8 8 8 10 10 10 6 6 6 8 8 8 9 9 9 5 5 22 22 23 23 6 6 12 12 6 6 11 11 1 1 7 7 2 2 7 7 12 12 16 16 12 12 14 14 13 13 17 17 13 13 15 15 13 13 33 33 14 14 34 34 16 16 35 35 1 1 1 4 4 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 7 7 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 11 11 20 20 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 7 7 7 7 7 7 11 11 11 11 12 12 12 12 15 15 15 15 13 13 13 13 14 14 14 14 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 21 7 15 4 21 7 22 23 7 22 23 7 22 23 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 11 12 11 12 11 12 1 15 1 15 2 13 2 13 3 14 3 14 14 16 14 16 15 17 15 17 18 33 18 33 3 11 3 11 19 34 19 34 19 35 19 35 18 36 18 36 17 36 17 36 37 38 39 37 38 -126.7608 58.8331 22.1213 -159.9354 -54.7781 65.5281 -177.5421 -173.7987 -53.4926 63.4372 67.2917 -172.4021 -55.4723 -173.3332 67.4962 -52.8793 -55.9617 -175.1324 64.4922 63.8255 -55.3451 -175.7206 -57.7293 62.694 -177.514 -177.979 -57.5557 62.2363 62.1434 -177.4334 -57.6413 57.9233 -62.2639 177.8682 -179.0297 60.7831 -59.0848 -59.2835 -179.4706 60.6614 -91.9503 91.5804 147.9026 -28.5667 29.9131 -146.5562 3.3106 177.1634 179.7765 -6.3706 3.5737 -178.6074 -173.0835 4.7353 0.7698 178.8233 -173.3775 4.676 176.139 -3.6978 -1.6659 178.4973 0.0146 -179.7304 179.8512 0.1062 179.831 -0.0615 -0.0078 -179.9002 176.7636 -1.2437 -3.4903 178.5024 -0.1451 179.6982 -179.8915 -0.0483 -0.0518 179.995 179.8372 -0.116 0.0854 179.9788 -179.7528 0.1406 0.013 -179.8804 179.9662 0.0728 77.8609 -40.0034 -162.6691 -104.3774 137.7583 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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0.86507 0.92907 0.89956 0.13116 0.23083 0.15016 1.17439 0.81363 0.75701 0.42021 0.92428 0.89259 0.77260 -0.09632 -0.11700 0.13760 1.17422 0.81422 0.72380 0.71514 0.90475 0.90253 0.91867 0.18236 0.20160 0.22982 1.17424 0.81423 0.72683 0.69573 0.88984 0.91043 0.91804 0.18277 0.21669 0.22003 1.17423 0.81422 0.72460 0.70754 0.92025 0.90482 0.89856 0.23375 0.17222 0.18896 1.17439 0.81363 0.76435 0.41592 0.82578 0.88932 0.83609 0.01242 0.06376 0.16109 1.17449 0.81356 0.78622 0.38723 0.93641 0.83180 0.75006 0.21358 0.14866 0.14137 1.17431 0.81368 0.75349 0.46216 0.91129 0.91029 0.80665 -0.02028 -0.18327 0.12482 1.17431 0.81370 0.75315 0.47413 0.91814 0.90530 0.80666 -0.05032 -0.23605 0.15527 1.17447 0.81360 0.78699 0.34259 0.93713 0.87776 0.71359 0.21788 0.08875 0.17269 1.17436 0.81395 0.75471 0.55736 0.91227 0.93720 0.77360 0.04014 0.21018 0.20889 1.17436 0.81395 0.75523 0.55220 0.91043 0.93960 0.77314 0.04379 0.19906 0.21012 1.17440 0.81409 0.75763 0.52731 0.93096 0.91275 0.77298 0.10224 0.05278 0.18488 1.17440 0.81409 0.75750 0.52937 0.93785 0.90245 0.77630 0.14273 -0.00612 0.20218 1.17462 0.81395 0.81476 0.20257 0.79912 0.79875 0.86319 0.10287 0.11573 0.05374 1.17413 0.81433 0.72692 0.71326 0.91550 0.91658 0.93062 0.18580 0.19328 0.20534 0.50410 0.23302 0.51054 0.23444 0.51588 0.26277 0.51694 0.26808 0.51326 0.23953 0.51625 0.26471 0.51518 0.25983 0.51526 0.26408 0.51732 0.28047 0.51474 0.23468 0.51574 0.26863 0.51109 0.20220 0.51137 0.20312 0.51705 0.23905 0.51708 0.23879 0.50052 0.23818 0.50409 0.22600 0.50397 0.25282 -0.3319 -0.6505 -2.5525 2.6549 -99.0631 -125.4392 -131.4954 7.5956 -1.6169 -0.4277 19.6028 -6.7733 -12.8295 7.5956 -1.6169 -0.4277 -112.5692 39.4420 -24.7284 5.8415 12.2616 -25.3862 -21.7739 4.9195 -17.5930 -5.7949 -4395.9528 -2519.7624 -639.2080 66.1864 39.1263 61.8228 54.1341 -52.8542 29.9020 -1116.4957 -966.3920 -575.4040 -31.7015 -47.3387 -72.2533 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:21,8,9,10,18,19,16,17,6,20,13,14,7,12,15,11,5,4,2,3,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:39OO1O1O1CCC3CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s1s7;s2s7;s12;s13;s3s11s14;s13;s14;s16;s17s18;s1s4;s20;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.817757 0.000000 2.743400 5.479597 0.000000 2.351660 5.832358 3.056280 0.000000 3.657731 3.637195 5.724672 5.620392 0.000000 2.923199 2.861015 4.944938 4.425837 1.581045 0.000000 2.417744 2.405623 3.673021 3.804971 2.623272 1.508922 0.000000 4.650028 3.227445 6.144368 6.643018 1.550176 2.583563 3.089528 0.000000 4.793898 4.573485 7.122480 6.536278 1.552524 2.511912 3.909917 2.530623 0.000000 3.200028 4.816198 5.329181 5.443885 1.550332 2.578325 3.201465 2.532177 2.531797 0.000000 1.409466 3.623193 2.405489 2.809409 3.499193 2.543290 1.377532 4.114128 4.828513 3.493995 0.000000 3.778759 1.273023 4.207572 4.813883 3.515646 2.581454 1.500175 3.354944 4.741131 4.353129 2.470838 0.000000 4.291552 2.410643 3.692098 5.008380 4.827735 3.951082 2.584596 4.537288 6.163795 5.398835 2.884795 1.497496 0.000000 3.800481 3.692206 2.422708 4.314522 5.348462 4.465758 2.957984 5.285889 6.780669 5.548617 2.545365 2.539324 1.422434 0.000000 2.452650 4.210611 1.270301 3.123502 4.822305 3.944839 2.544468 5.137675 6.238817 4.720485 1.498124 2.939072 2.524277 1.488750 0.000000 5.706331 2.849533 4.872901 6.292678 5.884511 5.097440 3.874773 5.319619 7.139348 6.591188 4.299169 2.516460 1.414792 2.452833 3.818032 0.000000 4.962449 4.867636 2.879442 