Gaussian 09 GINC-KIMIK2021 CBGUSER 000101903 EM64L-G09RevD.01 27-Jul-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 376.24109999999973 0 1 AuxInfo=1/0/N:29,27,28,13,21,22,12,19,20,23,24,14,18,17,26,11,16,15,25,9,10,7,6,5,8,2,1,3,4/E:(2,3)(5,6)(8,9)(10,11)(20,21)(28,29)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,22.2,26.1,27.1,28.1,29.1/rA:51O1O1O1O1NNN2NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;;;s5s6;s11;s12;s7s13;s1s5;s2s6;s15;s16;s17;s17;s18;s18;s19;s20;s7s9s10;s8s23s24;s21;s22;s27s28;s11;s12;s12;s13;s13;s5;s6;s14;s14;s19;s20;s21;s22;s23;s24;s27;s28;s29;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10116.inp" -scrdir="/scratch/" chk=000101903.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000101903 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 16 16 16 16 14 14 14 14 14 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 27 27 28 28 29 15 16 8 8 11 15 35 11 16 36 14 25 26 25 48 49 25 50 51 12 30 13 31 32 14 33 34 37 38 17 18 19 20 21 22 23 39 24 40 27 41 28 42 26 43 26 44 29 45 29 46 47 1.2279 1.228 1.2549 1.255 1.4575 1.3865 1.0136 1.4565 1.3854 1.0138 1.4641 1.2967 1.4197 1.3772 1.0143 1.0137 1.375 1.0141 1.0141 1.5393 1.097 1.5366 1.0971 1.0976 1.5263 1.0959 1.0967 1.0968 1.0968 1.485 1.4844 1.3949 1.3949 1.3951 1.395 1.3947 1.0869 1.3949 1.0859 1.3949 1.0868 1.3949 1.0859 1.3949 1.087 1.3949 1.0871 1.3947 1.0861 1.3949 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 A84 A85 11 11 15 11 11 16 14 3 3 4 25 25 48 25 25 50 5 5 5 6 6 12 11 11 11 13 13 31 12 12 12 14 14 33 7 7 7 13 13 37 1 1 5 2 2 6 15 15 19 16 16 21 17 17 23 17 17 24 18 18 27 18 18 28 19 19 26 20 20 26 7 7 9 8 8 23 21 21 29 22 22 29 27 27 28 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 15 35 35 16 36 36 25 4 26 26 48 49 49 50 51 51 6 12 30 12 30 30 13 31 32 31 32 32 14 33 34 33 34 34 13 37 38 37 38 38 5 17 17 6 18 18 19 20 20 21 22 22 23 39 39 24 40 40 27 41 41 28 42 42 26 43 43 26 44 44 9 10 10 23 24 24 29 45 45 29 46 46 28 47 47 122.7144 116.2771 120.9541 123.0173 116.0974 120.8295 116.7426 122.0085 118.9991 118.9924 120.9978 122.2641 116.738 121.5315 121.0841 117.3843 110.453 111.5916 107.4895 112.0943 107.4079 107.5614 114.3417 108.4989 108.9151 109.3591 108.6992 106.759 112.242 109.9421 109.5363 108.557 109.2197 107.2085 110.0321 110.4692 110.3235 109.2362 108.2261 108.5023 125.0934 119.2485 115.6479 125.015 119.288 115.6909 119.994 120.0049 120.001 119.9955 120.0069 119.9976 120.0097 121.0349 118.9549 119.9951 122.3823 117.5919 119.9994 121.0747 118.9254 119.9905 122.4224 117.5559 119.9902 117.9785 122.0313 119.9948 118.0067 121.9972 127.8695 120.2989 111.8316 119.9839 120.0068 120.0093 120.0057 120.0108 119.9834 120.0092 120.0349 119.9543 119.9976 120.0033 119.9989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 35 35 35 11 11 35 35 16 16 16 36 36 36 11 11 36 36 25 25 25 14 14 3 3 4 4 48 48 49 49 50 50 51 51 5 5 5 6 6 6 30 30 30 11 11 11 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 1 1 5 5 2 2 6 6 15 15 20 20 15 15 19 19 16 16 22 22 16 16 21 21 17 17 39 39 17 17 40 40 18 18 41 41 18 18 42 42 19 19 43 43 20 20 44 44 21 21 45 45 22 22 46 46 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 11 11 11 11 11 11 15 15 15 15 11 11 11 11 11 11 16 16 16 16 14 14 14 25 25 26 26 26 26 25 25 25 25 25 25 25 25 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 29 6 12 30 6 12 30 1 17 1 17 5 12 30 5 12 30 2 18 2 18 13 37 38 9 10 23 24 23 24 7 10 7 10 7 9 7 9 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 7 37 38 7 37 38 7 37 38 19 20 19 20 21 22 21 22 23 39 23 39 24 40 24 40 27 41 27 41 28 42 28 42 26 43 26 43 26 44 26 44 29 45 29 45 29 46 29 46 8 24 8 24 8 23 8 23 28 47 28 47 27 47 27 47 146.6717 -87.9247 29.7808 -30.6676 94.736 -147.5585 0.0027 178.8309 177.2207 -3.9511 -147.1383 87.7431 -30.1969 30.1617 -94.9568 147.1031 0.0022 -179.0918 -177.174 3.732 177.8447 -61.4641 58.5008 -0.004 179.9969 -0.0023 179.9669 179.9888 -0.042 -179.9836 0.0155 0.1639 -179.8369 179.9321 -0.0671 0.0237 -179.9755 -61.9325 175.7226 59.8698 62.5566 -59.7883 -175.6412 -179.5947 58.0604 -57.7925 177.8632 56.9233 -60.6375 -60.2619 178.7981 61.2373 55.9427 -64.9973 177.442 61.2445 -60.1859 -178.1401 -177.0211 61.5485 -56.4057 -60.4358 178.1338 60.1796 -28.0802 151.9011 153.0186 -27.0001 27.8782 -152.1445 -152.9725 27.0047 179.9793 -0.2958 -0.0021 179.7229 -179.9798 -2.0462 0.0016 177.9352 179.9924 0.2588 0.0151 -179.7184 -179.9842 2.0965 -0.007 -177.9262 0.0067 179.932 -179.724 0.2014 -0.0057 179.5781 -178.0368 1.547 -0.0176 -179.965 179.7216 -0.2257 0.0013 -179.535 178.0202 -1.5161 179.9584 -0.0108 0.0362 -179.933 -179.9589 0.0103 0.4744 -179.5564 0.012 179.9115 179.9593 -0.1412 -0.0038 -179.9033 179.5329 -0.3666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 267 306 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 51 51 51 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= 23871 NPrTT= 122940 LenC2= 17746 LenP2D= 53011. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 5.34D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 Using GEDIIS/GDIIS optimizer. local minimum Step number 57 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00218 0.00308 0.00322 0.00398 0.00541 0.00731 0.00862 0.00953 0.01009 0.01317 0.01363 0.01431 0.01616 0.01705 0.01796 0.01837 0.01946 0.01975 0.02121 0.02129 0.02145 0.02149 0.02151 0.02155 0.02156 0.02157 0.02157 0.02157 0.02157 0.02158 0.02160 0.02165 0.02171 0.02369 0.02812 0.02907 0.03547 0.03821 0.03882 0.04363 0.04494 0.04730 0.04927 0.04985 0.05623 0.06337 0.06774 0.07299 0.08506 0.08624 0.09682 0.09982 0.11046 0.12127 0.12905 0.12968 0.14061 0.14520 0.14918 0.15189 0.15819 0.15916 0.15947 0.15976 0.15999 0.16000 0.16005 0.16066 0.16146 0.16516 0.18695 0.20096 0.21475 0.21796 0.22006 0.22024 0.22039 0.22815 0.23321 0.23516 0.23838 0.24376 0.24561 0.24853 0.24999 0.25004 0.25126 0.25373 0.26072 0.26225 0.26685 0.27368 0.28166 0.29092 0.30550 0.32307 0.33411 0.33827 0.33984 0.34005 0.34058 0.34092 0.34186 0.34464 0.35023 0.35155 0.35163 0.35180 0.35202 0.35249 0.35261 0.35266 0.35347 0.35453 0.35728 0.37006 0.40586 0.41767 0.42083 0.42313 0.42426 0.42726 0.43754 0.44806 0.45288 0.45326 0.45444 0.45704 0.45868 0.46367 0.46425 0.46469 0.46490 0.46758 0.46993 0.47547 0.47904 0.48589 0.49252 0.50726 0.51137 0.67236 0.76970 0.81417 0.86177 0.90687 1.36985 RFO step: Lambda=-4.16494347D-08. 1 2 3 0.00122815 0.00000113 0.00000000 0.00000091 0.00000009 0.00000009 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 R47 R48 R49 R50 R51 R52 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 A83 A84 A85 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 2.40936 2.41210 2.43975 2.44166 2.82379 2.60375 1.93072 2.76562 2.61804 2.02207 2.80071 2.50072 2.80534 2.63945 1.92182 1.91895 2.62782 1.92308 1.92737 2.92307 2.09335 2.93562 2.09273 2.08494 2.92086 2.09124 2.09260 2.10954 2.10617 2.85893 2.85516 2.68127 2.68395 2.68133 2.68410 2.65711 2.06773 2.66015 2.07018 2.66463 2.06926 2.67392 2.07098 2.66987 2.06531 2.66778 2.06527 2.67643 2.07037 2.67278 2.07108 2.07090 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0.00000 0.00000 0.00002 -0.00005 0.00003 -0.00001 0.00002 -0.00001 -0.00062 -0.00051 -0.00069 -0.00163 -0.00152 -0.00170 -0.00003 -0.00003 0.00098 0.00099 0.00016 0.00007 0.00013 0.00087 0.00078 0.00084 -0.00005 0.00003 -0.00084 -0.00076 0.00013 0.00001 0.00010 0.00060 0.00106 -0.00003 -0.00005 0.00001 -0.00001 0.00245 0.00201 0.00038 -0.00006 0.00262 0.00303 0.00109 0.00150 -0.00083 -0.00087 -0.00078 -0.00070 -0.00074 -0.00065 -0.00066 -0.00070 -0.00061 0.00016 0.00022 0.00022 0.00019 0.00026 0.00025 0.00015 0.00022 0.00021 0.00037 0.00051 0.00044 0.00033 0.00047 0.00041 0.00030 0.00044 0.00037 0.00124 0.00137 0.00123 0.00137 -0.00026 -0.00021 -0.00033 -0.00028 0.00006 0.00002 -0.00007 -0.00012 -0.00008 -0.00002 0.00006 0.00012 0.00006 0.00007 0.00001 0.00002 -0.00009 -0.00015 -0.00004 -0.00010 0.00004 0.00001 0.00008 0.00006 -0.00001 0.00002 -0.00007 -0.00005 0.00003 0.00003 0.00001 0.00001 0.00004 0.00005 0.00010 0.00011 0.00000 0.00002 0.00001 0.00004 -0.00001 -0.00003 -0.00004 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0.00007 -0.00001 0.00002 -0.00008 -0.00005 0.00003 0.00003 0.00002 0.00001 0.00004 0.00006 0.00011 0.00012 0.00000 0.00002 0.00002 0.00004 -0.00001 -0.00003 -0.00004 -0.00006 -0.00003 -0.00003 -0.00003 -0.00003 0.00000 0.00000 -0.00002 -0.00002 2.40942 2.41211 2.43976 2.44168 2.82365 2.60370 1.93069 2.76563 2.61801 2.02226 2.80069 2.50076 2.80533 2.63944 1.92179 1.91891 2.62765 1.92297 1.92731 2.92319 2.09333 2.93560 2.09272 2.08496 2.92087 2.09123 2.09261 2.10953 2.10618 2.85891 2.85521 2.68128 2.68397 2.68136 2.68410 2.65711 2.06773 2.66015 2.07018 2.66462 2.06927 2.67395 2.07099 2.66986 2.06532 2.66779 2.06527 2.67645 2.07037 2.67277 2.07108 2.07090 2.11896 2.02052 2.10277 2.08255 2.01743 2.15472 2.06794 2.16436 2.05951 2.05932 2.11288 2.09041 2.06040 2.10088 2.05274 2.05036 1.88884 1.94133 1.85655 1.94565 1.92378 1.90567 2.00684 1.87886 1.85177 1.92133 1.93222 1.86632 1.99031 1.91366 1.91788 1.87346 1.90977 1.85336 1.94320 1.93976 1.93532 1.88762 1.88716 1.86806 2.13374 2.11116 2.03827 2.13823 2.10804 2.03680 2.04403 2.15423 2.08456 2.05109 2.14769 2.08289 2.10751 2.05770 2.11794 2.10507 2.10651 2.07112 2.10247 2.05896 2.12161 2.09596 2.09652 2.09033 2.06856 2.12868 2.08595 2.06954 2.12900 2.08463 2.18030 2.10391 1.99888 2.07851 2.07366 2.13099 2.09616 2.09286 2.09411 2.09889 2.08878 2.09541 2.08983 2.09692 2.09635 2.83608 -1.30417 0.76912 -0.00329 2.13964 -2.07025 0.09713 -3.04996 2.92245 -0.22464 -1.35583 2.78705 0.66784 2.03103 -0.10927 -2.22848 0.00409 3.12951 2.88008 -0.27769 -2.92996 -0.82438 1.25126 -0.11727 3.00794 -0.00432 -3.13774 3.13719 0.00378 2.81775 -0.30833 -0.10886 3.04824 2.71739 -0.43896 0.00316 3.12999 -1.13790 2.99712 1.00394 0.97200 -1.17618 3.11383 3.10170 0.95353 -1.03965 -1.78152 2.40064 0.36984 0.34380 -1.75723 2.49517 2.40359 0.30256 -1.72823 1.02369 -1.11225 -3.12939 -3.13611 1.01113 -1.00601 -1.13207 3.01517 0.99804 -0.33116 2.78119 2.81585 -0.35498 -0.36561 2.71636 2.79186 -0.40935 3.13196 -0.00147 0.01838 -3.11505 -3.12593 -0.01812 -0.01422 3.09359 3.10371 -0.01968 0.01944 -3.10396 -3.08914 0.02295 -0.00820 3.10388 -0.00877 3.13386 3.12437 -0.01618 0.00067 3.13676 -3.10782 0.02827 -0.01604 3.13657 3.10669 -0.02388 -0.00641 3.11972 -3.11860 0.00753 -3.13836 -0.00522 0.00222 3.13535 -3.14079 0.00924 0.00617 -3.12699 0.00127 -3.12604 3.13184 0.00453 0.00993 3.13724 -3.11615 0.01117 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000008 0.006500 0.001228 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.182293e-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 R47 R48 R49 R50 R51 R52 1 2 3 4 5 5 5 6 6 6 7 7 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 27 27 28 28 29 15 16 8 8 11 15 35 11 16 36 14 25 26 25 48 49 25 50 51 12 30 13 31 32 14 33 34 37 38 17 18 19 20 21 22 23 39 24 40 27 41 28 42 26 43 26 44 29 45 29 46 47 1.275 1.2764 1.2911 1.2921 1.4943 1.3778 1.0217 1.4635 1.3854 1.07 1.4821 1.3233 1.4845 1.3967 1.017 1.0155 1.3906 1.0177 1.0199 1.5468 1.1078 1.5535 1.1074 1.1033 1.5457 1.1066 1.1074 1.1163 1.1145 1.5129 1.5109 1.4189 1.4203 1.4189 1.4204 1.4061 1.0942 1.4077 1.0955 1.4101 1.095 1.415 1.0959 1.4128 1.0929 1.4117 1.0929 1.4163 1.0956 1.4144 1.096 1.0959 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 A84 A85 11 11 15 11 11 16 14 3 3 4 25 25 48 25 25 50 5 5 5 6 6 12 11 11 11 13 13 31 12 12 12 14 14 33 7 7 7 13 13 37 1 1 5 2 2 6 15 15 19 16 16 21 17 17 23 17 17 24 18 18 27 18 18 28 19 19 26 20 20 26 7 7 9 8 8 23 21 21 29 22 22 29 27 27 28 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 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 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 15 35 35 16 36 36 25 4 26 26 48 49 49 50 51 51 6 12 30 12 30 30 13 31 32 31 32 32 14 33 34 33 34 34 13 37 38 37 38 38 5 17 17 6 18 18 19 20 20 21 22 22 23 39 39 24 40 40 27 41 41 28 42 42 26 43 43 26 44 44 9 10 10 23 24 24 29 45 45 29 46 46 28 47 47 121.4128 115.7626 120.4636 119.323 115.5993 123.4552 118.4763 124.0086 118.0014 117.9901 121.0351 119.7781 118.0454 120.3504 117.6173 117.4562 108.2191 111.2298 106.3774 111.4748 110.22 109.1932 114.9798 107.6503 106.1024 110.0829 110.706 106.9361 114.0363 109.6447 109.8824 107.3454 109.4192 106.1921 111.3372 111.1442 110.8828 108.1552 108.1261 107.0277 122.2637 120.9619 116.7737 122.5094 120.7847 116.6992 117.1198 123.4201 119.439 117.5227 123.0485 119.3418 120.7494 117.9018 121.3471 120.6103 120.6878 118.6742 120.4615 117.9719 121.5582 120.0898 120.1211 119.7677 118.5195 121.9642 119.5162 118.5755 121.9822 119.4415 124.9312 120.554 114.5085 119.0892 118.8114 122.0976 120.1013 119.912 119.9837 120.2566 119.6808 120.0566 119.739 120.1436 120.1123 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 35 35 35 11 11 35 35 16 16 16 36 36 36 11 11 36 36 25 25 25 14 14 3 3 4 4 48 48 49 49 50 50 51 51 5 5 5 6 6 6 30 30 30 11 11 11 31 31 31 32 32 32 12 12 12 33 33 33 34 34 34 1 1 5 5 2 2 6 6 15 15 20 20 15 15 19 19 16 16 22 22 16 16 21 21 17 17 39 39 17 17 40 40 18 18 41 41 18 18 42 42 19 19 43 43 20 20 44 44 21 21 45 45 22 22 46 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 11 11 11 11 11 11 15 15 15 15 11 11 11 11 11 11 16 16 16 16 14 14 14 25 25 26 26 26 26 25 25 25 25 25 25 25 25 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 27 27 27 27 28 28 28 28 26 26 26 26 26 26 26 26 29 29 29 29 29 29 29 6 12 30 6 12 30 1 17 1 17 5 12 30 5 12 30 2 18 2 18 13 37 38 9 10 23 24 23 24 7 10 7 10 7 9 7 9 13 31 32 13 31 32 13 31 32 14 33 34 14 33 34 14 33 34 7 37 38 7 37 38 7 37 38 19 20 19 20 21 22 21 22 23 39 23 39 24 40 24 40 27 41 27 41 28 42 28 42 26 43 26 43 26 44 26 44 29 45 29 45 29 46 29 46 8 24 8 24 8 23 8 23 28 47 28 47 27 47 27 162.5309 -74.6941 44.1071 -0.0922 122.6828 -118.516 5.5678 -174.7484 167.3851 -12.9311 -77.6832 159.691 38.266 116.3306 -6.2952 -127.7202 0.24 179.3078 165.0659 -15.8663 -167.8835 -47.2365 71.6842 -6.7547 172.282 -0.2458 -179.7759 179.7472 0.2171 161.3047 -17.7836 -6.246 174.6657 155.538 -25.3299 0.1249 179.2569 -65.1549 171.7682 57.5612 55.7265 -67.3505 178.4426 177.7465 54.6696 -59.5374 -102.0853 137.5293 21.1727 19.6827 -100.7026 142.9408 137.7027 17.3173 -99.0393 58.6334 -63.7543 -179.3243 -179.7024 57.9099 -57.66 -64.8757 172.7366 57.1667 -19.0477 159.2693 161.2641 -20.419 -20.9328 155.6481 159.9822 -23.4369 179.4443 -0.0849 1.0573 -178.4718 -179.098 -1.0375 -0.8182 177.2424 177.826 -1.1322 1.1135 -177.8447 -176.9891 1.3242 -0.4675 177.8457 -0.5045 179.5562 179.0083 -0.931 0.0386 179.7216 -178.0605 1.6225 -0.9208 179.7106 177.9994 -1.3692 -0.3697 178.7436 -178.6889 0.4244 -179.8144 -0.3005 0.1264 179.6404 -179.9531 0.5316 0.3556 -179.1596 0.0744 -179.1072 179.4426 0.2609 0.569 179.7509 -178.541 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 376.24109999999973 AuxInfo=1/0/N:29,27,28,13,21,22,12,19,20,23,24,14,18,17,26,11,16,15,25,9,10,7,6,5,8,2,1,3,4/E:(2,3)(5,6)(8,9)(10,11)(20,21)(28,29)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,22.2,26.1,27.1,28.1,29.1/rA:51O1O1O1O1NNN2NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;;;s5s6;s11;s12;s7s13;s1s5;s2s6;s15;s16;s17;s17;s18;s18;s19;s20;s7s9s10;s8s23s24;s21;s22;s27s28;s11;s12;s12;s13;s13;s5;s6;s14;s14;s19;s20;s21;s22;s23;s24;s27;s28;s29;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1551074 0.0702927 0.0544399 -14.04385 -14.03216 -14.01413 -13.99972 -13.94377 -10.01826 -10.00216 -9.99029 -9.98291 -9.97727 -9.95064 -9.94743 -9.94514 -9.94448 -9.93830 -9.92051 -9.91713 -9.91424 -9.91363 -9.91191 -9.91171 -9.91049 -9.88856 -9.88174 -1.15040 -0.98591 -0.97954 -0.96999 -0.90030 -0.89308 -0.84484 -0.83681 -0.79771 -0.79607 -0.79361 -0.77423 -0.72468 -0.71971 -0.70131 -0.69190 -0.68348 -0.65536 -0.60934 -0.59300 -0.58288 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0.30691 0.30931 0.31505 0.32323 0.32648 0.33026 0.33770 0.33974 0.34499 0.34886 0.35222 0.35696 0.36144 0.36392 0.36883 0.37734 0.38011 0.38142 0.38604 0.38795 0.39068 0.39456 0.40102 0.40405 0.41210 0.41428 0.41467 0.41915 0.42519 0.42679 0.43633 0.44127 0.45071 0.45534 0.45753 0.46501 0.47200 0.47418 0.47849 0.48130 0.48810 0.49287 0.50003 0.50463 0.52318 0.53056 0.53556 0.53968 0.54914 0.55832 0.56175 0.56306 0.57055 0.59116 0.60169 0.60975 0.61306 0.61920 0.62619 0.64115 0.64313 0.64956 0.66107 0.66605 0.67291 0.67657 0.67842 0.69561 0.70078 0.71342 0.72163 0.73093 0.73268 0.75185 0.75507 0.76193 0.76569 0.79038 0.79779 0.80060 0.81595 0.81910 0.83433 0.86638 0.87365 0.88315 0.89018 0.89153 0.89791 0.90260 0.91271 0.91703 0.93377 0.93951 0.94469 0.95320 0.95977 0.96346 0.97281 0.98396 1.00129 1.00384 1.01937 1.03120 1.03427 1.05658 1.07004 1.07802 1.09526 1.10584 1.10863 1.11387 1.12811 1.14235 1.15571 1.17739 1.18645 1.19790 1.23773 1.25138 1.26175 1.26547 1.31484 1.32066 1.32906 1.34081 1.36946 1.40621 1.43420 1.44056 1.45040 1.48857 1.50287 1.55055 1.56453 1.68881 1.71790 1.77544 22.24613 22.28679 22.41123 22.48733 22.50103 22.51890 22.53996 22.55058 22.56518 22.58791 22.59087 22.63795 22.65527 22.66830 22.68094 22.69170 22.69945 22.76781 22.79251 31.34292 31.42763 31.49120 31.49243 31.51167 31.58211 41.45959 41.55121 41.56780 41.57600 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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0.18447 -1.03104 0.22086 0.54665 -0.18093 -0.12908 -0.30294 0.56662 -0.57298 0.30445 0.27884 -1.20588 0.38148 -0.15160 -0.22764 -0.01775 0.04009 0.21984 0.02041 0.05689 -0.45083 -0.33274 -0.12582 -0.16714 -0.23247 -0.21806 -0.35739 0.00071 0.21019 0.22811 -0.21759 0.17179 0.16304 -0.03664 0.11902 -0.04853 -0.06131 0.02324 0.03131 0.13716 -0.02512 0.10284 0.28478 0.57952 0.43309 -0.05050 -0.14252 -0.12303 -0.04422 0.06213 0.19884 -0.07075 0.00614 0.05509 -0.00515 0.17139 -0.22867 -0.19647 -0.15359 -0.05390 -0.20577 -0.26911 0.23810 0.13221 -0.01401 0.12759 0.00537 -0.04462 -0.01393 0.06690 0.07042 0.07976 0.11456 -0.05084 0.03553 -0.21841 -0.02601 -0.09799 -0.07513 0.07941 -0.02074 0.01050 0.20330 0.17960 -0.01807 -0.01167 0.04297 0.02372 0.00101 0.02092 0.05620 0.23565 -0.03533 0.02342 0.11322 0.10184 -0.00826 -0.06443 -0.12307 0.02600 0.03881 0.01512 -0.14424 0.03501 0.04691 0.02035 0.01192 -0.05377 0.06731 -0.04117 0.11653 0.03413 -0.02703 0.32850 -0.09545 0.09063 0.02391 -0.30129 -0.76773 0.17066 -0.32681 0.18475 -0.51260 -0.33760 -0.48713 0.13263 1.32520 1.03210 -0.56711 -0.57645 -0.46251 -0.74383 -0.05808 -0.33270 0.28952 -0.04443 0.02679 -0.07522 0.17544 -0.54698 -0.25562 -1.02877 -0.21374 -0.89524 -0.25555 0.52466 0.46515 0.08744 -0.29998 -0.12600 -0.09484 0.11142 0.03424 -0.07034 0.20135 -0.02485 0.04296 0.16609 -0.07515 0.06436 0.33946 -0.12999 0.50277 0.00665 0.01689 0.11426 -0.02208 0.09974 0.04011 -0.08675 -0.14269 0.08696 -0.15821 0.23565 0.09478 0.59238 0.26135 0.28509 0.06412 -0.06454 -0.19146 0.01149 -0.00618 0.02154 -0.04544 -0.00609 -0.00015 -0.00312 0.00301 -0.00203 0.00042 -0.01112 0.00157 0.00039 -0.00097 0.00892 -0.01037 0.00299 0.01520 -0.00273 0.00402 0.00284 0.00652 0.00243 -0.00095 0.00017 -0.04519 -0.00477 0.01242 -0.00445 -0.00447 -0.00006 0.00161 -0.00242 -0.00013 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 -5.4293 3.2926 5.0738 8.1278 -206.5126 -121.3833 -178.4722 -9.6123 -21.0942 5.8010 -37.7233 47.4061 -9.6828 -9.6123 -21.0942 5.8010 -532.6408 232.1576 24.9328 -215.4226 91.1624 -104.2079 -5.6276 -29.7452 45.3443 25.6683 -19814.4237 -4753.1017 -1685.7557 -2.5048 -885.1280 -844.9779 305.3512 -138.1092 -35.6333 -2688.0752 -3173.9962 -1399.8594 -19.0612 -92.2771 85.5596 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 376.24109999999973 AuxInfo=1/0/N:29,27,28,13,21,22,12,19,20,23,24,14,18,17,26,11,16,15,25,9,10,7,6,5,8,2,1,3,4/E:(2,3)(5,6)(8,9)(10,11)(20,21)(28,29)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,22.2,26.1,27.1,28.1,29.1/rA:51O1O1O1O1NNN2NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;;;s5s6;s11;s12;s7s13;s1s5;s2s6;s15;s16;s17;s17;s18;s18;s19;s20;s7s9s10;s8s23s24;s21;s22;s27s28;s11;s12;s12;s13;s13;s5;s6;s14;s14;s19;s20;s21;s22;s23;s24;s27;s28;s29;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2462588 0.0682726 0.0602296 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= 302 302 302 304 304 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 23871 NPrTT= 122940 LenC2= 18382 LenP2D= 55423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 5.87D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 311 312 312 312 312 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1364.09797052755 -1364.05983573262 0.038134794924 -1357.54704019114 6.512795541485 -1364.19571281298 -6.648672621840 -1363.13766796101 1.058044851966 -1364.78188449883 -1.644216537820 -1364.80116792567 -0.019283426834 -1364.82094956691 -0.019781641241 -1364.82219664310 -0.001247076189 -1364.82509626462 -0.002899621521 -1364.82556576791 -0.000469503294 -1364.82561385189 -0.000048083984 -1364.82563825608 -0.000024404183 -1364.82566224872 -0.000023992637 -1364.82568173012 -0.000019481409 -1364.82568506964 -0.000003339515 -1364.82599680780 -0.000311738158 -1364.82600706864 -0.000010260840 -1364.82600569584 0.000001372798 -1364.82600719888 -0.000001503037 -1364.82600724705 -0.000000048176 -1364.82600726026 -0.000000013206 -1364.82600726108 -0.000000000824 -1364.82600726126 -0.000000000181 -1364.82600726130 -0.000000000033 -1364.82600726 25 1.360232701053e+03 -8.247589820857e+03 2.991839976962e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 939524096 MDV= 939295299 LenX= 939295299 LenY= 939183302 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. -2.13604239e+00 1.29540017e+00 1.99617445e+00 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 8 8 8 8 7 7 7 7 7 7 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 1 1 1 1 -0.015053676 0.014698150 -0.055548801 -0.005893400 0.018952538 -0.057014587 0.034846022 -0.012060772 -0.035228506 -0.002205829 0.008004258 0.051185394 0.000044844 -0.006453261 -0.000238977 0.009912923 -0.000899593 0.001076802 0.004264037 -0.015733919 -0.002573764 0.004646616 -0.000463832 0.001742921 0.014587743 0.020806946 0.011565140 -0.025911949 0.004617428 -0.008522623 -0.007430201 0.012649063 -0.014452311 -0.002185091 0.003563692 0.004046531 -0.000204122 -0.004170361 -0.005565031 -0.008223556 -0.006229709 -0.001772187 0.003089406 -0.011073802 0.039475058 0.005147075 -0.012160266 0.037338589 -0.013872678 -0.003412525 0.005690541 0.013034098 0.006787132 0.004174677 0.006882041 -0.001946833 -0.007762522 0.007918872 0.000453609 0.011156851 -0.005073555 -0.006626093 -0.011882421 -0.000415659 -0.000525262 0.014198278 0.005393674 -0.003346726 -0.016999273 -0.007177252 0.004639605 0.017173388 -0.008698606 -0.002763048 -0.004529665 -0.023384539 0.002678536 -0.010168338 -0.004613625 -0.006164000 -0.005343811 -0.000212154 0.001000019 0.011294032 -0.006530647 -0.008702925 0.008403951 -0.000408597 -0.000461183 -0.006817164 -0.004685273 0.000568609 -0.000888466 0.004518671 0.002051996 -0.005187426 0.009730369 -0.000060007 0.003645211 -0.006238983 -0.002493671 0.004051050 0.006505216 -0.001547657 0.004563577 -0.004179167 -0.005255943 0.005468450 0.010892549 0.006436660 -0.004350430 0.004315580 0.003994032 0.012257757 -0.004484916 0.001218681 -0.004106291 -0.005261593 0.002468836 0.001700721 0.002227021 0.004141631 -0.005603291 0.003257296 0.006782334 0.000831994 0.006731572 -0.001136283 0.002445956 0.006721364 -0.000618398 0.003758795 -0.003053474 -0.004563459 -0.003012389 -0.000222206 0.000655302 0.006495590 -0.003401481 -0.004269380 0.003838198 0.000315411 0.002223462 0.000593330 0.000757118 -0.002884963 -0.000685433 -0.001074544 0.000780434 -0.000316943 0.004357256 -0.004149085 0.000397869 0.057014587 0.012164417 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1364.87926125754 -1364.87927955751 -0.000018299967 -1364.87927892108 0.000000636430 -1364.87927973918 -0.000000818106 -1364.87927973301 0.000000006179 -1364.87927974988 -0.000000016872 -1364.87927975479 -0.000000004912 -1364.87927975514 -0.000000000350 -1364.87927975508 0.000000000058 -1364.87927976 9 1.358446606723e+03 -8.410671877710e+03 3.074790279113e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 357328 IEndB= 357328 NGot= 939524096 MDV= 939295299 LenX= 939295299 LenY= 939183302 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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57.401422 57.390369 57.392000 57.390915 