Gaussian 09 GINC-KIMIK2034 CBGUSER 000101795 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 268.17949999999985 0 1 AuxInfo=1/0/N:21,20,16,18,12,13,15,14,8,19,17,7,9,5,11,10,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3/rA:37OOOOCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s2s5;s6;s1s7;s2s9;s7;s9;s10;s11;s12;s3s14s16;s13;s4s15s18;s3;s4;s5;s6;s8;s8;s12;s13;s14;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14152.inp" -scrdir="/scratch/" chk=000101795.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 000101795 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 18 18 20 20 20 21 21 21 6 10 8 11 17 20 19 21 6 7 8 22 9 23 10 12 24 25 11 13 14 15 16 26 18 27 17 28 19 29 17 30 19 31 32 33 34 35 36 37 1.4534 1.3722 1.4305 1.3699 1.3622 1.4262 1.361 1.4269 1.5394 1.4884 1.5202 1.0975 1.5103 1.0977 1.3873 1.3838 1.0955 1.098 1.3999 1.4025 1.3816 1.397 1.3976 1.0846 1.3953 1.0873 1.3954 1.083 1.3937 1.0873 1.4043 1.0872 1.393 1.0846 1.0953 1.0949 1.0954 1.0953 1.0954 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 17 19 6 6 6 7 7 8 1 1 1 5 5 9 5 5 10 2 2 2 5 5 24 6 6 11 1 1 7 2 2 9 7 7 16 9 9 18 10 10 17 11 11 19 12 12 17 3 3 14 13 13 19 4 4 15 3 3 3 32 32 33 4 4 4 35 35 36 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 10 11 20 21 7 8 22 8 22 22 5 9 23 9 23 23 10 12 12 5 24 25 24 25 25 11 13 13 7 14 14 9 15 15 16 26 26 18 27 27 17 28 28 19 29 29 17 30 30 14 16 16 19 31 31 15 18 18 32 33 34 33 34 34 35 36 37 36 37 37 104.5787 113.7645 117.0278 117.0813 99.5629 112.3739 110.03 116.4854 107.558 110.2668 108.328 109.4355 108.1781 113.2187 109.4002 108.1676 109.0476 130.27 120.6046 113.1288 107.0625 108.5293 110.564 110.5489 106.7433 121.0931 119.9917 118.9077 113.5536 124.323 122.1231 123.057 116.4104 120.4974 118.2922 121.3634 120.3421 120.5477 120.2028 119.2471 117.7561 117.6626 124.5804 120.0262 120.1086 119.8627 120.6663 119.3997 119.9321 119.781 119.6655 120.5533 120.0214 116.1028 123.8744 120.0395 119.9915 119.969 111.568 107.1758 111.5626 106.9627 112.258 106.9585 111.5526 111.5506 107.1698 112.2828 106.9605 106.9693 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 10 6 6 11 11 11 8 8 20 20 17 17 17 21 21 19 19 19 7 7 7 8 8 8 22 22 22 6 6 8 8 22 22 6 6 6 7 7 7 22 22 22 1 1 5 5 23 23 5 5 12 12 5 5 10 10 6 6 13 13 6 6 11 11 1 1 7 7 2 2 9 9 7 7 26 26 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 6 6 6 10 10 8 8 8 11 11 17 17 20 20 20 19 19 21 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 19 19 19 19 5 9 23 7 14 5 24 25 9 15 14 16 32 33 34 15 18 35 36 37 1 9 23 1 9 23 1 9 23 10 12 10 12 10 12 2 24 25 2 24 25 2 24 25 11 13 11 13 11 13 1 14 1 14 16 26 16 26 2 15 2 15 18 27 18 27 17 28 17 28 19 29 19 29 17 30 17 30 19 31 19 31 3 16 3 16 4 18 4 18 3 14 3 14 4 15 4 15 21.0274 -102.8413 139.5216 -11.6151 168.6021 -53.8615 -175.9099 69.2118 27.2067 -154.9434 -0.1591 -179.9948 -63.1335 -179.9116 63.3184 179.9603 0.0004 63.2232 -63.2404 179.9867 -21.6931 99.876 -139.4087 -145.6398 -24.0707 96.6445 91.0772 -147.3537 -26.6385 14.6879 -168.5748 135.7 -47.5626 -99.9964 76.741 52.3808 172.4479 -69.5679 -61.5621 58.5051 176.4893 175.5311 -64.4017 53.5825 119.5661 -59.4266 -1.3789 179.6284 -122.7901 58.2171 -2.7275 177.0606 -179.8356 -0.0474 -176.9519 2.5012 -0.5355 178.9177 0.852 -176.9131 179.8554 2.0903 177.9284 -1.51 -1.0862 179.4753 -179.7014 -0.0334 0.5337 -179.7983 -179.7039 0.8659 -1.7952 178.7746 0.6266 -179.877 -178.8323 0.6641 -0.2183 -179.8049 179.2255 -0.3611 179.732 -0.4338 0.0891 179.9233 -179.4969 0.463 -0.0653 179.8945 179.6922 -0.1422 0.1985 -179.6359 -179.5032 0.5369 0.0497 -179.9102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 218 222 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= 12561 NPrTT= 64750 LenC2= 10943 LenP2D= 35395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 3.66D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00167 0.01003 0.01337 0.01342 0.01431 0.01472 0.01628 0.01810 0.02067 0.02073 0.02098 0.02107 0.02124 0.02130 0.02149 0.02164 0.02169 0.02186 0.02202 0.02209 0.02211 0.02233 0.02245 0.02257 0.03467 0.03900 0.04256 0.05253 0.05556 0.06126 0.06966 0.08177 0.09890 0.10033 0.10270 0.10698 0.10708 0.11755 0.11901 0.14867 0.15518 0.15992 0.15997 0.16000 0.16000 0.16000 0.16007 0.16009 0.16033 0.16068 0.16185 0.17389 0.19395 0.20528 0.22164 0.22566 0.22891 0.23504 0.24038 0.24085 0.24695 0.24863 0.25000 0.25216 0.25727 0.27139 0.29125 0.30992 0.32035 0.33586 0.33936 0.34003 0.34006 0.34192 0.34199 0.34202 0.34205 0.34251 0.34440 0.35106 0.35130 0.35157 0.35437 0.35522 0.36344 0.36903 0.39171 0.40283 0.40670 0.41496 0.42195 0.42541 0.43333 0.44389 0.44940 0.45861 0.45998 0.46731 0.47087 0.47717 0.48279 0.49223 0.52662 0.55064 0.56504 RFO step: Lambda=-5.44775655D-08. 