Gaussian 09 GINC-KIMIK2069 CBGUSER 000030289 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 284.1821999999998 0 1 AuxInfo=1/0/N:22,13,14,18,8,9,21,15,19,20,7,10,12,17,16,11,5,6,2,3,4,1/E:(2,3)(5,6)(20,21)/CRV:7.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:46OO1O1O1NNCCCCC3C3CCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s1s7;s1;s11;s8;s9;;s2s12s15;s6s11;s15;s12;s17;s19s20;s18;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s18;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12148.inp" -scrdir="/scratch/" chk=000030289.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000030289 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 16 16 16 16 14 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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 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 R46 1 1 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 15 17 18 18 18 19 19 20 20 21 22 22 22 10 11 16 6 6 7 8 9 17 10 23 24 13 25 26 14 27 28 29 30 12 17 16 19 31 32 33 34 35 36 16 18 37 38 20 22 39 40 21 41 21 42 43 44 45 46 1.4247 1.3656 1.229 1.2537 1.2537 1.4554 1.465 1.4649 1.4223 1.5204 1.0979 1.0987 1.5193 1.095 1.0979 1.5193 1.0958 1.0959 1.0948 1.0958 1.3949 1.3949 1.4927 1.3948 1.0934 1.0935 1.097 1.0956 1.0941 1.0959 1.5213 1.5286 1.0957 1.0958 1.3949 1.5201 1.0967 1.0964 1.3948 1.0863 1.395 1.0872 1.0861 1.0947 1.0946 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A81 A82 10 7 7 8 3 3 4 5 5 5 10 10 23 5 5 5 13 13 25 5 5 5 14 14 27 1 1 1 7 7 29 1 1 12 11 11 16 8 8 8 31 31 32 9 9 9 34 34 35 16 16 16 18 18 37 2 2 12 6 6 11 15 15 15 22 22 39 12 12 21 17 17 21 19 19 20 18 18 18 44 44 45 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 11 8 9 9 4 17 17 10 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 7 29 30 29 30 30 12 17 17 16 19 19 31 32 33 32 33 33 34 35 36 35 36 36 18 37 38 37 38 38 12 15 15 11 20 20 22 39 40 39 40 40 21 41 41 21 42 42 20 43 43 44 45 46 45 46 46 116.9126 110.7187 110.7136 110.1776 122.2138 118.8907 118.8955 110.6672 113.1115 111.0228 109.1696 106.807 105.763 111.1801 112.1122 109.1965 110.7444 109.0632 104.2756 111.1826 114.1062 109.2837 110.6609 105.6345 105.4585 108.737 108.3777 110.2036 111.5719 110.0051 107.9295 119.8043 120.1986 119.9971 121.0132 120.0046 118.9822 113.6759 113.3938 108.4304 109.0786 105.9138 105.775 111.7147 112.6349 109.5191 108.8881 107.2086 106.6085 112.2012 108.0225 109.3163 110.1972 108.346 108.7 119.2226 122.0735 118.7039 120.8656 119.14 119.9945 111.5084 109.8157 110.0028 109.5113 109.1407 106.7417 120.0031 121.7777 118.2112 120.0034 120.8351 119.1614 119.9974 120.0228 119.9794 111.0133 110.9866 110.2554 108.3203 108.0631 108.0962 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 3 3 4 4 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 1 1 17 17 1 1 12 12 11 11 19 19 11 11 16 16 18 18 37 37 38 38 16 16 16 37 37 37 38 38 38 6 6 11 11 15 15 15 39 39 39 40 40 40 12 12 41 41 17 17 42 42 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 10 10 10 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 17 17 17 17 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 17 17 17 17 16 16 16 16 19 19 19 19 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 7 29 30 12 17 10 23 24 10 23 24 13 25 26 13 25 26 14 27 28 14 27 28 11 20 11 20 1 29 30 1 29 30 1 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 16 19 16 19 6 20 6 20 2 15 2 15 21 41 21 41 2 12 2 12 2 12 22 39 40 22 39 40 22 39 40 21 42 21 42 44 45 46 44 45 46 44 45 46 20 43 20 43 19 43 19 43 179.0873 -59.4597 58.4395 89.99 -89.942 159.267 -77.8748 40.8396 -78.2333 44.6248 163.3393 62.8148 -172.6126 -57.5698 -59.9967 64.5759 179.6188 177.1866 -56.8013 60.9682 -59.999 66.0131 -176.2174 -89.9772 90.0694 90.0014 -89.9519 179.2642 59.7852 -59.9656 54.1447 -65.3343 174.9149 -59.7744 -179.2534 60.9958 -57.6699 67.6792 -175.1664 176.9896 -57.6613 59.4931 62.7934 -171.8575 -54.7031 -48.0637 74.8642 -166.6865 -175.9622 -53.0343 65.415 70.3761 -166.696 -48.2467 0.034 -179.9281 179.9662 0.0041 -0.0241 179.9288 -179.956 -0.0031 30.0672 -149.9582 -149.9703 30.0043 -0.0027 -178.952 -179.9656 1.0852 -29.4514 150.5748 92.2116 -87.7622 -149.6691 30.3571 -178.6614 -57.0884 60.1061 60.9279 -177.4991 -60.3046 -57.8819 63.6911 -179.1143 179.9544 -0.0921 0.0007 179.9542 60.469 -60.0615 -179.8084 -61.2804 178.1891 58.4423 -177.7981 61.6715 -58.0754 0.0003 -179.7629 178.9867 -0.7765 0.0007 179.764 -179.9536 -0.1903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 276 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 46 46 46 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= 82344 LenC2= 14026 LenP2D= 43155. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.54D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00085 0.00196 0.00314 0.00429 0.00483 0.00506 0.00547 0.00649 0.00740 0.00816 0.00829 0.01077 0.01476 0.01848 0.01920 0.02075 0.02137 0.02153 0.02161 0.02168 0.02283 0.02581 0.03348 0.03629 0.03921 0.04105 0.04259 0.04857 0.04873 0.05010 0.05314 0.05495 0.05530 0.05549 0.05567 0.05590 0.05623 0.05682 0.05707 0.05756 0.05779 0.06447 0.08231 0.08298 0.08819 0.09549 0.09612 0.10079 0.11195 0.12140 0.12558 0.12960 0.13217 0.13264 0.13619 0.15810 0.15902 0.15941 0.15992 0.16001 0.16002 0.16010 0.16019 0.16027 0.16055 0.16108 0.16176 0.19930 0.20250 0.21155 0.21754 0.21886 0.22044 0.22154 0.22918 0.24042 0.24225 0.24568 0.24823 0.24932 0.25099 0.25456 0.26230 0.27055 0.29193 0.29586 0.30102 0.30300 0.30447 0.30911 0.31483 0.33491 0.33553 0.33875 0.33916 0.33976 0.34040 0.34051 0.34100 0.34112 0.34151 0.34153 0.34182 0.34196 0.34249 0.34278 0.34285 0.34301 0.34352 0.34385 0.34420 0.34512 0.34599 0.35143 0.35265 0.35355 0.35945 0.36482 0.38546 0.39591 0.40480 0.40716 0.44318 0.45872 0.46205 0.47044 0.48541 0.57161 0.75383 0.81204 0.84570 0.91719 RFO step: Lambda=-8.77096860D-08. 1 2 3 0.00165947 0.00000176 0.00000000 0.00000113 0.00000023 0.00000023 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 R46 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 A81 A82 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 2.85329 2.61050 2.38713 2.44660 2.43566 2.79634 2.79839 2.80530 2.79802 2.89788 2.10019 2.08813 2.93634 2.08999 2.09110 2.91063 2.11413 2.08943 2.08238 2.08177 2.71996 2.70196 2.85458 2.68248 2.08954 2.08848 2.09027 2.08710 2.08861 2.08958 2.90014 2.91308 2.09510 2.10096 2.66680 2.91557 2.08860 2.09059 2.66498 2.06820 2.65648 2.06670 2.06691 2.09149 2.09103 2.08789 2.08314 2.01247 1.98149 2.03261 2.16218 2.04423 2.07634 1.89134 1.97037 1.92061 1.89864 1.90806 1.87412 2.02250 1.89204 1.87554 1.90765 1.90609 1.85248 1.97530 1.94995 1.87085 1.90982 1.90379 1.84895 1.85403 1.89102 1.88300 1.93117 1.95270 1.94779 2.11936 2.10141 2.05002 2.12002 2.08151 2.08122 1.93986 1.94765 1.92412 1.88584 1.88300 1.88104 1.92272 1.95756 1.92228 1.88723 1.89635 1.87598 1.97984 1.90116 1.89642 1.93368 1.90540 1.84191 2.12558 2.10550 2.05209 2.11712 2.02861 2.13734 1.95470 1.90534 1.90377 1.92698 1.92277 1.84702 2.12785 2.07958 2.07574 2.08424 2.07246 2.12647 2.08489 2.10062 2.09761 1.94254 1.94475 1.93669 1.87945 1.87859 1.87885 -2.86476 -0.78938 1.32194 1.56923 -1.74517 2.30750 -1.87145 0.22202 -1.56666 0.53758 2.63105 1.23214 -2.89955 -0.90435 -1.15497 0.99653 2.99173 2.75288 -1.36514 0.65310 -1.13015 1.03502 3.05326 -2.57183 0.55331 0.60046 -2.55759 2.99382 0.94499 -1.23874 0.84558 -1.20325 2.89621 -1.19602 3.03834 0.85461 -1.02518 1.08125 -3.11226 3.11470 -1.06206 1.02762 1.09507 -3.08169 -0.99201 -0.95828 1.14479 -3.04987 3.13797 -1.04215 1.04638 1.12264 -3.05748 -0.96895 -0.11883 2.99057 -3.09251 0.01689 0.14063 -2.98347 3.11612 -0.00798 -0.56318 2.57274 2.61061 -0.53666 -0.00032 3.13708 3.10980 -0.03599 0.18906 -2.94693 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0.00005 -0.00007 -0.00003 0.00007 -0.00006 0.00006 0.00002 -0.00009 0.00001 0.00002 -0.00004 0.00001 0.00000 -0.00002 -0.00001 0.00002 -0.00001 -0.00004 -0.00001 0.00005 0.00005 -0.00005 0.00000 0.00001 0.00004 -0.00005 0.00000 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00117 -0.00128 -0.00123 0.00054 0.00046 0.00041 0.00042 0.00046 0.00052 0.00053 0.00057 -0.00015 -0.00014 -0.00012 -0.00030 -0.00029 -0.00027 -0.00083 -0.00090 -0.00087 -0.00071 -0.00078 -0.00075 -0.00051 -0.00061 -0.00051 -0.00061 -0.00042 -0.00026 -0.00039 -0.00050 -0.00034 -0.00047 -0.00048 -0.00032 -0.00045 0.00030 0.00029 0.00032 0.00031 0.00030 0.00033 0.00027 0.00026 0.00029 -0.00023 -0.00030 -0.00030 -0.00018 -0.00025 -0.00024 -0.00017 -0.00024 -0.00023 0.00008 -0.00019 0.00014 -0.00013 -0.00008 0.00003 -0.00016 -0.00005 -0.00002 0.00007 0.00025 0.00034 0.00019 0.00013 -0.00007 -0.00013 -0.00017 -0.00026 -0.00016 -0.00025 -0.00023 -0.00032 0.00015 0.00014 0.00013 0.00009 0.00008 0.00007 0.00013 0.00013 0.00011 0.00027 0.00016 0.00017 0.00006 0.00029 0.00027 0.00028 0.00028 0.00027 0.00027 0.00029 0.00027 0.00028 -0.00007 -0.00003 -0.00001 0.00003 -0.00011 -0.00015 0.00001 -0.00003 0.00050 -0.00020 0.00007 0.00003 0.00002 -0.00004 -0.00010 -0.00006 -0.00005 -0.00012 0.00002 -0.00001 0.00001 0.00002 0.00001 0.00011 -0.00004 0.00000 0.00000 0.00000 0.00004 0.00001 -0.00003 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00003 0.00003 -0.00002 0.00001 -0.00001 0.00004 -0.00002 0.00001 0.00001 0.00001 0.00003 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00015 0.00013 0.00037 -0.00003 0.00003 0.00005 -0.00009 -0.00001 0.00009 -0.00008 -0.00002 0.00004 -0.00001 0.00000 0.00001 0.00012 -0.00005 -0.00004 -0.00003 -0.00006 -0.00002 0.00008 -0.00007 -0.00001 0.00009 -0.00009 -0.00021 -0.00016 0.00011 0.00022 0.00010 0.00006 -0.00002 -0.00002 -0.00006 0.00003 0.00003 -0.00004 0.00009 -0.00004 0.00000 -0.00003 0.00003 -0.00004 -0.00006 0.00003 -0.00002 0.00006 0.00002 0.00002 0.00007 -0.00012 -0.00006 0.00002 0.00007 0.00008 0.00000 -0.00008 -0.00019 0.00017 0.00002 -0.00002 -0.00004 0.00000 0.00004 -0.00006 0.00007 -0.00004 0.00000 0.00004 -0.00002 0.00004 -0.00002 0.00004 -0.00001 -0.00003 0.00002 -0.00004 -0.00002 0.00003 0.00001 0.00000 -0.00047 -0.00050 -0.00059 0.00001 0.00020 -0.00007 -0.00005 -0.00006 0.00047 0.00049 0.00048 0.00011 0.00005 0.00008 -0.00062 -0.00069 -0.00066 -0.00197 -0.00212 -0.00198 -0.00135 -0.00150 -0.00136 0.00049 0.00062 0.00053 0.00066 0.00010 0.00035 -0.00003 0.00002 0.00026 -0.00011 0.00002 0.00027 -0.00011 0.00106 0.00108 0.00115 0.00109 0.00112 0.00119 0.00118 0.00121 0.00127 -0.00030 -0.00039 -0.00037 -0.00018 -0.00027 -0.00025 -0.00024 -0.00033 -0.00032 0.00011 -0.00012 -0.00008 -0.00031 0.00018 0.00005 0.00037 0.00024 0.00093 0.00131 0.00115 0.00154 0.00015 0.00009 -0.00007 -0.00013 0.00018 -0.00021 0.00016 -0.00022 0.00022 -0.00016 0.00083 0.00084 0.00091 0.00077 0.00079 0.00085 0.00070 0.00072 0.00078 -0.00013 -0.00028 0.00000 -0.00015 0.00095 0.00093 0.00097 0.00098 0.00096 0.00100 0.00091 0.00088 0.00093 0.00009 -0.00002 0.00015 0.00004 -0.00017 -0.00006 -0.00001 0.00010 2.85379 2.61030 2.38720 2.44663 2.43568 2.79630 2.79828 2.80524 2.79797 2.89775 2.10020 2.08812 2.93636 2.09002 2.09111 2.91074 2.11409 2.08943 2.08237 2.08177 2.72000 2.70197 2.85455 2.68249 2.08955 2.08848 2.09028 2.08710 2.08860 2.08959 2.90017 2.91311 2.09508 2.10097 2.66679 2.91560 2.08859 2.09060 2.66499 2.06821 2.65651 2.06670 2.06692 2.09148 2.09104 2.08790 2.08299 2.01259 1.98186 2.03258 2.16221 2.04428 2.07625 1.89133 1.97046 1.92053 1.89862 1.90810 1.87411 2.02250 1.89204 1.87566 1.90759 1.90605 1.85245 1.97524 1.94993 1.87093 1.90975 1.90378 1.84904 1.85394 1.89081 1.88284 1.93127 1.95291 1.94789 2.11943 2.10139 2.05000 2.11996 2.08153 2.08125 1.93982 1.94774 1.92408 1.88583 1.88297 1.88107 1.92269 1.95750 1.92231 1.88721 1.89641 1.87600 1.97986 1.90123 1.89631 1.93362 1.90542 1.84198 2.12566 2.10551 2.05201 2.11693 2.02878 2.13736 1.95468 1.90530 1.90377 1.92702 1.92271 1.84709 2.12781 2.07958 2.07578 2.08422 2.07250 2.12645 2.08492 2.10061 2.09758 1.94257 1.94471 1.93667 1.87948 1.87860 1.87884 -2.86523 -0.78988 1.32135 1.56924 -1.74497 2.30743 -1.87150 0.22196 -1.56618 0.53807 2.63153 1.23225 -2.89950 -0.90427 -1.15559 0.99585 2.99108 2.75091 -1.36726 0.65113 -1.13150 1.03352 3.05190 -2.57133 0.55393 0.60099 -2.55694 2.99392 0.94534 -1.23877 0.84559 -1.20298 2.89609 -1.19600 3.03861 0.85450 -1.02412 1.08233 -3.11111 3.11580 -1.06094 1.02881 1.09625 -3.08049 -0.99074 -0.95858 1.14440 -3.05024 3.13779 -1.04242 1.04613 1.12239 -3.05781 -0.96927 -0.11872 2.99045 -3.09259 0.01659 0.14081 -2.98342 3.11649 -0.00774 -0.56225 2.57405 2.61176 -0.53512 -0.00018 3.13717 3.10972 -0.03612 0.18924 -2.94713 2.35159 -0.78478 -1.93322 1.21359 -3.11411 -0.97457 1.03606 1.02447 -3.11917 -1.10854 -0.99675 1.14279 -3.12976 3.14016 -0.00644 -0.01797 3.11861 1.05719 -1.04099 -3.13436 -1.06996 3.11505 1.02168 -3.10383 1.08118 -1.01220 -0.02586 3.12841 3.11998 -0.00894 0.03440 -3.11985 -3.10202 0.02692 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000015 0.006963 0.001659 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.876520e-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 R46 1 1 2 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 15 15 17 18 18 18 19 19 20 20 21 22 22 22 10 11 16 6 6 7 8 9 17 10 23 24 13 25 26 14 27 28 29 30 12 17 16 19 31 32 33 34 35 36 16 18 37 38 20 22 39 40 21 41 21 42 43 44 45 46 1.5099 1.3814 1.2632 1.2947 1.2889 1.4798 1.4808 1.4845 1.4806 1.5335 1.1114 1.105 1.5538 1.106 1.1066 1.5402 1.1187 1.1057 1.1019 1.1016 1.4393 1.4298 1.5106 1.4195 1.1057 1.1052 1.1061 1.1044 1.1052 1.1058 1.5347 1.5415 1.1087 1.1118 1.4112 1.5429 1.1052 1.1063 1.4102 1.0944 1.4057 1.0937 1.0938 1.1068 1.1065 1.1049 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A81 A82 10 7 7 8 3 3 4 5 5 5 10 10 23 5 5 5 13 13 25 5 5 5 14 14 27 1 1 1 7 7 29 1 1 12 11 11 16 8 8 8 31 31 32 9 9 9 34 34 35 16 16 16 18 18 37 2 2 12 6 6 11 15 15 15 22 22 39 12 12 21 17 17 21 19 19 20 18 18 18 44 44 45 1 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 11 8 9 9 4 17 17 10 23 24 23 24 24 13 25 26 25 26 26 14 27 28 27 28 28 7 29 30 29 30 30 12 17 17 16 19 19 31 32 33 32 33 33 34 35 36 35 36 36 18 37 38 37 38 38 12 15 15 11 20 20 22 39 40 39 40 40 21 41 41 21 42 42 20 43 43 44 45 46 45 46 46 119.3549 115.3058 113.5307 116.46 123.8838 117.1256 118.9653 108.3658 112.894 110.0429 108.784 109.3239 107.3792 115.8804 108.4059 107.4607 109.3003 109.2111 106.139 113.1765 111.7237 107.1918 109.4245 109.079 105.9369 106.2283 108.3477 107.8878 110.6476 111.8812 111.5999 121.4306 120.4019 117.4575 121.4681 119.2615 119.2451 111.1459 111.5923 110.2437 108.0505 107.8877 107.7759 110.1639 112.1598 110.1385 108.1303 108.6531 107.4858 113.4367 108.9286 