5.165995 6.719657 5.880832 4.372948 6.552146 8.175039 6.832445 3.847226 3.835106 2.458699 1.415146 2.510892 2.832236 0.000000 6.532454 4.259587 5.110529 6.899976 7.148181 6.368498 5.033043 6.574075 8.469683 7.697376 5.171820 3.814752 2.448537 2.826306 4.315043 1.411119 2.449349 0.000000 6.221875 5.093588 4.288550 6.415485 7.508345 6.698631 5.234154 7.109913 8.926650 7.802709 4.991405 4.330211 2.832764 2.446490 3.806200 2.451459 1.410564 1.417258 0.000000 1.447940 5.851028 2.877446 1.237997 4.960570 4.042929 3.553995 6.046938 5.916550 4.506794 2.450590 4.797437 5.124633 4.421953 3.017036 6.503999 5.377172 7.182688 6.700872 0.000000 2.405499 7.164594 3.763266 2.476231 5.658504 5.055694 4.786406 6.841211 6.482692 4.848696 3.697264 6.123435 6.468621 5.681883 4.206168 7.862002 6.537400 8.495818 7.914916 1.504503 0.000000 3.905442 2.433145 5.732875 5.063380 2.181324 1.105276 2.122368 2.834933 2.643776 3.507100 3.354681 2.629691 4.104287 4.889670 4.632276 5.039956 6.280156 6.393076 6.921460 4.888604 5.991364 0.000000 2.584302 3.827030 4.994951 3.862128 2.185469 1.105505 2.144727 3.516975 2.734724 2.749751 2.695827 3.436114 4.682647 4.969342 4.179899 5.915613 6.361481 7.119993 7.310576 3.449221 4.347876 1.798005 0.000000 5.450173 4.254264 6.985494 7.563664 2.191359 3.542727 4.145292 1.106404 2.736194 2.804155 5.064367 4.432622 5.537734 6.242792 6.062594 6.248014 7.454236 7.453379 7.989659 6.862758 7.496876 3.797319 4.352878 0.000000 4.393350 3.093437 5.438291 6.414331 2.209413 2.907594 2.848475 1.106241 3.507723 2.756531 3.689758 2.943776 3.847249 4.499426 4.456382 4.624296 5.676534 5.770513 6.223513 5.819875 6.652680 3.323276 3.874232 1.784502 0.000000 5.262347 2.656552 6.650798 7.015912 2.207831 2.789089 3.308881 1.104342 2.827132 3.506745 4.544365 3.195825 4.452375 5.448314 5.525722 5.027126 6.700574 6.357987 7.089041 6.589336 7.533288 2.599504 3.811071 1.794644 1.785150 0.000000 4.636315 5.194193 7.191727 6.175117 2.209046 2.733459 4.196628 3.507202 1.106559 2.807506 4.931211 5.238143 6.647419 7.129703 6.411918 7.726194 8.536675 9.035570 9.394178 5.558071 5.999787 2.946235 2.492088 3.773529 4.379400 3.831546 0.000000 5.454832 4.267219 7.653381 6.992974 2.206793 2.773677 4.164185 2.766120 1.106142 3.506392 5.280927 4.717159 6.197497 7.006580 6.653675 7.019958 8.397268 8.403594 9.014338 6.537737 7.262343 2.438283 3.142849 3.047634 3.812274 2.610320 1.790739 0.000000 5.530031 5.384311 7.821327 7.432425 2.198990 3.495811 4.783725 2.795347 1.105894 2.758882 5.634810 5.570613 6.939785 7.539371 6.993876 7.873203 8.901361 9.180535 9.639820 6.700823 7.109438 3.688387 3.737443 2.541356 3.790217 3.220892 1.788401 1.789034 0.000000 2.925717 5.440568 5.392209 5.001111 2.206341 2.818836 3.555668 3.507424 2.782977 1.105582 3.623185 4.908513 5.954827 5.965984 4.930876 7.237942 7.253659 8.325532 8.333143 4.001689 4.136252 3.781941 2.533147 3.811505 3.791207 4.376185 2.603326 3.815912 3.098789 0.000000 2.732672 4.712818 4.442328 5.077865 2.211357 2.860570 2.921988 2.803190 3.510400 1.104442 2.917655 4.018466 4.808473 4.770185 3.916086 6.029795 5.967519 7.009445 6.983526 4.113250 4.500847 3.878859 3.132664 3.196751 2.570814 3.803569 3.823490 4.379541 3.787516 1.782724 0.000000 4.229867 5.565800 6.220986 6.502423 2.190877 3.541286 4.210532 2.763734 2.775389 1.106568 4.534681 5.219497 6.241311 6.428742 5.665183 7.345955 7.659310 8.438118 8.577155 5.508882 5.681271 4.344221 3.760880 2.578455 3.066682 3.801555 3.168075 3.782122 2.541567 1.792734 1.788394 0.000000 6.297775 2.503321 5.820323 6.973272 5.879218 5.166136 4.185890 5.168194 6.984411 6.795239 4.899183 2.694544 2.161270 3.434891 4.683669 1.094395 3.926398 2.191769 3.453033 7.175695 8.552430 4.900270 6.071497 6.057873 4.615970 4.666298 7.648379 6.710445 7.696944 7.499250 6.377658 7.490737 0.000000 5.056189 5.818767 2.543206 5.070311 7.293520 6.473332 4.978220 7.254488 8.767012 7.203247 4.177761 4.700229 3.439711 2.162571 2.694048 3.926424 1.094479 3.451938 2.192056 5.265489 6.268674 6.990578 6.821298 8.122546 6.364455 7.519563 9.045370 9.090304 9.475141 7.523761 6.271085 8.026034 5.020386 0.000000 7.609962 4.919874 6.184782 7.946105 8.007955 7.270439 6.005300 7.311290 9.275765 8.636531 6.237163 4.690382 3.440192 3.921391 5.410124 2.175366 3.440325 1.095088 2.180772 8.264482 9.588128 7.194566 8.067347 8.142261 6.532108 6.993225 9.894587 9.126299 9.961943 9.310855 7.978677 9.332227 2.529660 4.359352 0.000000 7.133653 6.165912 4.956196 7.190471 8.571697 7.777798 6.302086 8.151225 10.005757 8.802236 5.970727 5.425203 3.927773 3.439223 4.684714 3.442307 2.175642 2.181300 1.095017 7.512934 8.662430 8.013471 8.363315 8.998184 7.231442 8.143509 10.469069 10.105724 10.702677 9.322666 7.938266 9.554083 4.359978 2.531516 2.510327 0.000000 2.791723 7.550642 3.436420 3.075030 6.114214 5.640157 5.176565 7.140601 7.088324 5.148422 3.952565 6.422134 6.574192 5.622078 4.146935 7.936966 6.312086 8.434748 7.718171 2.130918 1.104936 6.636375 5.087199 7.748047 6.804794 7.905778 6.720487 7.915899 7.634295 4.571318 4.603095 5.893955 8.713994 5.904205 9.526537 8.381293 0.000000 2.527102 7.201050 4.457364 3.255690 5.152918 