Gaussian 09 GINC-KIMIK2026 CBGUSER 000216578 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 321.6724999999998 0 1 AuxInfo=1/0/N:23,24,22,20,21,8,14,15,18,13,6,16,10,12,17,9,19,7,11,5,1,4,3,2/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3/rA:48ClOONCCC3CC3CC3CC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s5;s3s8;s3s7;s2;s7;s9;s9;s4s12;s11;s13;s1s17s18;s14;s15;s20s21;s4;s4;s6;s6;s8;s8;s10;s10;s12;s12;s13;s14;s15;s16;s16;s17;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25577.inp" -scrdir="/scratch/" chk=000216578.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216578 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 23 23 23 24 24 24 19 5 12 10 11 16 23 24 6 7 9 8 25 26 11 13 10 27 28 14 15 29 30 17 16 31 32 18 33 20 34 21 35 36 37 19 38 19 39 22 40 22 41 42 43 44 45 46 47 48 1.728 1.4577 1.4519 1.4557 1.3771 1.4977 1.4934 1.493 1.544 1.5188 1.5263 1.5264 1.1094 1.1101 1.406 1.4072 1.5251 1.1094 1.1108 1.4008 1.4042 1.1077 1.1036 1.4126 1.5376 1.1008 1.1034 1.3934 1.0964 1.3984 1.0901 1.3967 1.0909 1.1127 1.1093 1.3869 1.0894 1.3995 1.0878 1.3978 1.0886 1.3988 1.0885 1.0881 1.1021 1.1017 1.0997 1.1022 1.1022 1.0995 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A86 A87 A88 A89 5 10 16 16 23 2 2 2 6 6 7 5 5 5 8 8 25 5 5 11 6 6 6 10 10 27 5 5 14 3 3 3 8 8 29 3 3 7 2 2 2 16 16 31 7 7 18 9 9 20 9 9 21 4 4 4 12 12 36 11 11 19 13 13 19 1 1 17 14 14 22 15 15 22 20 20 21 4 4 4 43 43 44 4 4 4 46 46 47 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 12 11 23 24 24 6 7 9 7 9 9 8 25 26 25 26 26 11 13 13 10 27 28 27 28 28 14 15 15 8 29 30 29 30 30 7 17 17 16 31 32 31 32 32 18 33 33 20 34 34 21 35 35 12 36 37 36 37 37 19 38 38 19 39 39 17 18 18 22 40 40 22 41 41 21 42 42 43 44 45 44 45 45 46 47 48 47 48 48 117.5364 118.0786 110.9328 110.7983 110.3296 107.984 109.023 100.5998 112.1964 112.6141 113.5967 114.1648 108.5651 109.2539 109.4851 109.1405 105.9052 124.4456 117.7113 117.8019 112.9412 108.6469 110.066 110.0912 108.9425 105.9159 121.9524 118.5372 119.5091 112.6493 100.1328 108.9293 112.2092 112.4224 109.8081 126.6253 111.794 121.552 103.0237 111.0432 107.8137 112.7587 111.8345 110.0779 121.8252 118.1817 119.987 120.0803 120.5054 119.4097 120.2476 119.4153 120.3239 107.3114 110.6105 114.1882 108.5286 110.298 105.8105 118.0519 119.5954 122.3523 118.3807 120.9154 120.7037 118.907 118.8185 122.2695 120.2718 119.7471 119.9798 120.0841 119.8973 120.018 119.7938 120.116 120.0888 108.7671 109.2928 114.9958 106.9995 108.278 108.2164 108.9106 108.935 115.0233 106.9045 108.2474 108.5214 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 12 12 12 5 5 5 11 11 11 10 10 23 23 23 24 24 24 16 16 16 24 24 24 16 16 16 23 23 23 2 2 2 7 7 7 9 9 9 2 2 6 6 9 9 2 2 6 6 7 7 5 5 5 25 25 25 26 26 26 5 5 13 13 5 5 11 11 6 6 6 27 27 27 28 28 28 5 5 15 15 5 5 14 14 3 3 7 7 2 2 2 31 31 31 32 32 32 7 7 33 33 9 9 34 34 9 9 35 35 11 11 38 38 13 13 39 39 14 14 40 40 15 15 41 41 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 