Gaussian 09 GINC-KIMIK2025 CBGUSER 000155887 EM64L-G09RevD.01 31-Aug-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 300.2228999999998 0 1 AuxInfo=1/0/N:20,19,16,17,23,22,9,10,21,18,13,14,7,8,12,6,5,15,11,4,24,2,3,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,23.1/rA:42OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s6;s1;;s7s12;s8s12;s11;s9;s10;s11;s16s17;s12;s15;s18;s21s22;s2s3s15;s4;s7;s8;s9;s10;s13;s14;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18006.inp" -scrdir="/scratch/" chk=000155887.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 000155887 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 16 16 16 12 12 12 12 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 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 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 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 22 22 23 4 11 24 42 24 5 6 25 7 8 9 10 13 26 14 27 16 28 17 29 15 18 13 14 20 30 31 21 24 19 32 19 33 22 34 35 36 37 38 23 39 23 40 41 1.4259 1.3631 1.3605 0.981 1.2342 1.5164 1.5147 1.101 1.3826 1.3827 1.3835 1.3835 1.3948 1.0858 1.3949 1.0855 1.3948 1.0859 1.3949 1.0856 1.3949 1.3949 1.3947 1.3949 1.4913 1.0868 1.0868 1.395 1.4563 1.3948 1.086 1.3949 1.0862 1.3948 1.0864 1.0861 1.0954 1.0944 1.0953 1.3949 1.0868 1.3948 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 4 24 1 1 1 5 5 6 4 4 7 4 4 9 5 5 13 5 5 14 6 6 16 6 6 17 1 1 15 13 13 14 7 7 12 8 8 12 11 11 21 9 9 19 10 10 19 11 11 22 16 16 17 12 12 12 36 36 37 15 15 23 18 18 23 21 21 22 2 2 3 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 22 22 22 23 23 23 24 24 24 11 42 5 6 25 6 25 25 7 8 8 9 10 10 13 26 26 14 27 27 16 28 28 17 29 29 15 18 18 14 20 20 12 30 30 12 31 31 21 24 24 19 32 32 19 33 33 22 34 34 17 35 35 36 37 38 37 38 38 23 39 39 23 40 40 22 41 41 3 15 15 117.0019 111.8402 111.326 110.2639 108.5354 112.9575 106.2879 107.216 119.1301 119.0789 121.791 119.1671 119.174 121.6589 119.1037 121.5945 119.3018 119.0977 121.9964 118.8957 119.1788 121.513 119.308 119.156 122.1964 118.6439 120.8761 119.1232 120.0007 120.0059 119.9981 119.996 120.0043 119.3089 120.6867 119.9974 119.3122 120.6903 119.9918 120.8905 119.1176 119.9956 120.0105 119.9939 120.0087 120.0068 119.9844 120.0037 121.0764 118.9153 120.0021 120.0025 119.9954 111.1516 110.078 111.151 108.6878 106.9824 108.688 120.0005 121.7433 118.2515 120.0001 120.0091 119.9903 120.003 120.0233 119.9733 122.2493 112.4042 125.3464 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 11 11 11 4 4 42 42 1 1 6 6 25 25 1 1 5 5 25 25 4 4 8 8 4 4 7 7 4 4 10 10 4 4 9 9 5 5 26 26 5 5 27 27 6 6 28 28 6 6 29 29 1 1 18 18 1 1 15 15 14 14 20 20 13 13 20 20 13 13 13 14 14 14 11 11 24 24 11 11 21 21 9 9 32 32 10 10 33 33 11 11 34 34 15 15 39 39 18 18 40 40 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 4 4 4 11 11 24 24 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 13 13 13 13 14 14 14 14 20 20 20 20 20 20 21 21 21 21 24 24 24 24 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 5 6 25 15 18 3 15 7 8 7 8 7 8 9 10 9 10 9 10 13 26 13 26 14 27 14 27 16 28 16 28 17 29 17 29 12 30 12 30 12 31 12 31 19 32 19 32 19 33 19 33 21 24 21 24 22 34 22 34 7 30 7 30 8 31 8 31 36 37 38 36 37 38 23 39 23 39 2 3 2 3 17 35 17 35 16 35 16 35 23 40 23 40 22 41 22 41 21 41 21 41 117.2586 -116.5502 0.6144 -119.93 60.0025 0.0135 -179.9194 -144.6743 35.311 90.6339 -89.3808 -26.6659 153.3194 150.0199 -29.9956 -84.7117 95.2727 32.0404 -147.9751 -179.9999 0.0943 0.0152 -179.8906 -179.9959 1.1777 -0.011 -178.8374 179.9821 -0.1818 -0.0019 179.8342 -179.9787 -0.6904 0.0054 179.2936 -0.0123 -179.8696 179.8956 0.0384 0.004 -179.8761 178.8672 -1.013 0.0058 179.97 -179.834 0.1303 -0.0127 179.8364 -179.3264 0.5227 179.9319 -0.0206 0.0 -179.9525 -179.9221 0.8626 0.011 -179.2043 0.0057 179.861 -179.9534 -0.0981 -0.0015 179.877 179.9576 -0.164 -30.474 90.0039 -149.5184 149.567 -89.9552 30.5226 -0.007 179.1974 179.9464 -0.8493 149.8816 -30.0489 -30.0713 149.9982 -0.0132 -179.9629 -179.9774 0.0728 0.0167 179.9664 -179.8324 0.1173 -0.015 -179.7846 179.2172 -0.5524 0.003 179.7866 -179.2289 0.5548 0.008 -179.7758 179.7777 -0.0061 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 226 252 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 14254 LenP2D= 44846. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.18D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 226 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00250 0.00323 0.00642 0.00876 0.01268 0.01568 0.01608 0.01662 0.01873 0.01999 0.02136 0.02142 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02159 0.02159 0.02160 0.02167 0.02183 0.02190 0.02193 0.02219 0.02225 0.02240 0.02251 0.02257 0.02297 0.02308 0.02396 0.03817 0.05653 0.06078 0.07129 0.07278 0.07461 0.08589 0.14470 0.15030 0.15996 0.15999 0.15999 0.16000 0.16000 0.16000 0.16001 0.16001 0.16001 0.16007 0.16012 0.16014 0.16044 0.16125 0.16403 0.17768 0.20615 0.21855 0.21995 0.22002 0.22033 0.22126 0.22959 0.22989 0.23470 0.23886 0.24445 0.24956 0.24994 0.25207 0.25542 0.27412 0.28259 0.29899 0.31274 0.33284 0.33687 0.34191 0.34215 0.34304 0.34822 0.35168 0.35179 0.35187 0.35254 0.35260 0.35265 0.35266 0.35277 0.35294 0.35301 0.35327 0.35381 0.35886 0.38270 0.39843 0.42166 0.42399 0.42428 0.43108 0.43442 0.43483 0.45986 0.46421 0.46482 0.46491 0.46622 0.46763 0.47002 0.47730 0.48147 0.48344 0.48722 0.50843 0.51067 0.52227 0.60426 0.89400 RFO step: Lambda=-1.13417351D-07. 