4.794074 4.818556 6.429199 5.824608 4.210770 3.934444 6.260484 6.809470 6.182066 4.722101 8.223493 7.165938 8.981246 8.516520 2.157160 1.102143 5.767008 4.029524 6.970668 6.365728 7.188237 5.279931 6.689493 6.350701 3.359300 4.040317 4.942165 8.822589 6.996254 10.070157 9.327173 1.780653 0.000000 3.344811 7.943347 4.495580 2.672243 6.554130 5.841655 5.623073 7.803843 7.252458 5.824121 4.562269 6.929563 7.252462 6.442487 5.004642 8.621355 7.224479 9.215615 8.594355 2.146945 1.099577 6.690712 5.027383 8.481237 7.665762 8.440616 6.656576 7.986038 7.915412 5.029104 5.557636 6.656731 9.317577 6.894786 10.297875 9.297113 1.796991 1.810406 0.000000 0.3778653 0.2685343 0.1750368 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= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 13203 NPrTT= 67656 LenC2= 11766 LenP2D= 37642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.59D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -957.772464803911 -957.641576701243 0.130888102668 -958.078624861337 -0.437048160094 -957.977948758204 0.100676103133 -958.204591294626 -0.226642536421 -958.260646938629 -0.056055644003 -958.263708163300 -0.003061224671 -958.264907520653 -0.001199357353 -958.265014929155 -0.000107408502 -958.265021065072 -0.000006135917 -958.265237710462 -0.000216645391 -958.265240360753 -0.000002650291 -958.265239327884 0.000001032869 -958.265241671898 -0.000002344014 -958.265241727232 -0.000000055334 -958.265241733860 -0.000000006628 -958.265241734047 -0.000000000186 -958.265241734125 -0.000000000078 -958.265241734169 -0.000000000045 -958.265241734 19 9.548323197050e+02 -5.648555088344e+03 2.029111701788e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.30581735e-01 -2.55930721e-01 -1.00422071e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001874451 -0.000867799 -0.011015716 0.010013369 -0.068225428 0.042133276 -0.008066264 0.080405339 -0.020059748 0.000367550 -0.003556496 0.067597014 0.004369142 -0.003047759 0.000505247 0.011811581 0.001559435 0.014270978 -0.000137433 -0.021668678 0.013379683 -0.000861709 -0.003827261 0.001279929 -0.000716896 -0.001419100 0.000021010 -0.004396936 0.001775966 -0.004635654 -0.016787563 0.016197919 -0.012484406 -0.011924873 0.068705924 -0.040326806 0.007834617 -0.003193160 0.002846843 0.006790090 0.006631183 -0.000702329 0.007346720 -0.081954155 0.020839174 -0.004629257 -0.011426666 0.003903235 -0.007584371 0.009152234 -0.004586108 -0.004488628 -0.012422541 0.003690040 -0.007713498 0.009940708 -0.005762011 0.004829421 0.007482215 -0.054518094 0.015312481 0.014270830 -0.009186766 -0.002712784 0.002191375 -0.006740251 -0.000937921 -0.002554830 -0.003631181 0.004999780 -0.002874374 -0.004975519 -0.005804171 0.004220382 -0.003865480 -0.001594186 -0.003015343 0.003768436 0.004250841 0.005950691 0.003931344 -0.003186507 -0.004527708 0.004706278 0.003061000 -0.002618450 -0.006431117 0.006216818 0.004533160 0.004528675 -0.002298995 0.000865267 -0.001979530 0.003272231 -0.005334946 -0.005207100 0.001433185 0.000431589 0.000281698 0.001417962 0.000569219 0.000290777 -0.002493808 -0.001797920 -0.000057230 -0.002883432 0.000595277 -0.001099885 -0.000554964 0.000277642 0.002434084 -0.002381222 -0.002147313 0.003715285 0.000703082 0.000723573 0.003141926 0.081954155 0.018194829 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -958.289449751808 -958.289468451281 -0.000018699473 -958.289464402094 0.000004049187 -958.289468831044 -0.000004428950 -958.289468943600 -0.000000112555 -958.289468964913 -0.000000021313 -958.289468968078 -0.000000003165 -958.289468968189 -0.000000000111 -958.289468968194 -0.000000000005 -958.289468968224 -0.000000000030 -958.289468968 10 9.536096519942e+02 -5.585658554010e+03 1.998533005635e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 203128 IEndB= 203128 NGot= 402653184 MDV= 402527459 LenX= 402527459 LenY= 402466502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.824570 -18.779539 -18.777608 -18.773003 -10.049390 -10.011757 -10.008073 -9.996268 -9.949614 -9.944541 -9.943757 -9.935804 -9.935468 -9.932940 -9.932029 -9.920292 -9.917321 -9.903977 -9.881774 -9.877820 -9.876216 -1.028609 -0.971782 -0.965168 -0.955137 -0.813676 -0.776204 -0.742299 -0.715980 -0.709751 -0.697098 -0.652099 -0.620725 -0.613823 -0.611251 -0.600748 -0.569241 -0.548417 -0.522827 -0.501032 -0.482321 -0.461709 -0.450662 -0.442377 -0.433676 -0.424994 -0.415292 -0.407927 -0.405372 -0.403341 -0.394998 -0.392325 -0.384343 -0.379225 -0.371427 -0.369137 -0.360227 -0.351878 -0.349625 -0.343801 -0.340369 -0.331336 -0.326766 -0.323247 -0.316336 -0.313874 -0.297582 -0.286726 -0.280715 -0.278325 -0.259626 -0.252850 -0.251609 -0.235022 -0.230783 -0.222380 -0.153790 -0.086737 -0.068458 -0.055250 -0.016426 0.020047 0.049794 0.081883 0.089857 0.098901 0.108871 0.111198 0.114283 0.116904 0.117287 0.121835 0.128160 0.134935 0.136076 0.139071 0.143363 0.149997 0.153705 0.163696 0.165695 0.169206 0.174871 0.179106 0.180618 0.183712 0.189011 0.190634 0.200698 0.209300 0.222964 0.226418 0.231730 0.235308 0.238623 0.246652 0.250015 0.253987 0.261753 0.265990 0.269311 0.276376 0.282534 0.291860 0.297585 