108.6571 110.7917 109.1713 105.5336 121.7867 120.6364 117.5761 121.3018 116.2307 122.4605 111.9961 109.1677 109.078 110.408 110.1664 105.8267 121.917 119.1514 118.9312 119.4184 118.7433 121.8378 119.4552 120.3564 120.1844 111.2996 111.426 110.9639 107.6845 107.6351 107.6501 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-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 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 11 11 11 10 10 8 8 8 9 9 9 7 7 7 9 9 9 7 7 7 8 8 8 3 3 4 4 5 5 5 23 23 23 24 24 24 5 5 5 25 25 25 26 26 26 5 5 5 27 27 27 28 28 28 1 1 17 17 1 1 12 12 11 11 19 19 11 11 16 16 18 18 37 37 38 38 16 16 16 37 37 37 38 38 38 6 6 11 11 15 15 15 39 39 39 40 40 40 12 12 41 41 17 17 42 1 1 1 1 1 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 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 9 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 10 10 10 11 11 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 17 17 17 17 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 17 17 17 17 16 16 16 16 19 19 19 19 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 7 29 30 12 17 10 23 24 10 23 24 13 25 26 13 25 26 14 27 28 14 27 28 11 20 11 20 1 29 30 1 29 30 1 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 16 19 16 19 6 20 6 20 2 15 2 15 21 41 21 41 2 12 2 12 2 12 22 39 40 22 39 40 22 39 40 21 42 21 42 44 45 46 44 45 46 44 45 46 20 43 20 43 19 43 19 -164.1389 -45.2279 75.7414 89.9101 -99.9909 132.2102 -107.2263 12.7208 -89.7628 30.8008 150.7478 70.5963 -166.1318 -51.8153 -66.1747 57.0972 171.4137 157.7284 -78.2166 37.4201 -64.7528 59.3022 174.9389 -147.3549 31.7024 34.4036 -146.5392 171.533 54.1441 -70.9745 48.448 -68.9409 165.9405 -68.5268 174.0842 48.9656 -58.7382 61.9508 -178.3193 178.4594 -60.8515 58.8783 62.743 -176.5679 -56.8381 -54.9053 65.5917 -174.7445 179.7923 -59.7108 59.9531 64.3223 -175.1808 -55.5169 -6.8085 171.3468 -177.1875 0.9678 8.0575 -170.9402 178.5404 -0.4574 -32.2678 147.4071 149.5767 -30.7485 -0.0186 179.7414 178.1781 -2.0618 10.8323 -168.8465 134.727 -44.9517 -110.7784 69.5429 -178.4729 -55.887 59.3102 58.6536 -178.7605 -63.5633 -57.1501 65.4358 -179.3671 179.9254 -0.3531 -1.0293 178.6922 60.5178 -59.6973 -179.6414 -61.3604 178.4246 58.4805 -177.8886 61.8964 -58.0477 -1.4869 179.2458 178.7526 -0.5147 1.9803 -178.7511 -177.7322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:22,13,14,18,8,9,21,15,19,20,7,10,12,17,16,11,5,6,2,3,4,1/E:(2,3)(5,6)(20,21)/CRV:7.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:46OO1O1O1NNCCCCC3C3CCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s1s7;s1;s11;s8;s9;;s2s12s15;s6s11;s15;s12;s17;s19s20;s18;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s18;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.650124 0.000000 3.356538 5.659112 0.000000 3.356587 5.863610 2.195313 0.000000 3.682109 4.941959 6.006999 5.084922 0.000000 2.811761 5.193152 1.253714 1.253718 5.412070 0.000000 2.394429 3.871919 4.882819 4.383073 1.455393 4.410433 0.000000 4.773349 6.059649 6.702854 5.948043 1.464985 6.309590 2.402699 0.000000 4.292860 4.787035 7.092109 6.131871 1.464852 6.391278 2.402515 2.402584 0.000000 1.424750 3.273418 4.180941 3.449924 2.447823 3.421930 1.520424 3.721419 3.067055 0.000000 1.365552 2.874764 3.188266 3.188504 4.817863 2.450376 3.670022 6.014196 5.304941 2.378212 0.000000 2.388310 2.351561 4.440216 4.439956 5.569554 3.723321 4.510464 6.862687 5.718929 3.223177 1.394904 0.000000 5.195778 5.976121 7.359338 6.977368 2.462278 7.114331 2.914231 1.519306 2.880226 4.401387 6.526761 7.245832 0.000000 5.702565 6.220120 8.302742 7.088793 2.462218 7.541106 3.755852 2.880258 1.519321 4.378213 6.638068 7.036654 3.497309 0.000000 4.263559 2.410433 6.982060 6.768166 6.323116 6.230361 5.585568 7.654249 5.842875 4.590025 3.824548 2.593020 7.788731 6.995556 0.000000 2.844308 1.228977 5.608171 5.607780 5.410462 4.964221 4.434184 6.684104 5.234719 3.440573 2.513887 1.492721 6.825479 6.571963 1.521269 0.000000 2.393089 4.247345 2.305996 2.306057 5.572745 1.422264 4.504443 6.686846 6.267143 3.227988 1.394939 2.416039 7.377205 7.495211 4.966133 3.791433 0.000000 4.945270 2.844534 8.020989 7.677192 6.147206 7.262392 5.648887 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2.099284 6.070934 2.653142 3.352294 1.095867 2.736571 4.746260 4.984849 3.892604 2.099210 4.951749 4.490391 5.747237 4.502070 6.137748 6.771582 6.940823 5.555391 2.867559 3.710921 3.695160 4.179913 1.744086 0.000000 2.052332 2.952357 5.050966 4.187011 2.726275 4.172214 2.175845 4.149982 2.797537 1.094804 2.641784 3.018180 4.762681 4.060525 3.824194 2.946886 3.668513 4.054174 4.209208 4.697461 4.918947 5.346746 2.538666 3.050340 4.835869 4.551065 3.249909 2.114164 0.000000 2.075811 4.243680 3.890702 2.647791 2.704445 2.973360 2.156928 3.912647 3.529901 1.095777 2.663080 3.676676 4.895640 4.591536 5.278011 4.207195 3.050999 5.752552 4.707391 4.236821 4.937254 7.026567 3.057969 2.452233 4.580002 3.902514 4.230662 3.209013 1.771425 0.000000 4.625130 5.317020 6.788032 6.706312 2.755745 6.659171 2.621869 2.199518 3.266290 4.106449 5.983299 6.695656 1.093373 4.231145 7.337658 6.266306 6.875869 7.029566 8.083251 8.233210 8.764515 8.390058 2.189626 2.646292 3.099031 2.549033 2.853000 4.110355 4.559785 4.747401 0.000000 5.655756 6.009414 8.149151 7.688572 2.827713 7.811499 3.434376 2.196168 2.659201 4.801487 6.938175 7.477838 1.093452 3.094473 7.650363 6.864785 7.914284 7.034246 8.842642 9.214727 9.627543 8.202562 3.121400 3.852027 2.537331 3.080781 2.122882 3.678263 4.925820 5.388096 1.781199 0.000000 6.111797 6.982503 7.971929 7.664488 3.394213 7.836321 3.863532 2.136745 3.890603 5.371217 7.459189 8.247936 1.097041 4.264550 8.863902 7.867193 8.229471 8.449650 9.617643 9.601889 10.226635 9.718703 3.756487 3.783086 2.475931 2.421011 3.649031 4.937534 5.811689 5.780595 1.748352 1.746815 0.000000 5.862535 6.720275 8.164010 6.716390 2.658097 7.332816 4.025199 3.122729 2.177251 4.456536 6.697952 7.190093 4.114300 1.095604 7.367437 6.928231 7.384039 6.887756 8.257784 8.427248 8.823388 7.736709 4.573889 4.730235 2.649727 3.917763 3.084082 2.521249 4.200455 4.403504 4.871681 3.932011 4.806452 0.000000 6.374035 6.906742 8.872241 7.766313 2.874797 8.217494 4.203439 2.722244 2.187421 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0.000000 1.509895 2.975149 4.935266 3.052988 2.443614 3.674683 1.533490 3.642418 3.238108 0.000000 1.381419 3.000044 3.620567 2.932599 4.888271 2.537026 3.724235 6.088440 5.418908 2.496616 0.000000 2.460428 2.426493 4.774671 4.339852 5.556323 3.828539 4.505841 6.902682 5.725870 3.388881 1.439340 0.000000 5.582240 6.174928 8.665624 6.681259 2.572174 7.639007 3.208500 1.553845 3.189837 4.648694 6.917750 7.658057 0.000000 5.683413 4.917189 9.169653 7.056574 2.525040 7.900140 3.819842 3.118718 1.540237 4.331453 6.532623 6.795092 3.941773 0.000000 4.339237 2.434503 7.211162 6.782576 6.539306 6.333700 5.649306 7.927017 6.177852 5.066980 3.873871 2.604512 8.344722 7.256746 0.000000 2.953926 1.263217 6.129723 5.399281 5.218820 5.108421 4.314516 6.628716 5.037016 3.569547 2.573625 1.510578 7.215760 6.135325 1.534688 0.000000 2.439634 4.404044 2.369935 2.387879 5.883169 1.480648 4.741140 6.938786 6.600061 3.451213 1.429816 2.452328 7.851490 7.626246 4.996041 3.856286 0.000000 5.183660 2.820403 8.487562 7.843712 6.636338 