Gaussian 09 GINC-KIMIK2021 CBGUSER 000156388 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 324.1996999999998 0 1 AuxInfo=1/0/N:23,25,22,20,21,17,18,14,16,9,8,12,19,15,13,7,10,11,24,3,4,2,5,6,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,24.1/rA:39OO1OO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s2s8s9;s7;s1s7;s8;s4s10s14;;s12s16;s13s16;s3s10;s9;s19;s20s21;s16;s5s6s12;s1;s14;s17;s18;s20;s21;s22;s23;s23;s23;s25;s25;s25;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-4210.inp" -scrdir="/scratch/" chk=000156388.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 000156388 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 16 16 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 15.9949146 15.9949146 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 3 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 12 12 13 14 14 16 16 16 17 18 19 20 20 21 21 22 23 23 23 25 25 25 13 25 11 19 38 15 24 39 24 8 12 13 11 14 10 11 20 15 19 17 24 18 15 26 17 18 23 27 28 21 22 29 22 30 31 32 33 34 35 36 37 1.364 1.4255 1.2262 1.3632 0.9724 1.2252 1.3596 0.981 1.2328 1.4748 1.3976 1.3975 1.4911 1.3401 1.3953 1.4767 1.4003 1.4726 1.3998 1.3948 1.4588 1.3948 1.4777 1.0866 1.3949 1.3949 1.4913 1.0876 1.0874 1.395 1.3953 1.0867 1.3935 1.0869 1.0862 1.0953 1.0946 1.0953 1.0935 1.0956 1.0937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 19 24 8 8 12 7 7 11 10 10 11 9 9 15 2 2 8 7 7 17 1 1 7 8 8 15 4 4 10 17 17 18 12 12 16 13 13 16 3 3 10 9 9 22 19 19 22 20 20 21 16 16 16 32 32 33 5 5 6 1 1 1 35 35 36 1 3 5 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 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 25 38 39 12 13 13 11 14 14 11 20 20 15 19 19 8 9 9 17 24 24 7 18 18 15 26 26 10 14 14 18 23 23 16 27 27 16 28 28 10 21 21 22 29 29 22 30 30 21 31 31 32 33 34 33 34 34 6 12 12 35 36 37 36 37 37 116.9578 109.5583 111.8594 120.6131 119.7651 119.6218 120.4282 119.1174 120.4497 120.7093 119.7824 119.508 120.3923 120.0802 119.5275 121.45 120.5312 118.0168 120.196 121.6837 118.1203 121.1708 118.6456 120.1835 122.7033 121.4041 115.8925 121.729 120.5527 117.718 120.0069 120.0087 119.9844 119.9879 121.286 118.7215 120.0039 119.6936 120.3023 122.7591 117.3138 119.9271 120.0319 121.3149 118.6532 120.0714 120.9532 118.9755 120.1071 119.9275 119.9655 111.3506 110.0681 110.9882 108.5506 106.9716 108.8089 122.4378 112.305 125.2572 108.9719 112.6538 108.4036 109.3849 108.58 108.7639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 13 13 13 38 38 39 39 12 12 13 13 8 8 13 13 8 8 12 12 7 7 14 14 7 7 11 11 11 11 20 20 10 10 20 20 10 10 11 11 9 9 19 19 9 9 15 15 7 7 24 24 7 7 17 17 1 1 7 7 8 8 26 26 18 18 23 23 17 17 23 23 17 17 17 18 18 18 3 3 10 10 9 9 29 29 19 19 30 30 1 1 1 1 1 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 13 13 25 25 25 19 19 24 24 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 10 10 10 10 11 11 11 11 20 20 20 20 15 15 15 15 19 19 19 19 17 17 17 17 24 24 24 24 18 18 18 18 15 15 15 15 17 17 17 17 18 18 18 18 23 23 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 22 7 18 35 36 37 10 21 6 12 11 14 11 14 17 24 17 24 1 18 1 18 2 9 2 9 15 26 15 26 15 19 15 19 2 8 2 8 22 29 22 29 4 14 4 14 3 21 3 21 16 27 16 27 5 6 5 6 16 28 16 28 4 10 4 10 12 27 12 27 13 28 13 28 32 33 34 32 33 34 22 30 22 30 21 31 21 31 20 31 20 31 -90.001 90.0291 112.681 -8.9066 -129.3187 179.9912 0.0149 -0.0247 -179.957 -90.7927 89.9946 89.2268 -89.9858 -179.9824 0.0037 -0.0019 179.9842 0.0087 179.9781 -179.9719 -0.0025 2.1181 -178.399 -178.6798 0.8031 179.3032 -0.5803 0.0907 -179.7927 0.2146 -179.8069 -179.9714 0.0071 178.5348 -0.9531 -1.2797 179.2324 0.0096 -179.9933 179.8258 -0.1771 -179.511 0.6678 0.5104 -179.3108 -179.9928 -0.0171 -0.0141 179.9615 0.006 -179.1988 -179.9805 0.8146 -150.0505 30.0195 29.9359 -149.9941 179.9731 0.1298 0.0029 -179.8404 179.3401 -0.8365 -0.7704 179.053 -0.0056 179.2195 179.9795 -0.7953 0.0012 179.8435 -179.984 -0.1416 154.6606 -84.9105 35.6063 -25.3542 95.0746 -144.4085 179.9875 -0.0176 0.0105 -179.9945 -0.0163 179.9958 179.9865 -0.0014 0.0062 179.9941 -179.9889 -0.001 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 83188 LenC2= 13618 LenP2D= 43270. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.15D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00083 0.00348 0.00517 0.00939 0.01011 0.01294 0.01502 0.01630 0.01649 0.01782 0.01846 0.01900 0.01942 0.01984 0.02098 0.02112 0.02119 0.02132 0.02154 0.02156 0.02159 0.02161 0.02165 0.02169 0.02179 0.02224 0.02307 0.02923 0.03718 0.04306 0.04928 0.06004 0.07167 0.07316 0.10236 0.10782 0.14935 0.15726 0.15982 0.15992 0.15998 0.16000 0.16001 0.16003 0.16010 0.16015 0.16039 0.16079 0.16142 0.16506 0.22107 0.22614 0.23129 0.23567 0.23621 0.23732 0.24116 0.24776 0.24910 0.24934 0.24980 0.24988 0.25004 0.25111 0.25196 0.25305 0.25511 0.29480 0.32428 0.32843 0.33394 0.33576 0.34156 0.34209 0.34250 0.34277 0.34374 0.34507 0.34882 0.35118 0.35148 0.35182 0.35203 0.35228 0.35266 0.35418 0.35567 0.36723 0.39689 0.40562 0.41228 0.42898 0.44123 0.44889 0.45672 0.46243 0.46290 0.46632 0.46752 0.48359 0.48510 0.50617 0.51516 0.51984 0.52643 0.53471 0.56615 0.58413 0.87211 0.90404 0.92943 RFO step: Lambda=-5.38585257D-08. 