Gaussian 09 GINC-KIMIK2079 CBGUSER 000287005 EM64L-G09RevD.01 15-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 304.2115999999998 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,11,12,7,8,9,10,13,14,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:42OOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s5;s6;s7;s8;s1s3s11;s2s4s12;s9;s10;s9;s10;s15;s16;s17;s18;s19s21;s20s22;s7;s7;s8;s8;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27818.inp" -scrdir="/scratch/" chk=000287005.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 000287005 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 5 13 6 14 13 14 6 7 9 8 10 11 25 26 12 27 28 15 17 16 18 13 29 30 14 31 32 19 33 20 34 21 35 22 36 23 37 24 38 23 39 24 40 41 42 1.4706 1.3999 1.4706 1.3999 1.1985 1.1985 1.5711 1.5513 1.5138 1.5513 1.5138 1.5306 1.1052 1.1078 1.5306 1.1052 1.1078 1.4036 1.4019 1.4036 1.4019 1.5052 1.1065 1.112 1.5052 1.1065 1.112 1.3969 1.0905 1.3969 1.0905 1.3978 1.0939 1.3978 1.0939 1.399 1.089 1.399 1.089 1.3978 1.0893 1.3978 1.0893 1.0889 1.0889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A73 A74 A75 A76 A77 A78 A79 A80 5 6 1 1 1 6 6 7 2 2 2 5 5 8 5 5 5 11 11 25 6 6 6 12 12 27 5 5 15 6 6 16 7 7 7 13 13 29 8 8 8 14 14 31 1 1 3 2 2 4 9 9 19 10 10 20 9 9 21 10 10 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 24 24 24 13 14 6 7 9 7 9 9 5 8 10 8 10 10 11 25 26 25 26 26 12 27 28 27 28 28 15 17 17 16 18 18 13 29 30 29 30 30 14 31 32 31 32 32 3 11 11 4 12 12 19 33 33 20 34 34 21 35 35 22 36 36 23 37 37 24 38 38 23 39 39 24 40 40 21 41 41 22 42 42 111.8735 111.8735 104.7103 105.6241 106.0647 112.7124 113.0856 113.6778 104.7101 105.6241 106.0648 112.7128 113.0856 113.6776 106.0882 111.2926 110.8818 111.0048 111.1724 106.4795 106.0883 111.2921 110.8823 111.0046 111.1726 106.4794 120.412 119.9813 119.6027 120.4119 119.9813 119.6027 105.7679 112.7589 111.7077 110.9887 109.7068 105.969 105.7681 112.7587 111.7079 110.9893 109.7062 105.9689 117.7178 109.9866 132.295 117.7178 109.9867 132.295 120.0599 120.3159 119.6201 120.0599 120.3159 119.62 120.1513 119.7233 120.1157 120.1514 119.7233 120.1157 120.2013 119.8075 119.9912 120.2014 119.8075 119.9911 120.1363 119.7765 120.0865 120.1363 119.7765 120.0865 119.8477 120.0471 120.1049 119.8477 120.0471 120.1049 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 13 13 13 5 5 14 14 14 6 6 1 1 1 7 7 7 9 9 9 1 1 1 6 6 6 9 9 9 1 1 6 6 7 7 2 2 2 5 5 5 10 10 10 2 2 5 5 8 8 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 5 5 17 17 5 5 15 15 6 6 18 18 6 6 16 16 7 7 29 29 30 30 8 8 31 31 32 32 9 9 33 33 10 10 34 34 9 9 35 35 10 10 36 36 15 15 37 37 16 16 38 38 17 17 39 39 18 18 40 40 1 1 1 1 1 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 5 5 5 13 13 6 6 6 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 6 7 9 3 11 5 8 10 4 12 2 8 10 2 8 10 2 8 10 11 25 26 11 25 26 11 25 26 15 17 15 17 15 17 12 27 28 12 27 28 12 27 28 16 18 16 18 16 18 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 19 33 19 33 21 35 21 35 20 34 20 34 22 36 22 36 1 3 1 3 1 3 2 4 2 4 2 4 23 37 23 37 24 38 24 38 23 39 23 39 24 40 24 40 21 41 21 41 22 42 22 42 19 41 19 41 20 42 20 42 114.2588 -4.9457 -125.9084 -179.8052 -0.0485 114.2569 -4.9479 -125.9104 -179.8126 -0.0429 -74.5442 39.7707 170.4374 39.7706 154.0854 -75.2479 170.4374 -75.2478 55.419 7.8075 -113.0424 128.6281 -105.9518 133.1982 14.8688 123.6809 2.831 -115.4985 164.2768 -14.9818 -81.5185 99.2229 48.6627 -130.5959 7.8057 -113.0438 128.6268 -105.9536 133.1969 14.8675 123.6791 2.8296 -115.4997 164.2758 -14.9827 -81.5197 99.2219 48.6617 -130.5968 -7.8173 -129.2886 111.4936 113.2184 -8.2529 -127.4707 -128.4499 110.0788 -9.139 -7.8124 -129.2844 111.498 113.2226 -8.2494 -127.467 -128.4458 110.0822 -9.1354 -179.5716 1.1715 -0.3102 -179.5672 179.5473 0.6772 0.2827 -178.5873 -179.5715 1.1715 -0.3102 -179.5672 179.5473 0.677 0.2828 -178.5875 5.0924 -175.1988 127.6994 -52.5918 -115.5304 64.1784 5.0859 -175.1898 127.693 -52.5826 -115.5369 64.1875 0.1402 -179.9324 179.4023 -0.6703 0.1401 -179.9324 179.4023 -0.6702 -0.0848 -179.7743 178.7808 -0.9087 -0.0848 -179.7744 178.7809 -0.9086 0.0592 179.8618 -179.8681 -0.0655 0.0592 179.8618 -179.8681 -0.0655 -0.0869 -179.8894 179.6015 -0.201 -0.087 -179.8895 179.6016 -0.2009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 252 252 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83994 LenC2= 14825 LenP2D= 47952. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 7.38D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00162 0.00407 0.00583 0.00658 0.00787 0.00799 0.00917 0.01090 0.01458 0.01782 0.02060 0.02075 0.02084 0.02095 0.02099 0.02107 0.02109 0.02113 0.02114 0.02114 0.02118 0.02118 0.02119 0.02121 0.02129 0.02307 0.02406 0.03343 0.03459 0.03669 0.04249 0.04578 0.05195 0.05251 0.05323 0.05608 0.05996 0.06186 0.07029 0.07115 0.07169 0.08464 0.08642 0.08689 0.09508 0.10399 0.10596 0.10934 0.12137 0.14815 0.15116 0.15984 0.15986 0.15997 0.15999 0.15999 0.16000 0.16000 0.16000 0.16007 0.16031 0.18320 0.21802 0.21995 0.22000 0.22000 0.22023 0.22698 0.22977 0.23476 0.23991 0.24423 0.24995 0.24997 0.26769 0.27273 0.27713 0.28544 0.28720 0.29441 0.30732 0.30967 0.31106 0.32384 0.32411 0.32505 0.32830 0.32956 0.32971 0.33107 0.33117 0.33398 0.34310 0.34370 0.34723 0.34758 0.34807 0.34898 0.34905 0.34925 0.34931 0.34940 0.34965 0.36764 0.40674 0.41633 0.41682 0.41751 0.42517 0.43850 0.45323 0.45554 0.45639 0.45864 0.45931 0.45965 0.46080 0.46740 0.96010 1.05565 RFO step: Lambda=-1.76488746D-07. 1 2 0.00140208 0.00000098 0.00000046 0.00000033 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 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 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 2.83330 2.69128 2.83330 2.69128 2.33963 2.33963 3.01361 2.96374 2.89126 2.96374 2.89126 2.91383 2.08355 2.07949 2.91383 2.08355 2.07950 2.68120 2.67998 2.68120 2.67998 2.88138 2.08226 2.08585 2.88138 2.08226 2.08585 2.66735 2.07015 2.66735 2.07015 2.67013 2.06762 2.67013 2.06762 2.67201 2.07028 2.67201 2.07028 2.67106 2.07050 2.67106 2.07050 2.07045 2.07045 1.94573 1.94573 1.83679 1.82434 1.87551 1.96224 1.97347 1.97685 1.83679 1.82434 1.87551 1.96224 1.97347 1.97685 1.84066 1.89905 1.94357 1.92663 1.96493 1.88826 1.84066 1.89905 1.94358 1.92663 1.96493 1.88826 2.09926 2.10879 2.07496 2.09926 2.10879 2.07496 1.83734 1.98986 1.95681 1.91381 1.87485 1.88744 1.83734 1.98987 1.95680 1.91381 1.87485 1.88744 2.10719 1.90583 2.27007 2.10719 1.90583 2.27007 2.10475 2.09674 2.08167 2.10475 2.09673 2.08167 2.10262 2.08042 2.09926 2.10262 2.08042 2.09926 2.09878 2.08737 2.09703 2.09878 2.08737 2.09703 2.10019 2.08749 2.09546 2.10019 2.08749 2.09546 2.08496 2.09891 2.09925 2.08496 2.09891 2.09925 1.87687 -0.19354 -2.29863 3.13084 -0.02425 1.87686 -0.19355 -2.29864 3.13085 -0.02425 -1.11838 0.85708 3.12272 0.85708 