7.550504 5.917146 7.960199 6.010133 5.691597 5.054415 3.951616 8.161482 7.063990 1.541537 2.571675 6.311801 0.000000 3.735226 3.635183 4.960600 5.057914 6.916679 4.271727 5.895288 8.265201 7.058971 4.685657 2.466592 1.419509 9.066593 8.030254 2.997163 2.528242 2.792711 4.524545 0.000000 3.737686 5.171928 2.776604 3.563849 7.187436 2.455788 6.083649 8.300543 7.786824 4.744547 2.490347 2.852232 9.231913 8.747436 5.210327 4.361279 1.411209 6.679309 2.432002 0.000000 4.242681 4.859234 4.158916 4.762313 7.631465 3.756624 6.569746 8.886533 7.980865 5.245679 2.869236 2.473971 9.774487 8.918693 4.374518 3.840819 2.432376 5.907971 1.410249 1.405746 0.000000 6.606524 4.347555 9.641910 9.217784 8.150922 8.806429 7.427235 9.447541 7.467692 7.212265 6.361166 5.156039 9.556472 8.469271 2.557015 3.938041 7.509322 1.542851 5.421899 7.685677 6.749313 0.000000 2.556693 2.971841 6.403827 4.765920 2.168961 5.280714 1.111371 3.182732 2.603991 2.164324 3.799795 4.316062 3.459661 4.120417 4.990957 3.838976 4.994579 5.076257 5.734073 6.263270 6.574498 6.544081 0.000000 2.733094 4.395898 5.680793 3.829487 2.128729 4.650617 1.104992 2.523086 3.376914 2.166574 4.093312 5.089613 3.043860 4.641560 6.396135 5.089243 4.884271 6.718693 6.436768 6.283355 6.951460 8.189633 1.785996 0.000000 5.694433 6.213294 8.564096 6.341420 2.109579 7.444244 3.417741 1.105976 2.749521 4.353159 6.847910 7.609488 2.184861 2.749438 8.612549 7.306695 7.676539 8.607893 8.936761 8.999310 9.560489 10.092769 4.110915 3.567810 0.000000 4.731043 6.025001 7.166479 5.022095 2.097793 6.157304 2.671677 1.106564 3.431762 3.613847 5.965373 6.969646 2.184141 4.032244 8.300695 6.927830 6.615243 8.505116 8.286000 7.998280 8.742511 10.011331 3.549399 2.314406 1.768627 0.000000 4.959909 4.160267 8.812572 6.892359 2.164427 7.599388 2.922642 2.824239 1.118747 3.975827 6.019790 6.248995 2.903489 2.184040 6.346643 5.387860 7.270993 5.938178 7.611272 8.469273 8.614548 7.311792 2.695612 3.685753 3.140102 3.841065 0.000000 3.920262 2.798200 7.770498 5.912661 2.096797 6.500387 2.539710 3.430668 1.105681 2.880092 4.717350 4.821230 4.126121 2.169837 5.158262 4.037095 5.981172 5.047766 6.113577 7.066473 7.117038 6.523084 2.467408 3.608751 3.754784 4.192193 1.775786 0.000000 2.131091 2.363292 5.593630 3.821574 2.653882 4.304406 2.181194 4.053579 2.956608 1.101946 2.681563 3.147580 5.110559 3.881399 4.597270 3.100275 3.777959 5.183028 4.400700 4.883527 5.131798 6.708680 2.566845 3.085974 4.580952 4.245552 3.800261 2.313029 0.000000 2.124890 3.977720 4.504466 2.362950 2.809061 3.266051 2.196436 3.731406 3.848177 1.101623 2.881832 3.995208 4.936709 4.698174 5.983471 4.459977 3.407254 6.720961 5.131234 4.707187 5.431020 8.230430 3.088308 2.463210 4.334397 3.428409 4.695909 3.666138 1.822528 0.000000 5.119646 5.909652 8.163909 6.353543 2.857963 7.205188 2.950628 2.208328 3.581562 4.459406 6.491502 7.251680 1.105738 4.645157 7.907510 6.840385 7.416477 7.749843 8.658160 8.797405 9.351472 9.108531 3.006886 2.582128 3.111220 2.556591 3.216326 4.317582 5.059010 4.843549 0.000000 6.054085 6.135857 9.442399 7.465205 2.887831 8.359965 3.669944 2.213539 2.955294 5.105973 7.344020 7.903492 1.105175 3.594916 8.270637 7.259425 8.408334 7.897831 9.317720 9.748635 10.154193 9.232907 3.687904 3.773903 2.551736 3.113795 2.357913 3.920277 5.372177 5.546321 1.789238 0.000000 6.489511 7.263125 9.269826 7.283897 3.505419 8.312859 4.168688 2.197125 4.182473 5.554432 7.835282 8.660482 1.106122 4.706788 9.431839 8.286208 8.671006 9.256690 10.059081 10.069877 10.698158 10.640392 4.504039 3.827556 2.519239 2.505140 3.918076 5.169843 6.077414 5.696074 1.788157 1.786432 0.000000 5.583712 5.014930 8.770801 6.633663 2.754338 7.502002 3.990846 3.432895 2.182867 4.148935 6.296192 6.612766 4.574410 1.104448 7.368264 6.143629 7.263011 7.378594 7.761439 8.328189 8.540560 8.814941 4.494612 4.807598 2.986284 4.123229 3.103801 2.537145 3.622083 4.316525 5.265242 4.438366 5.285126 0.000000 6.407825 5.898658 9.772014 7.588439 2.866047 8.535330 4.301500 2.900193 2.208643 5.026045 7.368232 7.747026 3.566190 1.105242 8.252202 7.122533 8.409587 8.009951 9.017449 9.594958 9.860458 9.403603 4.666595 4.932139 2.237610 3.845437 2.548846 3.105956 4.752109 5.282218 4.461787 3.176602 4.124710 1.789152 0.000000 6.308197 5.033382 9.937929 7.904678 3.469543 8.652134 4.616535 4.139147 2.183522 5.061878 7.050173 7.098879 4.760020 1.105756 7.210583 6.260882 8.223025 6.851343 8.273778 9.256893 9.270475 8.156089 4.716121 5.522234 3.785387 5.100307 2.520292 2.480010 4.447447 5.545061 5.420095 4.212871 5.541315 1.795467 1.782886 0.000000 4.478411 3.213592 6.927680 6.811909 7.112366 6.207559 6.049130 8.436137 6.915069 5.478393 3.937919 2.762607 8.779947 8.102332 1.108678 2.165252 4.889440 2.195187 2.945883 4.994065 4.165134 2.809449 5.365484 6.645673 9.212765 8.716424 7.041637 5.955672 5.200391 6.353706 8.222289 8.784184 9.839401 8.225188 9.057439 8.136877 0.000000 5.039991 3.086213 7.591464 7.260678 7.238438 6.744318 6.443853 8.674994 6.814845 5.690457 4.348926 2.936447 9.208317 7.737077 1.111778 2.164019 5.318852 2.176699 2.883409 5.289987 4.235091 2.773483 5.888038 7.240741 9.282274 9.046854 7.078725 5.741367 5.089769 6.518455 8.844165 9.120282 10.300064 7.742805 8.784213 7.617134 1.767883 0.000000 5.377283 2.649964 8.892298 8.011471 6.285231 7.853424 5.798513 7.633311 5.464049 5.595510 5.321673 4.258492 7.902326 6.347260 2.171797 2.783537 6.639038 1.105241 4.913718 7.071513 6.322244 2.188875 5.025404 6.717082 8.161945 8.271524 5.422354 4.476187 4.925143 6.616231 7.634461 7.548757 9.004189 6.663276 7.319178 6.014575 3.099747 2.536115 0.000000 4.893127 2.827136 8.367705 7.646543 6.176023 7.434159 5.394945 7.396799 5.619518 5.419202 5.025804 4.168046 7.431109 6.816158 2.171417 2.809073 6.333716 1.106293 4.970592 6.881373 6.297699 2.186580 4.437889 6.109751 8.117890 7.947177 5.400772 4.778313 5.076494 6.494196 6.936668 7.167478 8.505778 7.248786 7.673587 6.683650 2.545045 3.088122 1.764194 0.000000 4.624632 3.888503 6.023069 6.135799 7.576309 5.365789 6.626757 8.978197 7.528505 5.497075 3.456294 2.174021 9.729531 8.448564 2.649170 2.715194 3.887120 4.147721 1.094446 3.417909 2.163313 4.809735 6.351249 7.256868 9.616577 9.098950 8.019975 6.510096 5.069031 6.034793 9.336695 9.877124 10.760520 8.220603 9.481388 8.556204 2.643605 2.185158 4.546791 4.795520 0.000000 4.595850 6.246223 2.455007 3.798886 7.978401 2.617743 6.887012 8.997810 8.683905 5.555168 3.464466 3.945193 9.961425 9.607501 6.270116 5.454144 2.161469 7.750013 3.436989 1.093651 2.189565 8.712671 7.151292 6.972329 9.683816 8.588025 9.396860 8.021337 5.779556 5.352253 9.522952 10.552862 10.735596 9.131944 10.413011 10.170280 5.991599 6.314019 8.160484 7.942265 4.338545 0.000000 5.336044 5.784723 4.826614 5.692629 8.695563 4.627217 7.657849 9.961682 9.001733 6.319622 3.962930 3.461183 10.864130 9.889770 5.000914 4.706112 3.427115 6.538878 2.178116 2.172224 1.093764 7.195817 7.649670 8.043533 10.612961 9.813954 9.640749 8.107174 6.157266 6.471687 10.443214 11.231374 11.789615 9.478237 10.853881 10.195247 4.730603 4.673626 6.976269 7.032531 2.492515 2.532768 0.000000 7.114876 4.763483 9.969308 9.606851 8.729536 9.143063 8.062375 10.089012 8.003771 7.684114 6.696496 5.370455 10.321170 8.881259 2.831482 4.256010 7.767034 2.201333 5.406140 7.784082 6.706967 1.106770 7.264162 