5 5 5 12 12 12 10 10 10 11 11 16 16 16 16 16 16 23 23 23 23 23 23 24 24 24 24 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 22 6 7 9 16 31 32 8 29 30 7 17 12 36 37 12 36 37 43 44 45 43 44 45 46 47 48 46 47 48 8 25 26 8 25 26 8 25 26 11 13 11 13 11 13 14 15 14 15 14 15 10 27 28 10 27 28 10 27 28 3 17 3 17 18 33 18 33 3 29 30 3 29 30 3 29 30 20 34 20 34 21 35 21 35 19 38 19 38 4 36 37 4 36 37 4 36 37 19 39 19 39 22 40 22 40 22 41 22 41 1 18 1 18 1 17 1 17 21 42 21 42 20 42 20 42 56.712 -65.4321 174.8788 156.4624 35.5033 -85.159 -84.3174 156.2999 41.1359 37.5166 -144.4206 86.6689 -155.1125 -35.9014 -150.43 -32.2114 86.9997 -174.2791 -57.7856 64.1278 62.5495 179.0429 -59.0437 177.841 61.5789 -60.478 -58.9092 -175.1712 62.7719 159.4243 36.9881 -78.0697 -80.4058 157.1579 42.1002 49.2595 -73.1767 171.7656 146.8434 -30.7656 27.2791 -150.33 -101.8761 80.5149 128.9991 -50.5898 -116.2783 64.1329 12.6646 -166.9242 49.4425 171.8892 -72.5554 171.3747 -66.1787 49.3767 -73.1254 49.3212 164.8766 4.2176 -173.6714 -178.1753 3.9356 174.7733 -4.3288 -2.9977 177.9002 37.6402 149.7431 -85.8942 -83.9952 28.1077 152.4704 160.2673 -87.6297 36.7329 179.1033 -1.6705 -1.3118 177.9145 -179.3081 2.0139 1.0928 -177.5852 179.8444 0.069 -1.9801 178.2445 171.0878 51.5278 -63.9613 -69.13 171.31 55.8209 55.5603 -63.9996 -179.4887 0.1361 -179.7193 179.2223 -0.6331 0.5835 -179.8365 -178.6512 0.9288 -0.1407 -179.8558 178.5252 -1.1899 179.7652 -1.0576 -0.466 178.7112 -178.8564 1.9658 0.9993 -178.1785 0.3752 179.9458 -179.2038 0.3668 -0.5957 179.8336 179.1191 -0.4516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 274 288 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 48 48 48 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= 19306 NPrTT= 96716 LenC2= 16887 LenP2D= 52644. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 4.71D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 274 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00335 0.00382 0.00457 0.00481 0.00532 0.00681 0.00984 0.01255 0.01388 0.01490 0.01767 0.01908 0.02009 0.02046 0.02066 0.02077 0.02090 0.02096 0.02105 0.02110 0.02114 0.02119 0.02122 0.02133 0.02157 0.02189 0.02198 0.02266 0.03385 0.03917 0.04428 0.04513 0.04792 0.05046 0.05442 0.05549 0.05823 0.05901 0.06487 0.06833 0.06870 0.07030 0.07193 0.07284 0.08317 0.08759 0.08916 0.09062 0.09730 0.10956 0.11477 0.11838 0.12500 0.13043 0.13168 0.15456 0.15902 0.15968 0.15986 0.15994 0.15998 0.15999 0.16000 0.16003 0.16011 0.16020 0.16045 0.16072 0.16216 0.16371 0.17474 0.17627 0.19025 0.19988 0.20603 0.21831 0.21996 0.22006 0.22276 0.22566 0.23327 0.23614 0.24178 0.24786 0.25015 0.25561 0.26936 0.27261 0.28097 0.28891 0.29055 0.29545 0.30728 0.32009 0.32377 0.32475 0.32565 0.32615 0.32660 0.32668 0.32822 0.33072 0.33196 0.33389 0.33428 0.33449 0.33473 0.33604 0.33614 0.33688 0.33710 0.33753 0.34102 0.34454 0.34735 0.34860 0.34961 0.34983 0.35003 0.35053 0.35148 0.35502 0.37025 0.39951 0.40560 0.41261 0.41672 0.42169 0.44139 0.45236 0.45534 0.45934 0.45968 0.46178 0.46672 0.47837 0.48860 RFO step: Lambda=-4.42242215D-09. 