0.300946 0.302232 0.313794 0.318768 0.322497 0.337456 0.338518 0.343927 0.349189 0.350679 0.355903 0.357785 0.366197 0.369971 0.374377 0.377767 0.389849 0.391165 0.393052 0.401792 0.409128 0.416880 0.425584 0.432101 0.436276 0.465435 0.472865 0.479317 0.485433 0.492107 0.500061 0.505224 0.519146 0.527993 0.539627 0.541971 0.553066 0.562889 0.577751 0.586290 0.601275 0.608390 0.614560 0.628744 0.639166 0.665982 0.680887 0.688615 0.701716 0.737436 0.745357 0.765928 0.774582 0.811792 0.830689 0.850062 0.858437 0.861798 0.869594 0.887021 0.897490 0.930042 0.934567 0.937733 0.959374 0.980625 0.986439 0.988815 1.000881 1.009995 1.019344 1.025231 1.039693 1.070282 1.078358 1.087020 1.096270 1.105908 1.123979 1.131007 1.134224 1.134764 1.158543 1.169114 1.178057 1.197545 1.208576 1.233923 1.264354 1.282837 1.292007 1.307054 1.320097 1.365643 1.451396 1.460176 1.648916 1.689600 1.722136 1.799026 22.270577 22.363092 22.446841 22.521040 22.544587 22.556057 22.591992 22.600448 22.620723 22.645337 22.651024 22.672981 22.678407 22.687325 22.699207 22.754407 22.771757 41.513234 41.532484 41.537850 41.572823 29.114611 29.116487 29.116802 29.116580 15.958426 15.953639 15.954140 15.953767 15.952862 15.951673 15.951909 15.955364 15.955715 15.953911 15.953890 15.961688 15.954705 15.955806 15.956453 15.956387 15.956256 2.477164 2.639836 2.610481 2.820342 1.564464 1.594252 1.402813 1.633078 1.690368 1.571579 1.684187 1.612605 1.345137 1.351393 1.667506 1.558150 1.680222 1.654280 1.339227 1.461903 1.588831 1.559095 1.509911 1.496238 1.518617 1.271678 1.439380 1.283638 1.254047 1.168001 1.164918 2.218299 1.692269 1.451972 1.505583 1.254656 1.579857 1.537445 1.358368 1.365430 1.370886 1.556116 1.414702 1.190783 1.061951 1.723196 1.794695 1.403390 1.358595 1.681077 1.315357 1.966082 1.942078 2.365626 2.382001 1.958382 1.598608 1.837333 1.952708 1.949038 1.883852 2.178775 1.220144 1.369230 1.482601 1.369942 1.340492 1.156678 1.383712 1.674125 1.300248 1.220915 1.150749 1.410605 1.311104 1.335692 1.549295 1.313607 1.225823 1.079107 1.123003 1.472007 1.165931 1.748551 1.578290 1.278195 1.316003 1.400955 1.327494 1.483659 1.409737 2.066845 1.410355 1.511114 1.498736 1.356571 1.526710 1.373364 1.574624 1.495836 1.470855 1.387982 1.310491 1.822377 1.879962 1.370061 2.098992 1.629054 1.766875 1.766499 2.094906 1.870824 1.679340 1.824089 1.685621 1.932785 1.952634 1.741514 1.912760 1.762073 1.267037 1.760164 1.492077 2.180299 1.675670 1.974396 2.869935 2.233180 1.915333 2.322290 2.771649 2.011361 2.708815 2.495848 2.037651 2.051811 2.333806 2.296645 2.242341 2.197957 2.023641 1.945654 2.023256 2.032158 2.502337 3.290715 2.034855 2.267875 2.334135 2.842368 2.318100 2.310824 2.467043 2.605304 2.468815 1.967098 2.407292 2.638118 2.754427 2.753257 2.868207 2.746226 2.717702 2.569992 2.742949 2.818399 2.679870 2.726506 3.043450 2.874383 3.028171 2.933661 2.946656 2.873414 2.761844 2.781919 2.738642 2.655856 2.797417 2.697521 2.766205 2.739708 2.888094 2.722465 2.865783 2.670033 2.882202 2.753934 2.884981 2.865049 2.730613 2.866081 2.944269 2.830140 2.773753 2.887027 2.716530 3.058005 3.084374 2.920253 5.117394 5.175804 5.283283 5.446056 57.413322 57.405422 57.410519 57.415504 57.404284 57.402558 57.397944 57.405748 57.394765 57.398193 57.400858 57.385907 57.390636 57.390120 57.397678 57.398953 57.383477 105.844728 105.844138 105.842293 105.839851 9.536096519942D+02 PT10333.300S Sun Mar 4 17:06:26 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.272380 -0.134765 -0.121820 -0.172079 0.362336 -0.633073 0.321008 -0.767103 -0.748818 -0.739157 0.043251 -0.183388 0.246863 0.285720 -0.125451 -0.382651 -0.371882 -0.230010 -0.230734 0.260697 -0.775772 0.262881 0.255019 0.221354 0.214971 0.247211 0.219038 0.224994 0.220664 0.202207 0.250585 0.215637 0.286711 0.285500 0.243894 0.244126 0.261301 0.269904 0.243211 0.00000 -10.01176 -10.00807 -9.99627 -9.94961 -9.94454 -9.94376 -9.93580 -9.93547 -9.93294 -9.93203 -9.92029 -9.91732 -9.90398 -9.88177 -9.87782 -9.87622 -1.02861 -0.97178 -0.96517 -0.95514 -0.81368 -0.77620 -0.74230 -0.71598 -0.70975 -0.69710 -0.65210 -0.62072 -0.61382 -0.61125 -0.60075 -0.56924 -0.54842 -0.52283 -0.50103 -0.48232 -0.46171 -0.45066 -0.44238 -0.43368 -0.42499 -0.41529 -0.40793 -0.40537 -0.40334 -0.39500 -0.39232 -0.38434 -0.37922 -0.37143 -0.36914 -0.36023 -0.35188 -0.34962 -0.34380 -0.34037 -0.33134 -0.32677 -0.32325 -0.31634 -0.31387 -0.29758 -0.28673 -0.28071 -0.27832 -0.25963 -0.25285 -0.25161 -0.23502 -0.23078 -0.22238 -0.15379 -0.08674 -0.06846 -0.05525 -0.01643 0.02005 0.04979 0.08188 0.08986 0.09890 0.10887 0.11120 0.11428 0.11690 0.11729 0.12184 0.12816 0.13493 0.13608 0.13907 0.14336 0.15000 0.15371 0.16370 0.16569 0.16921 0.17487 0.17911 0.18062 0.18371 0.18901 0.19063 0.20070 0.20930 0.22296 0.22642 0.23173 0.23531 0.23862 0.24665 0.25001 0.25399 0.26175 0.26599 0.26931 0.27638 0.28253 0.29186 0.29759 0.30095 0.30223 0.31379 0.31877 0.32250 0.33746 0.33852 0.34393 0.34919 0.35068 0.35590 0.35778 0.36620 0.36997 0.37438 0.37777 0.38985 0.39117 0.39305 0.40179 0.40913 0.41688 0.42558 0.43210 0.43628 0.46543 0.47287 0.47932 0.48543 0.49211 0.50006 