1 2 3 0.00213540 0.00000199 0.00000000 0.00000105 0.00000007 0.00000007 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 2.80365 2.61975 2.67854 1.87914 2.37223 2.89577 2.89275 2.09927 2.67588 2.67496 2.67404 2.67775 2.66549 2.07373 2.67058 2.06810 2.67175 2.07587 2.66556 2.07047 2.71315 2.68282 2.68186 2.67897 2.87121 2.07315 2.07345 2.68809 2.80524 2.67058 2.07072 2.67577 2.07071 2.66138 2.06286 2.07063 2.08710 2.09324 2.08706 2.65742 2.06468 2.67303 2.07075 2.06782 2.11454 1.87567 1.83935 1.94102 1.90195 1.96286 1.90729 1.90952 2.07576 2.12658 2.08071 2.10220 2.09629 2.08413 2.10363 2.09505 2.08438 2.09008 2.08376 2.10931 2.10277 2.09087 2.08954 2.09725 2.08166 2.10426 2.03651 2.15801 2.08852 2.05729 2.11212 2.11360 2.11120 2.08645 2.08553 2.12345 2.07798 2.08175 2.07034 2.12713 2.08571 2.09316 2.09386 2.09615 2.09941 2.09119 2.09257 2.09933 2.10007 2.08352 2.08960 2.09672 2.09686 1.94739 1.93854 1.94525 1.87233 1.88582 1.87098 2.12096 2.05616 2.10606 2.10637 2.07978 2.09703 2.08082 2.09897 2.10339 2.08707 1.94529 2.25083 2.88827 -1.26326 0.84313 -3.13646 -0.01352 0.00229 3.14115 -2.99803 0.16174 1.16765 -1.95577 -0.95652 2.20325 2.36923 -0.80904 -1.85560 1.24931 0.26730 -2.91097 -3.12558 -0.00092 -0.00168 3.12298 3.12270 -0.02814 -0.00067 3.13167 3.09968 -0.03991 -0.00549 3.13810 -3.10920 0.03758 -0.00390 -3.14031 0.00012 3.13823 -3.12465 0.01346 0.00467 -3.13934 -3.12753 0.01164 0.00882 -3.13898 -3.13477 0.00062 0.00997 -3.13637 -3.13687 -0.00003 3.11543 -0.02793 -0.00829 3.13154 -3.11427 0.05247 0.00814 -3.10830 0.00370 -3.13441 -3.11823 0.02685 -0.00612 3.13790 3.11579 -0.02338 -0.50170 1.58648 -2.61165 2.66020 -1.53480 0.55025 0.00214 -3.13892 -3.13773 0.00439 3.12319 -0.02145 -0.02018 3.11836 -0.00273 3.13656 -3.13812 0.00118 -0.00663 3.13726 3.13972 0.00042 -0.00171 -3.13805 3.11497 -0.02136 0.00422 3.14119 -3.13791 -0.00095 -0.00448 -3.14143 3.13181 -0.00515 -0.00005 -0.00013 -0.00001 0.00000 0.00004 0.00003 0.00002 -0.00002 0.00002 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00005 -0.00002 0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00006 -0.00003 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00003 -0.00004 0.00002 0.00001 -0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00002 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 0.00003 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 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 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 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0.00079 0.00030 0.00066 -0.00039 -0.00006 -0.00026 0.00007 0.00013 -0.00003 0.00009 -0.00006 -0.00013 -0.00023 -0.00009 -0.00020 -0.00044 -0.00045 -0.00042 -0.00048 -0.00048 -0.00046 -0.00013 0.00013 -0.00049 -0.00023 0.00072 0.00102 0.00109 0.00139 0.00000 -0.00001 -0.00008 -0.00009 -0.00006 -0.00005 -0.00005 -0.00003 0.00005 0.00021 -0.00028 -0.00012 -0.00007 -0.00002 -0.00034 -0.00029 0.00012 0.00007 -0.00005 -0.00009 0.00015 -0.00039 0.00016 -0.00003 0.00002 0.00012 0.00001 0.00000 0.00003 -0.00007 0.00002 -0.00009 0.00005 -0.00003 0.00010 -0.00001 0.00002 -0.00001 0.00009 -0.00001 0.00023 -0.00001 -0.00001 -0.00002 0.00006 -0.00001 -0.00001 -0.00012 -0.00011 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00003 0.00000 0.00002 -0.00002 0.00000 0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00012 -0.00026 0.00008 0.00010 -0.00028 0.00005 0.00006 -0.00001 -0.00009 0.00007 0.00002 -0.00012 0.00009 0.00003 -0.00001 0.00009 -0.00007 -0.00001 0.00012 -0.00010 0.00000 0.00004 -0.00004 -0.00002 0.00015 -0.00013 0.00002 0.00019 -0.00020 0.00001 -0.00001 0.00000 -0.00001 -0.00005 0.00006 0.00000 -0.00004 0.00004 0.00011 -0.00005 -0.00005 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00009 0.00008 -0.00018 -0.00002 0.00001 0.00001 -0.00004 0.00004 -0.00002 0.00002 -0.00005 0.00006 0.00003 0.00005 -0.00008 0.00005 -0.00010 0.00005 -0.00008 0.00001 0.00007 0.00000 -0.00009 0.00009 -0.00113 -0.00096 -0.00111 0.00179 0.00208 -0.00031 0.00027 -0.00235 -0.00274 -0.00255 -0.00294 -0.00260 -0.00300 0.00027 0.00023 0.00047 0.00043 0.00057 0.00053 -0.00065 -0.00066 -0.00027 -0.00027 0.00059 0.00121 0.00019 0.00082 -0.00008 -0.00009 -0.00004 -0.00005 0.00002 -0.00006 -0.00003 -0.00011 0.00012 0.00015 0.00012 0.00015 0.00004 0.00016 -0.00060 -0.00048 0.00007 0.00013 0.00008 0.00014 0.00006 0.00006 0.00014 0.00014 0.00075 0.00113 0.00047 0.00085 -0.00070 -0.00041 -0.00040 -0.00011 0.00011 0.00008 -0.00002 -0.00005 -0.00018 -0.00031 -0.00006 -0.00018 -0.00056 -0.00054 -0.00045 -0.00069 -0.00067 -0.00058 -0.00021 0.00002 -0.00058 -0.00034 -0.00008 0.00056 0.00030 0.00094 -0.00003 -0.00006 -0.00010 -0.00013 -0.00003 0.00000 -0.00003 0.00000 0.00006 0.00019 -0.00023 -0.00010 -0.00012 -0.00003 -0.00036 -0.00027 0.00020 0.00010 0.00007 -0.00003 2.80380 2.61936 2.67869 1.87911 2.37225 2.89589 2.89276 2.09926 2.67591 2.67488 2.67406 2.67766 2.66554 2.07371 2.67068 2.06809 2.67177 2.07586 2.66565 2.07046 2.71338 2.68281 2.68185 2.67895 2.87127 2.07314 2.07344 2.68798 2.80513 2.67060 2.07072 2.67577 2.07071 2.66143 2.06290 2.07064 2.08712 2.09322 2.08707 2.65746 2.06468 2.67302 2.07075 2.06782 2.11467 1.87541 1.83943 1.94111 1.90167 1.96292 1.90735 1.90951 2.07567 2.12665 2.08073 2.10208 2.09638 2.08415 2.10361 2.09514 2.08431 2.09007 2.08388 2.10921 2.10277 2.09092 2.08950 2.09723 2.08181 2.10413 2.03652 2.15820 2.08832 2.05730 2.11211 2.11360 2.11120 2.08640 2.08558 2.12345 2.07794 2.08179 2.07045 2.12708 2.08566 