2.83253 -1.18502 3.12272 -1.18502 1.08063 0.32909 -1.73787 2.46556 -1.65401 2.56222 0.48247 2.36527 0.29832 -1.78144 2.77409 -0.34741 -1.48995 1.67174 0.76826 -2.35325 0.32911 -1.73785 2.46558 -1.65399 2.56224 0.48248 2.36529 0.29833 -1.78142 2.77410 -0.34741 -1.48994 1.67174 0.76826 -2.35324 -0.34426 -2.44246 1.68879 1.70414 -0.39405 -2.54599 -2.46695 1.71803 -0.43390 -0.34428 -2.44248 1.68877 1.70413 -0.39407 -2.54601 -2.46697 1.71802 -0.43392 -3.13576 0.01350 -0.01387 3.13539 3.13356 0.03695 0.01178 -3.08483 -3.13576 0.01349 -0.01387 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-0.00090 -0.00007 -0.00023 -0.00032 0.00020 0.00004 -0.00005 -0.00042 -0.00058 -0.00067 0.00144 0.00128 0.00146 0.00131 0.00177 0.00162 -0.00007 -0.00023 -0.00032 0.00020 0.00004 -0.00005 -0.00041 -0.00058 -0.00066 0.00144 0.00128 0.00147 0.00131 0.00178 0.00162 -0.00002 -0.00001 -0.00009 0.00036 0.00037 0.00029 0.00037 0.00038 0.00030 -0.00002 -0.00001 -0.00008 0.00036 0.00037 0.00030 0.00037 0.00038 0.00031 -0.00021 0.00004 -0.00006 0.00020 0.00014 0.00025 -0.00002 0.00009 -0.00021 0.00004 -0.00006 0.00020 0.00014 0.00025 -0.00002 0.00009 0.00005 -0.00021 0.00016 -0.00009 0.00020 -0.00006 0.00004 -0.00018 0.00015 -0.00007 0.00019 -0.00004 0.00008 0.00023 -0.00018 -0.00002 0.00008 0.00023 -0.00018 -0.00002 0.00008 0.00010 -0.00004 -0.00002 0.00008 0.00010 -0.00004 -0.00002 -0.00002 0.00003 -0.00017 -0.00013 -0.00002 0.00003 -0.00017 -0.00013 -0.00006 -0.00011 -0.00008 -0.00013 -0.00006 -0.00011 -0.00008 -0.00013 2.83324 2.69151 2.83324 2.69151 2.33958 2.33958 3.01393 2.96393 2.89133 2.96393 2.89133 2.91382 2.08341 2.07952 2.91383 2.08341 2.07953 2.68122 2.67999 2.68122 2.67999 2.88121 2.08225 2.08583 2.88121 2.08225 2.08583 2.66734 2.07010 2.66734 2.07010 2.67012 2.06763 2.67012 2.06763 2.67196 2.07027 2.67196 2.07027 2.67103 2.07049 2.67103 2.07049 2.07043 2.07043 1.94588 1.94588 1.83667 1.82417 1.87533 1.96215 1.97399 1.97681 1.83667 1.82417 1.87533 1.96215 1.97399 1.97681 1.84074 1.89935 1.94326 1.92661 1.96483 1.88833 1.84074 1.89935 1.94326 1.92661 1.96483 1.88833 2.09928 2.10883 2.07491 2.09928 2.10883 2.07491 1.83740 1.98997 1.95666 1.91372 1.87483 1.88752 1.83740 1.98997 1.95666 1.91372 1.87483 1.88752 2.10728 1.90573 2.27008 2.10728 1.90573 2.27008 2.10478 2.09674 2.08164 2.10478 2.09674 2.08164 2.10265 2.08036 2.09929 2.10264 2.08036 2.09929 2.09879 2.08738 2.09702 2.09878 2.08738 2.09702 2.10019 2.08750 2.09545 2.10019 2.08750 2.09545 2.08496 2.09890 2.09927 2.08496 2.09890 2.09927 1.87674 -0.19344 -2.29831 3.13098 -0.02434 1.87673 -0.19346 -2.29832 3.13097 -0.02433 -1.11932 0.85582 3.12179 0.85582 2.83097 -1.18624 3.12180 -1.18624 1.07973 0.32902 -1.73810 2.46524 -1.65381 2.56226 0.48242 2.36486 0.29774 -1.78211 2.77552 -0.34614 -1.48848 1.67304 0.77003 -2.35163 0.32904 -1.73808 2.46526 -1.65379 2.56228 0.48243 2.36487 0.29776 -1.78209 2.77553 -0.34613 -1.48847 1.67306 0.77004 -2.35162 -0.34428 -2.44247 1.68870 1.70451 -0.39368 -2.54570 -2.46658 1.71841 -0.43360 -0.34429 -2.44248 1.68869 1.70449 -0.39370 -2.54572 -2.46660 1.71840 -0.43362 -3.13597 0.01354 -0.01393 3.13558 3.13369 0.03719 0.01176 -3.08474 -3.13597 0.01354 -0.01393 3.13558 3.13369 0.03719 0.01176 -3.08474 0.23610 -2.92091 2.38388 -0.77313 -1.85206 1.27412 0.23610 -2.92089 2.38389 -0.77310 -1.85205 1.27414 0.00495 -3.13933 3.13870 -0.00558 0.00496 -3.13932 3.13870 -0.00558 -0.00063 -3.13161 3.09538 -0.03560 -0.00063 -3.13161 3.09538 -0.03560 0.00634 3.13646 -3.13255 -0.00244 0.00634 3.13645 -3.13255 -0.00244 -0.00849 -3.13860 3.12244 -0.00767 -0.00850 -3.13861 3.12244 -0.00767 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000094 0.000017 0.005668 0.001402 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.952450e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 1 1 2 2 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 12 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 5 13 6 14 13 14 6 7 9 8 10 11 25 26 12 27 28 15 17 16 18 13 29 30 14 31 32 19 33 20 34 21 35 22 36 23 37 24 38 23 39 24 40 41 42 1.4993 1.4242 1.4993 1.4242 1.2381 1.2381 1.5947 1.5683 1.53 1.5683 1.53 1.5419 1.1026 1.1004 1.5419 1.1026 1.1004 1.4188 1.4182 1.4188 1.4182 1.5248 1.1019 1.1038 1.5248 1.1019 1.1038 1.4115 1.0955 1.4115 1.0955 1.413 1.0941 1.413 1.0941 1.414 1.0955 1.414 1.0955 1.4135 1.0957 1.4135 1.0957 1.0956 1.0956 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A73 A74 A75 A76 A77 A78 A79 A80 5 6 1 1 1 6 6 7 2 2 2 5 5 8 5 5 5 11 11 25 6 6 6 12 12 27 5 5 15 6 6 16 7 7 7 13 13 29 8 8 8 14 14 31 1 1 3 2 2 4 9 9 19 10 10 20 9 9 21 10 10 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 2 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 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 24 24 24 13 14 6 7 9 7 9 9 5 8 10 8 10 10 11 25 26 25 26 26 12 27 28 27 28 28 15 17 17 16 18 18 13 29 30 29 30 30 14 31 32 31 32 32 3 11 11 4 12 12 19 33 33 20 34 34 21 35 35 22 36 36 23 37 37 24 38 38 23 39 39 24 40 40 21 41 41 22 42 42 111.4823 111.4822 105.2401 104.5269 107.4589 112.4282 113.0718 113.265 105.2402 104.5269 107.4589 112.4283 113.0716 113.265 105.4622 108.8076 111.3586 110.3878 112.5823 108.1893 105.4621 108.8076 111.3587 110.3879 112.5824 108.1893 120.2787 120.8249 118.8866 120.2785 120.825 118.8867 105.272 114.0109 112.1167 109.6531 107.4211 108.1421 105.2718 114.0109 112.1166 109.6531 107.4211 108.1423 120.7333 109.1959 130.0653 120.7333 109.1959 130.0653 120.5934 120.1341 119.271 120.5934 120.134 119.2712 120.4714 119.1994 120.2787 120.4713 119.1993 120.2788 120.2515 119.5972 120.1511 120.2515 119.5972 120.1511 120.332 119.6042 120.0611 120.332 119.6042 120.061 119.4595 120.259 120.2782 119.4595 120.2589 120.2782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 13 13 13 5 5 14 14 14 6 6 1 1 1 7 7 7 9 9 9 1 1 1 6 6 6 9 9 9 1 1 6 6 7 7 2 2 2 5 5 5 10 10 10 2 2 5 5 8 8 5 5 5 25 25 25 26 26 26 6 6 6 27 27 27 28 28 28 5 5 17 17 5 5 15 15 6 6 18 18 6 6 16 16 7 7 29 29 30 30 8 8 31 31 32 32 9 9 33 33 10 10 34 34 9 9 35 35 10 10 36 36 15 15 37 37 16 16 38 38 17 17 39 39 18 18 40 1 1 1 1 1 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 5 5 5 13 13 6 6 6 14 14 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 6 7 9 3 11 5 8 10 4 12 2 8 10 2 8 10 2 8 10 11 25 26 11 25 26 11 25 26 15 17 15 17 15 17 12 27 28 12 27 28 12 27 28 16 18 16 18 16 18 13 29 30 13 29 30 13 29 30 14 31 32 14 31 32 14 31 32 19 33 19 33 21 35 21 35 20 34 20 34 22 36 22 36 1 3 1 3 1 3 2 4 2 4 2 4 23 37 23 37 24 38 24 38 23 39 23 39 24 40 24 40 21 41 21 41 22 42 22 42 19 41 19 41 20 42 20 107.5365 -11.0893 -131.7017 179.3838 -1.3896 107.5361 -11.0898 -131.7023 179.3843 -1.3897 -64.0782 49.1069 178.9185 49.1069 162.292 -67.8964 178.9185 -67.8964 61.9153 18.8554 -99.5724 141.2663 -94.7676 146.8046 27.6433 135.5201 17.0923 -102.069 158.9435 -19.9054 -85.3677 95.7834 