1 2 3 0.00260585 0.00000220 0.00000000 0.00000109 0.00000027 0.00000027 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 D97 D98 2.89606 2.66036 2.78796 2.65859 2.65435 2.76631 2.65038 2.76805 2.95619 2.88213 2.90376 2.09761 2.86243 2.08301 2.66326 2.65839 2.08232 2.09786 2.69112 2.67139 2.65518 2.65924 2.66878 2.07125 2.66236 2.07161 2.68423 2.06380 2.66830 2.06472 2.68504 2.06614 2.68597 2.06571 2.09300 2.07863 2.09327 2.09249 2.09275 2.07844 1.85019 1.99342 2.05117 2.05313 1.78532 1.95281 1.91323 2.02877 1.91511 1.86700 1.83508 1.90066 1.80537 1.97907 1.97629 1.95325 1.90045 2.30199 2.07925 1.97550 1.82532 1.89097 1.94287 1.92206 1.90355 2.12996 2.09755 2.05276 1.97326 2.15589 2.15382 2.13584 2.02732 2.12002 2.08540 2.11215 2.08562 2.13325 2.06808 2.08137 2.03366 2.10225 2.14723 2.08531 2.09932 2.09852 2.09578 2.12166 2.06573 2.15900 2.00574 2.11844 2.07156 2.09217 2.11942 2.00845 2.17150 2.10316 1.94239 1.83552 1.94395 1.91500 1.91127 1.91438 1.94354 1.94392 1.83334 1.91291 1.91438 1.91424 0.35390 -1.77243 2.43087 -0.20738 2.95564 -0.88703 -3.00480 1.24992 0.36167 -2.78141 -0.01327 3.12372 -1.06211 -3.13457 1.07609 3.13486 0.00599 1.07020 -1.07092 3.14122 -0.35909 1.71542 -2.31774 -2.54271 -0.46821 1.78182 1.67224 -2.53644 -0.28641 0.24933 -2.95309 2.38199 -0.82044 -1.78065 1.30011 0.93810 2.98823 -1.18146 -1.10373 0.94640 3.05990 3.03359 -1.19946 0.91404 2.00469 -1.05305 -0.03167 -3.08942 -2.29342 0.93202 -0.03292 3.08727 -3.12268 -0.00249 -3.07639 0.07075 -0.00069 -3.13674 0.10460 -3.03543 -3.11879 0.02436 3.04367 -0.06413 -0.01771 -3.12551 3.12014 -0.03153 0.00217 3.13368 3.13268 0.00010 -0.01039 3.14023 0.00401 -3.13292 3.14014 0.00321 -0.00275 -3.13546 3.10480 -0.02791 3.13799 0.00128 0.00676 -3.12995 -3.14046 -0.01105 -0.00788 3.12152 -3.14148 -0.00437 -0.00440 3.13271 -3.13749 0.01748 -0.00493 -3.13314 -0.00008 0.00004 0.00004 0.00007 0.00003 0.00002 0.00004 0.00003 0.00000 -0.00005 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00002 -0.00003 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 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 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 -0.00008 -0.00004 0.00015 0.00009 -0.00003 0.00003 -0.00004 0.00012 -0.00014 0.00017 -0.00003 -0.00015 0.00000 -0.00001 -0.00002 -0.00003 -0.00002 0.00003 -0.00004 -0.00005 -0.00013 -0.00003 0.00001 -0.00002 0.00002 0.00001 -0.00004 0.00006 -0.00001 -0.00001 -0.00002 -0.00004 -0.00002 0.00002 -0.00004 0.00002 0.00002 0.00002 -0.00004 0.00015 -0.00031 0.00010 0.00001 0.00013 -0.00004 0.00005 -0.00021 0.00015 -0.00006 0.00015 -0.00001 -0.00008 0.00020 -0.00016 -0.00010 0.00012 -0.00008 -0.00004 -0.00008 -0.00003 0.00007 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0.00014 -0.00011 0.00017 -0.00016 -0.00004 0.00004 0.00021 0.00007 -0.00003 0.00007 0.00001 0.00021 -0.00017 0.00015 -0.00002 -0.00009 0.00000 -0.00004 0.00000 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00011 -0.00003 0.00000 0.00001 0.00001 -0.00002 -0.00003 0.00006 -0.00002 -0.00003 -0.00001 -0.00005 -0.00003 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00003 0.00026 -0.00040 -0.00008 0.00002 0.00018 -0.00005 0.00008 -0.00030 0.00021 -0.00010 0.00019 -0.00004 0.00000 0.00028 -0.00021 -0.00022 0.00018 -0.00012 -0.00004 -0.00011 0.00006 0.00004 -0.00006 -0.00005 0.00014 0.00001 0.00001 -0.00004 0.00002 -0.00008 0.00006 -0.00027 0.00017 0.00010 0.00003 0.00000 -0.00003 -0.00001 0.00003 -0.00002 -0.00005 0.00012 -0.00006 -0.00009 0.00012 -0.00003 -0.00004 0.00007 -0.00003 -0.00004 -0.00001 0.00005 0.00000 0.00006 -0.00006 -0.00005 0.00001 0.00003 0.00001 -0.00002 0.00003 0.00002 -0.00005 0.00002 -0.00001 0.00003 0.00000 -0.00004 0.00001 0.00001 -0.00174 -0.00217 -0.00189 0.00088 0.00090 -0.00186 -0.00176 -0.00197 0.00191 0.00176 -0.00022 -0.00008 0.00018 0.00016 0.00014 -0.00014 0.00009 0.00001 0.00005 0.00002 0.00189 0.00212 0.00187 0.00216 0.00239 0.00214 0.00226 0.00249 0.00224 -0.00142 -0.00116 -0.00152 -0.00127 -0.00170 -0.00144 -0.00045 -0.00049 -0.00039 -0.00044 -0.00048 -0.00038 -0.00044 -0.00048 -0.00038 -0.00204 -0.00178 -0.00243 -0.00217 -0.00218 -0.00192 0.00036 0.00033 0.00014 0.00012 -0.00031 -0.00035 -0.00003 -0.00007 0.00024 0.00040 -0.00001 0.00015 -0.00039 -0.00039 -0.00015 -0.00015 -0.00011 -0.00007 -0.00008 -0.00005 0.00013 0.00020 -0.00002 0.00004 -0.00009 -0.00008 -0.00005 -0.00005 0.00001 0.00005 0.00001 0.00005 0.00010 -0.00004 0.00006 -0.00008 0.00010 -0.00012 0.00004 -0.00019 0.00000 0.00013 -0.00001 0.00012 -0.00012 0.00012 -0.00016 0.00009 2.89591 2.66033 2.78800 2.65880 2.65442 2.76628 2.65045 2.76806 2.95639 2.88196 2.90391 2.09759 2.86234 2.08302 2.66322 2.65839 2.08231 2.09783 2.69109 2.67136 2.65515 2.65913 2.66875 2.07124 2.66237 2.07162 2.68421 2.06377 2.66836 2.06470 2.68501 2.06613 2.68591 2.06568 2.09300 2.07861 2.09328 2.09249 2.09275 2.07842 1.85045 1.99302 2.05109 2.05315 1.78550 1.95276 1.91332 2.02847 1.91532 1.86690 1.83527 1.90063 1.80537 1.97935 1.97608 1.95302 1.90063 2.30186 2.07921 1.97538 1.82538 1.89102 1.94281 1.92200 1.90369 2.12997 2.09756 2.05273 1.97328 2.15582 2.15388 2.13557 2.02750 2.12012 2.08544 2.11215 2.08559 2.13324 2.06811 2.08135 2.03361 2.10236 2.14716 2.08522 2.09944 2.09848 2.09574 2.12173 2.06571 2.15897 2.00572 2.11849 2.07156 2.09224 2.11936 2.00841 2.17152 2.10319 1.94241 1.83550 1.94397 1.91502 1.91122 1.91440 1.94353 1.94395 1.83334 1.91287 1.91439 1.91424 0.35216 -1.77459 2.42897 -0.20650 2.95654 -0.88889 -3.00656 1.24795 0.36358 -2.77966 -0.01349 3.12364 -1.06193 -3.13441 1.07623 3.13471 0.00608 1.07021 -1.07087 3.14124 -0.35720 1.71754 -2.31587 -2.54056 -0.46582 1.78396 1.67450 -2.53395 -0.28417 0.24791 -2.95426 2.38046 -0.82170 -1.78235 1.29867 0.93765 