57.384446 57.389368 57.398457 57.382784 57.381479 80.066792 80.071882 80.073195 80.073468 80.070286 80.073842 105.851791 105.838871 105.843694 105.844021 1.358446606723D+03 PT50143.800S 2017-07-27T15:29:54.000+02:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 1.13245 0.85923 0.97140 0.84757 1.32187 1.02824 1.05426 0.43874 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22.63847 22.64910 22.66048 22.67305 22.67523 22.69655 22.75348 22.76836 31.34303 31.40342 31.48245 31.51327 31.54027 31.57250 41.45006 41.55481 41.56686 41.57734 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 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2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 H 1S|2S|31 H 1S|2S|32 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0.75488 0.57195 0.93364 0.77265 0.90824 0.15863 0.19554 0.07639 1.17438 0.81403 0.75478 0.56039 0.88441 0.77369 0.95670 0.08847 0.19678 0.16628 1.17447 0.81457 0.78700 0.16346 0.89911 0.82074 0.79725 0.01740 0.04259 0.16944 1.17442 0.81399 0.77088 0.35712 0.81163 0.82606 0.93002 -0.05287 0.17308 -0.19263 1.17442 0.81414 0.75524 0.53554 0.84982 0.87363 0.88113 0.13254 0.18510 0.02352 1.17441 0.81413 0.75375 0.52337 0.84368 0.85839 0.90269 0.11670 0.08400 0.18373 1.17444 0.81416 0.75732 0.52852 0.85322 0.85670 0.88709 0.18754 0.10481 0.06975 0.50837 0.18603 0.51159 0.26987 0.51019 0.22693 0.51382 0.27872 0.51235 0.27172 0.49308 0.18320 0.44460 0.14394 0.51224 0.28321 0.51389 0.27288 0.50710 0.20616 0.51544 0.25338 0.50934 0.21275 0.51303 0.20331 0.50634 0.20542 0.50658 0.20749 0.51530 0.25296 0.51579 0.25167 0.51551 0.25226 0.49217 0.19183 0.49237 0.15807 0.49448 0.20438 0.48450 0.15509 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 47 48 49 50 51 O O O O N N N N N N 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 H H H H -0.277864 -0.274355 -0.205069 -0.209156 -0.402158 -0.467523 -0.234945 0.026206 -0.659506 -0.642972 -0.023171 -0.448740 -0.425244 -0.445921 0.185928 0.086813 0.285372 0.256635 -0.325628 -0.331480 -0.357986 -0.408426 -0.360322 -0.369904 0.313968 0.388320 -0.225082 -0.254861 -0.233555 0.305596 0.218538 0.262879 0.207457 0.215938 0.323715 0.411453 0.204545 0.213228 0.286744 0.231177 0.277910 0.283659 0.288236 0.285934 0.231740 0.232533 0.232228 0.315997 0.349562 0.301145 0.360412 0.00000 -4.74288673e+00 2.61125715e+00 1.73240953e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -12.0552 6.6372 4.4033 14.4489 -172.1246 -153.2709 -177.6008 -3.5395 -20.0218 8.7256 -4.4591 14.3945 -9.9354 -3.5395 -20.0218 8.7256 -718.8326 131.8129 -10.6118 -183.8603 217.7667 -34.1801 -34.6094 4.4044 10.5240 22.6375 -18573.7279 -3831.6957 -1643.8699 1754.3222 -770.2946 745.5711 298.8834 335.2448 168.8293 -3178.1081 -3110.0862 -1052.6207 387.7361 -14.5688 392.8695 0 -1364.8792798 7.873E-9 1.292E-5 -3.315251,10.7019652,-7.3867142,-2.6315141,-14.885692,6.4872677 C01 [X(C19H22N6O4)] -4.7428867 2.6112571 1.7324095 @ -0.000006957 0.000008558 -0.000023898 -0.000008277 0.000000957 -0.000001942 0.000000192 -0.000000368 0.000000316 -0.000000553 -0.000000456 0.000000510 -0.000029462 -0.000005379 -0.000024818 0.000022547 -0.000064705 -0.000003704 -0.000008643 0.000005664 0.000001392 -0.000006547 0.000013198 -0.000001770 -0.000029592 0.000032840 0.000007737 -0.000002420 0.000008502 0.000022590 0.000035056 -0.000023417 0.000004193 -0.000010931 0.000030325 0.000009619 -0.000005911 -0.000011794 0.000002193 0.000019408 0.000016143 0.000002530 0.000011733 -0.000015519 0.000033399 0.000020637 0.000012139 -0.000004530 -0.000012299 0.000014887 -0.000005725 0.000001400 0.000011318 0.000009114 0.000010728 0.000004769 0.000003933 0.000000383 -0.000005400 -0.000008323 -0.000008429 -0.000008353 -0.000002240 0.000003319 -0.000002083 -0.000005165 -0.000004387 0.000002720 0.000004374 -0.000006047 0.000003391 0.000001823 -0.000033125 -0.000041505 -0.000022892 0.000016927 -0.000008201 0.000003978 0.000006488 -0.000000549 -0.000007099 -0.000012876 -0.000012565 -0.000001628 0.000000872 0.000000579 0.000001627 0.000000279 0.000006133 0.000003313 0.000005408 -0.000000768 -0.000004247 0.000002190 -0.000002128 -0.000003196 -0.000004252 -0.000000412 0.000004270 0.000006703 0.000006615 0.000000697 -0.000005816 0.000015128 0.000004720 -0.000019813 0.000034279 0.000003136 -0.000005918 -0.000009594 -0.000001451 0.000000228 -0.000003478 0.000000177 -0.000003533 0.000000408 0.000000441 0.000006082 -0.000005070 0.000008995 0.000003056 -0.000000183 -0.000000759 0.000000223 0.000001642 0.000002783 0.000000316 0.000003066 -0.000000015 -0.000001526 0.000000610 0.000000863 0.000000571 -0.000000670 -0.000002070 0.000003080 0.000000354 -0.000000585 0.000000895 -0.000000662 0.000000066 0.000003423 -0.000010905 0.000003390 0.000011332 -0.000022207 -0.000003961 0.000020213 0.000001496 -0.000015576 0.000013626 0.000020652 0.000003414 376.24109999999973 