44.0178 -134.8311 18.8563 -99.5715 141.2672 -94.7668 146.8054 27.6441 135.521 17.0932 -102.0681 158.944 -19.9049 -85.3672 95.7839 44.0183 -134.8306 -19.7247 -139.9426 96.7605 97.6403 -22.5776 -145.8746 -141.346 98.436 -24.8609 -19.7256 -139.9436 96.7594 97.6393 -22.5786 -145.8757 -141.347 98.4351 -24.862 -179.6657 0.7734 -0.7947 179.6444 179.5397 2.1169 0.6751 -176.7478 -179.6658 0.7732 -0.7948 179.6442 179.5397 2.1168 0.6751 -176.7478 13.5246 -167.3441 136.5772 -44.2915 -106.1265 73.0048 13.5252 -167.3441 136.5778 -44.2915 -106.1256 73.0051 0.2793 -179.8834 179.844 -0.3187 0.2794 -179.8833 179.8442 -0.3185 -0.0405 -179.4339 177.3544 -2.039 -0.0405 -179.4339 177.3546 -2.0389 0.3645 179.704 -179.4719 -0.1324 0.3645 179.704 -179.4718 -0.1324 -0.4833 -179.8227 178.9073 -0.432 -0.4834 -179.8227 178.9073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,11,12,7,8,9,10,13,14,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:42OOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s5;s6;s7;s8;s1s3s11;s2s4s12;s9;s10;s9;s10;s15;s16;s17;s18;s19s21;s20s22;s7;s7;s8;s8;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.888085 0.000000 2.226425 4.184923 0.000000 4.184972 2.226425 4.560975 0.000000 1.470635 2.409225 3.487205 4.351369 0.000000 2.409229 1.470634 4.351345 3.487204 1.571057 0.000000 2.407923 2.722352 3.605331 4.559400 1.551281 2.599364 0.000000 2.722364 2.407923 4.559380 3.605330 2.599368 1.551280 3.930181 0.000000 2.384668 3.783030 4.421981 5.776922 1.513847 2.573923 2.566011 3.257262 0.000000 3.783034 2.384671 5.776903 4.421962 2.573923 1.513849 3.257258 2.566008 3.047155 0.000000 2.380266 3.173186 2.475884 4.336868 2.462768 3.478726 1.530612 4.502313 3.608374 4.498157 0.000000 3.173235 2.380266 4.336872 2.475883 3.478751 2.462770 4.502332 1.530613 4.498179 3.608360 4.646796 0.000000 1.399901 3.290932 1.198531 4.177070 2.378338 3.366956 2.420826 3.882953 3.440075 4.709004 1.505170 3.925919 0.000000 3.290900 1.399900 4.176961 1.198530 3.366934 2.378338 3.882921 2.420831 4.708987 3.440094 3.925832 1.505170 3.626478 0.000000 3.698585 4.510163 5.648686 6.675346 2.532399 3.332527 3.052754 4.244237 1.403595 3.164208 4.380166 5.573080 4.588987 5.640422 0.000000 4.510173 3.698584 6.675342 5.648656 3.332537 2.532400 4.244248 3.052742 3.164225 1.403594 5.573077 4.380139 5.640438 4.588999 2.990838 0.000000 2.650999 4.724690 4.481773 6.462274 2.525512 3.483856 3.713354 3.596397 1.401922 4.145660 4.398817 4.808561 3.792468 5.362699 2.424771 4.028642 0.000000 4.724688 2.651006 6.462243 4.481751 3.483847 2.525514 3.596377 3.713357 4.145648 1.401922 4.808520 4.398807 5.362713 3.792502 4.028613 2.424770 5.385787 0.000000 4.788598 5.852299 6.684619 7.995708 3.815434 4.582646 4.381890 5.255714 2.425999 4.308120 5.621343 6.678883 5.721790 6.918468 1.396860 3.747209 2.795839 5.196290 0.000000 5.852306 4.788598 7.995703 6.684581 4.582653 3.815434 5.255722 4.381879 4.308132 2.425998 6.678878 5.621311 6.918482 5.721809 3.747205 1.396859 5.196315 2.795838 4.233946 0.000000 4.037491 6.020109 5.735451 7.820246 3.812148 4.694972 4.865378 4.750361 2.426461 5.072793 5.636771 6.058167 5.107412 6.695671 2.797389 4.617766 1.397780 6.306222 2.420249 5.556359 0.000000 6.020108 4.037497 7.820219 5.735419 4.694966 3.812149 4.750345 4.865378 5.072784 2.426460 6.058132 5.636752 6.695682 5.107448 4.617738 2.797389 6.306224 1.397779 5.556333 2.420249 7.021195 0.000000 4.926494 6.498520 6.724340 8.501259 4.317521 5.147201 5.138432 5.470292 2.803710 5.141916 6.158451 6.889247 5.940253 7.376336 2.423776 4.499226 2.422676 6.228262 1.399044 5.133135 1.397768 6.698879 0.000000 6.498523 4.926498 8.501243 6.724301 5.147201 4.317522 5.470289 5.138427 5.141916 2.803709 6.889228 6.158424 7.376348 5.940283 4.499207 2.423776 6.228274 2.422676 5.133119 1.399044 6.698890 1.397768 6.218810 0.000000 3.118364 3.763077 4.251775 5.659087 2.207486 3.428286 1.105169 4.753798 2.585950 3.804033 2.185602 5.501956 3.130001 4.968422 2.675240 4.554273 3.733313 4.111350 3.854153 5.415271 4.650804 5.050547 4.702486 5.632968 0.000000 3.223914 2.389552 4.393580 4.254057 2.204292 2.605482 1.107835 4.101158 3.279100 2.911928 2.189736 4.575748 3.240511 3.700956 3.507462 4.078556 4.556604 2.831551 4.877470 4.922220 5.678510 3.954612 5.812752 4.873839 1.772942 0.000000 3.763082 3.118369 5.659067 4.251773 3.428276 2.207479 4.753786 1.105169 3.804017 2.585934 5.501930 2.185600 4.968449 3.130036 4.554235 2.675200 4.111355 3.733311 5.415234 3.854118 5.050546 4.650798 5.632948 4.702466 5.493593 4.797919 0.000000 2.389560 3.223910 4.254040 4.393580 2.605494 2.204298 4.101168 1.107835 2.911950 3.279112 4.575741 2.189738 3.700973 3.240490 4.078567 3.507474 2.831587 4.556615 4.922235 4.877481 3.954646 5.678522 4.873863 5.812764 4.797942 4.540326 1.772941 0.000000 3.181941 4.260688 2.841488 5.358182 3.300636 4.495939 2.208523 5.528497 4.157326 5.417033 1.106525 5.717890 2.164035 5.018272 4.786277 6.413337 4.857178 5.677497 5.897644 7.457616 5.955945 6.837662 6.410788 7.645997 2.359472 2.897597 6.523677 5.495120 0.000000 3.094708 3.011524 2.879557 3.739305 3.169089 3.769768 2.199669 4.791902 4.499296 4.749395 1.112046 4.639939 2.151982 3.622475 5.226847 5.985905 5.356674 4.813695 6.537214 7.039184 6.642216 6.076996 7.153498 7.080647 2.982529 2.347829 5.773277 5.065705 1.771471 0.000000 4.260744 3.181910 5.358208 2.841456 4.495948 3.300611 5.528492 2.208521 5.417044 4.157264 5.717877 1.106526 5.018368 2.164043 6.413314 4.786202 5.677546 4.857111 7.457599 5.897554 6.837705 5.955863 7.646009 6.410696 6.523679 5.495090 2.359462 2.897618 6.798063 5.630900 0.000000 3.011639 3.094747 3.739384 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AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,11,12,7,8,9,10,13,14,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:42OOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s5;s6;s7;s8;s1s3s11;s2s4s12;s9;s10;s9;s10;s15;s16;s17;s18;s19s21;s20s22;s7;s7;s8;s8;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.834472 0.000000 2.315868 4.063104 0.000000 4.063091 2.315868 4.269767 0.000000 1.499317 2.459298 3.583184 4.421313 0.000000 2.459298 1.499317 4.421320 3.583184 1.594732 0.000000 2.426375 2.853448 3.647148 4.790943 1.568342 2.628939 0.000000 2.853451 2.426373 4.790952 3.647146 2.628941 1.568342 3.999964 0.000000 2.442392 3.853013 4.592622 5.822635 1.529989 2.606985 2.587687 3.216575 0.000000 3.853011 2.442392 5.822640 4.592627 2.606982 1.529988 3.216570 2.587687 3.146898 0.000000 2.404395 3.002958 2.507570 4.251137 2.475217 3.382709 1.541934 4.524239 3.720321 4.325850 0.000000 3.002942 2.404396 4.251132 2.507570 3.382699 2.475216 4.524229 1.541935 4.325843 3.720326 4.529579 0.000000 1.424162 3.148399 1.238079 3.977132 2.416634 3.362495 2.437420 4.004899 3.551013 4.681708 1.524762 3.783944 0.000000 3.148391 1.424163 3.977138 1.238079 3.362490 