0.50522 0.51915 0.52799 0.53963 0.54197 0.55307 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13236 0.85928 0.94543 0.91791 1.14268 1.05980 1.22650 0.35278 0.22216 0.42685 1.13255 0.85910 0.97729 0.87449 1.35156 1.04040 0.96468 0.42333 0.22935 0.32734 1.13256 0.85910 0.97851 0.87417 1.34299 1.04029 0.97172 0.42370 0.22779 0.33100 1.13255 0.85911 0.98061 0.85480 1.08163 1.25202 1.03960 0.32108 0.40770 0.25700 1.17445 0.81405 0.73103 0.47054 0.84798 0.85212 0.83752 -0.01316 -0.02179 -0.00273 1.17425 0.81408 0.71973 0.70738 0.86162 0.92550 0.89349 0.11058 0.20872 0.15364 1.17443 0.81367 0.75664 0.45806 0.91698 0.90136 0.74861 -0.10286 -0.11300 0.17587 1.17426 0.81425 0.72369 0.71283 0.90152 0.89188 0.91177 0.17396 0.19366 0.22347 1.17428 0.81425 0.72536 0.70282 0.88106 0.90673 0.91074 0.17609 0.21485 0.21543 1.17427 0.81426 0.72511 0.70039 0.91349 0.89829 0.89001 0.23290 0.16455 0.18387 1.17446 0.81365 0.76653 0.42473 0.80242 0.89800 0.82111 0.05971 0.01261 0.15096 1.17456 0.81359 0.78325 0.42584 0.93330 0.83599 0.71571 0.21324 0.10696 0.17143 1.17434 0.81371 0.75176 0.48560 0.91215 0.90572 0.79333 -0.04758 -0.22436 0.16361 1.17433 0.81372 0.75115 0.49681 0.91414 0.90255 0.79951 -0.07783 -0.26799 0.16581 1.17454 0.81362 0.78493 0.37826 0.93038 0.84377 0.72128 0.22127 0.07508 0.16291 1.17439 0.81396 0.75549 0.56676 0.91205 0.94181 0.75434 0.03878 0.20937 0.21101 1.17439 0.81396 0.75620 0.56163 0.91076 0.94378 0.75331 0.04013 0.20134 0.21069 1.17443 0.81411 0.75784 0.54007 0.93819 0.90388 0.75609 0.10595 0.03066 0.20442 1.17443 0.81411 0.75733 0.54231 0.94221 0.89854 0.75847 0.12650 0.00457 0.21118 1.17476 0.81394 0.81700 0.24486 0.81224 0.77783 0.80597 0.09067 0.10661 0.08931 1.17416 0.81433 0.72825 0.71212 0.90169 0.91573 0.93342 0.17697 0.17826 0.21141 0.50806 0.24367 0.51093 0.26449 0.51111 0.28051 0.51269 0.28028 0.50926 0.24892 0.51147 0.27742 0.51093 0.27049 0.51082 0.27308 0.51128 0.28199 0.51262 0.26300 0.51077 0.28409 0.50973 0.19885 0.50990 0.20044 0.51461 0.24324 0.51460 0.24290 0.49928 0.23044 0.50334 0.24657 0.50493 0.24718 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.285752 -0.180097 -0.181820 -0.186092 0.309981 -0.569001 0.270239 -0.721289 -0.721604 -0.697143 0.075820 -0.173890 0.271733 0.327791 -0.106044 -0.377953 -0.366204 -0.225629 -0.229645 0.266821 -0.746333 0.248276 0.224586 0.208376 0.207033 0.241817 0.211111 0.218586 0.216099 0.206734 0.224383 0.205144 0.291417 0.289661 0.242144 0.242497 0.270278 0.250084 0.247886 0.00000 -7.87179360e-02 -1.71482264e-01 -7.01080124e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2001 -0.4359 -1.7820 1.8454 -96.4636 -128.7203 -130.5745 6.6993 0.3253 -2.0611 22.1226 -10.1342 -11.9884 6.6993 0.3253 -2.0611 -125.0113 40.0964 -12.9104 12.1657 19.0447 -5.3599 -9.9559 -3.4327 -24.8678 2.5240 -4236.7493 -3119.4536 -585.9160 183.4240 94.2983 216.8068 -51.3076 52.3901 -37.2364 -1160.7715 -926.5757 -667.0440 -25.9380 -5.1351 6.3972 0 -958.289469 5.259E-9 4.835E-5 16.4475856,-7.5345258,-8.9130598,4.9807834,0.24185,-1.53236 C01 [X(C17H18O4)] -0.0787179 -0.1714823 -0.7010801 @ -0.000190758 0.000056679 0.000157488 -0.000016808 0.000042729 -0.000025319 0.000010059 -0.000027807 -0.000001476 -0.000054364 0.000030273 0.000112282 -0.000049989 -0.000061229 0.000035572 0.000066948 0.000033029 -0.000005589 -0.000088648 -0.000117577 -0.000032026 0.000000643 -0.000027525 -0.000028288 -0.000015572 -0.000006363 -0.000014143 -0.000017513 0.000051172 -0.000041191 0.000179803 0.000132819 -0.000043485 0.000083180 0.000003799 0.000052139 -0.000026074 0.000006196 -0.000021522 0.000033593 0.000012139 -0.000003545 -0.000057740 -0.000006367 -0.000011075 -0.000004355 0.000011611 -0.000005479 -0.000016215 -0.000004466 0.000012936 0.000004613 0.000016453 -0.000001359 0.000009806 -0.000004719 -0.000005391 0.000094223 -0.000141659 -0.000191601 0.000067704 -0.000014837 0.000041070 0.000003481 0.000004675 0.000021817 -0.000002179 -0.000022155 -0.000016215 0.000009498 0.000022280 0.000000267 0.000009360 -0.000012545 -0.000003675 0.000001029 0.000021310 -0.000014825 0.000002972 -0.000013864 0.000001906 -0.000003563 0.000003516 -0.000003915 -0.000004009 0.000008458 0.000002190 0.000013274 -0.000008263 0.000000772 0.000008036 -0.000005582 0.000018860 -0.000001570 0.000007279 0.000011560 0.000001048 0.000000524 -0.000007295 0.000002955 0.000003989 -0.000001918 0.000002610 0.000001169 -0.000006142 0.000004622 0.000007070 0.000002841 -0.000018342 0.000009337 0.000001578 -0.000018111 -0.000001135 0.000001221 -0.000023645 -0.000010412 0.000010973 268.17949999999985 AuxInfo=1/0/N:21,8,9,10,18,19,16,17,6,20,13,14,7,12,15,11,5,4,2,3,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:39OO1O1O1CCC3CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s1s7;s2s7;s12;s13;s3s11s14;s13;s14;s16;s17s18;s1s4;s20;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000265896 EM64L-G09RevD.01 4-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.17949999999985 0 1 