1 2 3 0.00166058 0.00000192 0.00000000 0.00000143 0.00000008 0.00000008 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 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 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 2.65459 2.79533 2.40188 2.63113 1.87507 2.40673 2.65261 1.87979 2.37773 2.82618 2.70720 2.69043 2.82631 2.58857 2.70530 2.83393 2.66872 2.82296 2.70053 2.67553 2.80986 2.67553 2.80841 2.07095 2.67228 2.66702 2.86743 2.06563 2.06960 2.68390 2.66447 2.06629 2.65954 2.07532 2.06872 2.08559 2.09226 2.08582 2.08479 2.08764 2.08215 2.08039 1.92622 1.89021 2.11570 2.12219 2.04341 2.08023 2.11866 2.08371 2.11475 2.11931 2.04900 2.08225 2.05528 2.14565 2.10584 2.11950 2.05665 2.11608 2.08451 2.08199 2.17158 1.99921 2.11199 2.16520 2.11583 2.00188 2.16624 2.06891 2.04794 2.05871 2.11228 2.11220 2.11287 2.06833 2.10189 2.12183 2.04806 2.11317 2.08131 2.09986 2.10201 2.09141 2.06568 2.12609 2.10436 2.08382 2.09501 2.09396 2.10056 2.08866 1.94800 1.93403 1.94452 1.87320 1.88805 1.87277 2.09895 1.97073 2.21348 1.92853 1.94057 1.83886 1.92107 1.91311 1.92011 -0.80389 2.36797 1.74582 -0.39280 -2.47239 -3.12586 0.01303 0.01294 -3.13614 -1.28123 1.89752 1.92830 -1.17614 -3.04161 0.06207 0.03500 3.13867 -0.08774 3.02173 3.11910 -0.05462 -0.20053 2.99288 2.90466 -0.18511 -3.09256 0.02211 0.08626 -3.08226 -0.00586 3.13117 -3.13014 0.00689 -2.94338 0.14597 0.18158 -3.01226 -0.01043 3.13357 -3.13534 0.00866 3.06090 -0.09580 -0.07588 3.05061 3.13957 0.00069 -0.00676 3.13754 0.01092 3.13774 -3.09281 0.03401 3.13601 -0.01366 -0.04275 3.09077 -3.14137 -0.01639 0.02936 -3.12885 -3.09927 0.05656 0.06766 -3.05969 -0.03739 3.11926 3.10245 -0.02409 0.01765 -3.10671 -3.12219 0.03664 2.64405 -1.55248 0.53134 -0.49934 1.58731 -2.61206 3.13958 -0.00072 -0.00475 3.13814 0.00621 -3.13382 -3.13787 0.00528 0.00128 3.14133 3.14158 -0.00156 -0.00005 -0.00008 0.00002 0.00001 -0.00001 0.00003 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00003 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 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-0.00033 0.00000 -0.00003 0.00027 0.00025 -0.00298 -0.00294 -0.00325 -0.00321 0.00008 0.00006 -0.00007 -0.00009 -0.00062 -0.00059 -0.00056 -0.00053 -0.00007 -0.00005 -0.00014 -0.00012 0.00011 0.00013 0.00018 0.00020 -0.00250 -0.00256 -0.00251 -0.00257 -0.00263 -0.00257 0.00007 0.00008 0.00013 0.00014 -0.00010 -0.00014 -0.00011 -0.00016 -0.00001 0.00004 -0.00001 0.00004 2.65469 2.79507 2.40186 2.63114 1.87506 2.40675 2.65243 1.87976 2.37770 2.82612 2.70716 2.69040 2.82630 2.58856 2.70530 2.83398 2.66876 2.82290 2.70052 2.67551 2.80993 2.67551 2.80835 2.07094 2.67230 2.66701 2.86742 2.06562 2.06959 2.68387 2.66443 2.06629 2.65956 2.07531 2.06871 2.08560 2.09226 2.08580 2.08477 2.08768 2.08215 2.08050 1.92625 1.89032 2.11589 2.12204 2.04338 2.08022 2.11861 2.08376 2.11482 2.11928 2.04896 2.08224 2.05528 2.14565 2.10587 2.11947 2.05665 2.11606 2.08450 2.08200 2.17151 1.99920 2.11207 2.16525 2.11580 2.00185 2.16622 2.06890 2.04797 2.05870 2.11228 2.11221 2.11290 2.06832 2.10187 2.12177 2.04806 2.11323 2.08128 2.09987 2.10203 2.09144 2.06562 2.12612 2.10435 2.08382 2.09502 2.09395 2.10057 2.08867 1.94799 1.93403 1.94454 1.87315 1.88804 1.87281 2.09906 1.97071 2.21338 1.92865 1.94062 1.83895 1.92098 1.91312 1.91994 -0.80396 2.36775 1.74456 -0.39406 -2.47353 -3.12590 0.01304 0.01265 -3.13639 -1.28002 1.89874 1.92929 -1.17513 -3.04177 0.06164 0.03504 3.13845 -0.08770 3.02194 3.11892 -0.05463 -0.19922 2.99413 2.90595 -0.18388 -3.09291 0.02170 0.08593 -3.08265 -0.00554 3.13130 -3.12991 0.00693 -2.94466 0.14474 0.18038 -3.01340 -0.01035 3.13367 -3.13535 0.00867 3.06151 -0.09521 -0.07508 3.05138 3.13948 0.00054 -0.00704 3.13720 0.01091 3.13771 -3.09254 0.03426 3.13303 -0.01660 -0.04600 3.08756 -3.14129 -0.01634 0.02929 -3.12894 -3.09989 0.05596 0.06711 -3.06023 -0.03747 3.11920 3.10231 -0.02421 0.01776 -3.10658 -3.12201 0.03683 2.64155 -1.55504 0.52883 -0.50191 1.58468 -2.61463 3.13966 -0.00064 -0.00461 3.13827 0.00612 -3.13396 -3.13799 0.00512 0.00128 3.14137 3.14157 -0.00153 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000011 0.008586 0.001660 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.975440e-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 1 1 2 3 3 4 5 5 6 7 7 7 8 8 9 9 9 10 10 12 12 13 14 14 16 16 16 17 18 19 20 20 21 21 22 23 23 23 25 25 25 13 25 11 19 38 15 24 39 24 8 12 13 11 14 10 11 20 15 19 17 24 18 15 26 17 18 23 27 28 21 22 29 22 30 31 32 33 34 35 36 37 1.4047 1.4792 1.271 1.3923 0.9922 1.2736 1.4037 0.9947 1.2582 1.4955 1.4326 1.4237 1.4956 1.3698 1.4316 1.4996 1.4122 1.4938 1.4291 1.4158 1.4869 1.4158 1.4861 1.0959 1.4141 1.4113 1.5174 1.0931 1.0952 1.4203 1.41 1.0934 1.4074 1.0982 1.0947 1.1036 1.1072 1.1038 1.1032 1.1047 1.1018 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 19 24 8 8 12 7 7 11 10 10 11 9 9 15 2 2 8 7 7 17 1 1 7 8 8 15 4 4 10 17 17 18 12 12 16 13 13 16 3 3 10 9 9 22 19 19 22 20 20 21 16 16 16 32 32 33 5 5 6 1 1 1 35 35 36 1 3 5 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 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 25 38 39 12 13 13 11 14 14 11 20 20 15 19 19 8 9 9 17 24 24 7 18 18 15 26 26 10 14 14 18 23 23 16 27 27 16 28 28 10 21 21 22 29 29 22 30 30 21 31 31 32 33 34 33 34 34 6 12 12 35 36 37 36 37 37 119.1973 110.3645 108.301 121.2205 121.5926 117.0787 119.1884 121.3903 119.3875 121.166 121.4277 117.3993 119.304 117.7588 122.9367 120.6559 121.4383 117.8372 121.2422 119.4335 119.2891 124.4223 114.5465 121.0081 124.0569 121.2279 114.699 124.1164 118.5398 117.3383 117.9551 121.0246 121.0202 121.0586 118.5064 120.4295 121.572 117.345 121.076 119.2503 120.3134 120.4361 119.8292 118.3546 121.8161 120.5708 119.3939 120.0352 119.975 120.3533 119.6716 111.6119 110.8119 111.4126 107.3263 108.1771 107.3019 120.2613 112.9144 126.8228 110.4964 111.1864 105.3589 110.0694 109.6134 110.0145 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 25 25 13 13 13 38 38 39 39 12 12 13 13 8 8 13 13 8 8 12 12 7 7 14 14 7 7 11 11 11 11 20 20 10 10 20 20 10 10 11 11 9 9 19 19 9 9 15 15 7 7 24 24 7 7 17 17 1 1 7 7 8 8 26 26 18 18 23 23 17 17 23 23 17 17 17 18 18 18 3 3 10 10 9 9 29 29 19 19 30 1 1 1 1 1 3 3 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 13 13 25 25 25 19 19 24 24 8 8 8 8 12 12 12 12 13 13 13 13 11 11 11 11 14 14 14 14 10 10 10 10 11 11 11 11 20 20 20 20 15 15 15 15 19 19 19 19 17 17 17 17 24 24 24 24 18 18 18 18 15 15 15 15 17 17 17 17 18 18 18 18 23 23 23 23 23 23 21 21 21 21 22 22 22 22 22 22 22 7 18 35 36 37 10 21 6 12 11 14 11 14 17 24 17 24 1 18 1 18 2 9 2 9 15 26 15 26 15 19 15 19 2 8 2 8 22 29 22 29 4 14 4 14 3 21 3 21 16 27 16 27 5 6 5 6 16 28 16 28 4 10 4 10 12 27 12 27 13 28 13 28 32 33 34 32 