2.416633 4.004893 2.437418 4.681705 3.551016 3.783953 1.524762 3.432672 0.000000 3.752580 4.663707 5.782247 6.843408 2.557927 3.406213 3.040639 4.230744 1.418827 3.313440 4.456665 5.497347 4.670670 5.716331 0.000000 4.663699 3.752581 6.843405 5.782256 3.406203 2.557924 4.230732 3.040639 3.313429 1.418828 5.497346 4.456671 5.716326 4.670675 3.173272 0.000000 2.752904 4.745898 4.763583 6.390001 2.564334 3.507096 3.782274 3.520483 1.418186 4.250915 4.607898 4.519453 3.994932 5.243278 2.443027 4.201092 0.000000 4.745900 2.752904 6.390012 4.763589 3.507098 2.564334 3.520484 3.782271 4.250920 1.418186 4.519469 4.607902 5.243286 3.994936 4.201107 2.443028 5.497897 0.000000 4.869803 6.006024 6.873355 8.142958 3.859125 4.662105 4.394744 5.225850 2.458433 4.477038 5.756724 6.571191 5.852148 6.978354 1.411499 3.962608 2.822470 5.399452 0.000000 6.006016 4.869804 8.142956 6.873367 4.662095 3.859123 5.225838 4.394742 4.477026 2.458432 6.571191 5.756733 6.978350 5.852156 3.962605 1.411499 5.399435 2.822472 4.510035 0.000000 4.149190 6.071268 6.041765 7.767390 3.863691 4.737511 4.936674 4.671398 2.457657 5.210196 5.874433 5.779950 5.328570 6.598041 2.820261 4.826233 1.412971 6.460835 2.441931 5.813987 0.000000 6.071269 4.149191 7.767399 6.041775 4.737511 3.863691 4.671397 4.936670 5.210198 2.457656 5.779963 5.874440 6.598047 5.328576 4.826245 2.820262 6.460831 1.412971 5.814001 2.441932 7.229293 0.000000 5.035283 6.611352 6.991504 8.553456 4.375907 5.216954 5.191992 5.414780 2.845958 5.308347 6.369016 6.696326 6.134387 7.362928 2.450020 4.726782 2.451849 6.423776 1.413966 5.423138 1.413464 6.952914 0.000000 6.611348 5.035284 8.553458 6.991517 5.216949 4.375905 5.414772 5.191989 5.308341 2.845957 6.696332 6.369024 7.362928 6.134394 4.726785 2.450019 6.423765 2.451849 5.423144 1.413966 6.952906 1.413464 6.514896 0.000000 2.998177 3.934713 4.120686 5.868842 2.188676 3.499908 1.102566 4.791376 2.579135 3.915295 2.185804 5.446702 3.008979 5.064292 2.709871 4.687012 3.720346 4.243073 3.899475 5.573260 4.657657 5.207585 4.738845 5.803112 0.000000 3.313213 2.750019 4.529638 4.822205 2.219851 2.681509 1.100421 4.225737 3.201711 2.793375 2.211707 4.816697 3.335983 4.100163 3.331997 3.910378 4.538137 2.692077 4.708135 4.701168 5.626500 3.751262 5.703175 4.640005 1.784391 0.000000 3.934717 2.998168 5.868849 4.120676 3.499913 2.188676 4.791377 1.102566 3.915310 2.579137 5.446710 2.185805 5.064296 3.008969 4.687036 2.709884 4.243082 3.720339 5.573287 3.899485 5.207599 4.657651 5.803136 4.738845 5.573852 4.821205 0.000000 2.750034 3.313217 4.822225 4.529642 2.681516 2.219851 4.225744 1.100421 2.793381 3.201704 4.816713 2.211708 4.100180 3.335987 3.910385 3.331981 2.692078 4.538130 4.701173 4.708117 3.751261 5.626489 4.640007 5.703159 4.821213 4.649618 1.784391 0.000000 3.240345 4.082159 2.795576 5.175750 3.380468 4.444241 2.230342 5.590605 4.400284 5.293930 1.101887 5.581114 2.160828 4.828674 4.994541 6.419946 5.229208 5.390326 6.197458 7.424464 6.387502 6.556824 6.815155 7.488283 2.407900 2.857887 6.527106 5.802818 0.000000 3.017213 2.621329 2.908153 3.549142 3.055819 3.469425 2.208497 4.614746 4.479437 4.345379 1.103783 4.402060 2.133306 3.332710 5.197325 5.665075 5.421348 4.297170 6.563035 6.682962 6.742048 5.572671 7.239204 6.649277 3.057216 2.420200 5.443993 5.131560 1.786031 0.000000 4.082141 3.240349 5.175737 2.795577 4.444234 3.380472 5.590598 2.230343 5.293925 4.400299 5.581115 1.101887 4.828661 2.160829 6.419953 4.994561 5.390308 5.229223 7.424470 6.197483 6.556809 6.387522 7.488280 6.815179 6.527100 5.802807 2.407906 2.857883 6.629587 5.358028 0.000000 2.621295 3.017206 3.549123 2.908154 3.469398 3.055806 4.614720 2.208495 4.345353 4.479429 4.402042 1.103783 3.332684 2.133305 5.665055 5.197318 4.297139 5.421341 6.682941 6.563030 5.572642 6.742043 6.649252 7.239199 5.443969 5.131529 3.057219 2.420202 5.358008 4.418848 1.786032 0.000000 4.154173 4.505036 6.056627 6.787352 2.765641 3.430591 2.780797 4.556952 2.184886 3.008262 4.309670 5.780726 4.865628 5.736377 1.095475 3.041893 3.440266 3.556259 2.168977 3.600833 3.915669 4.046081 3.436888 4.067318 2.471331 2.734365 4.934737 4.487669 4.815123 4.926575 6.706409 6.077590 0.000000 4.505022 4.154170 6.787342 6.056631 3.430576 2.765635 4.556937 2.780795 3.008246 2.184885 5.780718 4.309672 5.736365 4.865629 3.041887 1.095475 3.556237 3.440266 3.600831 2.168978 4.046063 3.915670 4.067310 3.436888 4.934711 4.487660 2.471352 2.734344 6.706393 6.077604 4.815139 4.926564 3.286836 0.000000 2.354698 4.651889 4.152541 5.945941 2.759685 3.611141 4.064703 3.332174 2.173104 4.665237 4.550121 4.009707 3.603899 4.866661 3.432264 4.789470 1.094140 5.923316 3.915857 6.096118 2.180052 7.022854 3.443588 7.101746 4.171805 4.917748 4.187173 2.441481 5.199800 5.311247 4.849046 3.566016 4.342986 4.131897 0.000000 4.651894 2.354697 5.945957 4.152543 3.611147 2.759685 3.332182 4.064698 4.665245 2.173103 4.009731 4.550122 4.866674 3.603899 4.789488 3.432264 5.923319 1.094140 6.096136 3.915858 7.022860 2.180053 7.101759 3.443588 4.187173 2.441482 4.171791 4.917744 4.849076 3.566053 5.199809 5.311239 4.131922 4.342985 6.218463 0.000000 5.850275 6.749616 7.809622 8.967150 4.729542 5.445022 5.047511 6.113346 3.446723 5.006160 6.477945 7.501593 6.750387 7.820478 2.172565 4.384374 3.917982 5.741620 1.095544 4.603997 3.437451 5.911896 2.180745 5.391043 4.467411 5.195000 6.357112 5.670626 6.847769 7.250794 8.337250 7.687153 2.488219 4.169441 5.011250 6.494533 0.000000 6.749607 5.850276 8.967144 7.809636 5.445011 4.729540 6.113332 5.047511 5.006145 3.446723 7.501589 6.477955 7.820471 6.750395 4.384366 2.172565 5.741599 3.917983 4.603991 1.095544 5.911876 3.437452 5.391030 2.180745 6.357081 5.670621 4.467426 5.194981 8.337238 7.687171 6.847796 7.250790 4.169436 2.488221 6.494511 5.011251 4.574372 0.000000 4.759942 6.855414 6.468966 8.355919 4.737023 5.562988 5.871062 5.259089 3.446353 6.144314 6.661900 6.239510 5.927154 7.212181 3.915829 5.726490 2.174058 7.444703 3.436988 6.725301 1.095660 8.238380 2.179423 7.926827 5.610816 6.624425 5.785111 4.231914 7.149077 7.536889 6.927331 5.908442 5.011243 4.847996 2.506144 7.991421 4.346626 6.744225 0.000000 6.855417 4.759944 8.355933 6.468978 5.562991 4.737023 5.259092 5.871058 6.144318 3.446353 6.239528 6.661907 7.212192 5.927160 5.726505 3.915830 7.444703 2.174059 6.725318 3.436988 8.238383 1.095660 7.926837 2.179423 5.785102 4.231919 5.610807 6.624415 6.927354 5.908474 7.149096 7.536886 4.848016 5.011243 7.991417 2.506147 6.744246 4.346626 9.265445 0.000000 6.093757 7.690710 7.992903 9.622973 5.471528 6.277262 6.250609 6.399576 3.941589 6.288420 7.427103 7.696020 7.181471 8.424498 3.443435 5.572343 3.445258 7.384057 2.181974 6.111778 2.181728 7.799808 1.095633 7.230016 5.731568 6.739286 6.713819 5.580575 7.821571 8.316755 8.438392 7.634747 4.340603 4.874598 4.350080 8.111707 2.516339 5.911356 2.514734 8.764958 0.000000 7.690705 6.093758 9.622975 7.992918 6.277256 5.471526 6.399568 6.250606 6.288413 3.941587 7.696025 7.427112 8.424498 7.181479 5.572344 3.443435 7.384045 3.445258 6.111783 2.181974 7.799799 2.181728 7.230014 1.095633 6.713794 5.580574 5.731569 6.739269 8.438395 7.634771 7.821597 8.316751 4.874603 4.340604 8.111693 4.350081 5.911367 2.516338 8.764946 2.514733 7.843070 0.000000 0.3017439 0.2545242 0.1760820 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= 266 267 267 268 269 MxSgAt= 42 MxSgA2= 42. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83994 LenC2= 14775 LenP2D= 47649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.39D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 264 265 266 266 267 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1072.00683238965 -1071.92679441483 0.080037974820 -1072.26029121867 -0.333496803843 -1072.32116915471 -0.060877936033 -1072.43968552241 -0.118516367701 -1072.44997006232 -0.010284539908 -1072.45054059730 -0.000570534982 -1072.45064738249 -0.000106785189 -1072.45066156247 -0.000014179978 -1072.45067863372 -0.000017071257 -1072.45068424701 -0.000005613288 -1072.45068162014 0.000002626871 -1072.45068492291 -0.000003302773 -1072.45068500256 -0.000000079645 -1072.45068500462 -0.000000002063 -1072.45068500472 -0.000000000095 -1072.45068500476 -0.000000000042 -1072.45068500481 -0.000000000050 -1072.45068500 18 1.068402504034e+03 -6.770502671700e+03 2.494922646258e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.79312070e-04 -2.44706863e+00 -5.78868659e-06 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005454860 -0.002843740 0.003971566 -0.005459562 -0.002841832 -0.003972486 -0.031155493 0.061257136 0.016073682 0.031140699 0.061265080 -0.016074592 -0.002808036 -0.006442138 0.005261459 0.002807039 -0.006440572 -0.005261546 0.006890379 -0.009262214 -0.015711517 -0.006887956 -0.009263397 0.015711501 0.003868128 0.004228459 -0.003227949 -0.003868924 0.004229823 0.003227716 0.003941548 0.004921104 -0.016312512 -0.003950663 0.004924317 0.016311881 0.017972683 -0.034643013 -0.012177489 -0.017945380 -0.034657192 0.012180670 0.002397204 -0.001038990 -0.006682242 -0.002397465 -0.001038774 0.006682563 -0.001550605 0.007961650 0.008324441 0.001548883 0.007962677 -0.008324971 0.000888334 -0.007941802 -0.005991468 -0.000886474 -0.007942337 0.005991079 -0.005644303 -0.000002463 0.007788227 0.005644239 -0.000002435 -0.007788096 -0.005601595 -0.009288568 0.003458694 0.005603205 -0.009287270 -0.003458734 -0.000110591 0.000561966 0.004136572 -0.003751269 0.000495344 0.002726812 0.000110227 0.000562356 -0.004135736 0.003750567 0.000496253 -0.002727540 -0.000075068 0.001116782 0.003846802 -0.003241512 -0.001265936 0.004920972 0.000075171 0.001117821 -0.003849429 0.003240326 -0.001265836 -0.004918638 0.001201019 -0.000160344 -0.002874908 -0.001201252 -0.000160650 0.002874888 -0.000284226 -0.000216132 -0.001058854 0.000284589 -0.000216086 0.001059044 0.000519804 -0.003750516 -0.002396670 -0.000519181 -0.003750856 0.002396925 -0.002683915 0.000171397 0.003425209 0.002683883 0.000171917 -0.003425300 -0.002505041 -0.003860698 0.001257089 0.002505724 -0.003860293 -0.001257116 0.061265080 0.011398817 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1072.46776535615 -1072.46777839535 -0.000013039200 -1072.46777966974 -0.000001274388 -1072.46794785878 -0.000168189038 -1072.46795134672 -0.000003487939 -1072.46794699574 0.000004350981 -1072.46795271545 -0.000005719713 -1072.46795289103 -0.000000175582 -1072.46795289258 -0.000000001551 -1072.46795289281 -0.000000000229 -1072.46795289281 0.000000000006 -1072.46795289288 -0.000000000073 -1072.46795289 12 1.067208436980e+03 -6.720079753538e+03 2.470376901613e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 250474 IEndB= 250474 NGot= 402653184 MDV= 402495803 LenX= 402495803 LenY= 402419186 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. (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 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 V -18.810651 -18.810650 -18.765698 -18.765696 -10.033883 -10.033870 -9.997155 -9.997105 -9.932650 -9.932645 -9.923647 -9.923644 -9.922570 -9.922564 -9.920617 -9.920613 -9.920073 -9.920071 -9.919763 -9.919762 -9.919096 -9.919095 -9.917393 -9.917388 -1.016804 -1.005737 -0.951748 -0.941748 -0.799943 -0.790457 -0.753364 -0.741925 -0.718881 -0.704697 -0.689225 -0.687199 -0.666067 -0.635343 -0.586664 -0.580780 -0.565767 -0.555529 -0.551293 -0.536231 -0.510619 -0.500570 -0.488612 -0.480231 -0.476417 -0.444767 -0.438982 -0.427899 -0.415807 -0.415026 -0.414654 -0.408137 -0.402906 -0.396782 -0.393551 -0.387570 -0.386515 -0.376115 -0.373150 -0.365321 -0.361010 -0.358968 -0.349632 -0.337042 -0.332357 -0.329925 -0.324763 -0.324111 -0.317369 -0.312721 -0.305859 -0.303246 -0.298386 -0.271964 -0.258883 -0.245130 -0.239269 -0.236176 -0.231890 -0.230627 -0.230175 -0.059637 -0.056944 -0.056892 -0.049201 -0.049093 -0.045051 0.024210 0.048986 0.069498 0.071773 0.073015 0.082487 0.087082 0.092391 0.103007 0.104037 0.107975 0.113490 0.115462 0.121731 0.123220 0.123660 0.125741 0.129023 0.134262 0.141076 0.143246 0.145320 0.155834 0.165460 0.177051 0.183075 0.186730 0.191147 0.195003 0.202805 0.209203 0.210832 0.219813 0.228489 0.233789 0.244162 0.251951 0.254407 0.254787 0.261601 0.263722 0.270052 0.270443 0.274697 0.283990 0.287580 0.290768 0.295173 0.309356 0.310227 0.319616 0.326300 0.330647 0.331049 0.334890 0.342426 0.347072 0.350788 0.358456 0.361734 0.363751 0.367380 0.368816 0.384896 0.391956 0.395038 0.397060 0.398873 0.412526 0.419427 0.426802 0.429472 0.432913 0.435366 0.440353 0.445382 0.450182 0.454383 0.466257 0.470907 0.473787 0.484238 0.492742 0.498172 0.512038 0.521373 0.527608 0.529189 0.537651 0.546871 0.549797 0.583774 0.596171 0.603973 0.608651 0.612593 0.633983 0.641643 0.647385 0.647740 0.657527 0.692281 0.693958 0.700427 0.702533 0.714102 0.716783 0.728724 0.768785 0.788205 0.798634 0.805597 0.806758 0.845665 0.851768 0.857770 0.892187 0.895985 0.901251 0.905703 0.920203 0.934700 0.937866 0.955305 0.962795 0.966648 0.985246 1.007824 1.013898 1.022158 1.038528 1.044063 1.052174 1.063186 1.111524 1.123612 1.124912 1.131927 1.133872 1.154477 1.155997 1.179035 1.204719 1.213261 1.235437 1.258439 1.274528 1.276884 1.310756 1.316952 1.334291 1.376956 1.399437 1.432900 1.440222 1.515407 1.525120 1.628275 1.712789 1.782564 1.849703 22.283623 22.363628 22.405861 22.439475 22.508703 22.541903 22.549259 22.561843 22.570798 22.573128 22.609152 22.641739 22.652324 22.657127 22.674714 22.684346 22.700594 22.713839 22.777890 22.778435 41.505472 41.547168 41.558569 41.582367 29.114835 29.115066 29.116486 29.116936 15.956092 15.957560 15.959350 15.958096 15.953524 15.953985 15.955365 15.955625 15.955322 15.955952 15.953642 15.954129 15.955322 15.955609 15.955856 