1 2 0.00034143 0.00000006 0.00000004 0.00000001 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 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 A86 A87 A88 A89 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 3.45002 2.84171 2.79067 2.81130 2.66495 2.79843 2.79317 2.79159 2.94412 2.92046 2.91323 2.91692 2.08953 2.08803 2.69433 2.68674 2.90435 2.08976 2.09188 2.67495 2.68293 2.08319 2.08908 2.68214 2.90479 2.09441 2.09237 2.66071 2.06919 2.67256 2.07027 2.66583 2.06820 2.08916 2.11579 2.64583 2.06481 2.66418 2.06546 2.66865 2.07089 2.67469 2.07116 2.07080 2.08741 2.08462 2.11733 2.08823 2.08708 2.11691 2.02957 2.03129 1.97604 1.96110 1.94901 1.88168 1.88887 1.79049 1.96943 1.94121 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0.00001 0.00016 0.00016 0.00017 0.00015 0.00015 0.00016 0.00020 0.00020 0.00021 0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 -0.00008 -0.00006 -0.00018 -0.00022 -0.00015 -0.00019 -0.00023 -0.00016 -0.00015 -0.00019 -0.00012 -0.00006 -0.00004 -0.00007 -0.00005 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00000 0.00007 0.00005 0.00006 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00000 -0.00001 3.45002 2.84168 2.79066 2.81129 2.66493 2.79839 2.79313 2.79157 2.94409 2.92047 2.91327 2.91691 2.08953 2.08804 2.69432 2.68675 2.90431 2.08977 2.09189 2.67496 2.68293 2.08319 2.08908 2.68216 2.90482 2.09441 2.09236 2.66071 2.06919 2.67256 2.07027 2.66583 2.06820 2.08916 2.11580 2.64582 2.06480 2.66418 2.06546 2.66866 2.07089 2.67468 2.07116 2.07080 2.08742 2.08463 2.11732 2.08824 2.08709 2.11690 2.02957 2.03132 1.97605 1.96114 1.94904 1.88160 1.88884 1.79049 1.96944 1.94122 1.98008 2.02367 1.86772 1.89836 1.89876 1.89702 1.87284 2.19126 2.04494 2.04524 1.96206 1.88542 1.92547 1.92212 1.89168 1.87529 2.14062 2.07175 2.07069 1.95944 1.81794 1.89232 1.94647 1.94152 1.90114 2.18553 1.98606 2.11158 1.84355 1.92106 1.93919 1.94970 1.90688 1.90329 2.14317 2.05059 2.08878 2.10707 2.09164 2.08426 2.10731 2.07982 2.09563 1.95198 1.89303 1.96530 1.87760 1.90478 1.86713 2.08147 2.07051 2.13103 2.05745 2.11487 2.11078 2.07607 2.08092 2.12607 2.09894 2.08839 2.09583 2.09853 2.09048 2.09415 2.08374 2.09993 2.09947 1.91053 1.93004 1.97187 1.87879 1.88587 1.88392 1.91201 1.91606 1.98176 1.88461 1.88119 1.88551 1.00052 -1.13477 3.05080 2.90310 0.79582 -1.31426 -1.52951 2.64514 0.62249 0.71886 -2.42998 1.27825 -2.93709 -0.87419 -2.77677 -0.70892 1.35398 -3.07850 -1.01140 1.10232 0.97022 3.03732 -1.13214 3.05558 0.98887 -1.12359 -0.98520 -3.05190 1.11882 2.86690 0.74515 -1.27295 -1.33146 2.82997 0.81188 0.91678 -1.20498 3.06012 2.42635 -0.64973 0.34572 -2.73037 -1.88226 1.32485 2.27031 -0.88842 -2.00546 1.11899 0.23709 -2.92164 0.88623 3.01062 -1.22746 2.99136 -1.16744 0.87768 -1.25781 0.86658 2.91169 0.11216 -3.02170 -3.09495 0.05438 3.04222 -0.06057 -0.03947 3.14093 0.64499 2.67770 -1.47914 -1.45836 0.57435 2.70069 2.77793 -1.47255 0.65379 3.11212 -0.05211 -0.01234 3.10662 -3.11423 0.05850 0.01092 -3.09954 3.12090 -0.00073 -0.02759 3.13395 3.01753 0.94054 -1.07937 -1.17714 3.02905 1.00914 0.93027 -1.14673 3.11655 -0.00268 -3.13049 3.09930 -0.02852 0.00340 3.13758 -3.11565 0.01853 -0.00055 -3.13503 3.10963 -0.02486 3.14149 -0.01720 -0.02078 3.10372 -3.12673 0.03201 0.00112 -3.12332 0.00714 3.13915 -3.12701 0.00500 -0.00855 -3.14056 3.12592 -0.00609 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.002001 0.000341 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.843890e-09 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 1 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 9 9 10 10 11 12 12 12 13 13 14 14 15 15 16 16 17 17 18 18 20 20 21 21 22 23 23 23 24 24 24 19 5 12 10 11 16 23 24 6 7 9 8 25 26 11 13 10 27 28 14 15 29 30 17 16 31 32 18 33 20 34 21 35 36 37 19 38 19 39 22 40 22 41 42 43 44 45 46 47 48 1.8257 1.5038 1.4768 1.4877 1.4102 1.4809 1.4781 1.4772 1.558 1.5454 1.5416 1.5436 1.1057 1.1049 1.4258 1.4218 1.5369 1.1059 1.107 1.4155 1.4197 1.1024 1.1055 1.4193 1.5372 1.1083 1.1072 1.408 1.095 1.4143 1.0955 1.4107 1.0944 1.1055 1.1196 1.4001 1.0926 1.4098 1.093 1.4122 1.0959 1.4154 1.096 1.0958 1.1046 1.1031 1.1204 1.105 1.1044 1.1202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A86 A87 A88 A89 5 10 16 16 23 2 2 2 6 6 7 5 5 5 8 8 25 5 5 11 6 6 6 10 10 27 5 5 14 3 3 3 8 8 29 3 3 7 2 2 2 16 16 31 7 7 18 9 9 20 9 9 21 4 4 4 12 12 36 11 11 19 13 13 19 1 1 17 14 14 22 15 15 22 20 20 21 4 4 4 43 43 44 4 4 4 46 46 47 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 12 11 23 24 24 6 7 9 7 9 9 8 25 26 25 26 26 11 13 13 10 27 28 27 28 28 14 15 15 8 29 30 29 30 30 7 17 17 16 31 32 31 32 32 18 33 33 20 34 34 21 35 35 12 36 37 36 37 37 19 38 38 19 39 39 17 18 18 22 40 40 22 41 41 21 42 42 43 44 45 44 45 45 46 47 48 47 48 48 116.2859 116.3844 113.2188 112.3625 111.67 107.8122 108.2245 102.5875 112.8401 111.2229 113.4461 115.9465 107.0127 108.7691 108.7894 108.6912 107.3084 125.5502 117.1668 117.1835 112.418 108.0256 110.3196 110.13 108.3847 107.4489 122.6481 118.7029 118.6419 112.2689 104.16 108.4221 111.5238 111.2406 108.9274 125.2223 113.7926 120.9838 105.6291 110.0683 111.1088 111.71 109.2543 109.0496 122.7957 117.489 119.6782 120.7258 119.8416 119.42 120.74 119.1656 120.0703 111.8374 108.461 112.6017 107.5803 109.1397 106.9797 119.2609 118.63 122.0988 117.883 121.1721 120.9401 118.9498 119.2293 121.8138 120.2608 119.6555 120.0824 120.2371 119.7756 119.986 119.3894 120.3173 120.2911 109.4651 110.582 112.9785 107.6487 108.0528 107.9409 109.5489 109.7823 113.5447 107.9823 107.7843 108.0324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 12 12 12 5 5 5 11 11 11 10 10 23 23 23 24 24 24 16 16 16 24 24 24 16 16 16 23 23 23 2 2 2 7 7 7 9 9 9 2 2 6 6 9 9 2 2 6 6 7 7 5 5 5 25 25 25 26 26 26 5 5 13 13 5 5 11 11 6 6 6 27 27 27 28 28 28 5 5 15 15 5 5 14 14 3 3 7 7 2 2 2 31 31 31 32 32 32 7 7 33 33 9 9 34 34 