Gaussian 09 GINC-KIMIK2071 CBGUSER 000297391 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 256.16879999999986 0 1 AuxInfo=1/0/N:20,19,16,15,6,12,7,10,18,13,11,5,8,14,9,17,3,4,1,2/CRV:1.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:40OOOO1CCCC3C3CC3C3C3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s1s8;s2s5;s9;s8;s11;s3s12s13;s11;s13;s2s4;s17;s18;s18;s5;s6;s6;s7;s7;s10;s10;s12;s15;s15;s15;s16;s16;s16;s3;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18682.inp" -scrdir="/scratch/" chk=000297391.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000297391 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 16 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 15 15 15 16 16 16 17 18 18 19 19 19 20 20 7 9 10 17 14 35 17 6 7 10 21 8 22 23 24 25 9 12 11 26 27 13 15 14 28 14 16 29 30 31 32 33 34 18 19 20 36 37 38 39 40 1.4505 1.3924 1.4589 1.3799 1.3802 0.9968 1.21 1.5379 1.5349 1.5316 1.1236 1.4991 1.1113 1.1133 1.1033 1.1048 1.406 1.3982 1.4136 1.1049 1.1053 1.404 1.4919 1.3983 1.0884 1.413 1.4934 1.1027 1.0989 1.0981 1.1002 1.1003 1.1016 1.4961 1.489 1.3351 1.1034 1.1006 1.0977 1.0819 1.0854 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A72 7 10 14 6 6 6 7 7 10 5 5 5 8 8 22 1 1 1 5 5 24 6 6 9 1 1 8 2 2 2 5 5 26 9 9 13 8 8 14 11 11 14 3 3 12 11 11 11 29 29 30 13 13 13 32 32 33 2 2 4 17 17 19 18 18 18 36 36 37 18 18 39 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 9 17 35 7 10 21 10 21 21 8 22 23 22 23 23 5 24 25 24 25 25 9 12 12 8 11 11 5 26 27 26 27 27 13 15 15 14 28 28 14 16 16 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34 4 18 18 19 20 20 36 37 38 37 38 38 39 40 40 115.7784 117.9455 111.0064 108.7058 112.0742 108.4499 111.2462 108.0853 108.1629 111.1593 110.9103 109.6831 109.2112 111.0972 104.5957 110.5918 107.8137 101.2243 112.6241 113.3044 110.5768 120.8007 120.6869 118.5082 122.8294 114.3297 122.8042 108.7945 109.2928 101.0282 113.3559 113.3055 110.2936 118.4413 119.9713 121.5866 119.0131 121.4997 119.4868 118.315 121.4247 120.2603 114.6313 122.4527 122.916 111.7195 111.1799 111.5837 107.0271 107.2511 107.8449 111.1697 111.1417 112.4364 107.3407 107.2598 107.2359 121.3351 110.1735 128.4913 116.5398 118.5254 124.9339 111.1665 111.1326 112.5783 106.6949 107.5216 107.4665 123.271 123.2463 113.4821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 17 17 17 10 10 35 35 7 7 7 10 10 10 21 21 21 6 6 6 10 10 10 21 21 21 6 6 6 7 7 7 21 21 21 5 5 22 22 23 23 6 6 12 12 6 6 9 9 1 1 8 8 9 9 15 15 9 9 9 13 13 13 8 8 28 28 11 11 16 16 11 11 11 14 14 14 2 2 4 4 17 17 17 20 20 20 17 17 19 19 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 18 18 7 7 7 9 9 10 10 10 17 17 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 20 5 24 25 8 11 5 26 27 4 18 12 13 8 22 23 8 22 23 8 22 23 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 9 12 9 12 9 12 1 11 1 11 14 28 14 28 13 15 13 15 14 16 14 16 29 30 31 29 30 31 3 13 3 13 3 12 3 12 32 33 34 32 33 34 19 20 19 20 36 37 38 36 37 38 39 40 39 40 47.3624 -76.1666 167.7214 -17.2677 164.8822 -87.0292 37.2216 153.4917 -1.1639 178.7025 -179.7246 0.2317 47.1129 -74.5956 170.369 170.4907 48.7823 -66.2531 -70.1754 168.1161 53.0808 -62.6854 58.0202 -175.5309 173.4423 -65.8522 60.5967 54.835 175.5405 -58.0106 97.9747 -23.8359 -150.5178 -140.0883 98.1011 -28.5808 -21.5276 -143.3382 89.9799 -18.9042 161.8496 103.7896 -75.4566 -141.3463 39.4076 2.6206 -179.7101 -178.1171 -0.4479 179.6773 -0.539 0.4142 -179.8021 177.9436 -1.744 0.0929 -179.5947 0.2795 -179.7999 179.9618 -0.1176 -4.7203 114.777 -124.7784 175.6022 -64.9005 55.5441 179.9105 -0.0455 0.1224 -179.8337 179.7374 -0.3099 -0.1841 179.7686 -60.6793 58.8223 179.0463 119.2398 -121.2587 -1.0346 24.3976 -155.9343 -155.7482 23.9199 -49.8559 68.825 -170.563 130.4998 -110.8193 9.7928 179.8974 -0.402 -0.4648 179.2358 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 218 240 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 11030 LenP2D= 34852. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.52D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 218 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00059 0.00210 0.00227 0.00318 0.00447 0.00673 0.00796 0.00934 0.01310 0.01477 0.01503 0.01524 0.01638 0.01735 0.01943 0.01998 0.02066 0.02112 0.02220 0.02413 0.02923 0.02968 0.03322 0.03503 0.04330 0.04880 0.05352 0.05605 0.05668 0.05928 0.06157 0.06267 0.07060 0.07182 0.07267 0.07311 0.07362 0.07550 0.09137 0.09460 0.11299 0.11792 0.12164 0.13672 0.13944 0.14481 0.15324 0.15633 0.15959 0.15999 0.16001 0.16008 0.16015 0.16016 0.16060 0.16275 0.16377 0.16806 0.18155 0.19963 0.23235 0.23965 0.24292 0.24804 0.24916 0.25006 0.25029 0.25051 0.25151 0.25266 0.26279 0.27856 0.28265 0.29088 0.31235 0.31561 0.31852 0.31998 0.32225 0.32608 0.32875 0.33136 0.33184 0.33286 0.33326 0.33367 0.33407 0.33466 0.33592 0.33646 0.33732 0.33828 0.33893 0.33945 0.34038 0.34890 0.34926 0.35248 0.35392 0.35743 0.37066 0.37996 0.39839 0.42054 0.43292 0.44420 0.45594 0.46278 0.48138 0.48871 0.50788 0.52413 0.57793 0.91133 RFO step: Lambda=-1.05354589D-08. 1 2 0.00061556 0.00000058 0.00000055 0.00000004 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 A67 A68 A69 A70 A71 A72 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 2.78161 2.68942 2.81385 2.65625 2.67197 1.86862 2.37315 2.91966 2.91586 2.90156 2.09386 2.88159 2.09640 2.08851 2.09943 2.08489 2.68256 2.66536 2.68919 2.09047 2.08594 2.68781 2.87264 2.65566 2.06917 2.68995 2.87393 2.07820 2.09175 2.09040 2.09696 2.07855 2.09718 2.83724 2.86182 2.57389 2.08764 2.08742 2.08453 2.06981 2.07003 2.01373 2.04622 1.93108 1.88978 1.96979 1.90849 1.91735 1.87626 1.89991 1.94638 1.90395 1.92194 1.92321 1.91143 1.85474 1.94221 1.90443 1.82251 1.92457 1.95975 1.90728 2.11951 2.10203 2.06164 2.12525 2.02439 2.13327 1.92164 1.89692 1.82689 1.94696 1.94244 1.92483 2.07422 2.08565 2.12332 2.10291 2.10638 2.07387 2.07207 2.13522 2.07590 2.03101 2.12999 2.12217 1.92442 1.94666 1.94646 1.88223 1.88741 1.87413 1.95289 1.94993 1.95122 1.86357 1.88057 1.86045 2.14643 1.93149 2.20525 2.07761 2.04231 2.16325 1.93907 1.93793 1.93189 1.85678 1.89766 1.89833 2.11788 2.10434 2.06097 0.83762 -1.28999 2.95570 -0.28173 2.88492 -1.87787 0.25948 2.31602 -0.00667 3.14040 -3.13923 -0.00407 0.80921 -1.31909 2.93495 2.93559 0.80729 -1.22186 -1.23018 2.92470 0.89555 -1.10671 1.00916 3.14061 3.01821 -1.14911 0.98234 0.95336 3.06923 -1.08251 1.09258 -1.01497 3.11025 -3.07985 1.09579 -1.06218 -1.02968 -3.13723 