33 34 22 30 22 30 21 31 21 31 20 31 20 -46.0596 135.6748 100.0282 -22.5056 -141.6575 -179.0985 0.7465 0.7412 -179.6874 -73.409 108.7197 110.4832 -67.3881 -174.2714 3.5561 2.0053 179.8328 -5.027 173.1323 178.7112 -3.1296 -11.4896 171.4796 166.425 -10.6059 -177.1908 1.2665 4.9421 -176.6006 -0.3355 179.4028 -179.3437 0.3946 -168.643 8.3633 10.4037 -172.59 -0.5976 179.5405 -179.6417 0.4964 175.3765 -5.489 -4.3476 174.7869 179.8843 0.0395 -0.3876 179.7676 0.6255 179.7791 -177.205 1.9486 179.6801 -0.7825 -2.4496 177.0878 -179.9871 -0.9394 1.6821 -179.2701 -177.5751 3.2405 3.8769 -175.3075 -2.1425 178.7201 177.7571 -1.3802 1.0111 -178.0013 -178.8885 2.0991 151.4931 -88.9506 30.4435 -28.6103 90.9459 -149.66 179.8849 -0.0412 -0.2719 179.8019 0.356 -179.5545 -179.787 0.3025 0.0736 179.9847 179.9993 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 324.1996999999998 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0.14881 0.23443 1.17433 0.81388 0.75095 0.56782 0.92499 0.92918 0.78944 0.19105 0.20444 0.23866 1.17436 0.81378 0.77656 0.28833 0.94872 0.79898 0.82067 -0.08250 0.16342 0.04756 1.17432 0.81398 0.75168 0.55166 0.92585 0.77717 0.93485 0.07973 0.21741 0.19779 1.17429 0.81404 0.74779 0.54710 0.93206 0.81298 0.91132 0.16291 0.25029 0.10946 1.17439 0.81406 0.75778 0.51235 0.93938 0.76443 0.91702 0.03120 0.21030 0.08673 1.17414 0.81428 0.72517 0.71881 0.88249 0.94193 0.93517 0.14723 0.24540 0.23258 1.17451 0.81371 0.80397 0.22918 0.84128 0.88228 0.76782 0.12229 0.13488 0.16164 1.17430 0.81431 0.74944 0.67191 0.95884 0.85945 0.84424 0.19274 0.13077 0.13359 0.51377 0.20473 0.51548 0.21072 0.51563 0.22127 0.51405 0.19834 0.51780 0.25376 0.51925 0.23908 0.51419 0.25935 0.51114 0.24597 0.51321 0.25769 0.51968 0.24535 0.51478 0.25400 0.51879 0.25186 0.49423 0.14769 0.47666 0.13601 0.0342 1.0531 2.2893 2.5201 -95.3871 -129.0450 -157.2011 4.7152 8.4937 -0.7822 31.8240 -1.8339 -29.9900 4.7152 8.4937 -0.7822 165.4601 -43.7910 25.4036 -35.5957 10.2792 29.7870 -3.0461 1.9197 16.7981 5.2880 -6108.0933 -1477.1827 -1286.9937 -76.4560 -31.6579 73.9366 -47.5066 118.0624 -17.1217 -1650.4890 -1564.5413 -547.0366 -20.0558 -43.0277 80.5711 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 0 324.1996999999998 AuxInfo=1/0/N:23,25,22,20,21,17,18,14,16,9,8,12,19,15,13,7,10,11,24,3,4,2,5,6,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,24.1/rA:39OO1OO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s2s8s9;s7;s1s7;s8;s4s10s14;;s12s16;s13s16;s3s10;s9;s19;s20s21;s16;s5s6s12;s1;s14;s17;s18;s20;s21;s22;s23;s23;s23;s25;s25;s25;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.228653 0.000000 7.313536 6.103627 0.000000 5.237614 5.460627 2.713944 0.000000 6.166074 4.615418 8.357593 7.140372 0.000000 5.370184 3.152540 6.096671 5.167870 2.309471 0.000000 2.502278 2.890783 6.685068 4.872637 3.734734 2.954861 0.000000 3.005382 2.406428 5.218240 3.642309 4.336227 2.699609 1.495548 0.000000 5.094195 2.419254 3.723642 3.708867 5.629696 3.428354 3.930010 2.565253 0.000000 5.345540 3.702891 2.434188 2.446995 6.319512 4.053868 4.439521 2.946390 1.431584 0.000000 3.967613 1.271020 4.986832 4.207601 4.647282 2.750572 2.579768 1.495618 1.499650 2.553523 0.000000 3.763205 3.410260 7.507006 5.827897 2.409685 2.456966 1.432589 2.551478 4.653386 5.276921 3.331410 0.000000 1.404748 3.783606 7.517701 5.468397 4.844183 4.371334 1.423716 2.548439 4.953675 5.370708 3.620678 2.436430 0.000000 3.357751 3.617498 4.398713 2.374707 5.192182 3.444160 2.499430 1.369811 2.880546 2.545449 2.474656 3.535487 3.237111 0.000000 4.570700 4.197502 2.921884 1.273587 6.183998 4.120090 3.895187 2.522915 2.524761 1.493846 2.938908 4.852090 4.656901 1.486146 0.000000 3.694586 5.209362 9.503829 7.443284 4.139872 4.910014 2.888472 4.380023 6.761868 7.317810 5.332130 2.463764 2.467551 5.171348 6.645027 0.000000 4.215235 4.564451 8.874916 7.037315 2.727250 3.691882 2.482109 3.852013 6.042499 6.667883 4.667306 1.415827 2.815928 4.751392 6.146762 1.414109 0.000000 2.372841 4.855913 8.877581 6.733134 4.996152 5.156491 2.471515 3.845573 6.276063 6.738264 4.878893 2.806737 1.415828 4.525269 5.986465 1.411328 2.421302 0.000000 6.686550 4.862395 1.392334 2.989903 7.464692 5.158765 5.864473 4.373472 2.448943 1.429059 3.840155 6.645882 6.789664 3.880357 2.568115 8.739381 8.048508 8.163503 0.000000 6.243101 2.825494 4.226492 4.919188 6.253107 4.148581 5.055065 3.836741 1.412223 2.480351 2.488481 5.612453 6.086262 4.290519 3.833186 7.758093 6.963236 7.352263 2.834170 0.000000 7.597390 5.066500 2.439654 4.405544 7.934565 5.651819 6.665335 5.216315 2.815607 2.472989 4.314254 7.341772 7.651874 5.014473 3.861076 9.525716 8.753720 9.013521 1.420259 2.439584 0.000000 7.408561 4.232569 3.726233 5.196832 7.397870 5.224839 6.329000 5.004167 2.441991 2.860056 3.792961 6.901517 7.353174 5.179673 4.353233 9.094827 8.279859 8.660670 2.455816 1.409976 1.407367 0.000000 4.918253 6.624290 10.991603 8.858457 5.053624 6.236141 4.405425 5.895390 8.269408 8.829997 6.829742 3.857292 3.859322 6.638580 8.119267 1.517379 2.552253 2.549805 10.249989 9.232288 11.036188 10.581389 0.000000 5.019730 3.463080 7.148324 5.866733 1.403699 1.258240 2.521264 2.939598 4.352624 5.017794 3.317087 1.486912 3.804069 3.839766 4.853385 3.813190 2.505052 4.293154 6.241010 5.132245 6.797706 6.322186 5.054489 0.000000 1.479226 3.659399 6.739948 5.091477 6.728412 5.566809 3.087667 3.032642 4.418080 4.774600 3.481019 4.445068 2.487718 3.455372 4.320660 4.840824 5.151820 3.615804 6.008316 5.404428 6.765860 6.509123 6.121242 5.472631 0.000000 3.250316 4.536715 5.017631 2.556517 5.466156 4.047961 2.738192 2.152655 3.973980 3.507601 3.486197 3.716877 3.166090 1.095899 2.184194 4.963381 4.717110 4.284109 4.737414 5.384509 5.969657 6.237619 6.334075 4.218755 3.728388 0.000000 5.308194 5.233412 9.555191 7.824214 2.313077 3.944205 3.458497 4.711409 6.716750 7.381765 5.402150 2.162549 3.908647 5.603873 6.934705 2.181810 1.093082 3.421290 8.713242 7.536532 9.351499 8.830358 2.773106 