AuxInfo=1/0/N:21,8,9,10,18,19,16,17,6,20,13,14,7,12,15,11,5,4,2,3,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:39OO1O1O1CCC3CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s1s7;s2s7;s12;s13;s3s11s14;s13;s14;s16;s17s18;s1s4;s20;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12629.inp" -scrdir="/scratch/" chk=000265896-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 000265896 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 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000241 0.000081 0.071165 0.025389 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.141846e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1675.2264144502 246 576 246 76 76 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:21,8,9,10,18,19,16,17,6,20,13,14,7,12,15,11,5,4,2,3,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:39OO1O1O1CCC3CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s1s7;s2s7;s12;s13;s3s11s14;s13;s14;s16;s17s18;s1s4;s20;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.817757 0.000000 2.743400 5.479596 0.000000 2.351660 5.832358 3.056280 0.000000 3.657731 3.637196 5.724671 5.620392 0.000000 2.923200 2.861015 4.944938 4.425838 1.581044 0.000000 2.417743 2.405624 3.673020 3.804970 2.623272 1.508923 0.000000 4.650029 3.227445 6.144368 6.643018 1.550176 2.583562 3.089528 0.000000 4.793899 4.573485 7.122480 6.536278 1.552524 2.511912 3.909917 2.530623 0.000000 3.200028 4.816198 5.329181 5.443885 1.550332 2.578325 3.201465 2.532177 2.531798 0.000000 1.409466 3.623193 2.405489 2.809409 3.499193 2.543290 1.377532 4.114128 4.828514 3.493995 0.000000 3.778758 1.273023 4.207572 4.813883 3.515646 2.581454 1.500175 3.354944 4.741131 4.353129 2.470837 0.000000 4.291552 2.410643 3.692097 5.008380 4.827735 3.951083 2.584596 4.537288 6.163795 5.398836 2.884795 1.497496 0.000000 3.800480 3.692205 2.422708 4.314522 5.348462 4.465758 2.957984 5.285888 6.780669 5.548617 2.545365 2.539324 1.422434 0.000000 2.452650 4.210611 1.270301 3.123502 4.822305 3.944840 2.544468 5.137676 6.238818 4.720485 1.498125 2.939072 2.524277 1.488750 0.000000 5.706331 2.849533 4.872901 6.292679 5.884512 5.097440 3.874774 5.319620 7.139349 6.591189 4.299170 2.516461 1.414792 2.452834 3.818033 0.000000 4.962448 4.867635 2.879441 5.165995 6.719657 5.880832 4.372947 6.552146 8.175039 6.832445 3.847226 3.835106 2.458699 1.415146 2.510892 2.832236 0.000000 6.532455 4.259587 5.110529 6.899977 7.148182 6.368499 5.033044 6.574076 8.469683 7.697377 5.171821 3.814753 2.448538 2.826307 4.315043 1.411119 2.449350 0.000000 6.221874 5.093588 4.288549 6.415485 7.508345 6.698632 5.234155 7.109914 8.926651 7.802710 4.991405 4.330212 2.832764 2.446491 3.806200 2.451460 1.410564 1.417258 0.000000 1.447940 5.851028 2.877446 1.237997 4.960570 4.042929 3.553994 6.046939 5.916550 4.506794 2.450590 4.797437 5.124633 4.421953 3.017036 6.504000 5.377172 7.182689 6.700872 0.000000 2.405499 7.164594 3.763265 2.476231 5.658504 5.055694 4.786406 6.841212 6.482692 4.848696 3.697264 6.123435 6.468621 5.681883 4.206168 7.862003 6.537400 8.495819 7.914916 1.504503 0.000000 3.905442 2.433146 5.732875 5.063380 2.181324 1.105275 2.122368 2.834933 2.643775 3.507099 3.354680 2.629691 4.104287 4.889670 4.632276 5.039956 6.280156 6.393077 6.921460 4.888604 5.991364 0.000000 2.584302 3.827030 4.994950 3.862127 2.185468 1.105505 2.144726 3.516975 2.734724 2.749751 2.695826 3.436113 4.682647 4.969341 4.179898 5.915613 6.361480 7.119993 7.310576 3.449221 4.347875 1.798005 0.000000 5.450173 4.254265 6.985494 7.563665 2.191360 3.542727 4.145293 1.106404 2.736195 2.804156 5.064367 4.432622 5.537734 6.242791 6.062594 6.248014 7.454235 7.453379 7.989659 6.862759 7.496876 3.797320 4.352878 0.000000 4.393350 3.093437 5.438291 6.414331 2.209414 2.907593 2.848475 1.106241 3.507723 2.756532 3.689758 2.943776 3.847249 4.499426 4.456382 4.624296 5.676533 5.770513 6.223513 5.819875 6.652681 3.323275 3.874232 1.784502 0.000000 5.262347 2.656553 6.650797 7.015911 2.207831 2.789089 3.308881 1.104342 2.827133 3.506745 4.544364 3.195824 4.452374 5.448313 5.525722 5.027125 6.700574 6.357987 7.089041 6.589335 7.533288 2.599504 3.811071 1.794644 1.785149 0.000000 4.636314 5.194192 7.191726 6.175116 2.209045 2.733459 4.196627 3.507201 1.106558 2.807505 4.931211 5.238142 6.647419 7.129702 6.411918 7.726194 8.536674 9.035570 9.394178 5.558071 5.999787 2.946234 2.492088 3.773529 4.379400 3.831546 0.000000 5.454833 4.267219 7.653381 6.992974 2.206793 2.773677 4.164186 2.766119 1.106142 3.506393 5.280927 4.717159 6.197498 7.006580 6.653676 7.019959 8.397269 8.403595 9.014339 6.537738 7.262344 2.438283 3.142850 3.047635 3.812274 2.610320 1.790739 0.000000 5.530031 5.384312 7.821327 7.432425 2.198991 3.495811 4.783725 2.795347 1.105894 2.758882 5.634810 5.570613 6.939786 7.539371 6.993877 7.873204 8.901361 9.180536 9.639821 6.700823 7.109439 3.688387 3.737444 2.541356 3.790218 3.220893 1.788401 1.789033 0.000000 2.925717 5.440568 5.392208 5.001111 2.206341 2.818836 3.555667 3.507425 2.782978 1.105582 3.623185 4.908513 5.954827 5.965984 4.930876 7.237943 7.253659 8.325532 8.333144 4.001689 4.136252 3.781940 2.533147 3.811506 3.791208 4.376186 2.603326 3.815912 3.098790 0.000000 2.732673 4.712818 4.442328 5.077866 2.211357 2.860570 2.921988 2.803190 3.510401 