0.98799 -0.29888 2.83877 1.81826 -1.32728 -2.43068 0.70696 0.00881 3.12377 -3.12893 -0.01396 -3.13150 0.00247 0.00628 3.14024 3.12550 -0.01749 0.00909 -3.13390 0.00342 -3.13859 -3.13674 0.00443 -0.06378 2.02694 -2.16089 3.07638 -1.11609 0.97926 3.14128 0.00608 0.00717 -3.12803 3.13738 -0.01098 -0.00381 3.13102 -2.05681 0.03172 2.11512 1.08436 -3.11030 -1.02690 -0.00875 3.13470 3.13855 -0.00118 -1.02605 1.03671 -3.13622 2.11354 -2.10688 0.00337 3.14074 -0.00106 0.00111 -3.14069 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00000 0.00007 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00005 0.00003 0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00006 0.00003 0.00003 -0.00002 0.00000 0.00001 0.00002 -0.00006 -0.00001 0.00000 0.00000 0.00002 -0.00002 0.00000 0.00000 0.00000 -0.00012 -0.00001 0.00007 0.00002 0.00000 0.00000 0.00002 -0.00007 0.00002 0.00004 0.00006 -0.00006 -0.00004 -0.00001 0.00000 -0.00010 0.00004 0.00000 0.00001 0.00001 0.00004 0.00003 -0.00004 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-0.00003 0.00003 -0.00001 -0.00002 -0.00009 0.00000 0.00008 -0.00008 0.00006 0.00002 0.00003 0.00000 -0.00003 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00000 -0.00002 0.00002 0.00009 0.00008 0.00010 -0.00008 0.00004 0.00013 0.00010 0.00010 -0.00009 -0.00007 -0.00102 -0.00125 -0.00007 -0.00009 -0.00008 -0.00001 -0.00003 -0.00002 -0.00005 -0.00007 -0.00006 -0.00001 -0.00004 -0.00002 -0.00008 -0.00011 -0.00008 -0.00004 -0.00006 -0.00004 0.00011 0.00015 0.00015 0.00016 0.00020 0.00020 0.00014 0.00017 0.00018 0.00007 0.00005 0.00008 0.00006 0.00008 0.00005 0.00000 -0.00013 0.00002 -0.00011 0.00018 0.00004 0.00015 0.00001 -0.00021 -0.00004 -0.00009 0.00009 0.00023 0.00018 0.00005 0.00000 -0.00002 0.00002 -0.00003 0.00016 0.00020 0.00015 -0.00024 -0.00001 -0.00010 0.00013 0.00006 -0.00018 0.00010 -0.00014 -0.00011 -0.00021 -0.00013 -0.00016 -0.00025 -0.00017 -0.00011 -0.00010 -0.00009 -0.00008 -0.00034 -0.00034 -0.00032 -0.00035 -0.00035 -0.00033 0.00011 -0.00012 0.00011 -0.00011 0.00004 0.00002 0.00009 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00004 -0.00001 -0.00001 -0.00004 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00004 -0.00001 -0.00006 0.00002 0.00000 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00000 -0.00013 -0.00005 0.00002 0.00002 0.00004 -0.00001 0.00005 -0.00008 -0.00002 0.00005 0.00006 -0.00006 -0.00003 -0.00001 -0.00001 -0.00009 0.00000 0.00000 0.00004 0.00001 0.00004 0.00006 -0.00006 0.00000 -0.00005 0.00005 -0.00001 0.00004 -0.00005 -0.00008 0.00003 0.00002 0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00001 -0.00003 -0.00002 0.00000 0.00000 -0.00016 -0.00006 0.00025 -0.00003 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00005 0.00004 0.00000 0.00001 -0.00005 0.00006 0.00000 0.00000 -0.00001 0.00062 0.00063 0.00058 -0.00058 -0.00047 0.00043 0.00046 0.00044 -0.00007 -0.00006 -0.00287 -0.00331 -0.00040 -0.00044 -0.00043 -0.00031 -0.00034 -0.00033 -0.00032 -0.00035 -0.00034 -0.00013 -0.00016 -0.00007 -0.00022 -0.00025 -0.00016 -0.00017 -0.00020 -0.00011 -0.00002 -0.00001 -0.00009 0.00006 0.00008 -0.00001 -0.00002 0.00000 -0.00008 0.00048 0.00054 0.00056 0.00062 0.00053 0.00059 0.00002 -0.00010 -0.00004 -0.00016 0.00012 0.00003 0.00017 0.00008 -0.00011 0.00008 0.00000 0.00020 0.00014 0.00032 -0.00006 0.00012 -0.00019 -0.00015 -0.00017 0.00001 0.00006 0.00003 -0.00048 -0.00003 -0.00039 0.00006 0.00034 -0.00013 0.00017 -0.00030 -0.00111 -0.00133 -0.00101 -0.00093 -0.00115 -0.00083 -0.00022 -0.00012 -0.00021 -0.00011 -0.00117 -0.00117 -0.00108 -0.00128 -0.00127 -0.00118 0.00006 -0.00005 0.00016 0.00005 2.78165 2.68944 2.81394 2.65625 2.67195 1.86863 2.37314 2.91966 2.91587 2.90157 2.09386 2.88160 2.09639 2.08852 2.09942 2.08488 2.68254 2.66537 2.68923 2.09045 2.08594 2.68777 2.87264 2.65564 2.06917 2.68996 2.87393 2.07820 2.09174 2.09042 2.09700 2.07854 2.09712 2.83726 2.86182 2.57389 2.08767 2.08739 2.08453 2.06981 2.07003 2.01360 2.04617 1.93109 1.88980 1.96983 1.90847 1.91740 1.87618 1.89989 1.94643 1.90401 1.92187 1.92319 1.91142 1.85473 1.94212 1.90443 1.82250 1.92461 1.95976 1.90732 2.11957 2.10197 2.06163 2.12520 2.02444 2.13326 1.92168 1.89687 1.82681 1.94699 1.94246 1.92487 2.07421 2.08565 2.12332 2.10292 2.10637 2.07387 2.07209 2.13520 2.07590 2.03102 2.12999 2.12215 1.92442 1.94667 1.94646 1.88226 1.88739 1.87410 1.95287 1.94993 1.95121 1.86341 1.88051 1.86070 2.14640 1.93151 2.20526 2.07761 2.04231 2.16326 1.93902 1.93797 1.93188 1.85679 1.89761 1.89838 2.11789 2.10434 2.06096 0.83824 -1.28936 2.95629 -0.28231 2.88445 -1.87744 0.25993 2.31646 -0.00674 3.14034 3.14109 -0.00738 0.80881 -1.31953 2.93452 2.93528 0.80695 -1.22219 -1.23050 2.92435 0.89521 -1.10684 1.00900 3.14054 3.01799 -1.14936 0.98218 0.95319 3.06903 -1.08262 1.09256 -1.01498 3.11016 -3.07978 1.09586 -1.06218 -1.02970 -3.13723 0.98791 -0.29840 2.83930 1.81882 -1.32666 -2.43015 0.70755 0.00882 3.12367 -3.12897 -0.01412 -3.13138 0.00249 0.00645 3.14032 3.12538 -0.01741 0.00909 -3.13371 0.00357 -3.13827 -3.13680 0.00455 -0.06397 2.02680 -2.16106 3.07639 -1.11603 0.97929 3.14080 0.00605 0.00678 -3.12797 3.13772 -0.01111 -0.00364 3.13072 -2.05792 0.03039 2.11411 1.08342 -3.11145 -1.02773 -0.00897 3.13458 3.13834 -0.00130 -1.02723 1.03554 -3.13730 2.11227 -2.10815 0.00219 3.14080 -0.00111 0.00127 -3.14064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000003 0.005124 0.000616 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.418581e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 3 3 4 5 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 12 13 13 15 15 15 16 16 16 17 18 18 19 19 19 20 20 7 9 10 17 14 35 17 6 7 10 21 8 22 23 24 25 9 12 11 26 27 13 15 14 28 14 16 29 30 31 32 33 34 18 19 20 36 37 38 39 40 1.472 1.4232 1.489 1.4056 1.4139 0.9888 1.2558 1.545 1.543 1.5354 1.108 1.5249 1.1094 1.1052 1.111 1.1033 1.4196 1.4104 1.4231 1.1062 1.1038 1.4223 1.5201 1.4053 1.095 1.4235 1.5208 1.0997 1.1069 1.1062 1.1097 1.0999 1.1098 1.5014 1.5144 1.362 1.1047 1.1046 1.1031 1.0953 1.0954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A72 7 10 14 6 6 6 7 7 10 5 5 5 8 8 22 1 1 1 5 5 24 6 6 9 1 1 8 2 2 2 5 5 26 9 9 13 8 8 14 11 11 14 3 3 12 11 11 11 29 29 30 13 13 13 32 32 33 2 2 4 17 17 19 18 18 18 36 36 37 18 18 39 1 2 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 9 17 35 7 10 21 10 21 21 8 22 23 22 23 23 5 24 25 24 25 25 9 12 12 8 11 11 5 26 27 26 27 27 13 15 15 14 28 28 14 16 