2.09316 2.09386 2.09616 2.09942 2.09118 2.09257 2.09942 2.10016 2.08333 2.08958 2.09673 2.09687 1.94735 1.93858 1.94523 1.87235 1.88576 1.87104 2.12100 2.05621 2.10598 2.10641 2.07967 2.09709 2.08074 2.09898 2.10346 2.08707 1.94519 2.25092 2.88713 -1.26422 0.84203 -3.13467 -0.01144 0.00198 3.14142 -3.00038 0.15899 1.16511 -1.95871 -0.95912 2.20025 2.36950 -0.80881 -1.85513 1.24974 0.26787 -2.91044 -3.12624 -0.00158 -0.00195 3.12271 3.12329 -0.02693 -0.00048 3.13249 3.09960 -0.04000 -0.00553 3.13805 -3.10918 0.03752 -0.00392 -3.14041 0.00024 3.13837 -3.12452 0.01361 0.00471 -3.13918 -3.12813 0.01116 0.00888 -3.13884 -3.13470 0.00076 0.01003 -3.13631 -3.13673 0.00011 3.11618 -0.02680 -0.00782 3.13239 -3.11497 0.05207 0.00774 -3.10841 0.00380 -3.13433 -3.11825 0.02681 -0.00630 3.13760 3.11573 -0.02356 -0.50226 1.58595 -2.61210 2.65951 -1.53547 0.54967 0.00193 -3.13890 -3.13831 0.00405 3.12311 -0.02089 -0.01988 3.11930 -0.00277 3.13650 -3.13822 0.00105 -0.00666 3.13725 3.13969 0.00042 -0.00165 -3.13786 3.11474 -0.02146 0.00410 3.14117 -3.13828 -0.00121 -0.00428 -3.14133 3.13187 -0.00518 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000128 0.000015 0.008267 0.002136 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.640936e-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 R41 R42 R43 R44 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 14 15 15 16 16 17 17 18 18 19 20 20 20 21 21 22 22 23 4 11 24 42 24 5 6 25 7 8 9 10 13 26 14 27 16 28 17 29 15 18 13 14 20 30 31 21 24 19 32 19 33 22 34 35 36 37 38 23 39 23 40 41 1.4836 1.3863 1.4174 0.9944 1.2553 1.5324 1.5308 1.1109 1.416 1.4155 1.415 1.417 1.4105 1.0974 1.4132 1.0944 1.4138 1.0985 1.4106 1.0956 1.4357 1.4197 1.4192 1.4177 1.5194 1.0971 1.0972 1.4225 1.4845 1.4132 1.0958 1.416 1.0958 1.4083 1.0916 1.0957 1.1044 1.1077 1.1044 1.4062 1.0926 1.4145 1.0958 1.0942 -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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 4 24 1 1 1 5 5 6 4 4 7 4 4 9 5 5 13 5 5 14 6 6 16 6 6 17 1 1 15 13 13 14 7 7 12 8 8 12 11 11 21 9 9 19 10 10 19 11 11 22 16 16 17 12 12 12 36 36 37 15 15 23 18 18 23 21 21 22 2 2 3 1 2 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 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 22 22 22 23 23 23 24 24 24 11 42 5 6 25 6 25 25 7 8 8 9 10 10 13 26 26 14 27 27 16 28 28 17 29 29 15 18 18 14 20 20 12 30 30 12 31 31 21 24 24 19 32 32 19 33 33 22 34 34 17 35 35 36 37 38 37 38 38 23 39 39 23 40 40 22 41 41 3 15 15 121.1543 107.4679 105.3869 111.2122 108.9739 112.4638 109.2796 109.4075 118.9322 121.8441 119.2156 120.4471 120.1083 119.4116 120.5289 120.0376 119.4264 119.7526 119.3909 120.8544 120.4799 119.7982 119.7218 120.1637 119.2705 120.5652 116.6832 123.645 119.6632 117.8742 121.0157 121.1003 120.9629 119.5449 119.4919 121.665 119.0593 119.2756 118.6218 121.8756 119.5025 119.9291 119.9694 120.1005 120.2872 119.8165 119.8957 120.2826 120.3253 119.3766 119.7252 120.1332 120.1415 111.5772 111.0704 111.4545 107.2766 108.0493 107.1995 121.5222 117.8095 120.6682 120.6859 119.1624 120.151 119.2221 120.262 120.5153 119.5803 111.4566 128.9628 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 11 11 11 4 4 42 42 1 1 6 6 25 25 1 1 5 5 25 25 4 4 8 8 4 4 7 7 4 4 10 10 4 4 9 9 5 5 26 26 5 5 27 27 6 6 28 28 6 6 29 29 1 1 18 18 1 1 15 15 14 14 20 20 13 13 20 20 13 13 13 14 14 14 11 11 24 24 11 11 21 21 9 9 32 32 10 10 33 33 11 11 34 34 15 15 39 39 18 18 40 1 1 1 1 1 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 4 4 4 11 11 24 24 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 18 18 18 18 13 13 13 13 14 14 14 14 20 20 20 20 20 20 21 21 21 21 24 24 24 24 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 5 6 25 15 18 3 15 7 8 7 8 7 8 9 10 9 10 9 10 13 26 13 26 14 27 14 27 16 28 16 28 17 29 17 29 12 30 12 30 12 31 12 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-179.9909 179.4393 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2228999999998 AuxInfo=1/0/N:20,19,16,17,23,22,9,10,21,18,13,14,7,8,12,6,5,15,11,4,24,2,3,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,23.1/rA:42OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s6;s1;;s7s12;s8s12;s11;s9;s10;s11;s16s17;s12;s15;s18;s21s22;s2s3s15;s4;s7;s8;s9;s10;s13;s14;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.091091 0.000000 2.758637 2.272986 0.000000 1.425870 4.947767 3.813501 0.000000 2.430092 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4.338819 0.000000 5.791445 9.496334 8.255516 4.734830 5.592591 3.446794 5.471278 6.836550 2.178864 3.923876 6.013315 7.720230 6.625638 7.783599 7.310317 1.095777 3.441448 5.366369 2.179715 9.026710 7.921327 6.198512 7.451111 8.252741 4.732940 4.712982 7.219818 2.505841 5.019488 6.851630 8.762726 0.000000 4.996621 7.539297 6.219841 4.727721 5.250801 3.442289 5.797316 5.694767 3.916475 2.174271 5.444376 7.038778 6.665646 6.573285 6.177264 3.439622 1.095774 5.699719 2.179985 8.255386 7.024073 6.610069 7.229343 6.476340 5.580671 5.836100 5.668615 5.014963 2.512567 7.299803 7.152582 4.347252 0.000000 2.747658 5.857250 5.158014 2.619418 4.121725 2.737656 4.892138 5.071214 2.840310 3.731753 2.184517 6.960185 6.279521 6.418383 3.461793 3.882428 4.565867 1.091620 4.634657 8.471983 3.911061 2.164112 3.435705 4.732083 2.214716 4.648084 4.963175 2.716549 4.211652 6.997056 7.220674 4.449388 5.484956 0.000000 6.175599 9.304650 8.079183 5.462641 6.183468 3.932435 6.326222 7.081134 3.441438 3.443707 6.458651 8.108644 7.319997 