1.104442 2.917656 4.018466 4.808473 4.770184 3.916086 6.029795 5.967519 7.009445 6.983526 4.113251 4.500848 3.878859 3.132664 3.196751 2.570815 3.803569 3.823490 4.379541 3.787516 1.782725 0.000000 4.229868 5.565801 6.220987 6.502424 2.190878 3.541287 4.210532 2.763735 2.775390 1.106568 4.534682 5.219498 6.241312 6.428742 5.665183 7.345955 7.659310 8.438119 8.577156 5.508883 5.681272 4.344221 3.760880 2.578455 3.066683 3.801555 3.168075 3.782123 2.541568 1.792735 1.788394 0.000000 6.297775 2.503321 5.820323 6.973272 5.879218 5.166136 4.185891 5.168194 6.984412 6.795239 4.899184 2.694544 2.161270 3.434891 4.683669 1.094394 3.926398 2.191769 3.453034 7.175695 8.552430 4.900271 6.071497 6.057873 4.615969 4.666297 7.648379 6.710445 7.696944 7.499250 6.377658 7.490737 0.000000 5.056189 5.818767 2.543206 5.070311 7.293520 6.473333 4.978220 7.254488 8.767012 7.203247 4.177761 4.700229 3.439711 2.162571 2.694047 3.926425 1.094479 3.451938 2.192056 5.265489 6.268674 6.990578 6.821298 8.122545 6.364455 7.519563 9.045369 9.090305 9.475141 7.523761 6.271085 8.026034 5.020386 0.000000 7.609962 4.919873 6.184782 7.946106 8.007955 7.270439 6.005300 7.311290 9.275765 8.636531 6.237163 4.690382 3.440192 3.921391 5.410123 2.175366 3.440325 1.095087 2.180772 8.264482 9.588128 7.194566 8.067346 8.142261 6.532107 6.993224 9.894586 9.126300 9.961943 9.310855 7.978676 9.332227 2.529660 4.359353 0.000000 7.133653 6.165913 4.956196 7.190471 8.571697 7.777799 6.302086 8.151226 10.005759 8.802237 5.970728 5.425204 3.927774 3.439224 4.684714 3.442307 2.175643 2.181301 1.095017 7.512934 8.662430 8.013472 8.363315 8.998184 7.231443 8.143509 10.469069 10.105726 10.702678 9.322666 7.938267 9.554084 4.359979 2.531516 2.510328 0.000000 2.791723 7.550641 3.436420 3.075029 6.114214 5.640158 5.176564 7.140601 7.088325 5.148422 3.952565 6.422134 6.574191 5.622077 4.146935 7.936966 6.312085 8.434748 7.718170 2.130918 1.104936 6.636374 5.087199 7.748048 6.804794 7.905778 6.720487 7.915900 7.634295 4.571317 4.603096 5.893956 8.713994 5.904205 9.526537 8.381293 0.000000 2.527102 7.201049 4.457363 3.255689 5.152918 4.794074 4.818556 6.429199 5.824609 4.210771 3.934444 6.260484 6.809470 6.182066 4.722101 8.223493 7.165937 8.981246 8.516520 2.157160 1.102143 5.767008 4.029523 6.970668 6.365728 7.188236 5.279931 6.689494 6.350701 3.359300 4.040318 4.942166 8.822589 6.996253 10.070157 9.327173 1.780653 0.000000 3.344811 7.943347 4.495580 2.672243 6.554129 5.841656 5.623072 7.803843 7.252458 5.824121 4.562269 6.929562 7.252462 6.442486 5.004642 8.621356 7.224479 9.215615 8.594354 2.146945 1.099576 6.690711 5.027383 8.481237 7.665762 8.440616 6.656576 7.986039 7.915412 5.029103 5.557636 6.656731 9.317577 6.894786 10.297875 9.297113 1.796990 1.810405 0.000000 C17H18O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 268.17949999999985 AuxInfo=1/0/N:21,8,9,10,18,19,16,17,6,20,13,14,7,12,15,11,5,4,2,3,1/E:(2,3,4)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,18.1,19.1,20.1/rA:39OO1O1O1CCC3CCCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s5;s5;s5;s1s7;s2s7;s12;s13;s3s11s14;s13;s14;s16;s17s18;s1s4;s20;s6;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;s16;s17;s18;s19;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3778653 0.2685342 0.1750368 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= 13203 NPrTT= 67656 LenC2= 11766 LenP2D= 37642. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 246 RedAO= T EigKep= 1.59D-04 NBF= 246 NBsUse= 246 1.00D-06 EigRej= -1.00D+00 NBFU= 246 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= 239 239 239 239 239 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -957.795053515174 -957.908175374549 -0.113121859375 -957.898705524427 0.009469850122 -955.789586233460 2.109119290967 -955.789603796343 -0.000017562883 -954.730604911834 1.058998884509 -955.792766115119 -1.062161203285 -938.805146725367 16.987619389752 -955.128569548832 -16.323422823465 -958.014809237329 -2.886239688497 -957.893803359547 0.121005877782 -957.997539293537 -0.103735933990 -958.278939275012 -0.281399981475 -958.282888689420 -0.003949414408 -958.289050889399 -0.006162199980 -958.289315683587 -0.000264794187 -958.289431478505 -0.000115794919 -958.289451638587 -0.000020160081 -958.289454525459 -0.000002886872 -958.289455188092 -0.000000662633 -958.289455272226 -0.000000084134 -958.289455278153 -0.000000005927 -958.289455279332 -0.000000001180 -958.289455279963 -0.000000000630 -958.289455280123 -0.000000000160 -958.289455280124 -0.000000000001 -958.289455280 26 9.536097622539e+02 -5.585658903335e+03 1.998533271351e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=469255795. IVT= 203536 IEndB= 203536 NGot= 939524096 MDV= 477802790 LenX= 477802790 LenY= 477741833 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= 30381 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=469063794. 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= 30381 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.29D-14 1.00D-09 XBig12= 9.13D+02 1.98D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.29D-14 1.00D-09 XBig12= 6.03D+02 3.89D+00. 