2.686332 6.216348 5.585170 0.000000 2.521058 5.674988 9.553203 7.324326 6.068067 6.227824 3.441544 4.696393 7.082160 7.488362 5.719494 3.901139 2.151398 5.253338 6.673203 2.187906 3.427709 1.095183 8.895596 8.163010 9.775578 9.453463 2.782591 5.387773 3.793064 4.918200 4.348963 0.000000 6.373338 2.461636 5.319498 5.846481 6.056429 4.203926 5.107027 4.128674 2.157939 3.455512 2.647528 5.526401 6.116050 4.870747 4.682459 7.596344 6.785565 7.278118 3.927175 1.093431 3.442214 2.192986 9.014119 5.048283 5.521483 5.956138 7.298048 8.094779 0.000000 8.625941 6.140546 2.673289 5.087912 8.912268 6.640729 7.747178 6.288484 3.913812 3.462819 5.412399 8.412096 8.723994 5.999741 4.745207 10.610459 9.826319 10.092437 2.180433 3.435371 1.098212 2.175773 12.120778 7.818158 7.766823 6.902940 10.403948 10.842627 4.355149 0.000000 8.328789 4.890995 4.605963 6.274044 8.049361 5.985842 7.228013 5.973289 3.437074 3.954742 4.666307 7.720830 8.254648 6.242800 5.447944 9.915730 9.066813 9.527523 3.444411 2.178628 2.168972 1.094717 11.377288 7.072762 7.366568 7.310596 9.560199 10.322660 2.539673 2.498975 0.000000 4.934688 7.015485 11.523872 9.363060 6.017149 7.050590 4.926354 6.402941 8.761033 9.344252 7.297099 4.615999 4.111862 7.152999 8.632428 2.180386 3.426875 2.713944 10.773161 9.707456 11.551358 11.072821 1.103647 5.913094 6.099440 6.846158 3.768844 2.532538 9.457378 12.642340 11.857271 0.000000 5.365535 7.365594 11.242137 8.973265 5.411610 6.634410 4.891431 6.330465 8.793334 9.208625 7.415569 4.340604 4.358133 6.888057 8.360820 2.173036 3.075895 3.087831 10.613038 9.844369 11.494376 11.150146 1.107174 5.468435 6.694706 6.426982 3.199541 3.236875 9.719394 12.560517 11.996323 1.780922 0.000000 5.769254 6.857914 11.524834 9.532807 4.821450 6.333992 4.927730 6.404091 8.634076 9.306159 7.187736 4.116759 4.610483 7.263464 8.718196 2.177992 2.719465 3.416745 10.708598 9.485486 11.399588 10.848992 1.103770 5.095760 6.860046 7.059960 2.534981 3.766066 9.172060 12.483735 11.579157 1.787841 1.780742 0.000000 2.132611 3.740943 5.736462 4.146505 6.958349 5.484065 3.360493 2.819731 3.848187 3.950212 3.238920 4.781333 3.085353 2.881882 3.460007 5.544102 5.689365 4.370604 5.103167 4.913707 5.948414 5.869968 6.901970 5.613144 1.103221 3.239295 6.738147 4.636703 5.234204 6.907271 6.786593 6.983597 7.385685 7.649090 0.000000 2.142361 2.790434 6.865460 5.511377 6.248803 5.120182 2.909839 2.885551 4.019436 4.697272 2.942429 4.115638 2.608384 3.687799 4.541473 4.734129 4.872557 3.705247 5.940399 4.822389 6.507383 6.032109 6.045996 5.033316 1.104731 4.187852 5.871423 4.049910 4.753205 7.541342 6.803131 6.064223 6.756457 6.635663 1.809416 0.000000 2.065311 4.565767 7.499831 5.896617 7.725278 6.652293 4.100848 4.133875 5.360363 5.685131 4.505651 5.411191 3.272591 4.475810 5.243129 5.454545 5.964247 4.141555 6.825720 6.247321 7.542704 7.290383 6.580458 6.511813 1.101827 4.655112 7.032349 4.037047 6.325992 8.496264 8.095598 6.379038 7.165517 7.360989 1.801992 1.807667 0.000000 8.257570 6.831304 0.992245 3.671887 9.134857 6.860599 7.618923 6.140824 4.419516 3.266952 5.782981 8.406036 8.473906 5.377453 3.906644 10.453801 9.788672 9.841048 1.970957 4.662638 2.472278 3.873661 11.946641 7.967170 7.613622 6.008707 10.439415 10.520581 5.743273 2.271586 4.575220 12.483683 12.210117 12.455308 6.604402 7.699894 8.336543 0.000000 6.953388 4.946309 8.282048 7.335593 0.994740 2.354483 4.467610 4.812200 5.704360 6.379564 4.937331 3.259074 5.683983 5.592459 6.392852 5.131536 3.718109 5.945450 7.389320 6.184286 7.753772 7.212847 6.034229 1.958773 7.406314 5.950790 3.275765 7.026759 5.998629 8.669145 7.794313 7.004094 6.362271 5.757081 7.539372 6.890742 8.435570 8.987882 0.000000 0.4225742 0.1420238 0.1276603 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= 269 269 270 270 270 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 83188 LenC2= 13601 LenP2D= 43069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.37D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 39 MxSgA2= 39. 1 Closed 1 0 1 -1181.79949060319 -1181.93920417297 -0.139713569776 -1182.06937653756 -0.130172364595 -1181.29470720577 0.774669331792 -1182.18412206510 -0.889414859323 -1182.24500631510 -0.060884250005 -1182.24932768496 -0.004321369859 -1182.24972995674 -0.000402271779 -1182.24977653090 -0.000046574162 -1182.24979473998 -0.000018209082 -1182.24981004260 -0.000015302617 -1182.24980991987 0.000000122725 -1182.24981039998 -0.000000480106 -1182.24981050243 -0.000000102447 -1182.24981053037 -0.000000027942 -1182.24981053249 -0.000000002120 -1182.24981053267 -0.000000000185 -1182.24981053270 -0.000000000029 -1182.24981053268 0.000000000023 -1182.24981053 19 1.178646781176e+03 -7.069709548858e+03 2.556389053099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114867. IVT= 253816 IEndB= 253816 NGot= 939524096 MDV= 187267910 LenX= 187267910 LenY= 187190185 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.34386978e-02 4.14336381e-01 9.00662158e-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 8 8 8 8 8 8 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 0.008545076 0.005035697 -0.028270998 -0.030601830 0.021002733 0.051592379 -0.009904435 -0.008508401 -0.024458129 0.018589510 -0.022924770 -0.061127482 -0.024721772 -0.016473264 -0.008691551 0.034142794 -0.006490771 0.013444478 0.015096442 0.000562095 0.008596505 -0.003964385 0.005867373 0.010053275 0.003461204 0.002813925 0.008668410 -0.004775443 -0.006141911 -0.017950305 0.013254605 -0.015910271 -0.037179745 -0.013458013 -0.003387556 -0.002844922 -0.013726406 -0.009048979 0.005159604 0.013162480 -0.004024917 -0.015669812 -0.022535712 0.014751170 0.039322191 -0.009796106 0.002499024 0.002256036 -0.009371719 -0.001271469 0.000509348 -0.003432472 0.002634316 -0.002151539 0.012766214 0.002159705 0.007180835 -0.003449006 0.004833403 0.012509768 0.006589590 0.005233375 0.014959618 0.004910688 0.001630120 0.004697939 -0.007382244 0.002430575 0.003713704 0.000971895 0.011406127 -0.001010529 