16 12 13 13 29 30 31 30 31 31 32 33 34 33 34 34 4 18 18 19 20 20 36 37 38 37 38 38 39 40 40 115.378 117.2396 110.6426 108.2763 112.8607 109.3481 109.8562 107.5017 108.8571 111.5194 109.0883 110.1188 110.1921 109.5167 106.2687 111.2804 109.1158 104.4219 110.2698 112.2854 109.2791 121.4391 120.4375 118.123 121.7677 115.9889 122.2272 110.1017 108.6853 104.6733 111.5525 111.2937 110.2849 118.8439 119.4989 121.6571 120.488 120.6868 118.8238 118.7208 122.339 118.9402 116.3683 122.0394 121.5912 110.2611 111.5354 111.524 107.8437 108.1405 107.3796 111.8924 111.7228 111.7965 106.7746 107.7489 106.5957 122.9814 110.6663 126.3515 119.0386 117.016 123.9453 111.1007 111.0352 110.6889 106.3858 108.7278 108.7661 121.3458 120.5696 118.0846 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 17 17 17 10 10 35 35 7 7 7 10 10 10 21 21 21 6 6 6 10 10 10 21 21 21 6 6 6 7 7 7 21 21 21 5 5 22 22 23 23 6 6 12 12 6 6 9 9 1 1 8 8 9 9 15 15 9 9 9 13 13 13 8 8 28 28 11 11 16 16 11 11 11 14 14 14 2 2 4 4 17 17 17 20 20 20 17 17 19 1 1 1 1 1 2 2 2 2 2 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 17 17 17 17 18 18 18 18 18 18 18 18 18 7 7 7 9 9 10 10 10 17 17 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 9 9 9 9 12 12 12 12 11 11 11 11 13 13 13 13 15 15 15 15 15 15 14 14 14 14 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 19 19 20 20 20 5 24 25 8 11 5 26 27 4 18 12 13 8 22 23 8 22 23 8 22 23 1 24 25 1 24 25 1 24 25 2 26 27 2 26 27 2 26 27 9 12 9 12 9 12 1 11 1 11 14 28 14 28 13 15 13 15 14 16 14 16 29 30 31 29 30 31 3 13 3 13 3 12 3 12 32 33 34 32 33 34 19 20 19 20 36 37 38 36 37 38 39 40 39 47.9921 -73.9109 169.3494 -16.1419 165.2937 -107.5939 14.8669 132.6984 -0.3822 179.9319 180.1352 -0.2331 46.3643 -75.5782 168.16 168.1969 46.2543 -70.0075 -70.4844 167.5731 51.3113 -63.4099 57.8208 179.9435 172.9304 -65.8389 56.2838 54.6235 175.8542 -62.0232 62.6005 -58.1534 178.2044 -176.4621 62.784 -60.8582 -58.9963 -179.7501 56.6077 -17.1245 162.6494 104.1784 -76.0478 -139.2678 40.5061 0.5045 178.979 -179.2744 -0.7999 -179.4217 0.1414 0.3596 179.9226 179.0779 -1.0022 0.5207 -179.5593 0.1961 -179.8281 -179.722 0.2538 -3.6543 116.1353 -123.8099 176.2633 -63.9471 56.1077 179.9818 0.3483 0.4107 -179.2228 179.7584 -0.629 -0.2183 179.3944 -117.8466 1.8173 121.1872 62.1291 -178.207 -58.837 -0.5014 179.6052 179.8257 -0.0677 -58.7885 59.3994 -179.6923 121.097 -120.7151 0.1932 179.9514 -0.0607 0.0637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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1.21358 0.35919 0.22582 0.39952 1.13227 0.85947 0.94587 0.89338 1.06123 1.15488 1.25299 0.25286 0.38794 0.47581 1.13243 0.85923 0.97123 0.83811 1.13004 1.21916 1.06771 0.35781 0.40570 0.22833 1.17428 0.81410 0.72370 0.55228 0.85808 0.87574 0.90696 0.00483 0.04230 0.08497 1.17421 0.81409 0.71936 0.67229 0.88273 0.92267 0.88927 0.10805 0.26531 0.13929 1.17439 0.81408 0.74531 0.63703 0.74782 0.90036 0.94824 0.07945 0.11690 0.23071 1.17427 0.81392 0.74793 0.35272 0.90063 0.88045 0.85058 -0.09973 -0.10027 0.02153 1.17431 0.81373 0.76012 0.36801 0.92093 0.80183 0.85582 0.06315 0.13766 0.16873 1.17439 0.81407 0.74549 0.66624 0.81015 0.85469 0.93088 0.07314 0.12745 0.18778 1.17430 0.81383 0.74898 0.40194 0.90124 0.87590 0.83972 -0.06110 -0.04446 0.11391 1.17426 0.81402 0.74215 0.57845 0.90541 0.89433 0.86037 0.22124 0.19530 0.23943 1.17425 0.81393 0.74341 0.38557 0.88606 0.88800 0.85999 -0.04617 0.00217 0.11312 1.17437 0.81385 0.76875 0.32732 0.92671 0.79208 0.84370 0.05520 0.07506 0.12844 1.17413 0.81429 0.72115 0.72341 0.92894 0.92056 0.90561 0.22830 0.22596 0.19671 1.17415 0.81427 0.72185 0.72814 0.89805 0.91818 0.93018 0.16059 0.20836 0.22820 1.17455 0.81387 0.80776 0.23452 0.82426 0.80329 0.85844 0.11011 0.13579 0.09164 1.17440 0.81402 0.76428 0.33716 0.82012 0.93530 0.83747 0.03748 -0.08104 -0.01765 1.17416 0.81430 0.72449 0.72508 0.91891 0.92637 0.90378 0.19767 0.21327 0.18888 1.17440 0.81414 0.75607 0.62803 0.83596 0.94281 0.85224 0.27263 0.12132 0.27120 0.50410 0.23741 0.50978 0.26995 0.50658 0.22903 0.51654 0.27506 0.51616 0.25996 0.51001 0.25328 0.51545 0.26470 0.51423 0.21960 0.50606 0.21629 0.51121 0.26414 0.51246 0.27036 0.50961 0.24660 0.50951 0.24707 0.52078 0.30172 0.48346 0.18856 0.50509 0.23973 0.50906 0.25391 0.51223 0.26477 0.51867 0.24648 0.51383 0.23366 -0.1678 1.4539 1.8386 2.3500 -94.8065 -114.3911 -124.1143 -3.0550 -4.4843 -6.0135 16.2975 -3.2872 -13.0103 -3.0550 -4.4843 -6.0135 35.9703 36.9585 36.2195 -34.5140 -34.7946 46.3315 -16.7371 19.6390 12.9497 8.3704 -7323.0845 -1461.7058 -779.7537 -179.0233 45.3740 -31.9695 -208.4731 279.4543 -215.7983 -1487.8083 -1545.2332 -395.1025 -120.7451 78.1694 -16.7558 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 0 256.16879999999986 AuxInfo=1/0/N:20,19,16,15,6,12,7,10,18,13,11,5,8,14,9,17,3,4,1,2/CRV:1.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:40OOOO1CCCC3C3CC3C3C3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s1s8;s2s5;s9;s8;s11;s3s12s13;s11;s13;s2s4;s17;s18;s18;s5;s6;s6;s7;s7;s10;s10;s12;s15;s15;s15;s16;s16;s16;s3;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.960541 0.000000 5.627915 7.755466 0.000000 5.949762 2.339807 7.815699 0.000000 2.489212 2.479176 6.201327 3.709344 0.000000 2.965600 3.026338 4.941657 3.499905 1.545017 0.000000 1.471964 3.837187 6.426284 4.773738 1.543008 2.502634 0.000000 2.483510 4.482444 3.703800 4.958662 2.537855 1.524869 2.826583 0.000000 1.423181 5.227698 4.205287 5.959524 2.868086 2.568746 2.446998 1.419550 0.000000 3.827778 1.489025 7.496049 2.783976 1.535437 2.566684 2.519500 3.903591 4.352027 0.000000 2.413601 6.619524 3.761016 7.310822 4.276106 3.888078 3.723642 2.488930 1.423058 5.770112 0.000000 3.748466 5.432016 2.395663 5.626638 3.841324 2.548276 4.229568 1.410446 2.427348 5.101545 2.843607 0.000000 3.720810 7.292211 2.482129 7.773375 5.161073 4.391419 4.885962 2.866615 2.449699 6.640246 1.422329 2.469211 0.000000 4.214847 6.759389 1.413946 7.012911 4.961199 3.842603 5.061998 2.444496 2.792883 6.334525 2.448488 1.405316 1.423460 0.000000 2.795652 7.586958 5.050908 8.438673 5.140136 5.108408 4.239805 3.866109 2.542891 6.579424 1.520135 4.363184 2.569699 3.859716 0.000000 4.992217 8.799220 2.912493 9.273635 6.647395 5.910985 6.269319 4.386394 3.866326 8.139734 2.578781 3.843787 1.520818 2.536578 3.033694 0.000000 5.880247 1.405628 7.891012 1.255815 3.436061 3.446336 4.751358 4.952004 5.935709 2.471635 7.306928 5.664981 7.801035 7.061582 8.418784 