AuxInfo=1/0/N:29,27,28,13,21,22,12,19,20,23,24,14,18,17,26,11,16,15,25,9,10,7,6,5,8,2,1,3,4/E:(2,3)(5,6)(8,9)(10,11)(20,21)(28,29)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,22.2,26.1,27.1,28.1,29.1/rA:51O1O1O1O1NNN2NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;;;s5s6;s11;s12;s7s13;s1s5;s2s6;s15;s16;s17;s17;s18;s18;s19;s20;s7s9s10;s8s23s24;s21;s22;s27s28;s11;s12;s12;s13;s13;s5;s6;s14;s14;s19;s20;s21;s22;s23;s24;s27;s28;s29;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000101903 EM64L-G09RevD.01 27-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C19H22N6O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 376.24109999999973 0 1 AuxInfo=1/0/N:29,27,28,13,21,22,12,19,20,23,24,14,18,17,26,11,16,15,25,9,10,7,6,5,8,2,1,3,4/E:(2,3)(5,6)(8,9)(10,11)(20,21)(28,29)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,22.2,26.1,27.1,28.1,29.1/rA:51O1O1O1O1NNN2NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;;;s5s6;s11;s12;s7s13;s1s5;s2s6;s15;s16;s17;s17;s18;s18;s19;s20;s7s9s10;s8s23s24;s21;s22;s27s28;s11;s12;s12;s13;s13;s5;s6;s14;s14;s19;s20;s21;s22;s23;s24;s27;s28;s29;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12751.inp" -scrdir="/scratch/" chk=000101903-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 000101903 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 16 16 16 16 14 14 14 14 14 14 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 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 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 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 0 0 0 0 2 2 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000136 0.000037 0.084099 0.024213 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.621860e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2612.5557341610 334 784 334 105 105 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 51 51 51 1.00e+00 60 F C19H22N6O4 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 0 0 0 0 0 376.24109999999973 AuxInfo=1/0/N:29,27,28,13,21,22,12,19,20,23,24,14,18,17,26,11,16,15,25,9,10,7,6,5,8,2,1,3,4/E:(2,3)(5,6)(8,9)(10,11)(20,21)(28,29)/CRV:1.3,2.3,3.3,5.3,6.3,8.3,9.3,10.3,11.3,13.3,14.3,15.3,17.3,18.3,19.3,22.2,26.1,27.1,28.1,29.1/rA:51O1O1O1O1NNN2NNNCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3s4;;;s5s6;s11;s12;s7s13;s1s5;s2s6;s15;s16;s17;s17;s18;s18;s19;s20;s7s9s10;s8s23s24;s21;s22;s27s28;s11;s12;s12;s13;s13;s5;s6;s14;s14;s19;s20;s21;s22;s23;s24;s27;s28;s29;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2462588 0.0682726 0.0602296 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= 23871 NPrTT= 122940 LenC2= 18382 LenP2D= 55423. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 334 RedAO= T EigKep= 5.87D-04 NBF= 334 NBsUse= 334 1.00D-06 EigRej= -1.00D+00 NBFU= 334 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= 311 311 312 312 312 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1364.19223516258 -1364.17268805327 0.019547109312 -1358.08158671863 6.091101334638 -1364.30742585271 -6.225839134080 -1362.79409853691 1.513327315803 -1364.82508588627 -2.030987349367 -1364.83759863489 -0.012512748615 -1364.87162467302 -0.034026038130 -1364.87152738519 0.000097287828 -1364.87849338448 -0.006965999291 -1364.87901081500 -0.000517430517 -1364.87903312305 -0.000022308050 -1364.87921271505 -0.000179592004 -1364.87913874741 0.000073967647 -1364.87923076139 -0.000092013981 -1364.87923025194 0.000000509448 -1364.87923191076 -0.000001658827 -1364.87923260305 -0.000000692282 -1364.87923280147 -0.000000198421 -1364.87923280874 -0.000000007273 -1364.87923280912 -0.000000000381 -1364.87923280937 -0.000000000247 -1364.87923280935 0.000000000019 -1364.87923281 23 1.358446842563e+03 -8.410672603505e+03 3.074790793971e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 357880 IEndB= 357880 NGot= 939524096 MDV= 939294747 LenX= 939294747 LenY= 939182750 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523248 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= 640000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.40D-14 1.00D-09 XBig12= 7.33D+02 1.28D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.40D-14 1.00D-09 XBig12= 3.59D+02 4.77D+00. 153 vectors produced by pass 2 Test12= 2.40D-14 1.00D-09 XBig12= 9.91D-01 7.45D-02. 153 vectors produced by pass 3 Test12= 2.40D-14 1.00D-09 XBig12= 1.03D-03 2.68D-03. 116 vectors produced by pass 4 Test12= 2.40D-14 1.00D-09 XBig12= 1.50D-07 3.90D-05. 18 vectors produced by pass 5 Test12= 2.40D-14 1.00D-09 XBig12= 2.18D-11 8.14D-07. 3 vectors produced by pass 6 Test12= 2.40D-14 1.00D-09 XBig12= 5.88D-15 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 749 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 278.