2.98774 -1.18185 -1.10417 0.94592 3.05952 3.03315 -1.19994 0.91366 2.00265 -1.05483 -0.03410 -3.09159 -2.29561 0.93010 -0.03256 3.08760 -3.12254 -0.00237 -3.07670 0.07040 -0.00072 -3.13681 0.10484 -3.03503 -3.11880 0.02452 3.04328 -0.06452 -0.01786 -3.12566 3.12003 -0.03160 0.00209 3.13364 3.13281 0.00030 -0.01041 3.14027 0.00392 -3.13301 3.14009 0.00317 -0.00274 -3.13541 3.10481 -0.02786 3.13809 0.00124 0.00682 -3.13003 -3.14036 -0.01117 -0.00785 3.12134 -3.14148 -0.00424 -0.00441 3.13284 -3.13761 0.01761 -0.00508 -3.13305 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000078 0.000012 0.008526 0.002605 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.156948e-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 2 3 3 4 4 5 5 5 5 6 6 7 7 8 8 9 9 10 11 12 12 13 13 14 14 15 15 16 16 18 18 20 20 20 21 21 21 6 10 8 11 17 20 19 21 6 7 8 22 9 23 10 12 24 25 11 13 14 15 16 26 18 27 17 28 19 29 17 30 19 31 32 33 34 35 36 37 1.5325 1.4078 1.4753 1.4069 1.4046 1.4639 1.4025 1.4648 1.5643 1.5252 1.5366 1.11 1.5147 1.1023 1.4093 1.4068 1.1019 1.1101 1.4241 1.4136 1.4051 1.4072 1.4123 1.0961 1.4089 1.0962 1.4204 1.0921 1.412 1.0926 1.4209 1.0934 1.4214 1.0931 1.1076 1.1 1.1077 1.1073 1.1074 1.0999 -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 = -0.0001|-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 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 6 8 17 19 6 6 6 7 7 8 1 1 1 5 5 9 5 5 10 2 2 2 5 5 24 6 6 11 1 1 7 2 2 9 7 7 16 9 9 18 10 10 17 11 11 19 12 12 17 3 3 14 13 13 19 4 4 15 3 3 3 32 32 33 4 4 4 35 35 36 1 2 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 10 11 20 21 7 8 22 8 22 22 5 9 23 9 23 23 10 12 12 5 24 25 24 25 25 11 13 13 7 14 14 9 15 15 16 26 26 18 27 27 17 28 28 19 29 29 17 30 30 14 16 16 19 31 31 15 18 18 32 33 34 33 34 34 35 36 37 36 37 37 106.0083 114.2144 117.5234 117.6355 102.2911 111.8877 109.6203 116.2398 109.7275 106.9712 105.1423 108.8999 103.4399 113.3922 113.2329 111.9129 108.888 131.894 119.1325 113.1877 104.583 108.3447 111.3184 110.1257 109.0654 122.0378 120.1809 117.6147 113.0596 123.5236 123.4048 122.3747 116.1571 121.4681 119.4847 121.0174 119.4971 122.2261 118.4923 119.2538 116.5204 120.45 123.0269 119.4795 120.2824 120.2361 120.0795 121.5621 118.3579 123.7018 114.9202 121.3775 118.6915 119.8727 121.4337 115.076 124.4178 120.5022 111.291 105.1675 111.3799 109.7217 109.5076 109.6858 111.3566 111.3786 105.0425 109.6016 109.686 109.6777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 10 6 6 11 11 11 8 8 20 20 17 17 17 21 21 19 19 19 7 7 7 8 8 8 22 22 22 6 6 8 8 22 22 6 6 6 7 7 7 22 22 22 1 1 5 5 23 23 5 5 12 12 5 5 10 10 6 6 13 13 6 6 11 11 1 1 7 7 2 2 9 9 7 7 26 26 9 9 27 27 10 10 28 28 11 11 29 29 12 12 30 30 13 13 31 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 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 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 6 6 6 10 10 8 8 8 11 11 17 17 20 20 20 19 19 21 21 21 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 12 12 12 12 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 17 17 17 17 19 19 19 19 17 17 17 17 19 19 19 5 9 23 7 14 5 24 25 9 15 14 16 32 33 34 15 18 35 36 37 1 9 23 1 9 23 1 9 23 10 12 10 12 10 12 2 24 25 2 24 25 2 24 25 11 13 11 13 11 13 1 14 1 14 16 26 16 26 2 15 2 15 18 27 18 27 17 28 17 28 19 29 19 29 17 30 17 30 19 31 19 31 3 16 3 16 4 18 4 18 3 14 3 14 4 15 4 20.277 -101.5525 139.2786 -11.8819 169.3459 -50.8234 -172.1626 71.615 20.7219 -159.3631 -0.7605 178.9762 -60.8544 -179.5976 61.6555 179.6141 0.3432 61.3179 -61.3591 179.9786 -20.5744 98.286 -132.7967 -145.6867 -26.8263 102.0909 95.8124 -145.3272 -16.41 14.2855 -169.1997 136.4778 -47.0075 -102.0238 74.4909 53.7489 171.2128 -67.6926 -63.2391 54.2249 175.3194 173.8119 -68.7241 52.3705 114.8604 -60.3354 -1.8148 -177.0105 -131.4036 53.4007 -1.8862 176.8876 -178.9167 -0.1428 -176.2639 4.0536 -0.0395 -179.722 5.993 -173.9175 -178.6936 1.3959 174.3894 -3.6744 -1.015 -179.0788 178.7708 -1.8064 0.1241 179.5469 179.4892 0.0059 -0.5951 179.9217 0.2295 -179.5032 179.9169 0.1841 -0.1577 -179.6485 177.8919 -1.599 179.7938 0.0735 0.3873 -179.333 -179.9352 -0.6333 -0.4517 178.8502 -179.9936 -0.2501 -0.2523 179.4911 -179.7647 1.0017 -0.2822 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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6.057552 5.697307 7.782991 8.119787 2.550101 4.170525 0.000000 4.301502 2.107119 7.714778 6.135823 2.183451 2.881616 3.538838 1.110142 3.053710 4.485676 2.769876 4.333600 4.316151 5.834910 3.913652 5.703529 6.325568 5.141475 4.967029 8.603324 7.331704 2.427240 3.176420 1.801608 0.000000 4.533181 3.763981 4.554124 8.165577 2.997293 4.371124 2.183892 3.192148 5.063592 3.431287 4.778798 1.096056 6.385075 3.964276 5.895102 2.172588 3.444558 7.280268 7.053747 5.862983 9.422292 3.284312 5.174977 2.601462 4.172307 0.000000 2.908224 4.634072 7.487005 4.654975 4.255144 2.721137 4.826663 4.863865 2.163024 4.169078 3.419729 6.170265 1.096247 5.075130 3.910583 6.832610 6.364123 2.167057 3.428364 7.519647 4.956008 4.865609 2.692726 5.930359 4.926275 6.874143 0.000000 2.746062 5.847144 2.806484 7.783250 4.554200 4.188883 3.458760 5.798104 4.817038 2.173068 5.538974 3.959978 5.159470 1.092114 6.409458 3.481947 2.213898 6.089219 