9.310808 0.000000 7.080192 2.391576 8.515761 2.463022 4.627312 4.537751 6.061960 5.951435 7.028694 3.780832 8.342257 6.463874 8.705515 7.844878 9.515360 10.179080 1.501404 0.000000 7.312820 2.732615 8.904926 3.786811 4.923229 5.061563 6.412724 6.363188 7.325780 4.214924 8.591889 6.905644 8.991360 8.212925 9.687798 10.425179 2.599036 1.514410 0.000000 8.144509 3.638422 8.999558 2.871579 5.742939 5.419396 7.129339 6.784759 7.973188 4.904817 9.248805 7.112254 9.480012 8.487975 10.502895 10.926870 2.442785 1.362044 2.540123 0.000000 2.670203 2.707370 6.319445 4.435986 1.108023 2.179250 2.153349 2.867502 3.056428 2.164493 4.336703 4.079369 5.221094 5.092962 5.120826 6.648159 3.877042 4.810575 4.762144 6.036371 0.000000 3.543484 3.231159 5.262876 2.941219 2.176880 1.109367 2.863718 2.173412 3.190887 2.705767 4.454593 2.971338 4.892927 4.266263 5.663852 6.385657 3.284460 4.517820 5.346129 5.205159 3.083486 0.000000 3.888248 2.787711 4.984380 3.344050 2.187054 1.105193 3.464605 2.161646 3.377097 2.904056 4.579958 2.728096 4.867879 4.090667 5.881043 6.350072 3.047230 3.838478 4.276086 4.696227 2.463337 1.771748 0.000000 2.114708 4.197330 6.523433 4.579271 2.191549 2.725734 1.110970 3.075124 2.826448 2.817677 4.024930 4.372346 5.096380 5.211064 4.571791 6.460624 4.848342 6.271403 6.858843 7.195460 3.084194 2.645667 3.785843 0.000000 2.047642 4.137768 7.433950 5.324726 2.211161 3.488891 1.103277 3.870531 3.324110 2.766937 4.459425 5.277344 5.735256 6.048024 4.669901 7.038092 5.208932 6.493540 6.715147 7.636657 2.532184 3.855684 4.348167 1.805784 0.000000 4.200341 2.120462 7.677112 2.302248 2.197553 2.828711 2.807082 4.169795 4.671496 1.106227 6.075776 5.305828 6.905928 6.554064 6.906173 8.403673 2.512487 3.988052 4.756826 4.888611 3.099261 2.512763 3.297919 2.652211 3.142058 0.000000 4.110496 2.065995 8.376549 3.631831 2.192486 3.527814 2.786355 4.718571 4.916001 1.103834 6.289598 5.997883 7.301123 7.151691 6.892095 8.761020 3.214014 4.370743 4.570721 5.560367 2.496903 3.751180 3.884346 3.215421 2.577970 1.813522 0.000000 4.657199 5.352080 2.579613 5.285214 4.236971 2.767016 4.898780 2.182800 3.431159 5.279978 3.938173 1.094956 3.448632 2.158140 5.457961 4.694615 5.342879 5.977005 6.501250 6.463955 4.509952 3.016697 2.588245 4.981748 5.960427 5.427181 6.268571 0.000000 2.267260 7.205651 5.905446 8.164883 4.742968 5.019518 3.634601 4.029808 2.610905 6.077805 2.162887 4.834575 3.468719 4.610630 1.099738 4.115727 8.131981 9.296650 9.454294 10.347526 4.740958 5.558191 5.879567 4.011105 3.859038 6.410171 6.247721 5.912158 0.000000 3.512315 8.123855 5.323263 9.172048 5.746174 5.762940 4.982228 4.505197 3.258805 7.217021 2.184349 4.887902 2.928405 4.254644 1.106909 3.063807 9.030302 10.025952 10.049803 11.058280 5.526342 6.449287 6.409564 5.472655 5.320657 7.668644 7.472097 5.959997 1.783448 0.000000 3.603780 8.425035 5.266102 9.067795 5.964584 5.826668 4.956786 4.542654 3.303193 7.356614 2.183662 4.890118 2.877043 4.218847 1.106194 2.962624 9.170989 10.322018 10.597777 11.244721 6.075104 6.229985 6.651233 5.080456 5.401107 7.555711 7.700397 5.964151 1.786230 1.783369 0.000000 5.666091 9.379951 2.928660 9.602415 7.265849 6.399073 6.854741 4.899860 4.508060 8.702900 3.305372 4.213948 2.191511 2.880078 3.772389 1.109661 9.766076 10.662651 11.035490 11.309517 7.399921 6.709466 6.861023 6.882103 7.679527 8.844003 9.388469 4.949578 4.820489 3.971165 3.432164 0.000000 4.990722 9.237543 4.000423 9.847444 6.953131 6.431812 6.374798 4.927868 4.110334 8.458369 2.695001 4.647911 2.181964 3.462318 2.546230 1.099924 9.866511 10.801379 10.997583 11.629522 6.911995 6.938850 6.972137 6.601144 7.010045 8.748127 8.967011 5.591721 3.635977 2.404770 2.307260 1.773610 0.000000 5.679040 9.173912 2.886341 9.753189 7.154212 6.383166 6.951072 4.890259 4.518234 8.659003 3.323346 4.190957 2.190406 2.856294 3.810080 1.109782 9.687698 10.421268 10.556645 11.160549 7.022142 6.955224 6.657465 7.252018 7.712570 9.013764 9.286576 4.914961 4.882770 3.573499 3.892447 1.792704 1.771649 0.000000 6.073752 8.630215 0.988833 8.752718 6.942039 5.772175 7.023753 4.428933 4.678442 8.298939 3.942654 3.235455 2.533365 1.990688 5.021278 2.400852 8.828026 9.473698 9.821359 9.981752 7.017268 6.117284 5.882884 7.130221 7.987128 8.493983 9.132587 3.551254 5.985853 5.181874 5.102837 2.274951 3.492062 2.229750 0.000000 6.679418 2.687346 8.101937 4.093545 4.436917 4.519391 5.956668 5.671394 6.607756 4.062368 7.802231 6.168550 8.161392 7.410816 8.900929 9.556010 2.890944 2.172205 1.104733 3.268821 4.104239 5.001930 3.661223 6.519796 6.312200 4.768718 4.473635 5.817185 8.728528 9.187660 9.843677 10.216338 10.123360 9.626637 8.986712 0.000000 7.335889 2.687327 9.586193 4.097129 4.956958 5.416431 6.346297 6.755149 7.557265 4.065354 8.862715 7.476146 9.416045 8.773086 9.830075 10.865162 2.894151 2.171293 1.104615 3.265954 4.743313 5.726881 4.793487 6.841242 6.467436 4.673671 4.153187 7.201900 9.480673 10.184017 10.765252 11.525106 11.346815 11.042549 10.477522 1.768930 0.000000 8.349637 3.826986 9.534162 4.616822 5.989925 6.023330 7.494453 7.269681 8.288279 5.312970 9.509886 7.679965 9.815675 8.960700 10.644519 11.213283 3.525531 2.165781 1.103086 2.666493 5.791294 6.291282 5.153187 7.936253 7.810125 5.814159 5.659328 7.176932 10.458865 10.965538 11.560333 11.813557 11.831477 11.271699 10.454347 1.794370 1.794704 0.000000 9.083566 4.535481 9.639918 3.966862 6.684837 6.345082 8.117750 7.653302 8.868081 5.886344 10.107027 7.883802 10.269548 9.226006 11.384444 11.683180 3.463892 2.146380 2.795941 1.095294 6.871320 6.203009 5.528223 8.239489 8.610090 5.945897 6.485495 7.170036 11.263643 11.884067 12.152553 12.077752 12.418310 11.838506 10.618943 3.570329 3.565749 2.462683 0.000000 8.211895 4.005272 8.941548 2.540776 5.894243 5.443784 7.161122 6.794054 8.006255 5.043751 9.273252 7.084086 9.476476 8.458361 10.546717 10.918844 2.630884 2.138391 3.532963 1.095414 6.369407 5.011969 4.848856 7.058102 7.729376 4.789650 5.783377 6.407992 10.402518 11.190155 11.203260 11.204999 11.640750 11.227030 9.928058 4.185025 4.182914 3.758354 1.878636 0.000000 0.6426732 0.1510014 0.1305713 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= 232 232 232 232 232 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 12880 NPrTT= 65460 LenC2= 10962 LenP2D= 34571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.75D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 233 234 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -920.984664896944 -921.125690656322 -0.141025759378 -921.240875179003 -0.115184522681 -920.422613586864 0.818261592139 -921.306080298105 -0.883466711241 -921.381310914803 -0.075230616698 -921.387185439422 -0.005874524619 -921.387607607185 -0.000422167763 -921.387663782719 -0.000056175534 -921.387670837060 -0.000007054341 -921.387695662621 -0.000024825561 -921.387700486217 -0.000004823596 -921.387698505438 0.000001980779 -921.387700893919 -0.000002388481 -921.387700972693 -0.000000078774 -921.387700974043 -0.000000001350 -921.387700974090 -0.000000000047 -921.387700974137 -0.000000000047 -921.387700974 18 9.179413294005e+02 -5.234293394709e+03 1.853466089160e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -6.60113879e-02 5.72016602e-01 7.23373873e-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 8 8 8 8 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 1 1 0.001427613 0.007650690 0.008797507 -0.012371775 0.006510768 0.017001627 0.017596851 -0.021809005 -0.010251220 0.019436726 -0.026603609 -0.062146871 -0.000855591 0.000686077 -0.000695162 -0.009672460 -0.007722818 -0.004903633 -0.000845217 0.003699045 0.010060680 -0.001038849 -0.000664509 -0.001425474 0.011478348 -0.003824997 0.002113006 -0.001256799 0.008754783 0.003415378 -0.007682393 -0.001170721 -0.003450480 0.001778761 0.003259960 0.002571891 -0.005475911 -0.003259299 -0.004274862 -0.005264442 0.002619991 -0.000145993 0.001126482 0.010559798 0.007492829 0.007430222 0.001304609 0.003452129 -0.020977592 0.009965765 0.045395371 0.005155149 0.016479392 -0.002543367 -0.005422900 0.006924083 0.014590309 -0.001263997 -0.025222601 -0.005937954 0.000657035 0.007660382 -0.006797667 -0.001807607 0.002498790 0.001798156 0.004816116 0.004660021 0.000331101 -0.004436642 0.002543815 -0.004848203 -0.007042236 0.001627202 -0.004849217 0.002618033 0.000340689 -0.000592330 0.005303682 0.001880532 -0.002819979 -0.001482315 -0.002531210 -0.001976654 -0.000182648 -0.002269002 -0.001333667 0.003644565 -0.002324490 0.004477689 0.006116362 0.000755906 -0.001536880 0.003874431 0.001857213 -0.001044758 0.002321526 -0.001202631 0.003262142 0.005294863 -0.001192201 0.001023862 -0.007622447 -0.000901089 -0.003205012 -0.000170968 0.000400043 -0.000944198 -0.001604579 0.003171216 -0.002140763 -0.002302270 -0.004355696 0.000760383 -0.007601312 -0.001444548 0.008216511 0.006304185 0.000687655 -0.006896226 0.062146871 0.010050036 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -921.407344257637 -921.407355058694 -0.000010801057 -921.407355061178 -0.000000002485 -921.407355071206 -0.000000010027 -921.407355075202 -0.000000003996 -921.407355075465 -0.000000000263 -921.407355075461 0.000000000004 -921.407355075464 -0.000000000003 -921.407355075 8 9.169241683807e+02 -5.191401405900e+03 1.832590581179e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 -18.809278 -18.780769 -18.780310 -18.760799 -10.030690 -9.960244 -9.955690 -9.950462 -9.946185 -9.935977 -9.918767 -9.912400 -9.909195 -9.908661 -9.908030 -9.902248 -9.902082 -9.898181 -9.890709 -9.881948 -1.007442 -0.957505 -0.956526 -0.931349 -0.774495 -0.756520 -0.740689 -0.710199 -0.683505 -0.659243 -0.643032 -0.630509 -0.610293 -0.594460 -0.574084 -0.543168 -0.520908 -0.511949 -0.495761 -0.473483 -0.454057 -0.451390 -0.442140 -0.425449 -0.414693 -0.402069 -0.394048 -0.389581 -0.388321 -0.383185 -0.376410 -0.371792 -0.359820 -0.359286 -0.356737 -0.347515 -0.345806 -0.345201 -0.340431 -0.336142 -0.330192 -0.320271 -0.319545 -0.303444 -0.298022 -0.288510 -0.287641 -0.267033 -0.255831 -0.241519 -0.236434 -0.232826 -0.203116 -0.166307 -0.089285 -0.029018 -0.006991 0.022410 0.027457 0.036046 0.066039 0.082191 0.096645 0.097633 0.104198 0.110016 0.113547 0.116491 0.117310 0.120894 0.129739 0.132988 0.137818 0.143884 0.145372 0.153957 0.157282 0.163975 0.168107 0.170764 0.175016 0.178785 0.186107 0.188160 0.193989 0.198836 0.206124 0.211905 0.216497 0.221437 0.228657 0.235661 0.243801 0.247844 0.252391 0.259206 0.262219 0.264828 0.279820 0.283544 0.290333 0.295176 0.297150 0.305696 0.312712 0.321788 0.325576 0.328758 0.335503 0.343020 0.344658 0.354421 0.359292 0.370013 0.376972 0.384687 0.387203 0.396765 0.403404 0.412114 0.415397 0.425217 0.429817 0.434803 0.437544 0.443881 0.452636 0.462240 0.467445 0.475416 0.483448 0.495820 0.497938 0.514059 0.538514 0.547679 0.556125 0.563151 0.582942 0.595280 0.602032 0.610731 0.616908 0.665045 0.677218 0.711663 0.719139 0.731034 0.733385 0.759532 0.769817 0.791318 0.804595 0.828663 0.853883 0.861784 0.872998 0.873910 0.890317 0.896445 0.913907 0.925992 0.934188 0.954544 0.956594 0.972576 0.979570 0.983000 0.988679 1.019483 1.028589 1.037682 1.054783 1.070688 1.097474 1.101771 1.112374 1.119257 1.123576 1.130666 1.136776 1.147893 1.154210 1.174553 1.189021 1.211938 1.215093 1.229542 1.260342 1.262274 1.289536 1.359577 1.367232 1.375946 1.398202 1.485702 1.700742 1.719122 1.772314 1.825281 22.309087 22.341119 22.494357 22.539539 22.565298 22.580696 22.599946 22.617880 22.623405 22.647953 22.654530 22.678237 22.688188 22.705006 22.748638 22.833808 41.525267 41.529065 41.556314 41.579472 29.115550 29.116381 29.117039 29.116943 15.956892 15.957953 15.958463 15.955709 15.954476 15.956191 15.957106 15.955400 15.954894 15.954783 15.954417 15.955938 15.955900 15.956034 15.953208 15.955686 2.479041 2.504896 2.547079 2.804913 1.584668 1.504608 1.556443 1.521064 1.680982 1.535442 1.599005 1.455234 1.502158 1.664499 1.650870 1.637490 1.538305 1.433268 1.660689 1.450826 1.216686 1.538956 1.243552 1.441168 1.816256 1.531665 1.261441 1.251506 1.096427 1.211983 1.376608 1.394606 1.269522 1.103050 1.325300 1.430744 1.296363 1.392591 1.332982 1.448859 1.381962 1.603502 1.463505 1.742598 1.899880 1.851169 1.469082 2.045753 2.116887 1.367969 1.966501 2.413773 1.218103 1.870693 1.780748 1.419264 1.758716 1.945577 2.187241 1.482943 1.794063 1.344411 1.284831 1.588599 1.162538 1.146026 1.293807 1.162833 1.108350 1.250929 1.518423 1.443613 1.333617 1.704545 1.425895 1.508764 1.462984 1.500435 1.208423 1.290984 1.056319 1.140760 1.567318 1.529174 1.340952 1.351726 1.398454 1.159647 1.479325 1.513327 1.650893 1.681827 1.180399 1.756119 1.856178 1.695116 1.741553 1.415331 1.318660 1.679319 1.405959 1.831714 1.432978 1.472378 1.509377 1.696934 1.399649 1.410875 1.454008 2.016544 1.771517 1.706165 2.033677 1.715507 1.657270 1.874898 2.066542 1.852454 2.385390 1.853120 2.168582 1.854045 2.009110 2.346158 1.774828 2.336306 2.090417 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13233 