15.956018 15.955605 15.955727 15.953985 15.954572 2.392435 2.523742 2.675621 2.771072 1.526411 1.509539 1.639626 1.479807 1.550319 1.637539 1.603474 1.616357 1.709506 1.694034 1.497143 1.471845 1.509477 1.533262 1.509952 1.696083 1.881106 1.561616 1.064008 1.209595 1.129947 1.315761 1.092905 1.437584 1.481063 1.370018 1.342239 1.750255 1.604852 1.466124 1.434269 1.212834 1.238333 1.519060 1.392384 1.856294 1.517204 1.819697 1.417585 1.075207 1.170995 1.528348 1.523310 1.733581 1.374977 1.442842 1.581717 1.877933 1.774579 2.322321 2.077006 1.293277 1.382874 1.456982 1.543688 2.004286 2.203660 1.515275 1.472661 1.495088 2.164249 2.178045 1.437404 2.085971 2.169025 1.230379 1.467963 1.404807 1.672050 1.420692 1.548558 1.410279 1.739248 1.498577 1.367027 1.361660 1.321957 1.296283 1.186603 1.397803 1.386109 1.270938 1.824582 1.322144 1.367404 1.466485 1.383113 1.598580 1.122867 1.019011 1.551012 1.464492 1.223224 1.713606 1.589594 1.146732 1.473421 1.283487 1.293012 1.423195 1.484739 1.891683 1.468630 1.922608 1.400632 1.400092 1.581346 1.662152 2.375782 1.425295 1.463612 1.541386 1.974344 1.486283 2.015322 2.025654 1.628947 1.837089 2.014956 1.673887 1.906063 1.597913 2.191884 1.773781 1.581267 1.594492 2.243771 2.074950 2.102743 2.074261 2.049749 1.913061 1.729631 1.704701 1.879312 2.068931 1.835935 1.608543 1.876917 2.191765 2.108649 1.970208 2.398538 2.053106 2.273268 2.842838 1.937361 2.754616 1.876465 1.833764 1.868338 1.837339 2.593148 2.212693 2.122413 2.224308 3.126616 3.196378 2.069628 2.147524 1.945379 1.992388 2.194027 1.956211 2.308887 2.641768 2.146112 2.462412 2.291376 2.482070 2.453344 2.620458 2.583156 2.331358 2.626038 2.561927 2.722623 2.669291 2.652423 2.650821 2.811773 2.953344 2.955919 2.902259 2.915886 2.845955 2.904421 3.005694 2.997269 2.937758 3.020942 3.006201 2.988899 3.070713 2.848315 2.965073 3.085240 2.990024 2.714184 2.700215 2.648463 2.736486 2.902691 2.794292 2.928306 2.756456 2.620193 2.799824 3.085617 2.785788 2.982999 2.992377 2.898091 3.215091 2.824158 3.092600 3.307304 2.861890 3.004058 2.973640 5.025231 5.177852 5.396666 5.596057 57.411770 57.405001 57.406196 57.404772 57.418162 57.406513 57.406008 57.408561 57.407352 57.402685 57.401915 57.386795 57.388196 57.379732 57.397305 57.390721 57.401870 57.399268 57.385607 57.384399 105.848456 105.842225 105.843446 105.838015 1.067208436980D+03 PT8903.200S 2018-04-15T22:09:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.283161 -0.283163 -0.156570 -0.156569 0.175996 0.176002 -0.519655 -0.519654 0.360997 0.361002 -0.558136 -0.558135 0.161702 0.161701 -0.382407 -0.382409 -0.382837 -0.382837 -0.253332 -0.253332 -0.246001 -0.246002 -0.243387 -0.243387 0.253868 0.272124 0.253866 0.272125 0.264684 0.282008 0.264688 0.282001 0.272360 0.272360 0.280182 0.280181 0.232985 0.232986 0.233286 0.233287 0.235291 0.235292 0.00000 -10.03387 -9.99716 -9.99710 -9.93265 -9.93265 -9.92365 -9.92364 -9.92257 -9.92256 -9.92062 -9.92061 -9.92007 -9.92007 -9.91976 -9.91976 -9.91910 -9.91909 -9.91739 -9.91739 -1.01680 -1.00574 -0.95175 -0.94175 -0.79994 -0.79046 -0.75336 -0.74193 -0.71888 -0.70470 -0.68922 -0.68720 -0.66607 -0.63534 -0.58666 -0.58078 -0.56577 -0.55553 -0.55129 -0.53623 -0.51062 -0.50057 -0.48861 -0.48023 -0.47642 -0.44477 -0.43898 -0.42790 -0.41581 -0.41503 -0.41465 -0.40814 -0.40291 -0.39678 -0.39355 -0.38757 -0.38651 -0.37611 -0.37315 -0.36532 -0.36101 -0.35897 -0.34963 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0.64739 0.64774 0.65753 0.69228 0.69396 0.70043 0.70253 0.71410 0.71678 0.72872 0.76879 0.78820 0.79863 0.80560 0.80676 0.84567 0.85177 0.85777 0.89219 0.89599 0.90125 0.90570 0.92020 0.93470 0.93787 0.95530 0.96280 0.96665 0.98525 1.00782 1.01390 1.02216 1.03853 1.04406 1.05217 1.06319 1.11152 1.12361 1.12491 1.13193 1.13387 1.15448 1.15600 1.17904 1.20472 1.21326 1.23544 1.25844 1.27453 1.27688 1.31076 1.31695 1.33429 1.37696 1.39944 1.43290 1.44022 1.51541 1.52512 1.62828 1.71279 1.78256 1.84970 22.28362 22.36363 22.40586 22.43947 22.50870 22.54190 22.54926 22.56184 22.57080 22.57313 22.60915 22.64174 22.65232 22.65713 22.67471 22.68435 22.70059 22.71384 22.77789 22.77844 41.50547 41.54717 41.55857 41.58237 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 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5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 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 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 41 H 1S 2S 42 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 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 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|41 H 1S|2S|42 H 1S|2S 1.13243 0.85920 0.94674 0.93941 1.21723 1.01204 1.17552 0.42134 0.21332 0.36908 1.13243 0.85920 0.94674 0.93941 1.21726 1.01200 1.17552 0.42137 0.21328 0.36908 1.13254 0.85912 0.98177 0.84346 1.01883 1.06812 1.28761 0.33074 0.24597 0.41453 1.13254 0.85912 0.98177 0.84346 1.01883 1.06812 1.28761 0.33076 0.24595 0.41453 1.17454 0.81363 0.73831 0.61557 0.84945 0.76362 0.87090 0.01346 -0.02258 0.00096 1.17454 0.81363 0.73831 0.61558 0.84948 0.76360 0.87090 0.01347 -0.02258 0.00097 1.17425 0.81412 0.72025 0.68873 0.95130 0.87751 0.84906 0.24289 0.09445 0.11925 1.17425 0.81412 0.72025 0.68873 0.95130 0.87750 0.84906 0.24290 0.09444 0.11925 1.17436 0.81384 0.74946 0.43964 0.82517 0.89113 0.87874 0.07684 -0.14747 -0.05274 1.17436 0.81384 0.74946 0.43964 0.82518 0.89113 0.87873 0.07681 -0.14745 -0.05274 1.17422 0.81421 0.72604 0.65633 0.94546 0.87134 0.88021 0.23205 0.09300 0.14720 1.17422 0.81421 0.72604 0.65634 0.94547 0.87133 0.88021 0.23207 0.09298 0.14721 1.17471 0.81388 0.80763 0.26330 0.74306 0.81557 0.85726 0.13842 0.05585 0.15060 1.17471 0.81388 0.80763 0.26330 0.74304 0.81559 0.85726 0.13844 0.05584 0.15060 1.17437 0.81395 0.75245 0.55043 0.82743 0.90086 0.88820 0.18967 0.02906 0.23601 1.17437 0.81395 0.75245 0.55043 0.82744 0.90085 0.88820 0.18965 0.02908 0.23600 1.17438 0.81398 0.75112 0.56777 0.81416 0.93678 0.86318 0.15522 0.14633 0.16535 1.17438 0.81398 0.75112 0.56777 0.81417 0.93677 0.86318 0.15520 0.14635 0.16535 1.17440 0.81411 0.75372 0.53449 0.81412 0.92024 0.87283 0.13919 0.14943 0.07613 1.17440 0.81411 0.75372 0.53449 0.81414 0.92023 0.87283 0.13918 0.14945 0.07613 1.17441 0.81412 0.75405 0.53782 0.82297 0.89957 0.88294 0.20226 -0.02771 0.17723 1.17441 0.81412 0.75405 0.53782 0.82298 0.89956 0.88294 0.20224 -0.02769 0.17724 1.17442 0.81415 0.75578 0.54033 0.81945 0.91642 0.86547 0.18571 0.09767 0.07082 1.17442 0.81415 0.75578 0.54033 0.81947 0.91640 0.86547 0.18571 0.09767 0.07082 0.51368 0.23343 0.51357 0.21779 0.51368 0.23343 0.51357 0.21779 0.50807 0.22709 0.50334 0.20671 0.50807 0.22709 0.50334 0.20671 0.51652 0.22646 0.51652 0.22646 0.51223 0.21016 0.51223 0.21016 0.51575 0.25366 0.51575 0.25366 0.51560 0.25384 0.51560 0.25384 0.51545 0.25141 