7.975380 7.488559 2.180028 2.182591 6.171291 1.095731 9.344486 8.147272 6.971048 7.929856 8.169708 5.931925 5.915790 7.290173 4.346940 4.353133 7.685600 8.776611 2.512834 2.512325 5.585039 0.000000 7.161080 10.195013 7.916088 6.400151 4.900975 6.942635 4.112486 4.625908 7.557788 7.188043 8.528124 2.182327 2.720720 3.435459 9.347262 8.328899 8.000480 9.293943 8.536135 1.104447 10.737893 10.682290 11.348802 8.974907 6.812752 4.805770 5.580585 7.669892 7.002498 2.513016 3.762281 8.972634 8.426130 8.935128 9.311583 0.000000 6.911159 9.537755 7.367946 6.382730 4.875693 7.277655 4.359258 4.350548 8.026191 7.655830 8.217855 2.178444 3.098983 3.077899 8.887473 9.019220 8.694907 9.076652 9.327217 1.107693 10.247717 10.400663 10.940300 8.415648 6.690068 5.194212 5.180041 8.028348 7.348907 3.217749 3.177216 9.717169 9.178936 8.851608 10.220282 1.781416 0.000000 6.811164 9.201246 6.950385 6.408439 4.897452 7.083867 4.608866 4.122976 7.983937 7.127385 8.172329 2.180778 3.426404 2.730419 8.745512 8.820206 8.057171 9.162460 8.856208 1.104426 10.157759 10.504328 10.962195 8.114053 6.987004 5.552934 4.833761 8.226433 6.676222 3.750625 2.529770 9.619562 8.347605 9.009341 9.677343 1.787574 1.780517 0.000000 4.560054 2.273844 3.937481 5.907853 6.919523 6.449126 8.256571 6.805458 7.323102 6.514170 3.438356 9.247106 9.311381 8.059392 2.160399 8.156705 7.427207 3.912234 8.204316 10.585207 1.092582 3.430971 2.176838 2.683081 6.083447 8.599552 5.906933 7.570001 6.112506 10.326144 8.235967 8.952463 7.746212 5.003520 9.029917 11.420445 10.849494 10.701794 0.000000 4.632975 6.062191 6.301213 4.992682 6.479305 5.054986 7.338096 7.235063 5.038823 5.739086 3.439610 9.302476 8.706636 8.620645 3.936348 5.713065 6.328198 2.165226 6.322771 10.806425 3.429249 1.095791 2.181436 5.420449 4.583044 7.095644 6.888874 4.893394 6.108313 9.438611 9.298794 6.066336 7.070916 2.477891 7.061015 11.340078 11.119496 11.295709 4.343418 0.000000 5.324843 4.719805 5.865328 6.267141 7.606296 6.551558 8.744689 7.943118 6.963104 6.893187 3.940369 10.280314 10.001785 9.313220 3.457353 7.660269 7.584497 3.445128 7.950269 11.731604 2.173899 2.184048 1.094244 4.684705 6.112706 8.775587 7.278538 7.015716 6.888675 10.889203 9.740121 8.202519 8.079585 4.338335 8.679989 12.436287 12.002105 12.041708 2.514989 2.520534 0.000000 4.745239 0.994399 2.339981 6.202962 6.551368 6.960794 7.947580 5.789076 8.224882 6.708160 4.492505 8.051842 8.598768 6.664744 3.245342 9.131745 7.784409 5.707572 8.937618 9.113035 3.695564 5.951022 5.101050 1.960633 6.749303 8.657528 4.702904 8.642920 5.864375 9.692550 6.423206 10.126394 7.880830 6.654475 9.813691 10.073850 9.368192 8.934261 3.235440 7.025019 5.707311 0.000000 0.2876289 0.1768541 0.1269038 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 268 268 268 268 268 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 16290 NPrTT= 83994 LenC2= 14061 LenP2D= 44070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.38D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 267 267 267 267 268 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1034.90727647569 -1034.94940373866 -0.042127262971 -1035.16399478712 -0.214591048455 -1034.35513921519 0.808855571933 -1035.26364397939 -0.908504764203 -1035.32753981477 -0.063895835386 -1035.33214373853 -0.004603923753 -1035.33235944889 -0.000215710364 -1035.33246188662 -0.000102437729 -1035.33249849064 -0.000036604018 -1035.33249699600 0.000001494639 -1035.33249937385 -0.000002377848 -1035.33249939451 -0.000000020660 -1035.33249953102 -0.000000136511 -1035.33249953440 -0.000000003382 -1035.33249953476 -0.000000000355 -1035.33249953483 -0.000000000077 -1035.33249953485 -0.000000000015 -1035.33249953 18 1.031846678546e+03 -6.317066672469e+03 2.298268439280e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.78060671e-01 -2.79775697e-02 8.97401364e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 6 6 6 6 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 -0.002873005 0.011707699 -0.029395618 0.022708449 0.017930811 0.019400950 -0.019153403 0.008022321 -0.025757554 -0.016398468 -0.006288482 0.025948700 0.018745120 -0.026922915 -0.005756676 0.018824774 0.023770065 0.002442788 -0.005117167 0.005855395 0.014138714 -0.004847631 0.009663434 -0.019211356 -0.008139482 -0.007562729 0.012449671 -0.002917731 -0.005678135 -0.020521586 0.000842523 -0.012238554 0.002750589 -0.008985437 0.011684173 -0.000050318 -0.001530667 -0.003125223 0.010297061 0.003300379 -0.002628903 -0.008548101 0.007689696 0.011360830 -0.002252513 -0.007132012 -0.005088456 0.009549039 -0.001344013 -0.003963099 -0.010275712 0.001414179 -0.013503346 0.008493779 -0.008331879 -0.010987937 -0.002796884 -0.007123592 0.005659887 -0.000287106 0.015614483 -0.004181277 0.006778928 -0.000124038 -0.008232425 0.004553015 0.012751782 0.000724033 0.003752341 -0.006910818 -0.010841077 -0.003885284 0.002458824 -0.001774443 0.006233121 0.002242641 -0.004985321 0.005318039 0.006294499 -0.003779433 -0.001770095 0.001910403 0.003634305 0.006127805 0.006079994 0.004584887 -0.000602565 -0.003614407 0.003831932 0.004511872 -0.001805994 0.004549437 -0.004511628 -0.003536821 -0.003265827 0.004935709 -0.000606005 -0.002404226 -0.006226418 -0.006460087 -0.002040478 -0.001529259 -0.003964892 -0.005413094 -0.001174619 -0.003088881 0.002382741 0.005212816 0.002109988 0.008620232 0.001268460 -0.001119923 0.003387313 -0.005339365 -0.000917177 0.006611966 -0.002046075 0.000907111 -0.005714947 0.002822911 0.005758882 -0.000579029 