0.85936 0.94383 0.90472 1.05621 1.09302 1.27786 0.25797 0.29490 0.44237 1.13240 0.85927 0.94780 0.91291 1.13829 1.09571 1.17979 0.35676 0.29655 0.35493 1.13230 0.85945 0.94734 0.89963 1.05720 1.09595 1.30100 0.26134 0.35546 0.52456 1.13253 0.85915 0.97464 0.85740 1.14209 1.17831 1.05716 0.40492 0.41222 0.23109 1.17428 0.81413 0.72461 0.54424 0.85185 0.86611 0.91847 -0.00189 0.02478 0.14723 1.17423 0.81412 0.71964 0.67345 0.87257 0.89939 0.91499 0.09948 0.19050 0.19256 1.17441 0.81413 0.74254 0.63942 0.71729 0.92306 0.94470 0.05805 0.14231 0.19399 1.17431 0.81395 0.74625 0.38917 0.89269 0.90217 0.81207 -0.12095 -0.21438 0.18207 1.17437 0.81376 0.75873 0.40037 0.92972 0.77365 0.84658 0.05424 0.10058 0.19811 1.17440 0.81407 0.74104 0.67215 0.81769 0.79633 0.97270 0.06999 0.11432 0.19934 1.17435 0.81388 0.74725 0.43884 0.89556 0.89441 0.79992 -0.05169 -0.10263 0.21305 1.17429 0.81403 0.74192 0.58728 0.91048 0.92086 0.81592 0.21300 0.17812 0.25239 1.17431 0.81396 0.74184 0.42668 0.87860 0.89882 0.82703 -0.06944 -0.11392 0.20847 1.17441 0.81390 0.76514 0.35803 0.93942 0.77127 0.82932 0.01369 0.01802 0.18346 1.17417 0.81429 0.72021 0.73256 0.91703 0.90727 0.91243 0.24131 0.22721 0.20423 1.17417 0.81431 0.71704 0.75804 0.88261 0.93352 0.91884 0.16361 0.30373 0.22573 1.17465 0.81389 0.80782 0.26683 0.79339 0.81342 0.83216 0.13206 0.12457 0.07351 1.17446 0.81404 0.76380 0.36449 0.81663 0.83468 0.91324 0.10120 0.05412 -0.18620 1.17420 0.81431 0.72483 0.72493 0.93423 0.93551 0.86100 0.22476 0.22416 0.13931 1.17446 0.81416 0.75861 0.64040 0.80414 0.83786 0.95727 0.21867 0.21186 0.21462 0.51248 0.23460 0.50844 0.25385 0.51236 0.25226 0.51271 0.28467 0.51614 0.26402 0.50633 0.25651 0.51516 0.26042 0.51174 0.23042 0.50763 0.21362 0.50834 0.26524 0.50932 0.26805 0.50721 0.25684 0.51162 0.21701 0.50739 0.25958 0.48580 0.15123 0.50637 0.25308 0.50633 0.25171 0.51018 0.27429 0.51271 0.25718 0.50727 0.23639 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 O O O O 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 H H -0.262579 -0.274406 -0.434238 -0.249514 -0.063817 -0.550927 -0.349899 0.422652 -0.050113 -0.372029 0.177072 -0.608274 0.213647 0.133325 -0.850730 -0.891601 0.167694 0.349544 -0.757229 -0.632045 0.252923 0.237707 0.235378 0.202620 0.219835 0.237159 0.224413 0.257841 0.278746 0.226424 0.222632 0.235948 0.271367 0.233028 0.362972 0.240547 0.241960 0.215526 0.230105 0.256335 0.00000 1.47235398e-01 2.21851455e-01 7.11675031e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3742 0.5639 1.8089 1.9314 -95.8019 -115.1389 -124.3413 0.6763 -6.6839 -1.7534 15.9588 -3.3782 -12.5806 0.6763 -6.6839 -1.7534 67.9148 38.1815 21.8292 -37.4356 -70.3206 29.5179 -3.9599 6.0303 7.1320 -3.7336 -7611.2302 -1769.6217 -551.0248 -93.1288 -89.8340 -140.7084 -143.6624 24.1859 -132.6111 -1516.2371 -1554.9145 -382.9854 -18.3497 15.9472 -24.0119 0 -921.4073551 5.482E-9 6.151E-6 11.8649532,-2.5116064,-9.3533468,0.5027794,-4.9692824,-1.303585 C01 [X(C16H20O4)] 0.1472354 0.2218515 0.711675 @ -0.000001796 -0.000000055 -0.000002806 -0.000009758 0.000002602 -0.000000554 -0.000010988 -0.000012527 0.000033744 0.000003226 0.000000701 0.000001911 0.000003197 -0.000004313 -0.000006483 0.000002358 0.000002189 0.000000966 -0.000000659 0.000000295 -0.000004917 -0.000002802 0.000000397 0.000004135 0.000001931 0.000002230 -0.000004873 0.000006445 0.000007431 -0.000006035 0.000003421 -0.000003097 -0.000004255 0.000000421 0.000001529 -0.000005039 -0.000004009 -0.000006704 0.000006536 0.000005293 0.000006911 -0.000009856 -0.000005845 0.000002183 0.000011712 -0.000003385 0.000002262 0.000031175 -0.000003075 0.000000009 0.000001321 -0.000001080 0.000002267 0.000001238 -0.000004720 0.000005219 0.000002255 0.000003158 -0.000005847 0.000003026 0.000001191 0.000002403 -0.000001100 0.000000295 -0.000003333 0.000000079 -0.000001752 -0.000000380 0.000001841 0.000000971 -0.000002267 -0.000002389 0.000001083 -0.000000347 -0.000002628 -0.000001995 -0.000001850 -0.000000804 -0.000001051 -0.000002053 -0.000001335 0.000000123 -0.000000960 0.000001080 0.000001259 -0.000002742 -0.000003599 0.000003905 0.000001058 -0.000006597 0.000006065 -0.000003201 -0.000007448 0.000004291 -0.000001911 0.000001415 -0.000002344 0.000000961 -0.000013352 -0.000002252 -0.000002847 -0.000010255 0.000006439 0.000004482 -0.000018481 0.000000239 -0.000000381 0.000001750 0.000004368 0.000002973 -0.000000020 -0.000000966 0.000004760 0.000002530 -0.000000810 0.000002120 0.000003233 -0.000000393 -0.000000170 0.000002878 256.16879999999986 AuxInfo=1/0/N:20,19,16,15,6,12,7,10,18,13,11,5,8,14,9,17,3,4,1,2/CRV:1.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:40OOOO1CCCC3C3CC3C3C3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s1s8;s2s5;s9;s8;s11;s3s12s13;s11;s13;s2s4;s17;s18;s18;s5;s6;s6;s7;s7;s10;s10;s12;s15;s15;s15;s16;s16;s16;s3;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2071 CBGUSER 000297391 EM64L-G09RevD.01 18-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C16H20O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 256.16879999999986 0 1 AuxInfo=1/0/N:20,19,16,15,6,12,7,10,18,13,11,5,8,14,9,17,3,4,1,2/CRV:1.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:40OOOO1CCCC3C3CC3C3C3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s1s8;s2s5;s9;s8;s11;s3s12s13;s11;s13;s2s4;s17;s18;s18;s5;s6;s6;s7;s7;s10;s10;s12;s15;s15;s15;s16;s16;s16;s3;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20304.inp" -scrdir="/scratch/" chk=000297391-Freq.chk nprocshared=4 mem=3GB #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 000297391 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 16 16 16 16 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 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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| 0.000183 0.000051 0.130360 0.027433 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.628701e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1520.4792885157 240 560 240 74 74 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 40 40 40 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 0 256.16879999999986 AuxInfo=1/0/N:20,19,16,15,6,12,7,10,18,13,11,5,8,14,9,17,3,4,1,2/CRV:1.