8.881034 10.672876 10.648040 7.952366 6.996793 7.074253 8.649594 9.937259 9.998287 11.418560 9.131018 9.868990 8.509722 3.178417 2.590850 2.557851 3.113439 4.620273 8.789301 7.021647 0.000000 6.748244 4.864096 9.491973 9.296109 8.650466 8.775242 7.772777 9.909625 8.113447 7.552779 6.455833 5.292620 9.962054 9.228122 2.826842 4.269337 7.498307 2.202743 5.451447 7.602326 6.675829 1.106527 6.865637 8.424175 10.639697 10.394673 7.939975 7.197261 7.179754 8.552618 9.406333 9.712572 11.026481 9.572814 10.139977 9.003481 2.626224 3.134318 3.115706 2.559953 4.860858 8.576931 7.069953 1.787007 0.000000 7.306694 4.940151 10.549627 10.000611 8.439936 9.676126 7.828913 9.667060 7.629723 7.795901 7.214060 6.082199 9.641647 8.581590 3.519175 4.758938 8.430511 2.195652 6.461919 8.697971 7.808601 1.104865 6.883022 8.601090 10.276471 10.319301 7.333143 6.760040 7.285845 8.852791 9.220427 9.205741 10.706491 9.039254 9.458048 8.174526 3.823451 3.791987 2.533559 2.527674 5.882222 9.738722 8.285936 1.785102 1.785077 0.000000 0.2574238 0.1878741 0.1181225 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= 263 263 263 263 263 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 82344 LenC2= 13796 LenP2D= 42174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.92D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 259 259 259 259 259 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1032.40691880695 -1032.47396757482 -0.067048767868 -1030.37800125404 2.095966320772 -1031.89652170217 -1.518520448122 -1031.32637314080 0.570148561366 -1032.96909147649 -1.642718335685 -1032.92017774239 0.048913734095 -1031.22908868056 1.691089061827 -1031.22882170742 0.000266973148 -1028.43197038902 2.796851318401 -1032.22404339004 -3.792073001026 -1028.99896219610 3.225081193941 -1032.78091240660 -3.781950210503 -1032.94046333584 -0.159550929233 -1032.95236783822 -0.011904502385 -1033.00103190264 -0.048664064416 -1033.01071070298 -0.009678800344 -1033.01329945774 -0.002588754753 -1033.01374768491 -0.000448227179 -1033.01379916305 -0.000051478135 -1033.01381397217 -0.000014809119 -1033.01381635748 -0.000002385314 -1033.01381655566 -0.000000198180 -1033.01381660033 -0.000000044672 -1033.01381660657 -0.000000006236 -1033.01381660780 -0.000000001230 -1033.01381660793 -0.000000000134 -1033.01381660793 0.000000000004 -1033.01381661 28 1.029729850794e+03 -6.154285727098e+03 2.219739799979e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 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. -7.88651761e-01 1.78909287e+00 9.66360018e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 8 7 7 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 1 1 1 1 -0.003210077 -0.018594265 -0.030852002 0.033841557 0.006999151 -0.035832140 -0.011404909 -0.019004049 -0.041374294 0.024060469 -0.006714840 0.045056629 -0.000244298 -0.001822817 0.007556588 0.005270700 -0.007399187 -0.006195487 -0.016203078 -0.007241123 -0.004553730 0.000420143 -0.010090752 -0.005855938 -0.005400847 0.004723106 0.023282006 0.016223527 0.002834030 0.019648889 0.008989208 -0.002772031 -0.002072239 -0.005220994 0.020864749 0.003437591 0.022326249 -0.006778735 -0.013606791 0.007168094 0.009236931 0.003740412 0.006510312 -0.005122654 0.004581571 -0.019899110 -0.001662590 0.018658035 -0.020991036 0.021767629 0.004231473 0.000483225 0.002133542 -0.006225127 -0.012020285 0.001081457 0.004243477 -0.009020864 -0.010348295 0.004129205 -0.009114998 0.001309280 0.002321566 0.001325784 0.003093766 0.001968324 -0.001936705 0.008603022 -0.007527515 0.002681784 -0.005441584 0.000122100 0.002017346 0.003975319 0.005774973 -0.004468168 -0.005317464 -0.000654535 0.002979537 0.004960291 -0.011512278 -0.008521800 0.000434624 0.000513674 0.001797923 0.009068222 0.005046901 0.001332019 -0.005682399 0.006389359 -0.005863437 0.000896251 -0.002555590 0.000189187 0.006620171 0.001179119 0.006174413 -0.002829383 -0.004214316 -0.001995916 -0.004933413 0.002502736 0.006401784 -0.002320038 -0.001551777 0.001049807 0.006802786 0.002341055 -0.007529983 0.004927718 -0.002340356 -0.006477856 -0.000197166 0.005413126 0.005181879 -0.004300507 0.002091694 0.002355855 -0.002043472 -0.005434336 0.000504602 0.006282365 -0.000558064 -0.000743539 -0.006007608 0.001177541 -0.005150785 -0.000602322 0.001889513 -0.002502622 0.000675418 0.007349659 -0.005671857 0.004356674 -0.002554589 0.004307763 0.005580194 0.000823886 0.045056629 0.010697096 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1033.05316714978 -1033.05319895473 -0.000031804947 -1033.05319815398 0.000000800748 -1033.05333817835 -0.000140024365 -1033.05334100146 -0.000002823117 -1033.05333376290 0.000007238568 -1033.05334130709 -0.000007544197 -1033.05334200561 -0.000000698519 -1033.05334200915 -0.000000003542 -1033.05334200962 -0.000000000470 -1033.05334200972 -0.000000000098 -1033.05334200975 -0.000000000024 -1033.05334200975 -0.000000000004 -1033.05334201 13 1.028073564408e+03 -6.067044950562e+03 2.177588916199e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237330 IEndB= 237330 NGot= 402653184 MDV= 402504587 LenX= 402504587 LenY= 402432322 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 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 -18.800622 -18.798704 -18.786650 -18.771008 -14.210456 -13.981379 -10.007771 -10.005617 -9.981426 -9.948904 -9.947888 -9.946930 -9.939779 -9.935919 -9.918804 -9.913206 -9.911953 -9.909536 -9.901836 -9.891420 -9.878273 -9.876429 -1.108607 -0.973385 -0.961956 -0.951410 -0.828999 -0.819867 -0.756121 -0.729905 -0.717702 -0.685620 -0.677453 -0.657442 -0.643494 -0.630141 -0.598327 -0.568799 -0.562219 -0.546597 -0.541621 -0.506943 -0.492702 -0.487851 -0.472967 -0.468326 -0.456622 -0.446815 -0.437349 -0.432310 -0.429223 -0.425286 -0.415872 -0.405057 -0.397524 -0.382678 -0.376360 -0.372042 -0.370557 -0.365582 -0.362424 -0.356246 -0.351896 -0.341896 -0.327440 -0.326372 -0.322609 -0.321091 -0.311721 -0.305918 -0.300250 -0.297865 -0.295238 -0.290125 -0.281587 -0.269348 -0.267709 -0.256389 -0.244906 -0.231773 -0.230800 -0.214388 -0.152592 -0.135460 -0.109213 -0.062466 -0.035666 0.029496 0.059590 0.068812 0.071628 0.080879 0.088139 0.095741 0.100658 0.107659 0.108273 0.114957 0.122312 0.124515 0.129708 0.134315 0.136616 0.139379 0.143111 0.147325 0.156652 0.160416 0.162947 0.165476 0.170234 0.172194 0.176260 0.177291 0.183688 0.188208 0.191428 0.195384 0.202880 0.207232 0.208871 0.209855 0.214533 0.219231 0.229459 0.230574 0.237287 0.243877 0.245828 0.247773 0.253744 0.254353 0.260766 0.267348 0.274050 0.275550 0.281988 0.292308 0.295136 0.304089 0.307093 0.312417 0.319726 0.324608 0.331369 0.334214 0.341494 0.343808 0.346675 0.352249 0.360145 0.365322 0.370517 0.380857 0.383971 0.387456 0.391879 0.405573 0.413574 0.416888 0.422652 0.432486 0.434700 0.440791 0.455911 0.460042 0.464847 0.480766 0.483758 0.494061 0.507379 0.512591 0.517344 0.522490 0.528715 0.537295 0.561431 0.571039 0.577459 0.601218 0.607097 0.628699 0.634639 0.642475 0.655233 0.685530 0.695688 0.730214 0.735716 0.754160 0.776462 0.785336 0.806095 0.816023 0.818191 0.856405 0.858179 0.865155 0.875844 0.910641 0.922579 0.925238 0.930711 0.943514 0.947809 0.956748 0.963007 0.978710 0.983311 0.990364 1.000691 1.019252 1.027080 1.041530 1.058965 1.069245 1.073576 1.083861 1.091499 1.096832 1.102800 1.107280 1.123099 1.134685 1.143384 