9 9 35 35 11 11 38 38 13 13 39 39 14 14 40 40 15 15 41 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 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 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 5 5 5 12 12 12 10 10 10 11 11 16 16 16 16 16 16 23 23 23 23 23 23 24 24 24 24 24 24 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 8 8 8 8 8 8 8 8 8 11 11 11 11 13 13 13 13 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 16 16 16 16 16 18 18 18 18 20 20 20 20 21 21 21 21 19 19 19 19 19 19 19 19 22 22 22 22 22 22 22 6 7 9 16 31 32 8 29 30 7 17 12 36 37 12 36 37 43 44 45 43 44 45 46 47 48 46 47 48 8 25 26 8 25 26 8 25 26 11 13 11 13 11 13 14 15 14 15 14 15 10 27 28 10 27 28 10 27 28 3 17 3 17 18 33 18 33 3 29 30 3 29 30 3 29 30 20 34 20 34 21 35 21 35 19 38 19 38 4 36 37 4 36 37 4 36 37 19 39 19 39 22 40 22 40 22 41 22 41 1 18 1 18 1 17 1 17 21 42 21 42 20 42 20 57.3279 -65.0177 174.8011 166.3488 45.609 -75.2887 -87.6326 151.5573 35.6676 41.1977 -139.2145 73.2475 -168.2745 -50.08 -159.093 -40.6149 77.5795 -176.3731 -57.9354 63.171 55.6069 174.0446 -64.8489 175.0766 56.6608 -64.3745 -56.447 -174.8628 64.102 164.2537 42.6886 -72.9429 -76.2898 162.1451 46.5136 52.5179 -69.0472 175.3213 139.0306 -37.2267 19.8128 -156.4445 -107.8353 75.9074 130.0715 -50.9106 -114.9076 64.1103 13.5762 -167.4059 50.7853 172.5038 -70.3181 171.3985 -66.883 50.2952 -72.0591 49.6594 166.8375 6.4151 -173.1449 -177.3282 3.1119 174.3158 -3.4615 -2.2614 179.9613 36.9464 153.4121 -84.7582 -83.5664 32.8994 154.729 159.152 -84.3822 37.4474 178.3115 -2.9859 -0.707 177.9957 -178.4314 3.3519 0.6263 -177.5903 178.8162 -0.0414 -1.5767 179.5658 172.9021 53.9016 -61.8346 -67.4346 173.5648 57.8286 53.3087 -65.6919 178.572 -0.1501 -179.3618 177.5804 -1.6313 0.1946 179.7695 -178.5135 1.0614 -0.0322 -179.6249 178.1684 -1.4243 179.9947 -0.9867 -1.1891 177.8296 -179.1526 1.8314 0.061 -178.955 0.4093 179.8595 -179.1638 0.2865 -0.4894 -179.9398 179.1024 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 321.6724999999998 AuxInfo=1/0/N:23,24,22,20,21,8,14,15,18,13,6,16,10,12,17,9,19,7,11,5,1,4,3,2/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3/rA:48ClOONCCC3CC3CC3CC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s5;s3s8;s3s7;s2;s7;s9;s9;s4s12;s11;s13;s1s17s18;s14;s15;s20s21;s4;s4;s6;s6;s8;s8;s10;s10;s12;s12;s13;s14;s15;s16;s16;s17;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.567801 0.000000 4.991674 4.388447 0.000000 7.619924 3.657846 6.984223 0.000000 6.041324 1.457732 3.091385 4.896218 0.000000 6.787975 2.428724 2.824171 5.299713 1.543986 0.000000 4.528782 2.423857 2.486698 5.181132 1.518813 2.542146 0.000000 7.208568 3.786320 2.480890 6.822926 2.577481 1.526422 3.284245 0.000000 6.863246 2.296357 3.919847 5.948359 1.526338 2.554597 2.548030 2.992943 0.000000 6.231721 4.420774 1.455665 7.501730 2.993800 2.543776 3.006684 1.525124 3.343360 0.000000 3.993225 3.701200 1.377146 6.171321 2.588317 2.972611 1.406006 3.218878 3.538978 2.429528 