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.727 -6.221 240.801 16.859 -8.612 225.906 609.018 -14.010 412.013 77.132 -42.863 536.663 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9599.600S 2017-07-27T16:10:26.000+02:00 -18.79900 -18.79876 -18.73559 -18.72443 -14.20950 -14.03967 -14.02873 -14.02699 -14.00412 -13.98688 -10.02668 -10.00619 -9.99340 -9.97759 -9.97110 -9.94570 -9.94085 -9.94006 -9.93810 -9.93769 -9.93002 -9.92615 -9.92195 -9.92164 -9.92052 -9.91832 -9.91393 -9.90311 -9.89707 -1.10791 -0.95254 -0.94963 -0.93632 -0.91872 -0.86261 -0.82131 -0.82049 -0.81464 -0.80749 -0.78796 -0.74638 -0.71952 -0.70792 -0.69766 -0.68700 -0.66823 -0.64890 -0.60817 -0.58027 -0.57824 -0.57338 -0.55941 -0.55338 -0.53871 -0.52846 -0.52222 -0.51732 -0.50635 -0.49965 -0.49033 -0.47861 -0.46695 -0.45542 -0.45314 -0.44650 -0.43417 -0.43150 -0.42555 -0.42347 -0.41727 -0.41411 -0.40905 -0.40354 -0.39553 -0.38616 -0.38227 -0.37521 -0.37414 -0.36807 -0.36036 -0.35118 -0.34788 -0.34177 -0.33914 -0.32710 -0.32431 -0.32055 -0.31019 -0.30602 -0.30268 -0.29949 -0.26830 -0.25718 -0.25527 -0.25399 -0.24881 -0.24208 -0.23836 -0.23683 -0.23482 -0.22192 -0.21905 -0.20709 -0.20249 -0.19491 -0.13915 -0.07384 -0.07199 -0.06476 -0.05199 -0.01212 0.00347 0.00837 0.02326 0.04775 0.05277 0.06665 0.08062 0.08459 0.08601 0.09277 0.09426 0.09933 0.10380 0.10640 0.11748 0.11894 0.12098 0.12887 0.13110 0.13841 0.13954 0.14143 0.14816 0.15140 0.15352 0.15564 0.15799 0.16066 0.16177 0.16762 0.17634 0.18003 0.18822 0.19285 0.20268 0.20534 0.21325 0.21611 0.21850 0.22371 0.23820 0.24384 0.24885 0.25453 0.25692 0.26161 0.26615 0.26714 0.27155 0.27579 0.28044 0.28521 0.29183 0.29806 0.30217 0.30690 0.31214 0.31481 0.31714 0.31990 0.32481 0.32629 0.33577 0.33754 0.34245 0.34670 0.35012 0.35742 0.35979 0.36185 0.36319 0.36947 0.37190 0.37505 0.37863 0.38172 0.38570 0.39258 0.39462 0.39821 0.40522 0.40764 0.41280 0.41481 0.42082 0.42677 0.43064 0.43124 0.43846 0.44640 0.45452 0.46010 0.46689 0.47126 0.47675 0.48501 0.48948 0.49243 0.49754 0.50514 0.51316 0.52529 0.52811 0.54205 0.55157 0.55581 0.56183 0.56514 0.57748 0.58107 0.59450 0.59773 0.60423 0.60824 0.61818 0.62183 0.63140 0.63936 0.64689 0.65006 0.67501 0.67802 0.68433 0.69608 0.70714 0.71615 0.71968 0.72862 0.73604 0.74349 0.76293 0.77292 0.77927 0.78789 0.79638 0.82874 0.83297 0.84563 0.86396 0.87833 0.88005 0.88902 0.89414 0.89903 0.90487 0.91534 0.92392 0.92906 0.93901 0.94819 0.95169 0.95888 0.97410 0.98617 0.99051 1.00597 1.01941 1.02871 1.03269 1.03892 1.04565 1.06566 1.06944 1.08789 1.09645 1.11632 1.12120 1.12869 1.14344 1.15854 1.17446 1.18148 1.18473 1.21719 1.24289 1.24997 1.28233 1.29292 1.33612 1.34041 1.35114 1.36423 1.37362 1.39844 1.42223 1.42535 1.44841 1.49419 1.54227 1.55243 1.60013 1.70979 1.73229 1.74401 22.25714 22.29838 22.36454 22.48824 22.49768 22.52115 22.54583 22.54762 22.55255 22.56652 22.58797 22.63848 22.64911 22.66048 22.67306 22.67524 22.69655 22.75349 22.76836 31.34304 31.40342 31.48245 31.51328 31.54028 31.57250 41.45007 41.55482 41.56687 41.57734 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 47 48 49 50 51 O O O O N N N N N N 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 H H H H -0.277948 -0.274432 -0.205071 -0.209162 -0.402377 -0.467487 -0.234954 0.026177 -0.659453 -0.643067 -0.023310 -0.448535 -0.425203 -0.445984 0.186292 0.086943 0.285600 0.256642 -0.325911 -0.331503 -0.358029 -0.408491 -0.360354 -0.370121 0.314059 0.388538 -0.225074 -0.254871 -0.233562 0.305585 0.218512 0.262765 0.207433 0.215925 0.323726 0.411455 0.204549 0.213203 0.286831 0.231164 0.277907 0.283715 0.288230 0.285997 0.231741 0.232540 0.232235 0.316000 0.349554 0.301155 0.360427 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O N N N N N N C C C C C C C C C C C C C C C C C C C -0.277948 -0.274432 -0.205071 -0.209162 -0.078651 -0.056032 -0.234954 0.026177 0.006101 0.018516 0.282275 0.032742 -0.001845 -0.028232 0.186292 0.086943 0.285600 0.256642 -0.039081 -0.100340 -0.080122 -0.124776 -0.072125 -0.084124 0.314059 0.388538 0.006667 -0.022331 -0.001327 0.00000 -5.20328296e+00 -1.47706781e+00 -1.74915242e+00 3.67727301e+02 -6.22076078e+00 2.40801401e+02 1.68585186e+01 -8.61171289e+00 2.25906323e+02 -7.3854 -2.2600 -0.0009 -0.0006 0.0005 2.4277 13.2929 14.0857 19.9431 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9609 14.0221 19.9258 33.7837 41.3065 47.1257 58.8424 63.2102 70.5081 80.8288 86.0826 98.2030 111.6356 135.2310 157.4297 179.0142 185.9879 203.8443 217.8510 238.4206 240.6947 268.1429 277.3785 285.7655 297.7092 312.3634 355.2288 393.7389 407.0093 408.3798 421.8104 434.1896 437.2151 443.1114 455.2169 466.0230 494.0293 498.9459 510.5504 524.0200 533.3309 546.8316 567.4303 614.1710 623.8417 631.2214 658.7086 660.8552 676.6040 682.1916 690.3677 691.8568 712.5171 764.4568 781.5952 789.2880 795.8609 826.0949 844.3220 847.9817 860.5222 868.9619 881.8090 885.1795 944.9821 955.4252 968.2443 985.0370 985.6636 990.6260 991.8919 1004.0710 1004.7535 1010.3712 1011.7670 1025.8323 1036.9882 1049.4944 1077.3435 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