0.008272469 0.017485023 0.012151062 -0.002098676 -0.001912693 -0.005701381 0.000671815 -0.005124249 0.000548316 -0.000934205 0.005191246 -0.001732931 -0.006954372 0.000520114 0.001858285 0.007629535 -0.001064728 -0.002407329 0.003536338 0.001445487 0.004407181 -0.002968273 0.005091104 -0.001540310 -0.006283597 -0.002326369 -0.005010607 -0.003903954 -0.004604444 0.002495123 0.007957516 0.000758382 0.003355816 -0.001908337 -0.002569739 0.005822066 -0.001453962 0.007096599 -0.002227922 0.017813890 -0.000393028 0.000217303 0.006252859 -0.008270037 0.004456251 0.061127482 0.013502288 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1182.28163941969 -1182.28165848867 -0.000019068975 -1182.28165841299 0.000000075674 -1182.28165856936 -0.000000156369 -1182.28165860018 -0.000000030819 -1182.28165860524 -0.000000005057 -1182.28165860574 -0.000000000503 -1182.28165860579 -0.000000000047 -1182.28165860578 0.000000000014 -1182.28165861 9 1.176771109694e+03 -7.019901807939e+03 2.532604052904e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=763114867. IVT= 253816 IEndB= 253816 NGot= 939524096 MDV= 187267910 LenX= 187267910 LenY= 187190185 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= 38781 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.815240 -18.810187 -18.789449 -18.772968 -18.762179 -18.752837 -10.044768 -9.999659 -9.995994 -9.992214 -9.977422 -9.946325 -9.946073 -9.940751 -9.939355 -9.937813 -9.937550 -9.934146 -9.933591 -9.931491 -9.925806 -9.920547 -9.916652 -9.915637 -9.900995 -1.022366 -0.993781 -0.964792 -0.956449 -0.943755 -0.939727 -0.806146 -0.801256 -0.764238 -0.727219 -0.709673 -0.699616 -0.698209 -0.648399 -0.636350 -0.622033 -0.609950 -0.590440 -0.580643 -0.550978 -0.546821 -0.522976 -0.500697 -0.486312 -0.472679 -0.453499 -0.448678 -0.445619 -0.439035 -0.432758 -0.423070 -0.419768 -0.410129 -0.403270 -0.397074 -0.394833 -0.387598 -0.383528 -0.380829 -0.370217 -0.361798 -0.361110 -0.358764 -0.348521 -0.345394 -0.342366 -0.336362 -0.334836 -0.329006 -0.321018 -0.317205 -0.306879 -0.293571 -0.280936 -0.263769 -0.257923 -0.250410 -0.236705 -0.230577 -0.219565 -0.215034 -0.207296 -0.197528 -0.139743 -0.097090 -0.071444 -0.060477 -0.043497 -0.005503 0.000980 0.019645 0.027512 0.033868 0.042803 0.077299 0.086072 0.093119 0.097971 0.103236 0.117507 0.118489 0.130198 0.134579 0.138438 0.141237 0.151895 0.153671 0.155775 0.159576 0.164563 0.170792 0.171545 0.179267 0.184104 0.188370 0.199362 0.204693 0.209054 0.216197 0.221819 0.225762 0.233308 0.241849 0.246646 0.250515 0.255972 0.260464 0.265736 0.269842 0.276454 0.282782 0.290363 0.295574 0.304739 0.307856 0.314353 0.316048 0.321846 0.322881 0.328921 0.332559 0.340233 0.350833 0.356382 0.359302 0.362227 0.365629 0.371771 0.373769 0.383482 0.386526 0.390383 0.397955 0.399951 0.405007 0.409792 0.414781 0.421179 0.428644 0.431176 0.454193 0.460016 0.463594 0.475929 0.478767 0.483840 0.488451 0.499215 0.504818 0.512486 0.519749 0.527251 0.529432 0.546165 0.557775 0.559850 0.580851 0.587878 0.596212 0.602461 0.612655 0.623789 0.630552 0.655011 0.657408 0.675006 0.686811 0.697460 0.709244 0.711656 0.712775 0.728539 0.746036 0.758239 0.774801 0.779776 0.787615 0.803158 0.814096 0.824575 0.829676 0.846554 0.850549 0.856764 0.869992 0.878097 0.886114 0.919468 0.925665 0.926925 0.934183 0.947574 0.973578 0.977144 0.985600 0.996540 1.000873 1.010933 1.039545 1.046452 1.051900 1.069004 1.080917 1.096284 1.117228 1.133525 1.135891 1.146410 1.150269 1.171432 1.182268 1.185563 1.209962 1.238135 1.239447 1.251577 1.272176 1.294528 1.306862 1.379810 1.430878 1.433303 1.628485 1.701988 1.722804 1.746744 1.786067 1.797504 22.236971 22.401069 22.489276 22.498863 22.519770 22.547544 22.560580 22.586088 22.602161 22.611869 22.628087 22.644301 22.683934 22.689270 22.693067 22.719321 22.746696 22.772349 22.792686 41.464048 41.503962 41.552674 41.555354 41.564548 41.587322 29.116058 29.116233 29.116881 29.116595 29.116414 29.116846 15.955792 15.953790 15.955694 15.955030 15.955544 15.952142 15.958338 15.953163 15.952832 15.952073 15.952515 15.953973 15.955540 15.955764 15.952105 15.953643 15.952982 15.952974 15.955857 2.501369 2.568319 2.516764 2.601808 2.622602 2.852199 1.608290 1.556883 1.589009 1.595797 1.696307 1.732183 1.704105 1.642274 1.546429 1.760978 1.712173 1.677077 1.509583 1.706130 1.704135 1.668004 1.608940 1.412967 1.583007 1.589753 1.411001 1.703243 1.397742 1.683442 1.401153 2.060366 1.272479 1.476611 1.468796 1.350651 1.234384 1.631397 1.006243 1.647787 1.962982 1.707739 1.638755 1.551917 1.600416 1.774521 1.442002 1.762720 1.405383 1.734430 2.119365 1.549958 1.834193 2.292491 1.801458 1.953364 1.447745 1.754184 1.839736 1.811659 2.282483 1.850732 2.426168 1.955668 1.829247 1.765558 1.500859 1.629036 1.927698 2.034940 1.527263 1.783163 1.725261 1.902293 1.561642 1.351976 1.641612 1.340873 1.318805 1.382252 1.828922 1.673003 2.108851 1.414674 1.775721 1.293841 1.330438 1.634857 1.108318 1.296734 1.397646 1.449300 1.443229 2.183518 1.977699 1.844794 1.253008 1.292070 1.788655 1.517218 1.603078 1.276029 1.413161 1.344338 1.358033 1.652044 1.627170 1.769070 2.008378 1.641662 1.548080 1.446372 1.769541 1.439732 1.925305 1.791807 1.819747 1.818867 1.878790 1.715719 1.656146 1.890408 2.089517 1.842794 1.595808 2.090878 2.209245 1.668989 1.760462 2.262821 1.850640 1.800055 2.010528 2.093578 2.250486 1.879284 2.061458 2.066490 2.270236 2.171579 1.910465 2.096802 2.087781 2.477996 2.331982 1.744797 1.949606 1.822860 2.726851 1.972442 1.911971 2.166712 2.261802 2.016276 2.366017 2.266290 2.050295 2.420620 2.273517 3.066843 2.715005 3.139927 2.604661 3.028254 1.987993 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-0.00325 -0.00036 -0.00048 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 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13230 0.85943 0.93969 0.90740 1.16154 1.08206 1.19065 0.31714 0.28126 0.41480 1.13254 0.85910 0.97595 0.87431 1.29330 0.96190 1.10614 0.38193 0.34403 0.25404 