117 vectors produced by pass 2 Test12= 1.29D-14 1.00D-09 XBig12= 1.26D+00 9.12D-02. 117 vectors produced by pass 3 Test12= 1.29D-14 1.00D-09 XBig12= 6.50D-04 1.61D-03. 75 vectors produced by pass 4 Test12= 1.29D-14 1.00D-09 XBig12= 7.89D-08 3.04D-05. 12 vectors produced by pass 5 Test12= 1.29D-14 1.00D-09 XBig12= 1.13D-11 3.72D-07. 3 vectors produced by pass 6 Test12= 1.29D-14 1.00D-09 XBig12= 3.70D-15 6.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 558 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 205.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 255.544 -4.810 234.356 8.048 20.979 126.310 429.430 14.007 588.209 22.352 116.784 252.153 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4026.500S Sun Mar 4 17:23:22 2018 -18.82456 -18.77953 -18.77761 -18.77300 -10.04938 -10.01175 -10.00807 -9.99626 -9.94962 -9.94454 -9.94375 -9.93580 -9.93547 -9.93293 -9.93203 -9.92029 -9.91732 -9.90399 -9.88177 -9.87781 -9.87622 -1.02860 -0.97178 -0.96516 -0.95513 -0.81367 -0.77620 -0.74230 -0.71598 -0.70975 -0.69710 -0.65210 -0.62072 -0.61382 -0.61125 -0.60074 -0.56924 -0.54842 -0.52282 -0.50103 -0.48232 -0.46171 -0.45066 -0.44238 -0.43367 -0.42499 -0.41529 -0.40793 -0.40537 -0.40334 -0.39499 -0.39233 -0.38434 -0.37922 -0.37143 -0.36914 -0.36022 -0.35188 -0.34962 -0.34380 -0.34037 -0.33134 -0.32676 -0.32324 -0.31633 -0.31387 -0.29758 -0.28673 -0.28071 -0.27833 -0.25962 -0.25284 -0.25161 -0.23502 -0.23078 -0.22238 -0.15379 -0.08674 -0.06845 -0.05524 -0.01642 0.02005 0.04981 0.08188 0.08986 0.09891 0.10888 0.11120 0.11429 0.11691 0.11729 0.12184 0.12817 0.13494 0.13607 0.13909 0.14336 0.15000 0.15371 0.16371 0.16570 0.16920 0.17488 0.17910 0.18063 0.18372 0.18902 0.19064 0.20070 0.20931 0.22297 0.22643 0.23173 0.23533 0.23862 0.24667 0.25002 0.25398 0.26176 0.26600 0.26931 0.27638 0.28252 0.29187 0.29761 0.30097 0.30224 0.31380 0.31880 0.32252 0.33748 0.33856 0.34395 0.34919 0.35070 0.35590 0.35782 0.36621 0.37000 0.37440 0.37777 0.38984 0.39116 0.39306 0.40180 0.40914 0.41691 0.42558 0.43208 0.43628 0.46544 0.47287 0.47933 0.48542 0.49209 0.50008 0.50522 0.51917 0.52803 0.53962 0.54199 0.55310 0.56290 0.57772 0.58632 0.60129 0.60839 0.61456 0.62875 0.63917 0.66599 0.68088 0.68862 0.70175 0.73746 0.74539 0.76593 0.77458 0.81181 0.83070 0.85008 0.85844 0.86182 0.86961 0.88701 0.89748 0.93004 0.93456 0.93776 0.95938 0.98063 0.98645 0.98880 1.00087 1.00998 1.01935 1.02523 1.03970 1.07029 1.07837 1.08704 1.09629 1.10592 1.12398 1.13101 1.13425 1.13476 1.15857 1.16912 1.17808 1.19755 1.20858 1.23396 1.26438 1.28284 1.29201 1.30706 1.32010 1.36564 1.45143 1.46018 1.64891 1.68960 1.72215 1.79906 22.27058 22.36310 22.44684 22.52104 22.54459 22.55606 22.59200 22.60045 22.62073 22.64534 22.65103 22.67298 22.67841 22.68733 22.69921 22.75441 22.77176 41.51324 41.53249 41.53786 41.57283 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.285869 -0.180065 -0.181834 -0.186153 0.310434 -0.569172 0.270000 -0.721395 -0.721639 -0.697245 0.075752 -0.173870 0.271737 0.327850 -0.105953 -0.377940 -0.366190 -0.225641 -0.229659 0.267079 -0.746348 0.248376 0.224543 0.208352 0.207057 0.241859 0.211090 0.218559 0.216087 0.206749 0.224380 0.205161 0.291396 0.289654 0.242136 0.242502 0.270285 0.250052 0.247883 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 O O O O C C C C C C C C C C C C C C C C C -0.285869 -0.180065 -0.181834 -0.186153 0.310434 -0.096253 0.270000 -0.064128 -0.075903 -0.060954 0.075752 -0.173870 0.271737 0.327850 -0.105953 -0.086544 -0.076536 0.016495 0.012843 0.267079 0.021871 0.00000 4.42570519e-02 -1.83788130e-01 7.00965075e-01 2.55544170e+02 -4.81042041e+00 2.34356058e+02 8.04766102e+00 2.09792058e+01 1.26310021e+02 -9.2733 -1.6614 -0.0009 -0.0006 -0.0006 8.4435 32.4849 43.2046 45.9405 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 32.3679 43.1670 45.7991 54.6672 65.8373 81.0344 114.7890 123.8543 129.6304 164.3902 185.3417 211.3465 217.5364 244.1638 251.2540 268.4208 286.2771 294.6579 319.6859 340.4557 350.2571 371.4781 373.2515 404.2178 408.3361 427.6929 440.2016 443.8702 474.4520 495.9953 529.5187 552.4161 611.0438 636.1458 661.7436 687.9479 696.1879 725.6319 746.8087 764.8942 807.1606 818.4767 842.3920 886.2661 911.7571 923.8609 929.5381 931.2352 941.7748 942.0098 979.7134 995.9489 1003.9007 1014.1125 1024.9035 1032.4390 1036.6714 1050.1329 1086.9930 1132.6495 1143.4619 1173.3211 1178.2333 1198.9093 1207.7135 1222.8625 1259.4445 1288.9655 1295.8305 1313.3622 1326.2036 1374.7178 1380.1522 1381.0377 1400.7466 1404.7421 1439.4077 1445.3905 1449.4872 1452.5565 1456.3383 1462.7879 1464.3104 1471.2885 1480.7401 1483.6770 1492.1344 1534.0908 1549.3560 1585.3207 1606.9203 1616.3113 1702.8549 2966.1018 2971.0470 2976.6986 2999.1210 3008.8172 3059.3878 3063.0947 3064.5987 3068.6200 3072.2475 3078.9085 3084.1879 3100.3759 3139.0390 3143.6062 3153.3865 3163.9465 3173.5707 2.8664 5.0344 4.5805 5.1418 4.4024 4.2806 1.1152 6.1905 4.8818 7.4680 6.3614 1.2608 1.7236 2.5803 4.7439 1.2048 1.2859 2.2488 5.2505 6.5055 2.6156 2.7227 7.1435 3.3866 2.1642 3.8986 3.9103 4.2485 4.9021 5.5192 3.4372 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