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:40OOOO1CCCC3C3CC3C3C3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s1s8;s2s5;s9;s8;s11;s3s12s13;s11;s13;s2s4;s17;s18;s18;s5;s6;s6;s7;s7;s10;s10;s12;s15;s15;s15;s16;s16;s16;s3;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.960542 0.000000 5.627915 7.755466 0.000000 5.949762 2.339807 7.815699 0.000000 2.489212 2.479176 6.201326 3.709343 0.000000 2.965600 3.026339 4.941657 3.499905 1.545017 0.000000 1.471964 3.837187 6.426283 4.773738 1.543008 2.502634 0.000000 2.483510 4.482445 3.703800 4.958662 2.537855 1.524869 2.826583 0.000000 1.423182 5.227698 4.205287 5.959523 2.868087 2.568746 2.446998 1.419550 0.000000 3.827779 1.489024 7.496049 2.783975 1.535437 2.566684 2.519501 3.903591 4.352027 0.000000 2.413601 6.619525 3.761016 7.310822 4.276106 3.888078 3.723641 2.488930 1.423058 5.770112 0.000000 3.748467 5.432016 2.395663 5.626638 3.841324 2.548276 4.229568 1.410447 2.427348 5.101545 2.843607 0.000000 3.720810 7.292212 2.482128 7.773375 5.161073 4.391419 4.885962 2.866615 2.449698 6.640246 1.422329 2.469211 0.000000 4.214847 6.759390 1.413946 7.012911 4.961199 3.842603 5.061998 2.444496 2.792882 6.334525 2.448488 1.405316 1.423460 0.000000 2.795652 7.586959 5.050909 8.438673 5.140136 5.108408 4.239804 3.866110 2.542892 6.579424 1.520135 4.363185 2.569700 3.859717 0.000000 4.992217 8.799221 2.912492 9.273635 6.647394 5.910985 6.269319 4.386394 3.866325 8.139734 2.578781 3.843787 1.520818 2.536578 3.033695 0.000000 5.880247 1.405627 7.891012 1.255815 3.436061 3.446336 4.751358 4.952004 5.935709 2.471635 7.306928 5.664980 7.801035 7.061582 8.418784 9.310808 0.000000 7.080192 2.391576 8.515761 2.463022 4.627311 4.537751 6.061960 5.951435 7.028694 3.780831 8.342257 6.463873 8.705514 7.844878 9.515360 10.179080 1.501403 0.000000 7.312820 2.732615 8.904926 3.786811 4.923229 5.061564 6.412725 6.363188 7.325780 4.214924 8.591889 6.905643 8.991360 8.212925 9.687798 10.425179 2.599036 1.514410 0.000000 8.144509 3.638422 8.999559 2.871580 5.742939 5.419397 7.129340 6.784760 7.973188 4.904817 9.248805 7.112254 9.480012 8.487975 10.502896 10.926870 2.442785 1.362044 2.540122 0.000000 2.670203 2.707370 6.319445 4.435985 1.108023 2.179250 2.153349 2.867502 3.056428 2.164493 4.336704 4.079369 5.221094 5.092962 5.120826 6.648159 3.877041 4.810574 4.762143 6.036370 0.000000 3.543484 3.231159 5.262876 2.941218 2.176880 1.109366 2.863719 2.173413 3.190887 2.705767 4.454593 2.971339 4.892927 4.266264 5.663853 6.385657 3.284459 4.517819 5.346128 5.205159 3.083485 0.000000 3.888249 2.787712 4.984380 3.344049 2.187055 1.105193 3.464606 2.161647 3.377098 2.904056 4.579958 2.728096 4.867879 4.090667 5.881044 6.350073 3.047230 3.838477 4.276086 4.696227 2.463336 1.771748 0.000000 2.114708 4.197330 6.523433 4.579270 2.191550 2.725734 1.110971 3.075124 2.826448 2.817678 4.024929 4.372346 5.096380 5.211063 4.571791 6.460624 4.848342 6.271403 6.858844 7.195460 3.084194 2.645667 3.785843 0.000000 2.047643 4.137768 7.433950 5.324725 2.211161 3.488891 1.103277 3.870532 3.324111 2.766937 4.459425 5.277345 5.735257 6.048025 4.669902 7.038093 5.208932 6.493540 6.715148 7.636658 2.532185 3.855684 4.348167 1.805785 0.000000 4.200342 2.120462 7.677112 2.302248 2.197553 2.828712 2.807083 4.169796 4.671496 1.106227 6.075777 5.305829 6.905928 6.554065 6.906174 8.403673 2.512487 3.988052 4.756826 4.888611 3.099261 2.512763 3.297919 2.652212 3.142058 0.000000 4.110496 2.065995 8.376549 3.631831 2.192487 3.527814 2.786356 4.718571 4.916002 1.103834 6.289598 5.997883 7.301123 7.151691 6.892095 8.761021 3.214014 4.370743 4.570721 5.560367 2.496903 3.751180 3.884347 3.215422 2.577970 1.813522 0.000000 4.657200 5.352081 2.579613 5.285215 4.236971 2.767016 4.898780 2.182800 3.431159 5.279979 3.938173 1.094956 3.448632 2.158140 5.457962 4.694615 5.342879 5.977005 6.501250 6.463956 4.509953 3.016698 2.588245 4.981749 5.960428 5.427182 6.268572 0.000000 2.267260 7.205651 5.905446 8.164883 4.742968 5.019518 3.634600 4.029809 2.610906 6.077806 2.162887 4.834576 3.468720 4.610631 1.099738 4.115727 8.131981 9.296650 9.454294 10.347527 4.740958 5.558191 5.879568 4.011105 3.859039 6.410172 6.247721 5.912159 0.000000 3.512314 8.123855 5.323263 9.172047 5.746173 5.762939 4.982227 4.505197 3.258805 7.217020 2.184349 4.887902 2.928406 4.254644 1.106909 3.063807 9.030302 10.025951 10.049803 11.058280 5.526342 6.449287 6.409564 5.472655 5.320658 7.668644 7.472097 5.959997 1.783449 0.000000 3.603780 8.425035 5.266102 9.067795 5.964584 5.826668 4.956786 4.542654 3.303193 7.356615 2.183661 4.890118 2.877043 4.218846 1.106195 2.962624 9.170989 10.322018 10.597777 11.244721 6.075105 6.229985 6.651233 5.080456 5.401108 7.555712 7.700397 5.964151 1.786230 1.783370 0.000000 5.666091 9.379951 2.928659 9.602414 7.265849 6.399072 6.854740 4.899859 4.508059 8.702900 3.305372 4.213948 2.191510 2.880077 3.772389 1.109661 9.766075 10.662651 11.035489 11.309517 7.399921 6.709466 6.861023 6.882102 7.679527 8.844003 9.388469 4.949577 4.820489 3.971165 3.432164 0.000000 4.990722 9.237543 4.000423 9.847443 6.953131 6.431812 6.374798 4.927868 4.110334 8.458369 2.695001 4.647912 2.181965 3.462318 2.546230 1.099924 9.866511 10.801379 10.997583 11.629522 6.911995 6.938850 6.972138 6.601144 7.010046 8.748128 8.967011 5.591721 3.635976 2.404770 2.307259 1.773611 0.000000 5.679040 9.173912 2.886341 9.753189 7.154213 6.383166 6.951072 4.890259 4.518234 8.659003 3.323346 4.190957 2.190407 2.856294 3.810080 1.109782 9.687698 10.421268 10.556646 11.160550 7.022143 6.955224 6.657465 7.252018 7.712571 9.013765 9.286577 4.914961 4.882770 3.573499 3.892447 1.792705 1.771649 0.000000 6.073751 8.630215 0.988832 8.752717 6.942039 5.772174 7.023752 4.428933 4.678441 8.298938 3.942654 3.235455 2.533364 1.990687 5.021279 2.400852 8.828026 9.473697 9.821359 9.981752 7.017268 6.117284 5.882883 7.130220 7.987128 8.493984 9.132586 3.551253 5.985853 5.181874 5.102837 2.274951 3.492062 2.229751 0.000000 6.679418 2.687346 8.101938 4.093545 4.436917 4.519391 5.956668 5.671394 6.607756 4.062368 7.802232 6.168551 8.161392 7.410817 8.900929 9.556010 2.890944 2.172205 1.104733 3.268822 4.104238 5.001930 3.661223 6.519797 6.312200 4.768718 4.473635 5.817186 8.728529 9.187659 9.843677 10.216338 10.123360 9.626637 8.986712 0.000000 7.335890 2.687328 9.586194 4.097130 4.956959 5.416432 6.346298 6.755150 7.557265 4.065354 8.862716 7.476147 9.416045 8.773087 9.830076 10.865163 2.894152 2.171294 1.104615 3.265953 4.743313 5.726881 4.793487 6.841244 6.467437 4.673672 4.153188 7.201901 9.480674 10.184017 10.765253 11.525106 11.346816 11.042550 10.477522 1.768930 0.000000 8.349637 3.826986 9.534163 4.616823 5.989926 6.023331 7.494454 7.269682 8.288279 5.312970 