0.51545 0.25141 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.286295 -0.286294 -0.182683 -0.182683 0.182121 0.182116 -0.531808 -0.531808 0.351032 0.351031 -0.540060 -0.540060 0.179713 0.179713 -0.362413 -0.362411 -0.388282 -0.388283 -0.248680 -0.248681 -0.237649 -0.237649 -0.240231 -0.240230 0.252894 0.268645 0.252895 0.268645 0.264837 0.289948 0.264837 0.289949 0.257016 0.257016 0.277610 0.277610 0.230594 0.230594 0.230561 0.230561 0.233133 0.233132 0.00000 2.29980711e-04 -2.87458174e+00 -6.75000812e-06 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0006 -7.3065 0.0000 7.3065 -144.3828 -157.9527 -123.4935 0.0012 -1.3672 -0.0001 -2.4398 -16.0097 18.4495 0.0012 -1.3672 -0.0001 0.0154 -161.6006 0.0017 0.0040 -57.7811 -0.0034 -0.0015 21.7919 0.0039 23.4218 -3435.4994 -4480.5599 -1308.9860 0.0424 151.8177 0.0447 0.0108 233.9441 0.0155 -1312.1698 -665.1052 -861.8329 0.0018 58.1908 0.0157 0 -1072.4679529 3.888E-9 3.041E-5 -1.8139115,-11.9028044,13.7167159,0.000887,-1.0165067,-0.000108 C01 [X(C20H18O4)] 0.00023 -2.8745817 -0.0000068 @ 0.000028688 -0.000097255 0.000027135 -0.000028509 -0.000097389 -0.000027187 0.000028397 -0.000031303 -0.000027051 -0.000028009 -0.000031508 0.000027114 -0.000001582 -0.000038441 0.000080654 0.000001601 -0.000038523 -0.000080623 -0.000067189 0.000021347 -0.000042520 0.000067088 0.000021342 0.000042488 -0.000037905 0.000038255 -0.000021470 0.000037970 0.000038229 0.000021491 -0.000012020 0.000012215 0.000016265 0.000012496 0.000012076 -0.000016133 -0.000062931 0.000108786 -0.000066111 0.000061977 0.000109394 0.000066009 -0.000000436 -0.000011928 -0.000010014 0.000000466 -0.000011963 0.000010013 -0.000008316 -0.000027273 0.000010392 0.000008289 -0.000027298 -0.000010383 -0.000010943 -0.000006711 0.000004685 0.000010933 -0.000006695 -0.000004685 0.000003318 -0.000003789 -0.000005069 -0.000003312 -0.000003794 0.000005058 0.000004099 0.000004280 -0.000012180 -0.000004086 0.000004297 0.000012180 0.000034088 0.000036427 -0.000003923 0.000013965 -0.000004230 0.000013856 -0.000034070 0.000036445 0.000003911 -0.000013963 -0.000004251 -0.000013835 0.000005159 0.000007712 0.000011438 0.000007210 -0.000010917 0.000007928 -0.000005243 0.000007663 -0.000011384 -0.000007247 -0.000010886 -0.000008048 -0.000000449 -0.000005432 0.000017432 0.000000446 -0.000005443 -0.000017444 -0.000010235 0.000006783 -0.000013351 0.000010244 0.000006799 0.000013359 0.000003327 -0.000000785 0.000003632 -0.000003323 -0.000000785 -0.000003636 -0.000007637 -0.000001206 -0.000009042 0.000007646 -0.000001195 0.000009047 0.000002192 0.000003473 -0.000008196 -0.000002191 0.000003475 0.000008196 304.2115999999998 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,11,12,7,8,9,10,13,14,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:42OOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s5;s6;s7;s8;s1s3s11;s2s4s12;s9;s10;s9;s10;s15;s16;s17;s18;s19s21;s20s22;s7;s7;s8;s8;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2079 CBGUSER 000287005 EM64L-G09RevD.01 15-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C20H18O4)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 304.2115999999998 0 1 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,11,12,7,8,9,10,13,14,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:42OOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s5;s6;s7;s8;s1s3s11;s2s4s12;s9;s10;s9;s10;s15;s16;s17;s18;s19s21;s20s22;s7;s7;s8;s8;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28585.inp" -scrdir="/scratch/" chk=000287005-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 000287005 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000205 0.000067 0.050254 0.021293 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.009356e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2110.0264977612 276 648 276 85 85 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 42 42 42 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,11,12,7,8,9,10,13,14,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:42OOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s5;s6;s7;s8;s1s3s11;s2s4s12;s9;s10;s9;s10;s15;s16;s17;s18;s19s21;s20s22;s7;s7;s8;s8;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.834473 0.000000 2.315868 4.063104 0.000000 4.063091 2.315868 4.269767 0.000000 1.499317 2.459299 3.583184 4.421314 0.000000 2.459298 1.499317 4.421320 3.583183 1.594733 0.000000 2.426374 2.853449 3.647147 4.790943 1.568342 2.628939 0.000000 2.853451 2.426374 4.790952 3.647146 2.628941 1.568342 3.999964 0.000000 2.442391 3.853013 4.592621 5.822635 1.529988 2.606985 2.587687 3.216575 0.000000 3.853011 2.442392 5.822640 4.592628 2.606983 1.529988 3.216570 2.587686 3.146899 0.000000 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7.181472 8.424499 3.443436 5.572343 3.445258 7.384057 2.181974 6.111778 2.181728 7.799808 1.095633 7.230016 5.731568 6.739286 6.713819 5.580576 7.821571 8.316755 8.438393 7.634747 4.340603 4.874598 4.350081 8.111707 2.516338 5.911356 2.514734 8.764958 0.000000 7.690705 6.093758 9.622975 7.992918 6.277256 5.471526 6.399568 6.250605 6.288413 3.941587 7.696025 7.427112 8.424499 7.181479 5.572345 3.443435 7.384045 3.445257 6.111782 2.181975 7.799799 2.181728 7.230015 1.095633 6.713794 5.580574 5.731569 6.739269 8.438394 7.634771 7.821597 8.316751 4.874604 4.340604 8.111694 4.350081 5.911368 2.516338 8.764947 2.514733 7.843070 0.000000 C20H18O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.2115999999998 AuxInfo=1/0/N:23,24,19,21,20,22,15,17,16,18,11,12,7,8,9,10,13,14,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,21.1,22.1/rA:42OOO1O1CCCCC3C3CCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s1;s2s5;s5;s6;s5;s6;s7;s8;s1s3s11;s2s4s12;s9;s10;s9;s10;s15;s16;s17;s18;s19s21;s20s22;s7;s7;s8;s8;s11;s11;s12;s12;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3017439 0.2545242 0.1760820 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16290 NPrTT= 83994 LenC2= 14775 LenP2D= 47649. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 8.39D-04 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 265 265 266 266 267 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1072.02937584572 -1071.84216567137 0.187210174352 -1072.25624486932 -0.414079197953 -1072.25644537722 -0.000200507892 -1072.39997099183 -0.143525614616 -1072.46670649562 -0.066735503791 -1072.46765791008 -0.000951414453 -1072.46792409113 -0.000266181052 -1072.46795748304 -0.000033391908 -1072.46797278954 -0.000015306506 -1072.46797115622 0.000001633323 -1072.46797275377 -0.000001597553 -1072.46797894940 -0.000006195622 -1072.46797947618 -0.000000526783 -1072.46797949350 -0.000000017322 -1072.46797949391 -0.000000000410 -1072.46797949395 -0.000000000040 -1072.46797949400 -0.000000000055 -1072.46797949 18 1.067208191095e+03 -6.720079610262e+03 2.470376941911e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 250930 IEndB= 250930 NGot= 402653184 MDV= 402495347 LenX= 402495347 LenY= 402418730 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652484 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= 820000000 NMat= 129 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= 129 NMatS0= 129 NMatT0= 0 NMatD0= 129 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.62D-14 1.00D-09 XBig12= 4.52D+02 7.55D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.62D-14 1.00D-09 XBig12= 1.21D+02 1.50D+00. 