1.13235 0.85935 0.95617 0.89751 1.03272 1.28894 1.12270 0.22406 0.50246 0.35873 1.13258 0.85907 0.98212 0.86904 1.33354 0.92920 1.08369 0.41061 0.34394 0.23633 1.13236 0.85938 0.95233 0.89506 1.18791 1.03598 1.22245 0.41800 0.26990 0.46577 1.13254 0.85912 0.97399 0.87237 1.04890 1.24751 1.07659 0.20456 0.43989 0.39606 1.17428 0.81373 0.74349 0.46704 0.89660 0.88593 0.83163 -0.14774 -0.01071 0.17395 1.17441 0.81363 0.75460 0.49676 0.90361 0.74564 0.92944 -0.12773 0.24331 -0.15739 1.17436 0.81370 0.75262 0.48715 0.90419 0.77459 0.92400 -0.16339 0.21401 -0.25328 1.17429 0.81375 0.74465 0.51850 0.89569 0.81392 0.91228 -0.06467 0.23261 -0.14502 1.17458 0.81353 0.78462 0.43888 0.91947 0.68977 0.86764 0.12560 0.17102 0.14239 1.17432 0.81380 0.75020 0.47509 0.92380 0.86893 0.82048 -0.13465 -0.00808 0.18657 1.17445 0.81380 0.76939 0.35844 0.92469 0.80144 0.80244 -0.05773 0.04372 0.17430 1.17443 0.81378 0.75579 0.60891 0.90919 0.73329 0.95504 0.15557 0.20068 0.17633 1.17455 0.81373 0.78516 0.37315 0.91903 0.70554 0.86968 0.11612 0.18442 0.03800 1.17442 0.81400 0.75819 0.39299 0.90859 0.88789 0.77856 -0.13879 -0.21479 0.11733 1.17435 0.81389 0.74765 0.61300 0.91183 0.91625 0.79188 0.18670 0.17072 0.21217 1.17437 0.81393 0.75086 0.58452 0.90983 0.91742 0.79362 0.19559 0.17140 0.23518 1.17446 0.81381 0.77451 0.34515 0.92212 0.78958 0.81272 -0.05307 0.18629 0.03558 1.17436 0.81400 0.75211 0.56871 0.91944 0.74951 0.95079 0.08872 0.21467 0.18850 1.17434 0.81409 0.74714 0.55197 0.92493 0.79640 0.90864 0.16333 0.26803 0.06988 1.17442 0.81410 0.75775 0.52748 0.92821 0.74155 0.93263 0.02959 0.22887 0.07013 1.17418 0.81432 0.72327 0.73342 0.86688 0.93771 0.93070 0.14702 0.24802 0.23460 1.17463 0.81370 0.80315 0.27209 0.85188 0.84164 0.74580 0.10429 0.13292 0.16368 1.17437 0.81429 0.74769 0.70399 0.81762 0.90362 0.90719 0.11890 0.17526 0.16476 0.50845 0.21016 0.51130 0.20433 0.51076 0.22520 0.50954 0.19845 0.51241 0.26248 0.51475 0.24583 0.50987 0.26114 0.50615 0.25323 0.50954 0.25966 0.51373 0.24865 0.51061 0.23785 0.51327 0.24978 0.48389 0.15709 0.47144 0.14094 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O O 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 -0.286267 -0.183228 -0.374985 -0.180111 -0.439132 -0.251525 0.171776 0.223723 0.372052 0.104009 -0.127510 0.129539 0.195043 -0.483013 0.020639 0.521622 -0.538440 -0.546707 0.198859 -0.420803 -0.418738 -0.204726 -0.810110 0.096216 -0.527685 0.281396 0.284366 0.264046 0.292010 0.225115 0.239414 0.228992 0.240618 0.230798 0.237628 0.251543 0.236949 0.359016 0.387612 0.00000 3.18639376e-01 -1.80439989e-01 1.07981990e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8099 -0.4586 2.7446 2.8981 -96.7753 -132.9416 -156.9490 0.6261 11.4956 -2.8740 32.1134 -4.0530 -28.0604 0.6261 11.4956 -2.8740 167.1778 -62.4959 35.7548 -10.4307 -32.0214 17.2747 0.3885 -38.6144 14.4632 6.6800 -6124.5703 -1382.6577 -1569.6782 -146.6135 22.9001 86.8156 143.4315 167.6152 214.8744 -1709.6993 -1649.0834 -513.8894 83.3654 -63.0926 33.9241 0 -1182.2816586 8.537E-9 1.991E-5 23.8754999,-3.0132698,-20.8622302,0.4654685,8.5467334,-2.1367842 C01 [X(C19H14O6)] 0.3186394 -0.18044 1.0798199 @ 0.000074363 -0.000025916 0.000076003 -0.000006579 -0.000001117 0.000018129 0.000008414 -0.000005703 -0.000009062 0.000009482 -0.000009916 -0.000031018 0.000018441 0.000007439 0.000016965 -0.000018443 0.000001627 -0.000008477 -0.000026935 0.000008364 0.000002165 0.000021541 0.000012486 0.000035040 -0.000017336 0.000001271 0.000005064 -0.000008311 -0.000007162 -0.000037215 0.000012011 -0.000006526 -0.000039572 0.000004820 -0.000015086 0.000014377 0.000021285 0.000024780 -0.000037900 -0.000023863 0.000009185 -0.000015038 0.000000977 0.000014386 0.000063525 0.000005889 0.000018899 -0.000003424 0.000006655 0.000003713 0.000008317 -0.000026585 -0.000009851 -0.000002099 -0.000001695 0.000005165 0.000020435 0.000024695 0.000000958 -0.000000415 0.000002801 -0.000002192 -0.000027562 -0.000015811 -0.000000733 0.000009270 0.000003235 -0.000013962 0.000006158 0.000010994 -0.000010598 -0.000020454 -0.000069510 -0.000041094 -0.000068746 0.000005157 0.000002828 0.000001212 -0.000001211 0.000004270 -0.000001922 0.000001577 0.000001173 0.000007706 -0.000000642 -0.000004089 -0.000002327 -0.000002826 0.000001812 -0.000001247 0.000001770 -0.000000642 -0.000004984 -0.000003345 -0.000000103 0.000014051 -0.000000632 0.000013729 -0.000002650 0.000001922 -0.000002653 -0.000005711 -0.000003584 -0.000001622 0.000002522 0.000003136 0.000010449 0.000010294 0.000004757 0.000007346 0.000020141 -0.000008452 0.000003721 -0.000005055 -0.000008161 0.000005365 -0.000006495 324.1996999999998 AuxInfo=1/0/N:23,25,22,20,21,17,18,14,16,9,8,12,19,15,13,7,10,11,24,3,4,2,5,6,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,24.1/rA:39OO1OO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s2s8s9;s7;s1s7;s8;s4s10s14;;s12s16;s13s16;s3s10;s9;s19;s20s21;s16;s5s6s12;s1;s14;s17;s18;s20;s21;s22;s23;s23;s23;s25;s25;s25;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000156388 EM64L-G09RevD.01 31-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C19H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 324.1996999999998 0 1 AuxInfo=1/0/N:23,25,22,20,21,17,18,14,16,9,8,12,19,15,13,7,10,11,24,3,4,2,5,6,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,24.1/rA:39OO1OO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s2s8s9;s7;s1s7;s8;s4s10s14;;s12s16;s13s16;s3s10;s9;s19;s20s21;s16;s5s6s12;s1;s14;s17;s18;s20;s21;s22;s23;s23;s23;s25;s25;s25;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13821.inp" -scrdir="/scratch/" chk=000156388-Freq.chk nprocshared=12 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 000156388 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 16 16 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 15.9949146 15.9949146 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000150 0.000043 0.063838 0.019624 