1.159549 1.166464 1.169838 1.180840 1.206225 1.214638 1.223674 1.236961 1.266426 1.293677 1.321998 1.342970 1.381899 1.401528 1.437055 1.462532 1.511140 1.581060 1.665871 1.716490 1.818501 22.266963 22.494314 22.504636 22.530099 22.544600 22.556447 22.565043 22.585141 22.625368 22.634495 22.643620 22.653398 22.657015 22.659959 22.666261 22.748102 31.334175 31.532584 41.453972 41.525364 41.542803 41.582623 29.116600 29.116939 29.116483 29.116447 22.047099 22.049793 15.955784 15.955841 15.953250 15.952873 15.954007 15.954285 15.954978 15.957883 15.955749 15.959406 15.957602 15.959079 15.958487 15.957631 15.957467 15.957123 2.493797 2.498583 2.649053 2.823283 1.714517 1.644403 1.778599 1.526858 1.609903 1.585204 1.403322 1.609994 1.761489 1.606547 1.562338 1.490582 1.509246 1.607700 1.541426 1.916892 1.400026 1.609861 1.685193 1.804426 1.856620 1.384743 1.663370 1.090564 1.291296 1.559091 1.233309 1.222055 1.545560 1.244883 1.275480 1.222310 1.403406 1.338210 1.086450 1.188192 1.576476 1.258801 1.287505 1.441698 1.173229 1.403436 1.341912 1.214703 1.412405 1.214320 1.090339 1.249157 1.267814 1.493212 2.428927 2.293196 1.738031 2.362695 2.340265 2.387786 1.757287 2.500740 1.874475 1.767488 1.842534 2.327142 2.099771 2.028728 1.291812 1.562467 1.398240 1.303632 1.036365 1.486408 1.113670 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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 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|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S 1.13227 0.85946 0.93601 0.91210 0.95408 1.36933 1.11897 0.15663 0.45152 0.38352 1.13253 0.85914 0.97367 0.88482 1.06072 1.35135 0.95497 0.20423 0.44136 0.35194 1.13277 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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 43 44 45 46 O O O O N N 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 H H H H -0.273907 -0.214717 -0.205292 -0.186455 -0.088323 0.016686 -0.397575 -0.383797 -0.327643 -0.260918 0.129684 0.224383 -0.679354 -0.692476 -0.478218 0.132347 0.245792 -0.360267 -0.333145 -0.341391 -0.247257 -0.688757 0.223657 0.224408 0.216331 0.220625 0.186055 0.240909 0.232585 0.248143 0.222133 0.218778 0.215428 0.226898 0.211309 0.210374 0.244177 0.217879 0.222988 0.219069 0.241914 0.282043 0.243829 0.205123 0.209665 0.226278 0.00000 -7.27773363e-01 1.94017944e+00 6.75695098e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8498 4.9314 1.7174 5.5399 -112.5296 -141.7421 -133.4509 -11.0641 -10.0447 -3.5135 16.7113 -12.5012 -4.2101 -11.0641 -10.0447 -3.5135 -91.5080 45.7990 -44.8095 -8.9269 -9.2824 11.4360 -24.2994 -10.9370 6.4994 15.5391 -6501.3144 -4953.7464 -733.7921 88.9583 -56.3384 -2.1672 -229.7018 106.9533 -151.1046 -1953.8450 -1295.8298 -906.6809 -56.2560 -49.0927 26.2607 0 -1033.053342 6.608E-9 2.241E-5 12.4244508,-9.2943672,-3.1300835,-8.2258606,-7.468025,-2.6122018 C01 [X(C16H24N2O4)] -0.7277734 1.9401794 0.6756951 @ -0.000115104 0.000039271 -0.000026413 0.000016808 0.000015968 -0.000001223 -0.000037340 -0.000031450 -0.000028441 0.000052556 -0.000002766 0.000010198 0.000020295 0.000019263 -0.000034514 -0.000000699 0.000081647 0.000010674 -0.000016513 -0.000018998 0.000022011 -0.000022043 0.000009555 -0.000001652 -0.000026597 -0.000012710 -0.000022088 0.000078127 -0.000034495 0.000045654 0.000096514 -0.000029407 -0.000054225 -0.000053804 0.000010084 0.000034567 0.000004691 0.000006807 0.000004539 0.000011631 -0.000000077 0.000035331 -0.000006701 -0.000008531 -0.000009651 0.000007986 -0.000000968 0.000001206 -0.000019932 -0.000054081 -0.000011653 0.000009001 -0.000002162 0.000004995 -0.000000455 0.000013934 -0.000010782 0.000000046 0.000014933 0.000015331 0.000006148 0.000002986 -0.000010222 -0.000008082 0.000010024 0.000009913 -0.000007751 0.000002805 -0.000001040 0.000001025 0.000003444 0.000005730 0.000004124 0.000003950 0.000002409 0.000006652 -0.000003243 -0.000004094 0.000011521 -0.000010425 0.000013155 0.000004878 -0.000001861 -0.000004632 -0.000003881 -0.000000180 -0.000010578 -0.000017131 -0.000009818 -0.000000440 -0.000001482 0.000004590 -0.000000095 0.000002279 -0.000002936 -0.000003509 -0.000004018 -0.000004629 -0.000003498 -0.000000936 -0.000004874 -0.000004358 -0.000004062 -0.000008504 -0.000004432 0.000002462 -0.000002516 -0.000001574 0.000002162 0.000008019 0.000002894 -0.000002779 -0.000009366 0.000013149 -0.000003636 -0.000002937 0.000005554 0.000001192 0.000004004 0.000000129 0.000005068 0.000007874 0.000003134 -0.000001422 0.000002600 -0.000005576 -0.000002421 -0.000005156 -0.000000472 0.000006818 0.000001429 0.000004616 0.000000837 0.000000030 0.000006724 0.000003966 -0.000001128 0.000003247 284.1821999999998 AuxInfo=1/0/N:22,13,14,18,8,9,21,15,19,20,7,10,12,17,16,11,5,6,2,3,4,1/E:(2,3)(5,6)(20,21)/CRV:7.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:46OO1O1O1NNCCCCC3C3CCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s1s7;s1;s11;s8;s9;;s2s12s15;s6s11;s15;s12;s17;s19s20;s18;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s18;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000030289 EM64L-G09RevD.01 1-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C16H24N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 284.1821999999998 0 1 AuxInfo=1/0/N:22,13,14,18,8,9,21,15,19,20,7,10,12,17,16,11,5,6,2,3,4,1/E:(2,3)(5,6)(20,21)/CRV:7.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:46OO1O1O1NNCCCCC3C3CCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s1s7;s1;s11;s8;s9;;s2s12s15;s6s11;s15;s12;s17;s19s20;s18;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s18;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8011.inp" -scrdir="/scratch/" chk=000030289-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000030289 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 16 16 16 16 14 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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 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| 0.000282 0.000069 0.083494 0.025571 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.447742e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1828.3291140009 268 624 268 83 83 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 46 46 46 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 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:22,13,14,18,8,9,21,15,19,20,7,10,12,17,16,11,5,6,2,3,4,1/E:(2,3)(5,6)(20,21)/CRV:7.