126 vectors produced by pass 2 Test12= 1.62D-14 1.00D-09 XBig12= 6.56D-01 6.36D-02. 126 vectors produced by pass 3 Test12= 1.62D-14 1.00D-09 XBig12= 3.36D-04 1.43D-03. 90 vectors produced by pass 4 Test12= 1.62D-14 1.00D-09 XBig12= 7.02D-08 1.80D-05. 12 vectors produced by pass 5 Test12= 1.62D-14 1.00D-09 XBig12= 8.82D-12 2.07D-07. 3 vectors produced by pass 6 Test12= 1.62D-14 1.00D-09 XBig12= 3.88D-15 5.51D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 609 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 212.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 261.319 0.000 206.840 0.000 -33.429 168.781 495.647 0.001 359.299 0.000 -103.625 321.242 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9068S 2018-04-15T22:47:40.000+02:00 -18.81064 -18.81064 -18.76570 -18.76569 -10.03387 -10.03386 -9.99715 -9.99710 -9.93266 -9.93266 -9.92364 -9.92364 -9.92257 -9.92256 -9.92063 -9.92062 -9.92008 -9.92008 -9.91977 -9.91977 -9.91910 -9.91910 -9.91741 -9.91740 -1.01680 -1.00573 -0.95174 -0.94174 -0.79995 -0.79046 -0.75336 -0.74192 -0.71888 -0.70470 -0.68923 -0.68721 -0.66607 -0.63534 -0.58666 -0.58078 -0.56577 -0.55553 -0.55130 -0.53623 -0.51061 -0.50057 -0.48861 -0.48022 -0.47642 -0.44476 -0.43898 -0.42790 -0.41581 -0.41503 -0.41466 -0.40814 -0.40290 -0.39678 -0.39355 -0.38758 -0.38652 -0.37611 -0.37315 -0.36532 -0.36100 -0.35896 -0.34963 -0.33705 -0.33236 -0.32992 -0.32476 -0.32411 -0.31737 -0.31272 -0.30586 -0.30324 -0.29838 -0.27196 -0.25888 -0.24513 -0.23928 -0.23618 -0.23189 -0.23063 -0.23017 -0.05965 -0.05694 -0.05689 -0.04920 -0.04908 -0.04506 0.02422 0.04899 0.06949 0.07177 0.07301 0.08249 0.08709 0.09239 0.10302 0.10403 0.10797 0.11348 0.11546 0.12173 0.12322 0.12367 0.12574 0.12902 0.13426 0.14108 0.14325 0.14531 0.15584 0.16546 0.17706 0.18308 0.18673 0.19114 0.19499 0.20280 0.20919 0.21082 0.21981 0.22850 0.23378 0.24416 0.25195 0.25439 0.25477 0.26157 0.26370 0.27001 0.27044 0.27471 0.28400 0.28758 0.29076 0.29516 0.30935 0.31023 0.31964 0.32628 0.33064 0.33105 0.33488 0.34242 0.34710 0.35078 0.35848 0.36173 0.36375 0.36739 0.36885 0.38488 0.39195 0.39505 0.39705 0.39887 0.41250 0.41942 0.42680 0.42947 0.43287 0.43535 0.44036 0.44537 0.45017 0.45434 0.46620 0.47089 0.47378 0.48423 0.49272 0.49817 0.51204 0.52136 0.52763 0.52917 0.53762 0.54685 0.54978 0.58378 0.59612 0.60396 0.60865 0.61258 0.63398 0.64163 0.64741 0.64774 0.65754 0.69229 0.69395 0.70042 0.70253 0.71409 0.71677 0.72865 0.76877 0.78821 0.79868 0.80559 0.80671 0.84570 0.85182 0.85777 0.89218 0.89599 0.90124 0.90569 0.92022 0.93471 0.93784 0.95532 0.96280 0.96665 0.98528 1.00785 1.01390 1.02209 1.03853 1.04406 1.05216 1.06318 1.11152 1.12363 1.12493 1.13192 1.13388 1.15445 1.15601 1.17905 1.20473 1.21327 1.23545 1.25846 1.27453 1.27689 1.31073 1.31694 1.33428 1.37694 1.39941 1.43292 1.44022 1.51541 1.52513 1.62826 1.71278 1.78260 1.84971 22.28362 22.36362 22.40587 22.43948 22.50870 22.54190 22.54925 22.56184 22.57080 22.57313 22.60915 22.64173 22.65232 22.65713 22.67471 22.68434 22.70059 22.71384 22.77788 22.77843 41.50548 41.54717 41.55858 41.58238 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.286328 -0.286326 -0.182729 -0.182729 0.182172 0.182169 -0.531842 -0.531843 0.350764 0.350762 -0.540247 -0.540246 0.179924 0.179924 -0.362225 -0.362222 -0.388264 -0.388264 -0.248753 -0.248754 -0.237577 -0.237577 -0.240166 -0.240167 0.252886 0.268661 0.252887 0.268660 0.264861 0.289980 0.264861 0.289981 0.256964 0.256964 0.277653 0.277653 0.230603 0.230603 0.230549 0.230549 0.233114 0.233114 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O O C C C C C C C C C C C C C C C C C C C C -0.286328 -0.286326 -0.182729 -0.182729 0.182172 0.182169 -0.010295 -0.010295 0.350764 0.350762 0.014594 0.014595 0.179924 0.179924 -0.105260 -0.105258 -0.110612 -0.110611 -0.018150 -0.018151 -0.007028 -0.007028 -0.007052 -0.007053 0.00000 2.87494785e+00 5.89641356e-06 2.06063951e-06 2.61319388e+02 1.84857392e-04 2.06839696e+02 1.36589848e-04 -3.34290328e+01 1.68781198e+02 0.0003 0.0005 0.0012 3.4830 7.2563 8.1290 27.3708 53.9998 56.9581 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.3620 53.9848 56.9494 61.7011 62.2274 90.9827 96.5408 129.2982 143.6354 165.5047 169.4075 226.7599 242.3652 275.0379 275.1885 290.3904 309.1037 334.2824 359.5725 386.5680 406.7695 411.5892 486.7419 502.8153 505.5103 509.5063 516.2086 543.1877 607.7577 612.9477 616.3582 626.7802 640.5142 662.2929 678.1239 711.2381 714.3309 720.9411 765.0325 766.9711 779.9886 785.9421 827.5351 845.9407 848.3305 862.2416 862.4626 900.3843 932.2755 934.2081 939.3647 974.5615 983.8331 983.9511 987.4850 990.7193 991.0476 1001.2270 1001.7141 1017.9892 1024.5962 1031.3143 1036.3982 1053.2457 1057.4109 1078.6729 1086.0496 1089.4551 1109.1005 1126.4028 1163.8601 1174.6737 1174.7035 1183.4937 1195.8331 1196.7815 1218.3728 1221.1949 1239.7708 1240.1428 1289.6928 1290.5427 1309.4177 1310.4701 1323.6258 1324.8167 1378.2559 1378.7317 1434.0188 1434.3855 1440.6561 1440.6952 1475.7461 1477.0012 1482.2328 1486.0169 1588.6605 1588.8450 1612.1666 1612.2652 1706.8090 1718.7768 3030.7725 3031.1337 3036.5705 3037.1481 3092.4331 3092.5114 3107.0397 3107.4759 3126.7519 3126.8038 3135.0414 3135.1041 3147.1651 3147.4217 3159.6239 3159.6845 3170.5943 3170.6006 5.8765 5.9017 4.1637 6.7124 10.6989 3.8688 5.1566 3.1789 3.0572 2.9750 4.1124 2.6089 5.0924 7.8925 5.1771 2.8897 6.8784 7.8875 6.1778 6.4473 2.8887 2.9030 3.8917 4.1178 4.2295 2.7816 3.0288 3.7488 4.0020 6.6052 5.1542 6.9777 6.5433 5.5634 5.3990 2.0045 1.6494 3.1147 1.9716 3.0493 2.4026 2.1478 5.3535 2.9884 2.8106 1.2495 1.2410 2.1065 2.4603 1.4718 2.3637 4.6056 1.4984 2.8799 1.7626 4.3216 4.3605 1.3325 1.3201 2.3026 2.6843 2.3316 2.0476 2.1848 2.8712 2.3677 1.8826 1.9796 4.2460 4.1036 1.3016 1.0538 1.0521 1.5524 1.1193 1.1224 1.3262 1.5228 2.8044 3.1027 1.3968 1.4094 1.3584 1.4362 1.3360 1.3416 7.8616 8.1795 2.2192 2.2187 1.0815 1.0780 1.2151 1.0916 2.2019 1.8347 6.0700 6.0877 5.9910 5.9758 12.6704 12.6966 1.0595 1.0595 1.0640 1.0640 1.1014 1.1013 1.1036 1.1035 1.0849 1.0849 1.0883 1.0884 1.0934 1.0936 1.0963 1.0961 1.0995 1.0995 0.0026 0.0101 0.0080 0.0151 0.0244 0.0189 0.0283 0.0313 0.0372 0.0480 0.0695 0.0790 0.1762 0.3518 0.2310 0.1436 0.3872 0.5193 0.4706 0.5677 0.2816 0.2897 0.5432 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