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.490695e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2128.2450288939 278 656 278 88 88 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 324.1996999999998 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2.989904 7.464692 5.158765 5.864473 4.373472 2.448943 1.429060 3.840155 6.645882 6.789665 3.880357 2.568115 8.739382 8.048508 8.163503 0.000000 6.243100 2.825494 4.226492 4.919188 6.253107 4.148581 5.055064 3.836741 1.412223 2.480350 2.488480 5.612453 6.086263 4.290519 3.833186 7.758093 6.963235 7.352262 2.834170 0.000000 7.597390 5.066499 2.439654 4.405544 7.934564 5.651819 6.665334 5.216314 2.815607 2.472989 4.314253 7.341771 7.651875 5.014473 3.861076 9.525716 8.753720 9.013521 1.420259 2.439584 0.000000 7.408561 4.232569 3.726233 5.196831 7.397870 5.224840 6.329000 5.004167 2.441991 2.860056 3.792961 6.901518 7.353175 5.179673 4.353234 9.094827 8.279859 8.660670 2.455816 1.409977 1.407367 0.000000 4.918253 6.624290 10.991603 8.858456 5.053625 6.236141 4.405426 5.895391 8.269408 8.829997 6.829743 3.857292 3.859322 6.638580 8.119267 1.517379 2.552254 2.549805 10.249990 9.232288 11.036188 10.581390 0.000000 5.019730 3.463079 7.148324 5.866732 1.403699 1.258239 2.521263 2.939598 4.352624 5.017794 3.317087 1.486912 3.804069 3.839766 4.853384 3.813191 2.505052 4.293154 6.241010 5.132244 6.797706 6.322186 5.054490 0.000000 1.479225 3.659400 6.739948 5.091477 6.728412 5.566809 3.087667 3.032642 4.418080 4.774599 3.481020 4.445068 2.487718 3.455371 4.320660 4.840824 5.151819 3.615804 6.008316 5.404428 6.765860 6.509123 6.121242 5.472631 0.000000 3.250316 4.536715 5.017631 2.556517 5.466156 4.047962 2.738192 2.152655 3.973981 3.507601 3.486197 3.716877 3.166090 1.095899 2.184194 4.963381 4.717110 4.284108 4.737414 5.384509 5.969657 6.237619 6.334075 4.218755 3.728388 0.000000 5.308194 5.233412 9.555190 7.824214 2.313077 3.944205 3.458497 4.711410 6.716750 7.381764 5.402150 2.162549 3.908648 5.603873 6.934705 2.181810 1.093082 3.421290 8.713242 7.536532 9.351499 8.830358 2.773106 2.686332 6.216347 5.585170 0.000000 2.521058 5.674988 9.553203 7.324326 6.068068 6.227825 3.441545 4.696393 7.082160 7.488362 5.719495 3.901139 2.151397 5.253338 6.673204 2.187907 3.427709 1.095184 8.895597 8.163010 9.775578 9.453464 2.782591 5.387774 3.793063 4.918200 4.348964 0.000000 6.373338 2.461635 5.319498 5.846481 6.056428 4.203925 5.107026 4.128673 2.157939 3.455512 2.647528 5.526401 6.116050 4.870747 4.682459 7.596344 6.785564 7.278118 3.927176 1.093431 3.442214 2.192987 9.014119 5.048283 5.521483 5.956139 7.298047 8.094779 0.000000 8.625940 6.140545 2.673289 5.087912 8.912267 6.640729 7.747177 6.288483 3.913812 3.462819 5.412399 8.412096 8.723994 5.999740 4.745206 10.610459 9.826319 10.092437 2.180432 3.435372 1.098212 2.175772 12.120777 7.818157 7.766823 6.902940 10.403948 10.842627 4.355149 0.000000 8.328789 4.890995 4.605963 6.274044 8.049360 5.985842 7.228012 5.973288 3.437074 3.954742 4.666306 7.720830 8.254649 6.242800 5.447944 9.915730 9.066813 9.527522 3.444411 2.178628 2.168971 1.094717 11.377288 7.072762 7.366569 7.310596 9.560199 10.322660 2.539674 2.498975 0.000000 4.934688 7.015485 11.523871 9.363059 6.017149 7.050590 4.926354 6.402941 8.761032 9.344251 7.297099 4.615998 4.111862 7.152999 8.632428 2.180385 3.426875 2.713944 10.773161 9.707455 11.551358 11.072821 1.103646 5.913094 6.099439 6.846158 3.768844 2.532538 9.457378 12.642339 11.857271 0.000000 5.365535 7.365594 11.242136 8.973264 5.411610 6.634411 4.891431 6.330466 8.793333 9.208624 7.415570 4.340604 4.358133 6.888057 8.360820 2.173035 3.075895 3.087831 10.613038 9.844368 11.494375 11.150146 1.107174 5.468435 6.694705 6.426981 3.199541 3.236876 9.719393 12.560517 11.996322 1.780922 0.000000 5.769253 6.857914 11.524834 9.532806 4.821450 6.333992 4.927730 6.404091 8.634076 9.306158 7.187736 4.116759 4.610482 7.263464 8.718196 2.177992 2.719465 3.416744 10.708598 9.485486 11.399588 10.848992 1.103769 5.095760 6.860045 7.059959 2.534982 3.766065 9.172060 12.483734 11.579157 1.787840 1.780742 0.000000 2.132610 3.740942 5.736463 4.146505 6.958348 5.484065 3.360493 2.819731 3.848187 3.950212 3.238920 4.781333 3.085353 2.881882 3.460007 5.544102 5.689364 4.370604 5.103168 4.913706 5.948414 5.869968 6.901969 5.613143 1.103221 3.239295 6.738147 4.636702 5.234203 6.907271 6.786593 6.983596 7.385685 7.649089 0.000000 2.142362 2.790434 6.865460 5.511377 6.248804 5.120183 2.909839 2.885551 4.019436 4.697271 2.942430 4.115639 2.608385 3.687799 4.541474 4.734130 4.872557 3.705247 5.940400 4.822388 6.507383 6.032109 6.045997 5.033316 1.104732 4.187853 5.871424 4.049911 4.753204 7.541342 6.803131 6.064224 6.756458 6.635664 1.809415 0.000000 2.065311 4.565767 7.499831 5.896616 7.725279 6.652294 4.100848 4.133876 5.360363 5.685131 4.505651 5.411191 3.272591 4.475809 5.243130 5.454546 5.964247 4.141555 6.825720 6.247321 7.542704 7.290384 6.580459 6.511813 1.101827 4.655112 7.032349 4.037047 6.325992 8.496264 8.095598 6.379038 7.165517 7.360989 1.801992 1.807667 0.000000 8.257570 6.831304 0.992246 3.671888 9.134857 6.860600 7.618923 6.140823 4.419516 3.266953 5.782981 8.406037 8.473907 5.377453 3.906644 10.453802 9.788673 9.841048 1.970956 4.662638 2.472279 3.873661 11.946641 7.967170 7.613622 6.008708 10.439415 10.520581 5.743273 2.271586 4.575219 12.483683 12.210117 12.455308 6.604403 7.699894 8.336543 0.000000 6.953388 4.946309 8.282047 7.335592 0.994739 2.354482 4.467609 4.812200 5.704360 6.379563 4.937330 3.259073 5.683983 5.592459 6.392852 5.131536 3.718109 5.945449 7.389320 6.184286 7.753772 7.212847 6.034229 1.958772 7.406313 5.950789 3.275765 7.026759 5.998629 8.669144 7.794313 7.004094 6.362270 5.757082 7.539372 6.890742 8.435570 8.987882 0.000000 C19H14O6 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 0 324.1996999999998 AuxInfo=1/0/N:23,25,22,20,21,17,18,14,16,9,8,12,19,15,13,7,10,11,24,3,4,2,5,6,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,21.1,22.1,24.1/rA:39OO1OO1OO1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CC3CHHHHHHHHHHHHHH/rB:;;;;;;s7;;s9;s2s8s9;s7;s1s7;s8;s4s10s14;;s12s16;s13s16;s3s10;s9;s19;s20s21;s16;s5s6s12;s1;s14;s17;s18;s20;s21;s22;s23;s23;s23;s25;s25;s25;s3;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4225742 0.1420238 0.1276603 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= 15931 NPrTT= 83188 LenC2= 13601 LenP2D= 43069. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 278 RedAO= T EigKep= 2.37D-04 NBF= 278 NBsUse= 278 1.00D-06 EigRej= -1.00D+00 NBFU= 278 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= 39 MxSgA2= 39. 1 Closed 1 0 1 -1181.84460055454 -1181.90518779737 -0.060587242828 -1181.59064295252 0.314544844845 -1180.46722163273 1.123421319794 -1180.46724389120 -0.000022258469 -1180.18327028690 0.283973604292 -1180.29595631698 -0.112686030071 -1167.86342782571 12.432528491261 -1179.67146810124 -11.808040275527 -1182.09204219791 -2.420574096671 -1182.03830110494 0.053741092971 -1182.04380393852 -0.005502833574 -1182.26308882137 -0.219284882857 -1182.27320723335 -0.010118411979 -1182.28109748184 -0.007890248484 -1182.28151785902 -0.000420377186 -1182.28165290533 -0.000135046312 -1182.28166465413 -0.000011748796 -1182.28166821760 -0.000003563472 -1182.28166869010 -0.000000472494 -1182.28166874399 -0.000000053894 -1182.28166874863 -0.000000004644 -1182.28166874942 -0.000000000784 -1182.28166874949 -0.000000000066 -1182.28166874951 -0.000000000025 -1182.28166875 25 1.176771132420e+03 -7.019901970818e+03 2.532604140754e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=763116991. IVT= 255940 IEndB= 255940 NGot= 2818572288 MDV= 2066313978 LenX= 2066313978 LenY= 2066236253 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=762872783. 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= 38781 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.67D-14 1.00D-09 XBig12= 9.92D+02 1.40D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.67D-14 1.00D-09 XBig12= 3.02D+02 3.52D+00. 117 vectors produced by pass 2 Test12= 1.67D-14 1.00D-09 XBig12= 1.38D+00 1.14D-01. 117 vectors produced by pass 3 Test12= 1.67D-14 1.00D-09 XBig12= 1.17D-03 2.57D-03. 104 vectors produced by pass 4 Test12= 1.67D-14 1.00D-09 XBig12= 2.50D-07 4.04D-05. 23 vectors produced by pass 5 Test12= 1.67D-14 1.00D-09 XBig12= 2.73D-11 3.29D-07. 3 vectors produced by pass 6 Test12= 1.67D-14 1.00D-09 XBig12= 7.02D-15 8.76D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 598 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 245.37 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 357.599 -1.479 208.250 6.100 19.384 170.247 659.684 25.066 460.949 76.062 122.648 419.014 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4366.500S 2017-08-31T13:50:44.000+02:00 -18.81524 -18.81019 -18.78945 -18.77297 -18.76218 -18.75284 -10.04477 -9.99965 -9.99599 -9.99221 -9.97743 -9.94633 -9.94607 -9.94076 -9.93936 -9.93781 -9.93754 -9.93414 -9.93358 -9.93149 -9.92581 -9.92054 -9.91666 -9.91564 -9.90099 -1.02237 -0.99378 -0.96479 -0.95645 -0.94375 -0.93973 -0.80614 -0.80126 -0.76424 -0.72722 -0.70967 -0.69961 -0.69821 -0.64840 -0.63635 -0.62203 -0.60995 -0.59044 -0.58064 -0.55098 -0.54682 -0.52298 -0.50069 -0.48631 -0.47268 -0.45350 -0.44868 -0.44562 -0.43903 -0.43276 -0.42307 -0.41977 -0.41013 -0.40327 -0.39707 -0.39483 -0.38760 -0.38353 -0.38083 -0.37022 -0.36180 -0.36111 -0.35876 -0.34852 -0.34539 -0.34236 -0.33636 -0.33484 -0.32901 -0.32102 -0.31720 -0.30687 -0.29357 -0.28094 -0.26377 -0.25793 -0.25041 -0.23671 -0.23058 -0.21957 -0.21503 -0.20730 -0.19753 -0.13975 -0.09709 -0.07144 -0.06047 -0.04350 -0.00550 0.00098 0.01964 0.02751 0.03387 0.04281 0.07731 0.08608 0.09312 0.09797 0.10324 0.11752 0.11850 0.13020 0.13458 0.13844 0.14124 0.15191 0.15367 0.15578 0.15958 0.16458 0.17080 0.17155 0.17928 0.18411 0.18837 0.19937 0.20471 0.20907 0.21620 0.22181 0.22576 0.23331 0.24185 0.24666 0.25054 0.25599 0.26047 0.26577 0.26984 0.27645 0.28278 0.29036 0.29558 0.30475 0.30784 0.31436 0.31602 0.32183 0.32290 0.32891 0.33256 0.34025 0.35083 0.35637 0.35933 0.36222 0.36563 0.37178 0.37378 0.38348 0.38653 0.39040 0.39796 0.39996 0.40501 0.40981 0.41477 0.42120 0.42865 0.43119 0.45419 0.46000 0.46359 0.47593 0.47878 0.48382 0.48846 0.49924 0.50484 0.51251 0.51976 0.52726 0.52943 0.54616 0.55777 0.55985 0.58085 0.58789 0.59620 0.60245 0.61265 0.62379 0.63054 0.65500 0.65741 0.67501 0.68681 0.69746 0.70924 0.71167 0.71280 0.72854 0.74603 0.75824 0.77480 0.77979 0.78761 0.80317 0.81408 0.82458 0.82968 0.84656 0.85056 0.85674 0.87000 0.87811 0.88611 0.91947 0.92566 0.92693 0.93418 0.94758 0.97357 0.97714 0.98560 0.99654 1.00088 1.01093 1.03956 1.04643 1.05191 1.06901 1.08092 1.09628 1.11724 1.13353 1.13588 1.14640 1.15030 1.17142 1.18224 1.18556 1.21000 1.23815 1.23946 1.25159 1.27219 1.29452 1.30686 1.37978 1.43089 1.43329 1.62847 1.70199 1.72280 1.74676 1.78607 1.79750 22.23697 22.40107 22.48928 22.49886 22.51977 22.54754 22.56058 22.58609 22.60216 22.61187 22.62809 22.64430 22.68394 22.68927 22.69307 22.71932 22.74670 22.77235 22.79268 41.46405 41.50396 41.55268 41.55535 41.56455 41.58732 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O O 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 -0.286266 -0.183249 -0.374991 -0.180111 -0.439110 -0.251549 0.171581 0.223488 0.372252 0.104041 -0.127427 0.129455 0.195092 -0.482827 0.020661 0.521769 -0.538589 -0.546690 0.198812 -0.420886 -0.418828 -0.204718 -0.810114 0.096262 -0.527643 0.281373 0.284433 0.264080 0.292017 0.225165 0.239406 0.228987 0.240605 0.230793 0.237617 0.251544 0.236944 0.359019 0.387604 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 25 O O O O O O C C C C C C C C C C C C C C C C C C C -0.286266 -0.183249 -0.015971 -0.180111 -0.051507 -0.251549 0.171581 0.223488 0.372252 0.104041 -0.127427 0.129455 0.195092 -0.201454 0.020661 0.521769 -0.254157 -0.282610 0.198812 -0.128869 -0.193663 0.034688 -0.109730 0.096262 0.198462 0.00000 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