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:46OO1O1O1NNCCCCC3C3CCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s1s7;s1;s11;s8;s9;;s2s12s15;s6s11;s15;s12;s17;s19s20;s18;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s18;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.865200 0.000000 4.060316 6.592734 0.000000 2.784600 5.432977 2.279938 0.000000 3.737146 4.161985 7.109919 5.009269 0.000000 2.904228 5.441078 1.294686 1.288895 5.909917 0.000000 2.434240 3.468832 5.967738 4.071179 1.479760 4.805715 0.000000 4.846066 5.594467 7.800021 5.653530 1.480843 6.702481 2.501184 0.000000 4.435155 3.815313 8.156804 6.149718 1.484500 6.906182 2.479406 2.521042 0.000000 1.509894 2.975148 4.935265 3.052987 2.443615 3.674682 1.533490 3.642418 3.238108 0.000000 1.381419 3.000043 3.620567 2.932599 4.888271 2.537026 3.724234 6.088440 5.418908 2.496615 0.000000 2.460428 2.426492 4.774671 4.339853 5.556323 3.828540 4.505841 6.902681 5.725869 3.388881 1.439340 0.000000 5.582240 6.174928 8.665624 6.681259 2.572174 7.639007 3.208501 1.553846 3.189837 4.648695 6.917750 7.658057 0.000000 5.683413 4.917188 9.169653 7.056574 2.525040 7.900140 3.819842 3.118718 1.540237 4.331453 6.532622 6.795091 3.941773 0.000000 4.339238 2.434503 7.211163 6.782577 6.539307 6.333700 5.649306 7.927017 6.177852 5.066981 3.873872 2.604513 8.344723 7.256746 0.000000 2.953926 1.263216 6.129723 5.399282 5.218820 5.108422 4.314515 6.628716 5.037016 3.569548 2.573626 1.510578 7.215760 6.135325 1.534688 0.000000 2.439634 4.404044 2.369935 2.387880 5.883169 1.480648 4.741139 6.938785 6.600061 3.451212 1.429816 2.452328 7.851491 7.626246 4.996041 3.856286 0.000000 5.183661 2.820404 8.487562 7.843712 6.636338 7.550504 5.917146 7.960199 6.010133 5.691598 5.054415 3.951615 8.161482 7.063990 1.541536 2.571675 6.311801 0.000000 3.735227 3.635183 4.960600 5.057915 6.916680 4.271728 5.895288 8.265201 7.058971 4.685657 2.466593 1.419509 9.066593 8.030253 2.997162 2.528242 2.792711 4.524544 0.000000 3.737686 5.171928 2.776603 3.563849 7.187437 2.455787 6.083648 8.300542 7.786824 4.744546 2.490347 2.852232 9.231913 8.747436 5.210328 4.361280 1.411208 6.679309 2.432003 0.000000 4.242681 4.859234 4.158916 4.762313 7.631466 3.756624 6.569746 8.886533 7.980865 5.245680 2.869237 2.473972 9.774488 8.918693 4.374519 3.840820 2.432376 5.907971 1.410250 1.405747 0.000000 6.606523 4.347556 9.641910 9.217784 8.150922 8.806429 7.427235 9.447540 7.467691 7.212265 6.361166 5.156039 9.556472 8.469270 2.557014 3.938040 7.509322 1.542850 5.421899 7.685677 6.749314 0.000000 2.556693 2.971841 6.403828 4.765921 2.168961 5.280715 1.111371 3.182733 2.603991 2.164324 3.799795 4.316062 3.459661 4.120416 4.990957 3.838976 4.994579 5.076257 5.734073 6.263270 6.574498 6.544080 0.000000 2.733093 4.395898 5.680793 3.829487 2.128729 4.650616 1.104992 2.523086 3.376914 2.166573 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1.105175 3.594917 8.270638 7.259425 8.408335 7.897832 9.317720 9.748635 10.154194 9.232908 3.687905 3.773904 2.551736 3.113795 2.357913 3.920278 5.372178 5.546321 1.789238 0.000000 6.489511 7.263125 9.269826 7.283897 3.505419 8.312859 4.168689 2.197126 4.182474 5.554432 7.835281 8.660481 1.106123 4.706788 9.431840 8.286208 8.671006 9.256690 10.059081 10.069877 10.698159 10.640392 4.504039 3.827556 2.519239 2.505139 3.918076 5.169843 6.077414 5.696074 1.788157 1.786432 0.000000 5.583711 5.014930 8.770801 6.633663 2.754338 7.502002 3.990846 3.432895 2.182867 4.148935 6.296191 6.612765 4.574410 1.104448 7.368264 6.143629 7.263011 7.378594 7.761438 8.328188 8.540561 8.814941 4.494612 4.807598 2.986284 4.123228 3.103802 2.537145 3.622082 4.316525 5.265242 4.438366 5.285127 0.000000 6.407825 5.898658 9.772013 7.588438 2.866047 8.535329 4.301501 2.900193 2.208643 5.026045 7.368231 7.747025 3.566190 1.105242 8.252201 7.122533 8.409587 8.009951 9.017449 9.594958 9.860458 9.403603 4.666595 4.932139 2.237610 3.845436 2.548846 3.105955 4.752108 5.282218 4.461787 3.176602 4.124711 1.789152 0.000000 6.308197 5.033382 9.937929 7.904678 3.469543 8.652134 4.616536 4.139147 2.183522 5.061879 7.050173 7.098878 4.760020 1.105756 7.210583 6.260882 8.223025 6.851343 8.273778 9.256893 9.270475 8.156088 4.716120 5.522234 3.785387 5.100307 2.520293 2.480009 4.447447 5.545062 5.420095 4.212872 5.541315 1.795468 1.782885 0.000000 4.478411 3.213592 6.927680 6.811909 7.112366 6.207559 6.049129 8.436137 6.915068 5.478393 3.937919 2.762606 8.779946 8.102331 1.108679 2.165252 4.889440 2.195186 2.945882 4.994065 4.165135 2.809449 5.365484 6.645672 9.212764 8.716424 7.041637 5.955672 5.200391 6.353705 8.222289 8.784184 9.839401 8.225188 9.057439 8.136876 0.000000 5.039992 3.086214 7.591464 7.260679 7.238439 6.744319 6.443853 8.674994 6.814845 5.690457 4.348926 2.936447 9.208317 7.737077 1.111778 2.164019 5.318852 2.176699 2.883408 5.289988 4.235091 2.773483 5.888039 7.240741 9.282274 9.046854 7.078726 5.741368 5.089770 6.518456 8.844165 9.120282 10.300065 7.742805 8.784213 7.617134 1.767884 0.000000 5.377283 2.649964 8.892298 8.011472 6.285231 7.853425 5.798513 7.633311 5.464049 5.595510 5.321673 4.258492 7.902326 6.347260 2.171797 2.783537 6.639039 1.105241 4.913718 7.071513 6.322245 2.188875 5.025404 6.717082 8.161944 8.271524 5.422354 4.476187 4.925144 6.616231 7.634461 7.548758 9.004189 6.663276 7.319178 6.014575 3.099748 2.536115 0.000000 4.893126 2.827136 8.367704 7.646543 6.176023 7.434159 5.394944 7.396798 5.619518 5.419202 5.025804 4.168045 7.431108 6.816158 2.171416 2.809072 6.333716 1.106293 4.970591 6.881373 6.297699 2.186580 4.437888 6.109750 8.117889 7.947177 5.400772 4.778313 5.076494 6.494196 6.936668 7.167479 8.505778 7.248785 7.673587 6.683650 2.545045 3.088122 1.764194 0.000000 4.624633 3.888503 6.023069 6.135800 7.576310 5.365790 6.626757 8.978197 7.528505 5.497075 3.456295 2.174022 9.729531 8.448564 2.649170 2.715194 3.887121 4.147721 1.094446 3.417909 2.163314 4.809735 6.351250 7.256868 9.616576 9.098950 8.019975 6.510096 5.069032 6.034793 9.336695 9.877124 10.760520 8.220603 9.481387 8.556204 2.643605 2.185158 4.546791 4.795519 0.000000 4.595850 6.246222 2.455008 3.798887 7.978402 2.617743 6.887012 8.997809 8.683906 5.555168 3.464466 3.945194 9.961425 9.607501 6.270116 5.454144 2.161469 7.750012 3.436989 1.093650 2.189564 8.712671 7.151292 6.972328 9.683816 8.588025 9.396860 8.021337 5.779556 5.352253 9.522951 10.552863 10.735596 9.131944 10.413011 10.170280 5.991598 6.314019 8.160484 7.942264 4.338546 0.000000 5.336044 5.784723 4.826614 5.692629 8.695564 4.627218 7.657849 9.961682 9.001733 6.319622 3.962930 3.461183 10.864131 9.889769 5.000914 4.706112 3.427115 6.538878 2.178116 2.172225 1.093764 7.195818 7.649670 8.043532 10.612960 9.813954 9.640749 8.107175 6.157266 6.471687 10.443214 11.231375 11.789615 9.478237 10.853881 10.195247 4.730603 4.673626 6.976269 7.032530 2.492515 2.532768 0.000000 7.114877 4.763483 9.969308 9.606851 8.729536 9.143063 8.062375 10.089013 8.003771 7.684115 6.696497 5.370455 10.321170 8.881259 2.831482 4.256010 7.767035 2.201333 5.406140 7.784083 6.706968 1.106770 7.264162 8.881034 10.672876 10.648041 7.952366 6.996793 7.074253 8.649594 9.937259 9.998288 11.418561 9.131018 9.868990 8.509722 3.178418 2.590851 2.557851 3.113439 4.620273 8.789301 7.021647 0.000000 6.748244 4.864096 9.491973 9.296109 8.650466 8.775242 7.772776 9.909624 8.113447 7.552779 6.455833 5.292619 9.962053 9.228121 2.826841 4.269336 7.498307 2.202742 5.451446 7.602326 6.675829 1.106527 6.865637 8.424174 10.639697 10.394673 7.939975 7.197261 7.179754 8.552617 9.406333 9.712572 11.026481 9.572814 10.139976 9.003480 2.626224 3.134318 3.115706 2.559953 4.860857 8.576930 7.069953 1.787007 0.000000 7.306695 4.940152 10.549628 10.000612 8.439937 9.676126 7.828913 9.667060 7.629723 7.795902 7.214061 6.082199 9.641647 8.581590 3.519175 4.758938 8.430511 2.195653 6.461919 8.697972 7.808602 1.104865 6.883022 8.601090 10.276471 10.319301 7.333143 6.760041 7.285846 8.852792 9.220427 9.205742 10.706491 9.039254 9.458049 8.174526 3.823451 3.791987 2.533560 2.527675 5.882222 9.738722 8.285936 1.785102 1.785077 0.000000 C16H24N2O4 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 