6.646720 2.594129 8.403155 5.077705 4.810643 6.247611 6.624222 5.056013 5.003191 0.000000 5.594913 2.598055 8.201146 2.577374 4.906157 4.741525 5.356723 4.015295 3.457762 5.733286 2.173624 5.956894 3.907140 6.622914 1.092601 6.806915 7.101454 3.450262 2.177448 8.832816 4.038965 5.884567 5.500898 4.550969 4.271975 6.058229 5.003177 7.144162 0.000000 5.283688 5.653674 2.551145 9.267054 4.850188 5.803369 3.437305 5.422945 6.473167 3.880775 6.348978 2.192335 7.546496 3.451238 7.291078 1.093354 2.165650 8.375083 8.243953 4.012114 10.386184 5.215185 6.667634 5.034091 6.478874 2.524322 7.901394 4.369321 7.485061 0.000000 5.010953 5.324282 8.860034 2.793192 6.013867 4.708200 6.516489 6.119012 3.453167 5.981466 3.918995 7.687368 2.171162 6.719957 3.457359 8.291825 7.859720 1.093126 2.199030 8.839535 2.589502 6.826719 4.924086 7.135041 6.158087 8.300503 2.489189 6.613000 4.363743 9.268678 0.000000 5.015628 7.326787 2.132379 8.834072 6.512498 6.342844 5.176678 7.530155 6.706134 4.199032 7.116692 5.129810 6.988836 2.854369 7.721858 4.087898 2.773142 7.612301 7.946359 1.107567 9.405495 7.125706 7.096185 7.790315 8.493110 6.126514 6.968920 2.384527 8.258731 4.502420 8.061370 0.000000 6.337101 8.555439 2.048274 10.517529 7.556550 7.642965 6.105108 8.596517 8.195760 5.338071 8.556581 5.724974 8.623442 3.945568 9.255461 4.429753 3.329742 9.327267 9.612713 1.099966 11.158072 8.013763 8.362521 8.676199 9.598135 6.602149 8.591450 3.687245 9.719144 4.475506 9.824608 1.805230 0.000000 5.011792 7.885150 2.133589 9.963844 6.505173 6.425728 5.190270 7.748457 7.159861 4.207321 7.772630 5.146120 7.536564 2.856552 8.621466 4.103249 2.780238 8.415223 8.910673 1.107711 10.560697 6.852206 6.992355 7.972561 8.647643 6.146007 7.341685 2.381414 9.247504 4.521694 8.887746 1.809174 1.804950 0.000000 6.805656 6.386298 9.716231 2.133790 7.675151 6.602228 7.945762 7.536118 5.202304 7.469155 5.120988 8.877719 4.223073 7.975224 4.091579 9.320684 8.904100 2.876739 2.778608 9.655753 1.107297 8.633516 7.048086 8.402121 7.708215 9.437757 4.745767 7.854323 4.541190 10.159517 2.386832 8.728344 10.505481 9.927849 0.000000 7.187090 6.378246 10.755436 2.134168 7.725043 6.641943 8.326520 7.414130 5.205979 8.020354 5.117905 9.368298 4.223446 8.783067 4.088381 10.043350 9.774080 2.873171 2.779299 10.819217 1.107436 8.571080 6.890108 8.332911 7.323618 9.814210 4.757556 8.767368 4.532833 10.930355 2.381295 9.981180 11.747828 11.002831 1.809776 0.000000 8.090590 6.805587 10.973821 2.047333 8.517141 7.625988 8.922256 8.062887 6.128843 8.682281 5.707040 9.768089 5.360628 9.300078 4.421716 10.330550 10.111477 3.960410 3.327977 11.067586 1.099865 9.473109 8.079116 8.842116 8.123823 10.162823 6.052058 9.321980 4.502874 11.101540 3.683452 10.168107 11.900650 11.418262 1.804531 1.804553 0.000000 0.5372962 0.1703066 0.1519927 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= 231 232 232 232 232 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 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64750 LenC2= 10865 LenP2D= 34997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.47D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 229 230 230 230 230 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -956.752779249118 -956.851813101354 -0.099033852236 -957.004663027877 -0.152849926523 -957.009602755523 -0.004939727645 -957.020471999418 -0.010869243895 -957.021290742916 -0.000818743498 -957.021315415999 -0.000024673082 -957.021329005670 -0.000013589671 -957.021267679412 0.000061326258 -957.021267949843 -0.000000270431 -957.021268145003 -0.000000195159 -957.021268370535 -0.000000225532 -957.021268390252 -0.000000019716 -957.021268390712 -0.000000000460 -957.021268390810 -0.000000000098 -957.021268390834 -0.000000000024 -957.021268391 16 9.540152931622e+02 -5.525014833857e+03 1.968752032549e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.21876013e-01 -2.79680402e-01 1.05312259e+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 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 -0.001812797 -0.014482268 0.020024580 -0.003254088 0.006648259 -0.023309536 -0.024976942 0.000131224 -0.023136004 0.014051640 0.007127615 -0.031391800 -0.000359336 -0.001038156 0.003153539 0.036566979 0.022576190 0.013706413 0.000501439 0.010087223 -0.008297559 -0.011203950 0.017484029 0.008480391 -0.008519542 0.003133960 0.011973732 -0.015057548 -0.005094194 -0.011692940 0.014254010 -0.017042818 -0.002781046 -0.004681960 -0.000988602 -0.002478825 -0.001118777 0.003647295 -0.002483201 0.010779442 -0.008368681 0.015699015 0.005842867 0.004808859 -0.014573353 -0.013307864 0.004324787 -0.013940994 0.009375340 0.005302435 0.006427790 -0.009093946 -0.008161975 0.026517151 -0.007397762 -0.001633228 0.009652613 -0.011005034 -0.016945908 -0.000287863 0.016447511 -0.010844260 -0.004104593 0.002011145 0.009073574 0.004200534 -0.001827968 -0.003756832 0.007754701 -0.002632587 0.000689798 -0.005230286 0.005332969 0.004431293 0.006142724 0.000101492 0.005693220 -0.004394795 -0.003365790 -0.001060739 0.004693604 -0.001914279 -0.005935603 0.001012591 0.000574139 0.002056446 -0.003687916 -0.004511812 -0.002362761 -0.003185533 0.005506160 -0.003477839 -0.001198304 0.008169663 -0.002782942 0.003378077 -0.004790389 0.000182600 -0.004501546 0.003277530 0.000220923 0.008688594 -0.004332232 -0.005284837 0.006012381 -0.000004290 0.000067580 0.009149303 0.002376568 0.001574331 -0.005991638 0.036566979 0.010182893 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -957.045928631683 -957.045954220360 -0.000025588677 -957.045954201849 0.000000018511 -957.045954318299 -0.000000116450 -957.045954348413 -0.000000030114 -957.045954351568 -0.000000003155 -957.045954351800 -0.000000000232 -957.045954351822 -0.000000000021 -957.045954351790 0.000000000031 -957.045954352 9 9.524764139870e+02 -5.461583182467e+03 1.938147064210e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=439654458. IVT= 197220 IEndB= 197220 NGot= 939524096 MDV= 507043971 LenX= 507043971 LenY= 506984966 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= 29403 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 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 -18.792584 -18.788433 -18.787814 -18.783906 -9.968039 -9.966987 -9.964595 -9.962191 -9.961035 -9.954198 -9.951274 -9.947034 -9.929359 -9.910343 -9.909700 -9.906984 -9.903626 -9.903375 -9.901367 -9.897402 -9.893695 -0.970533 -0.968113 -0.963470 -0.960322 -0.779332 -0.771705 -0.745630 -0.700536 -0.684531 -0.675779 -0.669473 -0.643005 -0.626754 -0.609973 -0.569516 -0.556268 -0.546999 -0.524636 -0.507046 -0.482430 -0.469319 -0.461228 -0.449238 -0.445455 -0.431724 -0.421594 -0.413003 -0.408495 -0.402736 -0.400220 -0.397441 -0.388135 -0.381488 -0.374659 -0.368779 -0.363749 -0.348067 -0.343834 -0.336493 -0.334004 -0.321617 -0.315371 -0.298710 -0.294836 -0.290363 -0.282417 -0.278891 -0.271501 -0.257682 -0.248466 -0.204530 -0.198563 -0.190080 -0.174948 -0.042471 -0.029931 -0.025721 -0.014548 0.040733 0.045074 0.050772 0.056126 0.082205 0.090251 0.091433 0.095633 0.100186 0.107932 0.114193 0.123071 0.130680 0.138586 0.147398 0.149527 0.154743 0.159328 0.165584 0.168167 0.170995 0.171919 0.178569 0.181631 0.189061 0.193431 0.196983 0.205880 0.215816 0.224260 0.226474 0.230859 0.235635 0.236815 0.244201 0.250614 0.259660 0.281692 0.288427 0.292831 0.299179 0.300095 0.302569 0.306242 0.310057 0.312846 0.321923 0.331079 0.339532 0.344552 0.346907 0.349348 0.359341 0.364117 0.368202 0.373069 0.385478 0.389296 0.395263 0.397872 0.403762 0.407023 0.411090 0.419693 0.425638 0.430502 0.433258 0.438762 0.448837 0.453065 0.459301 0.467356 0.484103 0.493508 0.496421 0.525546 0.530506 0.538739 0.554971 0.573590 0.582994 0.604697 0.612456 0.616932 0.623736 0.632882 0.642274 0.647304 0.688018 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2S 36 H 1S 2S 37 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 1.13244 0.85921 0.95324 0.92061 1.06391 1.15769 1.17288 0.28298 0.36565 0.36190 1.13235 0.85932 0.94684 0.90815 1.18522 1.09202 1.14831 0.35408 0.26612 0.34692 1.13233 0.85936 0.94539 0.90221 1.18176 1.01643 1.23066 0.38415 0.19670 0.41778 1.13233 0.85936 0.94568 0.90127 1.08931 1.15540 1.18436 0.27701 0.32812 0.39157 1.17427 0.81402 0.71914 0.61674 0.86818 0.89716 0.88076 0.08720 0.11914 0.08682 1.17448 0.81388 0.73827 0.66042 0.82732 0.75841 0.94942 0.05526 0.06173 0.21046 1.17427 0.81397 0.74524 0.39876 0.87196 0.87082 0.88555 0.08701 -0.12713 0.02925 1.17442 0.81410 0.74400 0.64385 0.87611 0.83918 0.86982 0.14220 0.11493 0.14770 1.17425 0.81401 0.74520 0.36254 0.87296 0.87542 0.88477 0.03575 0.06372 -0.18052 1.17443 0.81376 0.77116 0.35089 0.81721 0.93861 0.78625 0.04840 -0.04826 0.12205 1.17444 0.81383 0.76990 0.35417 0.85144 0.79727 0.88656 0.01961 0.09134 0.04533 1.17437 0.81405 0.74945 0.55401 0.85272 0.91000 0.85329 0.11628 0.20046 0.15420 1.17439 0.81399 0.75141 0.57784 0.85878 0.83293 0.91752 0.10813 0.12325 0.19872 1.17422 0.81410 0.73761 0.55481 0.87219 0.91774 0.87731 0.16534 0.19208 0.20789 1.17426 0.81407 0.74229 0.57246 0.86587 0.86249 0.92912 0.17122 0.17588 0.20597 1.17431 0.81415 0.74478 0.54931 0.88439 0.87545 0.87500 0.18622 0.07278 0.21065 1.17449 0.81401 0.77664 0.32534 0.79722 0.84732 0.87496 0.06643 -0.08094 0.05126 1.17428 0.81414 0.74161 0.53805 0.88878 0.87522 0.88304 0.16246 0.22992 0.08502 1.17449 0.81400 0.77775 0.32114 0.78537 0.84908 0.88844 0.03096 0.04348 -0.04472 1.17435 0.81432 0.74841 0.68730 0.97233 0.74761 0.91531 0.21391 0.09091 0.17228 1.17435 0.81432 0.74845 0.68657 0.87090 0.82963 0.93449 0.15946 0.12444 0.19380 0.51159 0.24514 0.51762 0.23790 0.51508 0.26031 0.51321 0.27528 0.51593 0.25309 0.51533 0.24138 0.51094 0.22840 0.50694 0.21858 0.51156 0.24001 0.51549 0.24376 0.51168 0.26526 0.51318 0.24275 0.51186 0.26723 0.51174 0.26599 0.51184 0.26779 0.51302 0.24132 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 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 -0.270513 -0.239341 -0.266788 -0.264400 -0.263424 -0.249656 0.250295 -0.366310 0.351901 0.225493 0.196106 -0.378847 -0.356953 -0.513292 -0.513636 -0.387048 0.353280 -0.392526 0.360016 -0.536741 -0.536416 0.243268 0.244481 0.224608 0.211505 0.230978 0.243287 0.260659 0.274481 0.248431 0.240745 0.223061 0.244069 0.220913 0.222276 0.220373 0.245663 0.00000 4.90501973e-01 -3.09798705e-01 9.92787160e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2467 -0.7874 2.5234 2.9227 -111.7913 -100.3105 -125.0109 -4.9092 3.8956 -0.9139 0.5796 12.0604 -12.6400 -4.9092 