9.509887 7.679965 9.815675 8.960701 10.644520 11.213283 3.525531 2.165782 1.103087 2.666493 5.791294 6.291282 5.153187 7.936254 7.810125 5.814159 5.659328 7.176933 10.458866 10.965538 11.560333 11.813557 11.831478 11.271699 10.454347 1.794371 1.794703 0.000000 9.083567 4.535481 9.639918 3.966863 6.684837 6.345082 8.117751 7.653302 8.868081 5.886344 10.107027 7.883802 10.269548 9.226007 11.384445 11.683180 3.463893 2.146380 2.795941 1.095294 6.871320 6.203009 5.528223 8.239490 8.610090 5.945897 6.485495 7.170037 11.263644 11.884067 12.152553 12.077751 12.418311 11.838507 10.618943 3.570330 3.565749 2.462683 0.000000 8.211896 4.005272 8.941548 2.540776 5.894243 5.443784 7.161122 6.794054 8.006255 5.043751 9.273252 7.084085 9.476475 8.458361 10.546717 10.918844 2.630884 2.138391 3.532963 1.095415 6.369407 5.011968 4.848856 7.058102 7.729376 4.789650 5.783377 6.407992 10.402518 11.190154 11.203260 11.204998 11.640750 11.227030 9.928057 4.185026 4.182914 3.758354 1.878636 0.000000 C16H20O4 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 0 256.16879999999986 AuxInfo=1/0/N:20,19,16,15,6,12,7,10,18,13,11,5,8,14,9,17,3,4,1,2/CRV:1.3,6.3,9.3,10.3,11.3,13.3,14.3,15.3,16.3,18.1/rA:40OOOO1CCCC3C3CC3C3C3C3CCC3C3CC3HHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1s5;s6;s1s8;s2s5;s9;s8;s11;s3s12s13;s11;s13;s2s4;s17;s18;s18;s5;s6;s6;s7;s7;s10;s10;s12;s15;s15;s15;s16;s16;s16;s3;s19;s19;s19;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6426732 0.1510014 0.1305713 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= 12880 NPrTT= 65460 LenC2= 10962 LenP2D= 34571. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 2.75D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 233 233 233 233 234 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -921.021133566988 -921.148831574419 -0.127698007431 -921.201313816490 -0.052482242071 -920.620648796291 0.580665020199 -921.357191241214 -0.736542444924 -921.402444041253 -0.045252800039 -921.407053548894 -0.004609507640 -921.407283066268 -0.000229517374 -921.407343582871 -0.000060516604 -921.407348573133 -0.000004990262 -921.407290275553 0.000058297580 -921.407294085438 -0.000003809885 -921.407292296125 0.000001789313 -921.407294275653 -0.000001979528 -921.407294349884 -0.000000074230 -921.407294351183 -0.000000001300 -921.407294351244 -0.000000000060 -921.407294351252 -0.000000000008 -921.407294351 18 9.169245436640e+02 -5.191402288159e+03 1.832591161628e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194710 IEndB= 194710 NGot= 402653184 MDV= 402532955 LenX= 402532955 LenY= 402474914 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652540 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 123 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 3.60D+02 1.07D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.14D+02 2.70D+00. 120 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 2.48D-01 5.00D-02. 120 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 8.68D-05 8.63D-04. 76 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 1.15D-08 1.19D-05. 6 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 1.14D-12 6.77D-08. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 1.33D-15 2.90D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 565 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 188.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 241.504 11.149 196.586 -10.038 -8.451 127.523 363.991 31.168 382.978 -26.857 -34.492 239.198 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4146.100S 2018-04-18T17:09:28.000+02:00 -18.80927 -18.78076 -18.78031 -18.76078 -10.03068 -9.96024 -9.95569 -9.95045 -9.94617 -9.93597 -9.91877 -9.91239 -9.90918 -9.90865 -9.90803 -9.90225 -9.90208 -9.89817 -9.89071 -9.88195 -1.00743 -0.95750 -0.95652 -0.93134 -0.77449 -0.75652 -0.74069 -0.71020 -0.68350 -0.65924 -0.64303 -0.63051 -0.61029 -0.59446 -0.57408 -0.54316 -0.52091 -0.51195 -0.49575 -0.47348 -0.45405 -0.45139 -0.44214 -0.42545 -0.41469 -0.40207 -0.39404 -0.38958 -0.38832 -0.38318 -0.37641 -0.37179 -0.35982 -0.35929 -0.35674 -0.34751 -0.34580 -0.34520 -0.34043 -0.33614 -0.33019 -0.32027 -0.31954 -0.30344 -0.29802 -0.28851 -0.28764 -0.26703 -0.25582 -0.24151 -0.23643 -0.23281 -0.20311 -0.16631 -0.08928 -0.02901 -0.00699 0.02242 0.02746 0.03605 0.06605 0.08220 0.09665 0.09764 0.10421 0.11002 0.11355 0.11649 0.11732 0.12090 0.12975 0.13299 0.13782 0.14390 0.14538 0.15396 0.15729 0.16398 0.16812 0.17077 0.17502 0.17879 0.18611 0.18816 0.19400 0.19883 0.20613 0.21193 0.21651 0.22146 0.22867 0.23566 0.24379 0.24785 0.25240 0.25922 0.26226 0.26485 0.27983 0.28356 0.29036 0.29519 0.29715 0.30571 0.31272 0.32180 0.32558 0.32877 0.33552 0.34303 0.34467 0.35443 0.35931 0.37005 0.37699 0.38472 0.38722 0.39678 0.40342 0.41213 0.41542 0.42528 0.42986 0.43481 0.43757 0.44390 0.45266 0.46225 0.46747 0.47543 0.48347 0.49584 0.49798 0.51414 0.53855 0.54770 0.55612 0.56317 0.58295 0.59528 0.60204 0.61074 0.61691 0.66510 0.67724 0.71168 0.71915 0.73105 0.73338 0.75958 0.76983 0.79133 0.80460 0.82867 0.85389 0.86180 0.87299 0.87392 0.89032 0.89645 0.91393 0.92600 0.93419 0.95455 0.95659 0.97257 0.97957 0.98299 0.98867 1.01948 1.02858 1.03767 1.05477 1.07069 1.09750 1.10177 1.11235 1.11925 1.12360 1.13066 1.13679 1.14791 1.15423 1.17458 1.18904 1.21194 1.21509 1.22958 1.26035 1.26225 1.28953 1.35958 1.36723 1.37594 1.39823 1.48571 1.70075 1.71914 1.77236 1.82532 22.30910 22.34113 22.49436 22.53955 22.56531 22.58070 22.59995 22.61788 22.62341 22.64795 22.65453 22.67824 22.68820 22.70501 22.74865 22.83382 41.52528 41.52907 41.55633 41.57948 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 O O O O 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 H H -0.262598 -0.274455 -0.434286 -0.249589 -0.064061 -0.550887 -0.349865 0.422819 -0.050135 -0.371782 0.177110 -0.608364 0.213592 0.133504 -0.850791 -0.891597 0.167801 0.349612 -0.757265 -0.632048 0.252952 0.237690 0.235358 0.202622 0.219850 0.237093 0.224362 0.257851 0.278753 0.226438 0.222641 0.235919 0.271344 0.233003 0.362964 0.240546 0.241960 0.215514 0.230108 0.256317 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 O O O O C C C C C C C C C C C C C C C C -0.262598 -0.274455 -0.071322 -0.249589 0.188891 -0.077840 0.072607 0.422819 -0.050135 0.089673 0.177110 -0.350513 0.213592 0.133504 -0.122958 -0.151331 0.167801 0.349612 -0.059245 -0.145623 0.00000 -1.47202681e-01 -3.59166288e-01 6.53323816e-01 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