0.002122205 -0.003610196 0.007217891 -0.007169779 0.029395618 0.009404673 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1035.36362879180 -1035.36367960810 -0.000050816301 -1035.36367937237 0.000000235723 -1035.36367980480 -0.000000432422 -1035.36367983941 -0.000000034612 -1035.36367984453 -0.000000005122 -1035.36367984525 -0.000000000713 -1035.36367984523 0.000000000015 -1035.36367984529 -0.000000000059 -1035.36367985 9 1.030143212422e+03 -6.231389347894e+03 2.256396217161e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509953. IVT= 250474 IEndB= 250474 NGot= 939524096 MDV= 208640972 LenX= 208640972 LenY= 208564355 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= 38226 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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0.80231 0.86518 0.91978 0.14866 -0.08716 -0.27750 1.17437 0.81401 0.74923 0.55358 0.88037 0.89624 0.84213 0.08653 0.17180 0.22741 1.17438 0.81393 0.75088 0.59569 0.91905 0.86416 0.83052 0.20303 0.05746 0.21010 1.17438 0.81406 0.74997 0.55926 0.80183 0.88554 0.92913 0.22059 0.09740 0.21247 1.17438 0.81400 0.75282 0.56211 0.78651 0.90348 0.92367 0.18748 0.13184 0.11098 1.17446 0.81383 0.77752 0.32034 0.80288 0.85571 0.86853 -0.09225 0.07613 0.08497 1.17443 0.81405 0.75786 0.39554 0.87181 0.86713 0.82947 -0.09093 -0.06148 0.00259 1.17439 0.81404 0.75026 0.54999 0.89341 0.87984 0.83867 0.22081 0.08235 0.19155 1.17440 0.81402 0.75045 0.55510 0.87611 0.89203 0.84187 0.07117 0.20181 0.20819 1.17427 0.81394 0.74603 0.47932 0.91255 0.86412 0.85461 -0.11175 0.06723 0.11853 1.17441 0.81415 0.75499 0.52668 0.78910 0.89159 0.92382 0.20866 0.12906 0.01777 1.17442 0.81413 0.75582 0.52999 0.78258 0.88055 0.94024 0.18937 0.01892 0.13905 1.17430 0.81410 0.75033 0.51276 0.93447 0.85999 0.84888 0.10209 0.12635 0.21153 1.17443 0.81416 0.75585 0.53848 0.78990 0.89801 0.91258 0.22112 0.14254 -0.00760 1.17420 0.81432 0.72357 0.72933 0.90538 0.89638 0.92784 0.20860 0.18810 0.24368 1.17442 0.81398 0.75722 0.56630 0.92043 0.84746 0.83285 0.14407 0.08381 0.15362 1.17444 0.81408 0.75832 0.54043 0.90300 0.86170 0.82895 -0.00818 0.18011 0.17427 1.17437 0.81417 0.75091 0.53304 0.92119 0.86343 0.83612 0.11896 0.11895 0.11690 1.17464 0.81383 0.80377 0.25096 0.78814 0.84607 0.80226 0.08982 0.15560 0.15880 0.51369 0.25860 0.51705 0.25806 0.50631 0.16182 0.51618 0.25298 0.51259 0.22585 0.51669 0.25689 0.51619 0.25416 0.51610 0.25704 0.51560 0.25712 0.51651 0.22104 0.51568 0.25468 0.51043 0.26740 0.50708 0.25887 0.51003 0.26461 0.51123 0.20544 0.51548 0.25454 0.51506 0.25055 0.47334 0.14647 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O C C C C 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 -0.286418 -0.453839 -0.244738 -0.359295 0.401637 0.496850 -0.395656 -0.419195 -0.444637 -0.347285 0.317879 0.439527 -0.395327 -0.385140 0.081145 -0.230222 -0.225056 -0.334821 -0.239475 -0.811404 -0.294159 -0.227122 -0.248031 0.116110 0.227711 0.224896 0.331871 0.230848 0.261556 0.226428 0.229650 0.226861 0.227285 0.262455 0.229638 0.222174 0.234047 0.225360 0.283331 0.229979 0.234386 0.380196 0.00000 -1.14270985e-01 -7.96298245e-01 4.85096694e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2904 -2.0240 1.2330 2.3877 -128.4821 -126.7640 -129.7993 -1.5452 -3.8957 -7.1908 -0.1336 1.5845 -1.4508 -1.5452 -3.8957 -7.1908 31.4067 -18.2304 -33.2030 -26.7215 -0.6952 -7.0045 1.2371 -17.5938 -12.1369 -28.8343 -5988.8053 -4182.5699 -1055.7743 466.6100 238.7773 654.8617 -7.2607 302.7243 22.2562 -1516.9626 -1148.2568 -850.3763 -55.6669 121.4420 287.6137 0 -1035.3636798 5.825E-9 3.06E-5 -0.0993575,1.1780011,-1.0786436,-1.1487955,-2.8963706,-5.3461938 C01 [X(C21H18O3)] -0.114271 -0.7962982 0.4850967 @ 0.000063451 -0.000136628 0.000006836 0.000025037 -0.000025407 0.000016267 -0.000025959 0.000041825 0.000015300 0.000094534 0.000050087 0.000014126 -0.000014966 0.000007022 -0.000017708 -0.000025581 -0.000008765 -0.000044522 -0.000028476 0.000001463 0.000002323 0.000009683 0.000017037 0.000039322 -0.000000477 -0.000010101 0.000004690 0.000008901 0.000021524 0.000033711 -0.000180960 0.000076729 0.000032978 0.000015057 -0.000003068 -0.000010526 0.000006756 -0.000009996 0.000003730 -0.000019229 0.000001435 0.000016061 0.000123889 -0.000013445 -0.000035148 0.000007977 0.000005238 0.000003139 -0.000015159 -0.000026096 0.000009252 0.000038913 0.000021056 -0.000013707 0.000000478 0.000007152 -0.000008594 -0.000005651 0.000021355 0.000002177 -0.000049821 0.000028436 -0.000015050 0.000018113 0.000014503 -0.000014608 0.000005259 -0.000023413 0.000015113 -0.000000260 -0.000037695 -0.000018514 0.000002873 -0.000004411 -0.000021018 -0.000002370 0.000002667 -0.000002559 -0.000005713 -0.000015737 -0.000022073 0.000003504 0.000002116 -0.000002928 -0.000005424 -0.000005615 0.000002492 0.000006647 -0.000001576 0.000008590 -0.000000410 -0.000001193 -0.000002002 -0.000002256 0.000002809 0.000003487 0.000001117 0.000003894 0.000003209 -0.000011459 -0.000008031 0.000001319 -0.000001078 0.000000881 0.000005756 0.000002429 -0.000005938 0.000004059 -0.000001844 -0.000004884 0.000003834 0.000005586 -0.000002434 0.000006964 -0.000002253 0.000010072 -0.000003953 -0.000013542 0.000000526 -0.000003527 -0.000001393 0.000008481 -0.000015209 -0.000025921 -0.000001878 -0.000003093 300.2228999999998 AuxInfo=1/0/N:20,19,16,17,23,22,9,10,21,18,13,14,7,8,12,6,5,15,11,4,24,2,3,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,23.1/rA:42OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s6;s1;;s7s12;s8s12;s11;s9;s10;s11;s16s17;s12;s15;s18;s21s22;s2s3s15;s4;s7;s8;s9;s10;s13;s14;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2108 