3.8956 -0.9139 84.8781 -3.5338 -1.9303 -21.5203 -99.3068 20.9253 -0.0195 11.5869 4.0678 11.3286 -6506.2806 -1640.5078 -861.4029 -198.0873 -41.8327 47.5749 -3.3600 2.0801 -16.8601 -1129.9862 -1335.4349 -443.3958 -63.7118 -4.0501 -29.5047 0 -957.0459544 3.971E-9 2.709E-5 0.4309338,8.9665839,-9.3975177,-3.6498726,2.8962799,-0.6794423 C01 [X(C17H16O4)] 0.490502 -0.3097987 0.9927872 @ 0.000083955 0.000057638 0.000007246 -0.000033319 0.000005920 -0.000077756 -0.000032446 -0.000003033 -0.000026835 0.000016244 0.000008478 -0.000037549 -0.000049849 -0.000013650 -0.000013132 -0.000062556 -0.000082411 0.000000238 0.000052214 0.000005002 0.000037676 -0.000000825 0.000041457 0.000024091 -0.000004298 0.000021522 -0.000013316 -0.000064135 0.000009102 -0.000065044 0.000065437 -0.000060696 0.000062633 -0.000009330 -0.000006729 -0.000006625 0.000002214 0.000004967 0.000004208 0.000006071 -0.000004529 0.000016977 -0.000018501 0.000019654 -0.000009394 0.000006310 -0.000003723 0.000003256 0.000046204 0.000034119 0.000013617 0.000014134 0.000006561 -0.000021707 -0.000051003 0.000003722 0.000054967 0.000014140 -0.000033303 0.000037056 0.000023017 -0.000033277 0.000039871 0.000005916 0.000009800 -0.000014758 0.000001050 0.000012148 -0.000007364 -0.000000485 -0.000006200 -0.000008622 -0.000005885 -0.000015215 -0.000011698 0.000000023 -0.000008072 -0.000003602 0.000001253 0.000009286 0.000000616 0.000000164 0.000008558 -0.000004552 0.000005756 -0.000010982 0.000005203 0.000000880 -0.000009032 0.000000867 -0.000006998 0.000010464 0.000003268 -0.000005517 0.000004340 0.000001516 0.000004424 0.000001139 0.000007213 -0.000002179 0.000003928 -0.000004228 0.000001718 0.000008405 0.000000122 -0.000001381 0.000004125 -0.000004955 -0.000002418 0.000000516 0.000010496 268.17949999999985 AuxInfo=1/0/N:21,20,16,18,12,13,15,14,8,19,17,7,9,5,11,10,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3/rA:37OOOOCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s2s5;s6;s1s7;s2s9;s7;s9;s10;s11;s12;s3s14s16;s13;s4s15s18;s3;s4;s5;s6;s8;s8;s12;s13;s14;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2034 CBGUSER 000101795 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H16O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 268.17949999999985 0 1 AuxInfo=1/0/N:21,20,16,18,12,13,15,14,8,19,17,7,9,5,11,10,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3/rA:37OOOOCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s2s5;s6;s1s7;s2s9;s7;s9;s10;s11;s12;s3s14s16;s13;s4s15s18;s3;s4;s5;s6;s8;s8;s12;s13;s14;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14801.inp" -scrdir="/scratch/" chk=000101795-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 000101795 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000180 0.000042 0.006664 0.002123 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.921007e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1613.9137521648 242 568 242 75 75 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 0 268.17949999999985 AuxInfo=1/0/N:21,20,16,18,12,13,15,14,8,19,17,7,9,5,11,10,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3/rA:37OOOOCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s2s5;s6;s1s7;s2s9;s7;s9;s10;s11;s12;s3s14s16;s13;s4s15s18;s3;s4;s5;s6;s8;s8;s12;s13;s14;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.032035 0.000000 4.959071 6.748355 0.000000 6.347289 4.760720 9.362998 0.000000 2.459332 2.514550 5.721325 6.524115 0.000000 1.532531 2.985257 6.061427 5.755370 1.564347 0.000000 2.349983 3.135939 4.217476 6.967573 1.525155 2.406051 0.000000 3.760942 1.475325 6.688922 6.023796 1.536603 2.569150 2.599914 0.000000 2.479298 2.480488 6.696706 4.244899 2.573546 1.514732 3.309483 2.815606 0.000000 1.407803 3.941773 3.725239 6.864743 2.388300 2.349582 1.409339 3.663686 3.236743 0.000000 3.561631 1.406867 6.943507 3.675723 2.900578 2.571186 3.550968 2.420428 1.424078 3.869309 0.000000 3.656483 3.763682 3.692007 7.812196 2.677770 3.795200 1.406761 3.303324 4.555945 2.428085 4.493673 0.000000 3.041392 3.739063 7.380666 3.752418 3.893786 2.538854 4.503967 4.210417 1.413641 4.074347 2.427478 5.774592 0.000000 2.478100 5.071034 2.490929 7.608437 3.742008 3.705003 2.478072 4.938945 4.429066 1.405061 4.987222 2.868296 5.059774 0.000000 4.695452 2.388515 7.780365 2.374751 4.302741 3.863808 4.822402 3.676396 2.469916 5.022051 1.407209 5.638283 2.814578 5.969569 0.000000 4.190334 4.912392 2.381949 8.477811 3.914316 4.755220 2.434983 4.654406 5.470147 2.787974 5.478447 1.412260 6.519284 2.477537 6.491922 0.000000 3.729583 5.458280 1.404622 8.382005 4.316949 4.711817 2.816805 5.317204 5.411610 2.402945 5.680409 2.454545 6.211981 1.420435 6.632501 1.420865 0.000000 4.316543 4.231181 8.186652 2.498165 5.039716 3.847752 5.577305 5.057296 2.471311 5.191661 2.825977 6.723408 1.408860 6.039812 2.459947 7.410014 7.107354 0.000000 4.995656 3.690608 8.355244 1.402520 5.191857 4.356512 5.694936 4.830437 2.845541 5.579742 2.435082 6.649176 2.434726 6.429789 1.412003 7.381691 7.280409 1.421352 0.000000 5.239196 7.611389 1.463868 9.625506 6.541069 6.561092 5.127908 7.628472 7.135218 4.273288 7.560811 4.905295 7.565392 2.871659 8.309266 3.724520 2.452802 8.322652 8.657854 0.000000 7.073077 6.093823 10.201630 1.464791 7.609890 6.628572 8.043097 