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:22,13,14,18,8,9,21,15,19,20,7,10,12,17,16,11,5,6,2,3,4,1/E:(2,3)(5,6)(20,21)/CRV:7.3,9.3,10.3,13.3,14.3,15.3,16.3,19.1,20.1,21.1/rA:46OO1O1O1NNCCCCC3C3CCCC3C3CC3C3C3CHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3s4;s5;s5;s5;s1s7;s1;s11;s8;s9;;s2s12s15;s6s11;s15;s12;s17;s19s20;s18;s7;s7;s8;s8;s9;s9;s10;s10;s13;s13;s13;s14;s14;s14;s15;s15;s18;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2574237 0.1878742 0.1181225 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= 82344 LenC2= 13796 LenP2D= 42174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.92D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 259 259 259 259 259 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1032.45197714406 -1032.57572328476 -0.123746140705 -1030.62970662024 1.946016664522 -1032.06551008188 -1.435803461644 -1031.30109975743 0.764410324457 -1033.00097591045 -1.699876153021 -1032.91907344555 0.081902464901 -1031.39346601360 1.525607431949 -1031.39361703228 -0.000151018682 -1028.08575477413 3.307862258155 -1032.13723249006 -4.051477715934 -1027.78368336884 4.353549121216 -1032.78267861918 -4.998995250341 -1032.94415723700 -0.161478617815 -1032.95582602152 -0.011668784525 -1033.03132165974 -0.075495638221 -1033.05057082632 -0.019249166576 -1033.05303033184 -0.002459505519 -1033.05327118466 -0.000240852820 -1033.05329586348 -0.000024678817 -1033.05330940996 -0.000013546486 -1033.05331108520 -0.000001675241 -1033.05331142544 -0.000000340241 -1033.05331145764 -0.000000032200 -1033.05331146031 -0.000000002663 -1033.05331146108 -0.000000000770 -1033.05331146123 -0.000000000151 -1033.05331146125 -0.000000000020 -1033.05331146124 0.000000000006 -1033.05331146 29 1.028073865042e+03 -6.067045522296e+03 2.177589231792e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645279. IVT= 237778 IEndB= 237778 NGot= 939524096 MDV= 289611238 LenX= 289611238 LenY= 289538973 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659420984. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.54D-14 1.00D-09 XBig12= 3.86D+03 5.69D+01. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.54D-14 1.00D-09 XBig12= 1.01D+03 1.24D+01. 138 vectors produced by pass 2 Test12= 1.54D-14 1.00D-09 XBig12= 1.87D+00 9.45D-02. 138 vectors produced by pass 3 Test12= 1.54D-14 1.00D-09 XBig12= 1.12D-03 1.98D-03. 76 vectors produced by pass 4 Test12= 1.54D-14 1.00D-09 XBig12= 2.01D-07 3.23D-05. 6 vectors produced by pass 5 Test12= 1.54D-14 1.00D-09 XBig12= 1.73D-11 3.88D-07. 2 vectors produced by pass 6 Test12= 1.54D-14 1.00D-09 XBig12= 2.68D-15 4.27D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 636 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 350.990 41.963 255.759 -7.712 11.089 138.767 733.097 156.284 492.748 11.509 46.145 237.861 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4751.300S Mon May 1 21:46:38 2017 -18.80061 -18.79870 -18.78666 -18.77101 -14.21046 -13.98138 -10.00777 -10.00561 -9.98142 -9.94889 -9.94788 -9.94692 -9.93977 -9.93593 -9.91881 -9.91321 -9.91196 -9.90953 -9.90183 -9.89142 -9.87827 -9.87642 -1.10860 -0.97339 -0.96196 -0.95141 -0.82900 -0.81986 -0.75612 -0.72991 -0.71770 -0.68562 -0.67745 -0.65744 -0.64349 -0.63014 -0.59833 -0.56880 -0.56222 -0.54660 -0.54162 -0.50694 -0.49270 -0.48785 -0.47296 -0.46832 -0.45662 -0.44681 -0.43735 -0.43231 -0.42922 -0.42528 -0.41587 -0.40506 -0.39752 -0.38268 -0.37636 -0.37204 -0.37056 -0.36558 -0.36242 -0.35624 -0.35189 -0.34189 -0.32744 -0.32637 -0.32261 -0.32109 -0.31172 -0.30592 -0.30025 -0.29786 -0.29524 -0.29012 -0.28159 -0.26934 -0.26770 -0.25638 -0.24490 -0.23177 -0.23080 -0.21438 -0.15259 -0.13546 -0.10921 -0.06246 -0.03566 0.02951 0.05960 0.06881 0.07163 0.08088 0.08814 0.09574 0.10066 0.10767 0.10828 0.11496 0.12231 0.12452 0.12971 0.13432 0.13663 0.13938 0.14312 0.14734 0.15666 0.16042 0.16295 0.16548 0.17024 0.17220 0.17627 0.17730 0.18369 0.18821 0.19144 0.19539 0.20288 0.20725 0.20888 0.20986 0.21454 0.21924 0.22947 0.23057 0.23729 0.24389 0.24590 0.24778 0.25377 0.25435 0.26078 0.26736 0.27406 0.27558 0.28200 0.29232 0.29516 0.30410 0.30708 0.31244 0.31973 0.32462 0.33138 0.33420 0.34149 0.34380 0.34668 0.35227 0.36019 0.36532 0.37056 0.38086 0.38398 0.38745 0.39188 0.40558 0.41356 0.41690 0.42266 0.43252 0.43471 0.44082 0.45596 0.46003 0.46487 0.48076 0.48377 0.49404 0.50738 0.51260 0.51735 0.52252 0.52872 0.53729 0.56146 0.57104 0.57746 0.60124 0.60707 0.62871 0.63465 0.64250 0.65526 0.68551 0.69569 0.73023 0.73571 0.75415 0.77647 0.78534 0.80611 0.81603 0.81818 0.85640 0.85820 0.86516 0.87583 0.91065 0.92258 0.92526 0.93072 0.94351 0.94783 0.95675 0.96301 0.97872 0.98332 0.99036 1.00068 1.01926 1.02706 1.04154 1.05896 1.06926 1.07359 1.08387 1.09150 1.09685 1.10280 1.10729 1.12314 1.13470 1.14338 1.15961 1.16647 1.16985 1.18088 1.20623 1.21464 1.22368 1.23696 1.26643 1.29367 1.32200 1.34292 1.38191 1.40153 1.43705 1.46253 1.51113 1.58106 1.66587 1.71649 1.81850 22.26697 22.49432 22.50464 22.53010 22.54460 22.55645 22.56505 22.58515 22.62537 22.63449 22.64363 22.65340 22.65702 22.65996 22.66627 22.74811 31.33418 31.53258 41.45398 41.52537 41.54281 41.58262 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 43 44 45 46 O O O O N N 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 H H H H -0.273931 -0.214699 -0.205282 -0.186481 -0.088341 0.016666 -0.397676 -0.383941 -0.327453 -0.261022 0.129733 0.224792 -0.679138 -0.692491 -0.478165 0.132103 0.245636 -0.360266 -0.333180 -0.341280 -0.247279 -0.688698 0.223709 0.224410 0.216359 0.220616 0.186021 0.240885 0.232603 0.248173 0.222088 0.218727 0.215392 0.226887 0.211303 0.210367 0.244160 0.217887 0.222969 0.219063 0.241889 0.282038 0.243835 0.205106 0.209642 0.226263 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 O O O O N N C C C C C C C C C C C C C C C C -0.273931 -0.214699 -0.205282 -0.186481 -0.088341 0.016666 0.050444 0.053034 0.099453 0.219753 0.129733 0.224792 -0.022931 -0.043934 -0.016118 0.132103 0.245636 0.081766 -0.091291 -0.059242 -0.003444 -0.047687 0.00000 -9.86570948e-01 1.87801557e+00 5.00607942e-01 3.50989997e+02 4.19634972e+01 2.55759180e+02 -7.71180467e+00 1.10890774e+01 1.38766728e+02 -11.5335 -3.7650 -0.0007 -0.0005 0.0005 3.7276 11.2237 22.6147 27.6390 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 2.6282 22.5683 27.6002 33.1561 44.9788 45.3437 57.5797 61.4042 71.0420 84.4107 102.3714 117.9530 151.3651 158.8194 168.4412 204.4272 212.5085 222.3427 223.9308 237.4673 254.9161 271.2729 279.4105 284.6286 321.8947 338.1947 361.9886 380.3104 400.6473 424.0401 458.1623 482.0106 493.1646 536.7928 567.0091 587.9204 599.5175 658.0135 690.2650 725.4435 740.4697 750.1246 755.1013 773.5154 785.7296 796.5499 808.7762 825.2648 830.8510 875.2781 892.7614 899.7629 906.6281 932.4863 973.0588 983.9524 1021.5347 1040.8299 1054.8406 1063.0771 1066.3090 1075.8667 1084.0011 1089.2216 1094.6542 1112.1571 1117.7572 1145.9183 1158.3338 1184.4524 1201.7727 1207.7649 1217.0394 1219.7440 1235.9999 1243.3373 1278.0510 1281.0633 1295.2650 1297.3110 1321.5827 1335.5747 1341.7329 1347.4106 1353.2128 1361.3984 1374.6862 1377.1592 1381.9763 1386.8186 1393.5671 1420.7808 1432.7798 1448.7454 1458.1198 1463.5247 1466.5497 1471.8786 1473.3445 1477.0141 1478.2452 1480.2691 1484.5205 1490.2993 1498.0037 1560.8376 1589.5459 1601.2476 2868.6090 2947.1130 2955.5643 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