CBGUSER 000155887 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C21H18O3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.2228999999998 0 1 AuxInfo=1/0/N:20,19,16,17,23,22,9,10,21,18,13,14,7,8,12,6,5,15,11,4,24,2,3,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,23.1/rA:42OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s6;s1;;s7s12;s8s12;s11;s9;s10;s11;s16s17;s12;s15;s18;s21s22;s2s3s15;s4;s7;s8;s9;s10;s13;s14;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7648.inp" -scrdir="/scratch/" chk=000155887-Freq.chk nprocshared=8 mem=21GB #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 000155887 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 16 16 16 12 12 12 12 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 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 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 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 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| 0.000228 0.000051 0.055970 0.021635 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.692204e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1909.4861936544 276 648 276 84 84 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 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2228999999998 AuxInfo=1/0/N:20,19,16,17,23,22,9,10,21,18,13,14,7,8,12,6,5,15,11,4,24,2,3,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,23.1/rA:42OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s6;s1;;s7s12;s8s12;s11;s9;s10;s11;s16s17;s12;s15;s18;s21s22;s2s3s15;s4;s7;s8;s9;s10;s13;s14;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.242504 0.000000 2.714600 2.311199 0.000000 1.483630 5.725839 4.059777 0.000000 2.399125 6.284938 4.243138 1.532375 0.000000 2.487552 6.449432 4.903738 1.530777 2.546382 0.000000 3.729437 7.691858 5.636681 2.540223 1.416016 3.164559 0.000000 2.690940 5.723171 3.488327 2.576972 1.415526 3.595543 2.442440 0.000000 3.684087 7.633527 6.243292 2.557529 3.534433 1.415043 3.694017 4.786250 0.000000 2.965606 6.294611 4.739258 2.554878 3.225461 1.417006 3.960377 3.853978 2.445323 0.000000 1.386311 3.750580 3.041843 2.500227 3.712509 3.163442 4.955480 4.050127 4.093207 3.627939 0.000000 5.019603 8.096654 5.838253 4.391826 2.859963 5.154929 2.462398 2.471905 5.978626 5.479888 6.381679 0.000000 4.845376 8.484391 6.298964 3.846070 2.454349 4.461937 1.410519 2.823512 5.010341 5.034724 6.150208 1.419181 0.000000 4.101121 6.759707 4.488297 3.866663 2.446698 4.772281 2.808009 1.413210 5.855646 4.947835 5.449511 1.417651 2.430033 0.000000 2.402246 2.398351 2.474488 3.787777 4.766317 4.450131 6.109952 4.732248 5.461846 4.618300 1.435737 7.174332 7.175565 6.050944 0.000000 4.852302 8.542647 7.232366 3.859422 4.728983 2.455777 4.782425 5.894863 1.413829 2.828103 5.162645 6.946979 5.969567 6.886096 6.433406 0.000000 4.324302 7.360741 5.974646 3.852597 4.501357 2.450758 4.992721 5.165095 2.820704 1.410554 4.791928 6.525677 5.993558 6.133523 5.723791 2.446734 0.000000 2.473506 4.861961 4.454596 2.941788 4.399640 3.267188 5.403017 5.081103 3.710441 3.991014 1.419685 7.216260 6.731380 6.476409 2.468675 4.703189 4.916958 0.000000 5.111816 8.423074 7.119544 4.366962 5.126377 2.836705 5.343070 6.055390 2.447413 2.451368 5.456664 7.192021 6.409975 7.008837 6.547530 1.413211 1.415959 5.228803 0.000000 6.492725 9.271851 7.017447 5.911038 4.379138 6.631879 3.857384 3.864863 7.405617 6.874541 7.851600 1.519378 2.558265 2.558014 8.563551 8.297153 7.830997 8.721138 8.493227 0.000000 3.700208 2.704814 3.707891 4.957023 6.079288 5.472552 7.371594 6.137035 6.281927 5.660608 2.457930 8.561350 8.499285 7.459293 1.422479 7.147681 6.596491 2.819803 7.288850 9.958122 0.000000 3.743683 4.999026 5.220846 4.349589 5.793536 4.572576 6.797887 6.399090 4.857027 5.164428 2.452632 8.587147 8.124441 7.795480 2.840604 5.661910 5.916237 1.408344 6.146113 10.082581 2.433215 0.000000 4.230775 4.109073 4.930043 5.195263 6.519379 5.537648 7.677157 6.856671 6.046128 5.904108 2.846126 9.194156 8.924444 8.233069 2.468330 6.831303 6.693859 2.453066 7.127619 10.649764 1.406244 1.414507 0.000000 2.842483 1.417421 1.255329 4.322512 4.884966 5.094879 6.294333 4.413877 6.314138 5.023243 2.552642 6.842276 7.135316 5.555086 1.484469 7.283498 6.188335 3.841959 7.230598 8.099677 2.511350 4.324690 3.814252 0.000000 2.122960 6.186005 4.746970 1.110884 2.169414 2.169666 2.795615 3.322276 2.639875 3.452112 2.723438 4.869415 4.144267 4.512106 4.085742 4.048671 4.614702 2.750158 4.856330 6.357069 5.075673 4.090623 5.092536 4.838387 0.000000 4.141549 8.300908 6.380900 2.734766 2.182887 3.054980 1.097373 3.439680 3.142969 4.064074 5.193542 3.449908 2.171345 3.905226 6.485916 4.187825 4.919000 5.352646 4.973087 4.728624 7.637637 6.708898 7.745966 6.890665 2.700293 0.000000 2.282846 4.670132 2.405598 2.783156 2.173001 3.808784 3.432630 1.094390 5.131530 3.885678 3.514021 3.463635 3.917861 2.186602 3.919831 6.220944 5.237097 4.742720 6.267160 4.743425 5.337941 5.954108 6.211383 3.400681 3.591691 4.342562 0.000000 3.985955 8.010055 6.676405 2.761436 3.714986 2.180366 3.687258 5.077632 1.098503 3.441560 4.316691 6.119415 5.024901 6.111425 5.743150 2.178448 3.919197 3.741655 3.441121 7.530172 6.493307 4.839249 6.132645 6.692146 2.388256 2.939398 5.499269 0.000000 2.708638 5.564494 3.893391 2.745764 