7.271786 5.150664 7.743501 4.886894 8.973101 4.295386 8.400538 3.717966 9.556921 9.292185 2.888061 2.453267 10.278661 0.000000 3.009695 3.433657 6.177678 7.494288 1.110006 2.201234 2.168203 2.142191 3.443917 3.000224 3.887230 3.108739 4.669967 4.282692 5.290407 4.342244 4.803704 5.900623 6.147882 7.016300 8.545770 0.000000 2.085412 3.827991 6.856330 6.301398 2.241120 1.102284 3.270759 3.206111 2.180749 3.149415 3.365518 4.649065 2.828705 4.449844 4.580256 5.618886 5.530531 4.200218 4.909170 7.271069 7.045622 2.390230 0.000000 4.538541 2.051690 6.683029 6.799002 2.192371 3.529629 2.846626 1.101914 3.862185 4.144180 3.304928 3.067457 5.266416 5.278784 4.429430 4.446671 5.371401 6.057552 5.697307 7.782992 8.119788 2.550101 4.170524 0.000000 4.301502 2.107119 7.714778 6.135824 2.183451 2.881617 3.538837 1.110142 3.053710 4.485676 2.769876 4.333599 4.316151 5.834910 3.913652 5.703529 6.325568 5.141475 4.967030 8.603325 7.331705 2.427240 3.176420 1.801608 0.000000 4.533181 3.763981 4.554124 8.165576 2.997293 4.371124 2.183891 3.192148 5.063591 3.431287 4.778798 1.096056 6.385075 3.964276 5.895102 2.172588 3.444558 7.280268 7.053747 5.862983 9.422292 3.284312 5.174977 2.601462 4.172307 0.000000 2.908224 4.634072 7.487006 4.654975 4.255145 2.721137 4.826663 4.863865 2.163025 4.169078 3.419729 6.170265 1.096247 5.075130 3.910583 6.832610 6.364123 2.167056 3.428364 7.519647 4.956008 4.865610 2.692727 5.930359 4.926275 6.874143 0.000000 2.746062 5.847144 2.806485 7.783250 4.554199 4.188883 3.458760 5.798104 4.817038 2.173068 5.538975 3.959978 5.159471 1.092114 6.409459 3.481947 2.213898 6.089219 6.646720 2.594129 8.403156 5.077705 4.810643 6.247611 6.624222 5.056013 5.003191 0.000000 5.594912 2.598055 8.201146 2.577374 4.906157 4.741525 5.356723 4.015294 3.457762 5.733285 2.173624 5.956894 3.907140 6.622913 1.092601 6.806914 7.101454 3.450262 2.177448 8.832816 4.038965 5.884566 5.500897 4.550969 4.271975 6.058228 5.003176 7.144162 0.000000 5.283687 5.653674 2.551144 9.267054 4.850187 5.803368 3.437305 5.422945 6.473166 3.880775 6.348978 2.192335 7.546495 3.451238 7.291077 1.093354 2.165650 8.375082 8.243953 4.012114 10.386183 5.215184 6.667634 5.034092 6.478874 2.524322 7.901394 4.369320 7.485061 0.000000 5.010953 5.324283 8.860035 2.793193 6.013867 4.708200 6.516489 6.119011 3.453167 5.981466 3.918995 7.687368 2.171162 6.719957 3.457359 8.291825 7.859720 1.093126 2.199029 8.839535 2.589503 6.826719 4.924085 7.135041 6.158088 8.300503 2.489188 6.613001 4.363743 9.268677 0.000000 5.015628 7.326787 2.132379 8.834072 6.512497 6.342844 5.176679 7.530155 6.706133 4.199032 7.116693 5.129810 6.988837 2.854369 7.721859 4.087898 2.773141 7.612300 7.946360 1.107567 9.405495 7.125705 7.096185 7.790315 8.493110 6.126514 6.968920 2.384528 8.258730 4.502419 8.061371 0.000000 6.337101 8.555438 2.048273 10.517529 7.556549 7.642965 6.105108 8.596517 8.195760 5.338071 8.556581 5.724975 8.623442 3.945569 9.255461 4.429753 3.329742 9.327267 9.612713 1.099966 11.158072 8.013762 8.362521 8.676199 9.598135 6.602148 8.591451 3.687245 9.719144 4.475506 9.824609 1.805230 0.000000 5.011792 7.885149 2.133589 9.963844 6.505172 6.425727 5.190270 7.748457 7.159860 4.207321 7.772630 5.146120 7.536564 2.856552 8.621466 4.103249 2.780237 8.415222 8.910673 1.107711 10.560697 6.852205 6.992355 7.972561 8.647643 6.146006 7.341685 2.381414 9.247503 4.521693 8.887746 1.809174 1.804951 0.000000 6.805656 6.386297 9.716232 2.133790 7.675151 6.602228 7.945762 7.536117 5.202304 7.469155 5.120988 8.877719 4.223073 7.975224 4.091579 9.320684 8.904100 2.876739 2.778608 9.655754 1.107296 8.633516 7.048086 8.402121 7.708216 9.437757 4.745767 7.854323 4.541189 10.159517 2.386832 8.728345 10.505482 9.927849 0.000000 7.187090 6.378247 10.755437 2.134169 7.725044 6.641943 8.326521 7.414130 5.205980 8.020354 5.117906 9.368298 4.223446 8.783067 4.088382 10.043350 9.774081 2.873172 2.779299 10.819217 1.107436 8.571080 6.890109 8.332912 7.323619 9.814210 4.757556 8.767368 4.532834 10.930355 2.381295 9.981181 11.747828 11.002832 1.809776 0.000000 8.090590 6.805588 10.973821 2.047334 8.517141 7.625988 8.922257 8.062887 6.128844 8.682281 5.707041 9.768089 5.360628 9.300078 4.421716 10.330550 10.111477 3.960410 3.327977 11.067586 1.099865 9.473109 8.079115 8.842116 8.123824 10.162823 6.052057 9.321981 4.502874 11.101540 3.683453 10.168108 11.900650 11.418262 1.804530 1.804552 0.000000 C17H16O4 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 0 268.17949999999985 AuxInfo=1/0/N:21,20,16,18,12,13,15,14,8,19,17,7,9,5,11,10,6,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3/rA:37OOOOCCC3CC3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;s1s5;s5;s2s5;s6;s1s7;s2s9;s7;s9;s10;s11;s12;s3s14s16;s13;s4s15s18;s3;s4;s5;s6;s8;s8;s12;s13;s14;s15;s16;s18;s20;s20;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5372962 0.1703066 0.1519928 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12561 NPrTT= 64750 LenC2= 10865 LenP2D= 34997. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 4.47D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 230 230 230 230 230 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -956.800058403178 -956.884850390575 -0.084791987397 -957.028267938234 -0.143417547659 -957.035625126860 -0.007357188626 -957.044795509778 -0.009170382918 -957.046013540257 -0.001218030479 -957.046051768808 -0.000038228552 -957.046064546958 -0.000012778149 -957.045972131445 0.000092415512 -957.045972590168 -0.000000458723 -957.045972757049 -0.000000166881 -957.045973124957 -0.000000367908 -957.045973146656 -0.000000021699 -957.045973147604 -0.000000000948 -957.045973147824 -0.000000000221 -957.045973147843 -0.000000000019 -957.045973147818 0.000000000025 -957.045973148 17 9.524763422553e+02 -5.461583102421e+03 1.938147034853e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=439654858. IVT= 197620 IEndB= 197620 NGot= 939524096 MDV= 507043571 LenX= 507043571 LenY= 506984566 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= 29403 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= 939523480 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=439468274. 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= 29403 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= 1.25D-14 1.00D-09 XBig12= 3.91D+02 9.56D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.13D+02 1.84D+00. 111 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 6.76D-01 7.07D-02. 111 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 3.87D-04 1.50D-03. 84 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 8.05D-08 1.98D-05. 9 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 8.06D-12 1.66D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.92D-15 2.95D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 540 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 197.59 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.681 -9.954 189.485 -9.557 12.577 156.598 381.178 -24.854 350.986 -28.949 48.501 341.952 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3256.100S 2017-07-27T14:48:43.000+02:00 -18.79258 -18.78843 -18.78781 -18.78390 -9.96804 -9.96699 -9.96460 -9.96219 -9.96103 -9.95420 -9.95127 -9.94703 -9.92936 -9.91035 -9.90970 -9.90698 -9.90363 -9.90337 -9.90137 -9.89741 -9.89369 -0.97053 -0.96811 -0.96347 -0.96032 -0.77934 -0.77171 -0.74563 -0.70054 -0.68453 -0.67578 -0.66947 -0.64301 -0.62675 -0.60997 -0.56952 -0.55627 -0.54700 -0.52464 -0.50705 -0.48243 -0.46932 -0.46123 -0.44924 -0.44545 -0.43172 -0.42159 -0.41300 -0.40849 -0.40274 -0.40022 -0.39744 -0.38813 -0.38149 -0.37466 -0.36878 -0.36375 -0.34807 -0.34383 -0.33649 -0.33400 -0.32162 -0.31537 -0.29871 -0.29484 -0.29036 -0.28242 -0.27889 -0.27150 -0.25768 -0.24847 -0.20453 -0.19856 -0.19008 -0.17495 -0.04247 -0.02993 -0.02572 -0.01455 0.04073 0.04507 0.05077 0.05613 0.08220 0.09025 0.09143 0.09563 0.10018 0.10793 0.11419 0.12307 0.13068 0.13858 0.14740 0.14953 0.15474 0.15933 0.16558 0.16817 0.17099 0.17192 0.17857 0.18163 0.18906 0.19343 0.19698 0.20588 0.21581 0.22425 0.22647 0.23086 0.23563 0.23681 0.24420 0.25061 0.25966 0.28169 0.28843 0.29283 0.29918 0.30009 0.30257 0.30624 0.31005 0.31285 0.32192 0.33108 0.33952 0.34455 0.34691 0.34935 0.35934 0.36412 0.36820 0.37307 0.38547 0.38930 0.39526 0.39787 0.40376 0.40702 0.41109 0.41969 0.42564 0.43050 0.43326 0.43875 0.44883 0.45306 0.45929 0.46735 0.48410 0.49351 0.49642 0.52555 0.53052 0.53875 0.55497 0.57359 0.58299 0.60470 0.61246 0.61693 0.62373 0.63289 0.64228 0.64730 0.68801 0.70801 0.71834 0.72439 0.74387 0.76166 0.78200 0.78287 0.79316 0.79497 0.84678 0.85771 0.86220 0.87006 0.88133 0.90614 0.91949 0.93131 0.93737 0.97238 0.97471 0.98283 0.99683 1.00372 1.01008 1.02265 1.04361 1.04514 1.04726 1.05844 1.07304 1.07863 1.09075 1.09299 1.10768 1.11567 1.13819 1.15312 1.17787 1.19465 1.20223 1.24292 1.24519 1.26065 1.28886 1.33063 1.35659 1.44676 1.46077 1.51300 1.75311 1.77054 1.82671 1.85062 22.27947 22.33208 22.51086 22.51467 22.52112 22.53080 22.55727 22.58167 22.58906 22.60451 22.64588 22.68574 22.70186 22.71592 22.72646 22.79079 22.79723 41.54623 41.55213 41.58079 41.59367 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 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 -0.270502 -0.239334 -0.266793 -0.264405 -0.263366 -0.249707 0.250371 -0.366336 0.351909 0.225429 0.196131 -0.378882 -0.357001 -0.513281 -0.513652 -0.387080 0.353316 -0.392531 0.360030 -0.536724 -0.536373 0.243266 0.244480 0.224611 0.211505 0.230975 0.243297 0.260657 0.274490 0.248441 0.240747 0.223055 0.244068 0.220908 0.222263 0.220361 0.245656 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 -0.270502 -0.239334 -0.266793 -0.264405 -0.020099 -0.005227 0.250371 0.069780 0.351909 0.225429 0.196131 -0.147907 -0.113704 -0.252624 -0.239162 -0.138638 0.353316 -0.151783 0.360030 0.151307 0.151907 0.00000 -4.90292166e-01 2.86675686e-01 9.99842682e-01 2.46681257e+02 -9.95422091e+00 1.89485217e+02 -9.55651511e+00 1.25773926e+01 1.56598330e+02 -9.2816 -4.3172 -0.0004 0.0006 0.0008 8.8052 19.9582 41.4598 70.5100 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 19.8321 41.4198 70.5052 75.2545 110.0220 124.7166 168.2137 175.3722 194.3742 213.2099 223.0907 237.2559 269.8187 276.0900 300.9404 317.8510 344.7595 376.8523 419.3129 437.9369 445.0498 462.8497 496.9668 514.9273 537.6439 553.7211 588.9259 613.7106 618.0074 649.9461 673.0984 707.5117 715.0862 718.8529 738.6534 753.9333 792.5735 804.6920 834.8702 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