3.164743 2.174058 4.139854 3.374930 3.434966 1.095648 3.491941 5.215025 5.059030 4.453378 4.221118 3.923725 2.182179 4.217481 3.447343 6.566546 5.378263 5.370669 5.877532 4.326442 3.797751 4.512165 3.194584 4.342211 0.000000 5.834333 9.565954 7.393111 4.712110 3.443822 5.180616 2.172371 3.920530 5.490814 5.800352 7.098071 2.179581 1.097062 3.427939 8.187685 6.336265 6.611198 7.555913 6.853730 2.764218 9.481474 8.940435 9.824634 8.209687 4.878257 2.490665 5.014870 5.406920 5.945553 0.000000 4.708627 6.677422 4.449760 4.744127 3.435490 5.655701 3.905199 2.169646 6.825250 5.668700 5.991370 2.175988 3.426896 1.097222 6.364442 7.825095 6.840203 7.149140 7.834244 2.760651 7.765135 8.403417 8.682210 5.622716 5.431247 5.002417 2.507514 7.132215 5.009873 4.338819 0.000000 5.791445 9.496334 8.255516 4.734830 5.592592 3.446794 5.471278 6.836550 2.178864 3.923876 6.013315 7.720230 6.625638 7.783600 7.310317 1.095777 3.441449 5.366369 2.179715 9.026710 7.921327 6.198512 7.451111 8.252741 4.732940 4.712982 7.219818 2.505841 5.019489 6.851630 8.762726 0.000000 4.996621 7.539297 6.219841 4.727720 5.250800 3.442289 5.797316 5.694767 3.916474 2.174271 5.444376 7.038778 6.665646 6.573285 6.177264 3.439623 1.095774 5.699719 2.179986 8.255386 7.024073 6.610069 7.229343 6.476339 5.580670 5.836100 5.668615 5.014963 2.512567 7.299803 7.152581 4.347253 0.000000 2.747659 5.857251 5.158014 2.619418 4.121725 2.737656 4.892138 5.071214 2.840310 3.731753 2.184517 6.960185 6.279521 6.418383 3.461793 3.882428 4.565867 1.091621 4.634657 8.471983 3.911061 2.164113 3.435705 4.732084 2.214716 4.648084 4.963175 2.716549 4.211652 6.997056 7.220674 4.449388 5.484956 0.000000 6.175599 9.304650 8.079183 5.462639 6.183467 3.932434 6.326222 7.081134 3.441437 3.443706 6.458651 8.108644 7.319997 7.975380 7.488559 2.180028 2.182591 6.171290 1.095731 9.344485 8.147272 6.971048 7.929856 8.169708 5.931924 5.915789 7.290173 4.346939 4.353133 7.685600 8.776611 2.512834 2.512325 5.585039 0.000000 7.161080 10.195014 7.916087 6.400151 4.900975 6.942635 4.112486 4.625908 7.557788 7.188043 8.528124 2.182327 2.720720 3.435460 9.347262 8.328898 8.000480 9.293943 8.536135 1.104447 10.737894 10.682290 11.348802 8.974907 6.812751 4.805770 5.580585 7.669892 7.002499 2.513016 3.762282 8.972634 8.426130 8.935128 9.311583 0.000000 6.911159 9.537756 7.367946 6.382731 4.875692 7.277656 4.359259 4.350548 8.026192 7.655831 8.217855 2.178444 3.098983 3.077900 8.887472 9.019220 8.694907 9.076652 9.327218 1.107693 10.247717 10.400663 10.940300 8.415648 6.690068 5.194212 5.180041 8.028348 7.348908 3.217750 3.177216 9.717170 9.178936 8.851608 10.220282 1.781417 0.000000 6.811164 9.201246 6.950385 6.408440 4.897452 7.083867 4.608867 4.122976 7.983937 7.127386 8.172329 2.180778 3.426404 2.730419 8.745511 8.820207 8.057171 9.162460 8.856209 1.104426 10.157759 10.504329 10.962196 8.114053 6.987005 5.552934 4.833762 8.226433 6.676222 3.750625 2.529770 9.619562 8.347605 9.009342 9.677343 1.787575 1.780517 0.000000 4.560053 2.273845 3.937481 5.907853 6.919523 6.449125 8.256571 6.805457 7.323102 6.514170 3.438356 9.247105 9.311380 8.059391 2.160399 8.156705 7.427206 3.912233 8.204316 10.585207 1.092581 3.430971 2.176838 2.683081 6.083447 8.599551 5.906933 7.570000 6.112505 10.326144 8.235966 8.952463 7.746212 5.003519 9.029916 11.420445 10.849494 10.701794 0.000000 4.632975 6.062192 6.301213 4.992682 6.479305 5.054986 7.338096 7.235063 5.038823 5.739085 3.439610 9.302476 8.706636 8.620645 3.936349 5.713065 6.328197 2.165226 6.322770 10.806425 3.429249 1.095791 2.181436 5.420449 4.583044 7.095644 6.888874 4.893393 6.108313 9.438611 9.298794 6.066335 7.070916 2.477891 7.061015 11.340078 11.119496 11.295709 4.343418 0.000000 5.324843 4.719805 5.865327 6.267141 7.606296 6.551557 8.744689 7.943118 6.963104 6.893186 3.940369 10.280313 10.001785 9.313219 3.457353 7.660269 7.584496 3.445127 7.950268 11.731604 2.173899 2.184048 1.094244 4.684705 6.112706 8.775587 7.278538 7.015715 6.888674 10.889203 9.740120 8.202519 8.079584 4.338335 8.679988 12.436287 12.002104 12.041708 2.514988 2.520535 0.000000 4.745239 0.994398 2.339981 6.202962 6.551368 6.960794 7.947580 5.789076 8.224882 6.708160 4.492505 8.051842 8.598768 6.664744 3.245342 9.131745 7.784408 5.707571 8.937618 9.113036 3.695564 5.951022 5.101050 1.960633 6.749303 8.657528 4.702904 8.642920 5.864375 9.692550 6.423206 10.126394 7.880830 6.654476 9.813690 10.073851 9.368192 8.934261 3.235440 7.025020 5.707311 0.000000 C21H18O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 300.2228999999998 AuxInfo=1/0/N:20,19,16,17,23,22,9,10,21,18,13,14,7,8,12,6,5,15,11,4,24,2,3,1/E:(3,4)(7,8)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.3,23.1/rA:42OOO1CC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s5;s5;s6;s6;s1;;s7s12;s8s12;s11;s9;s10;s11;s16s17;s12;s15;s18;s21s22;s2s3s15;s4;s7;s8;s9;s10;s13;s14;s16;s17;s18;s19;s20;s20;s20;s21;s22;s23;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2876289 0.1768541 0.1269038 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= 16290 NPrTT= 83994 LenC2= 14061 LenP2D= 44070. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 6.38D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 267 267 267 267 267 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1034.96717971373 -1034.98522246866 -0.018042754932 -1035.21770765498 -0.232485186327 -1034.32280594592 0.894901709066 -1035.27903921833 -0.956233272413 -1035.35896134608 -0.079922127752 -1035.36323382092 -0.004272474838 -1035.36355623347 -0.000322412548 -1035.36363593234 -0.000079698867 -1035.36364399959 -0.000008067254 -1035.36359285700 0.000051142587 -1035.36359298960 -0.000000132597 -1035.36359282242 0.000000167181 -1035.36359358326 -0.000000760845 -1035.36359364923 -0.000000065968 -1035.36359365069 -0.000000001459 -1035.36359365096 -0.000000000267 -1035.36359365099 -0.000000000028 -1035.36359365099 -0.000000000007 -1035.36359365 19 1.030143605574e+03 -6.231389437723e+03 2.256396044843e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510961. IVT= 251482 IEndB= 251482 NGot= 2818572288 MDV= 2087688156 LenX= 2087688156 LenY= 2087611539 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= 38226 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 2818571588 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741271968. 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= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.61D-14 1.00D-09 XBig12= 5.18D+02 8.79D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.61D-14 1.00D-09 XBig12= 1.91D+02 2.97D+00. 126 vectors produced by pass 2 Test12= 1.61D-14 1.00D-09 XBig12= 6.88D-01 8.47D-02. 126 vectors produced by pass 3 Test12= 1.61D-14 1.00D-09 XBig12= 4.50D-04 1.46D-03. 98 vectors produced by pass 4 Test12= 1.61D-14 1.00D-09 XBig12= 7.77D-08 2.29D-05. 13 vectors produced by pass 5 Test12= 1.61D-14 1.00D-09 XBig12= 6.18D-12 2.20D-07. 3 vectors produced by pass 6 Test12= 1.61D-14 1.00D-09 XBig12= 1.84D-15 2.17D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 618 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 235.44 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.892 11.838 258.216 -3.510 -34.110 171.210 477.007 16.676 491.198 -6.319 -118.493 347.083 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3769.300S 2017-08-31T16:31:20.000+02:00 -18.79981 -18.79900 -18.75737 -10.03278 -9.98387 -9.97491 -9.93070 -9.92265 -9.92169 -9.91723 -9.91520 -9.91398 -9.91292 -9.91145 -9.91061 -9.91041 -9.90875 -9.90746 -9.90688 -9.89881 -9.89572 -9.89154 -9.88754 -9.88615 -1.00613 -0.98108 -0.92348 -0.79372 -0.78298 -0.77048 -0.72709 -0.70589 -0.68576 -0.68234 -0.67874 -0.66289 -0.64007 -0.60328 -0.59553 -0.56403 -0.55512 -0.54437 -0.53465 -0.52328 -0.50674 -0.48777 -0.46946 -0.46031 -0.44961 -0.42930 -0.42557 -0.41287 -0.40557 -0.40141 -0.39893 -0.39581 -0.39311 -0.38939 -0.38527 -0.37762 -0.36547 -0.36464 -0.35986 -0.34871 -0.34598 -0.33600 -0.33192 -0.32671 -0.32001 -0.31664 -0.30806 -0.30221 -0.29780 -0.29118 -0.28664 -0.27552 -0.26617 -0.24044 -0.23187 -0.22887 -0.22040 -0.21594 -0.20581 -0.20246 -0.08642 -0.05017 -0.04552 -0.03726 -0.02802 -0.02179 0.00310 0.04560 0.05103 0.08217 0.08895 0.09398 0.09861 0.10319 0.10648 0.10916 0.11284 0.12532 0.12878 0.13483 0.13649 0.13964 0.14497 0.15472 0.15894 0.16031 0.16526 0.16836 0.17466 0.17676 0.18206 0.19112 0.19365 0.19852 0.20779 0.21502 0.21982 0.23026 0.23245 0.24479 0.24691 0.25201 0.25555 0.25823 0.26442 0.26841 0.27195 0.27481 0.27822 0.28474 0.28731 0.29804 0.30651 0.31568 0.32890 0.33320 0.33542 0.33729 0.34216 0.34567 0.35118 0.35573 0.35637 0.36267 0.36565 0.36808 0.36991 0.37742 0.38005 0.38311 0.38831 0.39939 0.40303 0.40433 0.40936 0.41179 0.41434 0.41666 0.42309 0.42893 0.43381 0.43717 0.43796 0.43988 0.44498 0.45523 0.46225 0.47412 0.48512 0.48766 0.49522 0.50422 0.51101 0.52335 0.52661 0.53831 0.55927 0.56540 0.57749 0.58516 0.60130 0.61220 0.61419 0.62276 0.63370 0.63736 0.64376 0.65059 0.65445 0.66321 0.66708 0.68696 0.69598 0.70229 0.70770 0.72090 0.74808 0.76571 0.77860 0.79874 0.81698 0.82262 0.82867 0.85104 0.85711 0.88865 0.90448 0.90845 0.90966 0.92102 0.92207 0.94749 0.96516 0.97549 0.98721 0.99077 1.00224 1.01660 1.02937 1.03729 1.05574 1.05961 1.06624 1.08942 1.10311 1.11183 1.12440 1.13662 1.15390 1.17393 1.17504 1.20130 1.20392 1.23519 1.24657 1.27966 1.30887 1.33460 1.35231 1.36683 1.39289 1.44260 1.48887 1.51979 1.54454 1.60647 1.75373 1.89306 22.25285 22.30347 22.39111 22.48733 22.53373 22.55072 22.56719 22.56974 22.58080 22.59286 22.61833 22.65104 22.66226 22.66297 22.67759 22.68360 22.69609 22.73192 22.77378 22.77420 22.81173 41.46790 41.55884 41.60161 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O C C C C 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 -0.286470 -0.453839 -0.244738 -0.359386 0.401571 0.497317 -0.395586 -0.419208 -0.444689 -0.347509 0.317870 0.439424 -0.395221 -0.384973 0.081159 -0.230169 -0.225142 -0.334779 -0.239529 -0.811424 -0.294020 -0.227210 -0.248039 0.116125 0.227698 0.224855 0.331882 0.230868 0.261489 0.226418 0.229558 0.226854 0.227311 0.262409 0.229661 0.222181 0.234048 0.225357 0.283301 0.230011 0.234377 0.380191 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O C C C C C C C C C C C C C C C C C C C C C -0.286470 -0.073648 -0.244738 -0.131688 0.401571 0.497317 -0.170731 -0.087326 -0.213821 -0.086020 0.317870 0.439424 -0.168803 -0.155416 0.081159 -0.003315 0.002169 -0.072371 -0.009868 -0.129839 -0.010719 0.002801 -0.013663 0.116125 0.00000 1.72314026e-01 8.50952971e-01 -3.58337500e-01 2.76892147e+02 1.18375344e+01 2.58215660e+02 -3.50985989e+00 -3.41096876e+01 1.71210247e+02 -25.5055 -8.3360 -5.4758 -2.3371 -0.0006 -0.0005 -0.0003 12.2709 25.0940 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -25.3737 10.2108 25.0378 30.1803 40.4088 47.0053 59.3469 61.8356 112.8184 132.1320 160.7989 180.0045 190.0997 229.9256 247.5599 268.5659 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