0.000000 6.527395 1.451874 4.760475 2.444957 2.487937 2.920305 3.011207 4.435304 3.682738 5.107066 4.064470 0.000000 3.985789 2.741261 3.720005 4.858536 2.504984 3.780089 1.407249 4.666541 3.268936 4.356236 2.408923 3.176637 0.000000 6.559912 3.469809 4.054471 7.026511 2.560271 3.623741 2.896742 3.660777 1.400803 3.457061 3.627555 4.819447 3.428269 0.000000 8.216899 2.721797 5.096475 6.146630 2.519758 3.131744 3.830456 3.575146 1.404170 4.326519 4.855917 4.083025 4.462920 2.423148 0.000000 7.049703 2.340581 6.142255 1.497696 3.684803 4.384861 4.080255 5.885095 4.572221 6.513066 5.261453 1.537601 3.739603 5.611976 4.794284 0.000000 2.688205 4.797894 2.310069 6.746011 3.878193 4.337389 2.459837 4.561145 4.786073 3.577891 1.412585 4.965006 2.803099 4.658678 6.147287 5.975315 0.000000 2.697453 4.081054 4.168247 5.558013 3.806978 4.921874 2.447444 5.675790 4.565908 5.090106 2.799177 4.255537 1.393406 4.478710 5.816539 4.670424 2.440204 0.000000 1.728032 4.912249 3.591586 6.442568 4.315016 5.113109 2.800946 5.602276 5.169887 4.750195 2.400291 5.007610 2.398767 4.988435 6.517617 5.690645 1.386871 1.399513 0.000000 7.702388 4.575448 5.283823 8.110889 3.839361 4.782334 4.290877 4.633213 2.425203 4.479155 4.972230 5.997295 4.697557 1.398447 2.793529 6.649301 5.937882 5.681056 6.224273 0.000000 9.151650 4.037514 6.120190 7.360469 3.812808 4.423178 4.967951 4.568855 2.428666 5.181393 5.927250 5.422707 5.495771 2.797856 1.396721 5.973899 7.163680 6.782701 7.503013 2.419444 0.000000 8.928151 4.806893 6.199414 8.262194 4.331061 5.109663 5.155676 5.020872 2.805235 5.244869 5.977011 6.253565 5.596977 2.424965 2.422020 6.809826 7.076794 6.729156 7.380488 1.397840 1.398803 0.000000 6.804132 4.428668 7.031917 1.493383 5.446343 5.909087 5.313181 7.375821 6.638331 7.810233 6.108360 3.171193 4.794393 7.549173 7.098680 2.464034 6.373744 5.121816 5.896706 8.732576 8.344178 9.091350 0.000000 8.882916 4.712841 8.403310 1.493035 6.082638 6.538878 6.488145 8.062346 6.932396 8.827549 7.571549 3.720769 6.061013 8.017841 6.912509 2.461756 8.156375 6.761130 7.762100 8.962616 7.987747 8.954092 2.451248 0.000000 7.773384 2.491731 3.911557 5.100599 2.169201 1.109418 3.451856 2.165758 2.899032 3.489407 4.055036 2.903889 4.528002 4.172137 2.963066 4.255387 5.403201 5.759713 6.092508 5.161570 4.247423 5.194731 5.951904 6.190330 0.000000 6.391069 2.826684 2.670119 4.971821 2.178667 1.110097 2.656742 2.161820 3.498736 2.896884 2.819531 2.775108 3.824492 4.482289 4.170753 4.312361 4.010196 4.774179 4.813234 5.737081 5.498300 6.165187 5.390817 6.324106 1.771478 0.000000 7.823370 4.571003 2.946577 7.236431 3.512428 2.154881 4.168079 1.109366 4.054782 2.172348 3.919104 4.976040 5.558133 4.764882 4.481185 6.477301 5.156383 6.494950 6.295199 5.686787 5.454632 5.988947 7.781963 8.485249 2.525579 2.410013 0.000000 7.998629 4.059899 3.398526 7.333764 2.939615 2.174248 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8.148198 7.135126 8.899073 7.612743 3.792197 6.346547 8.279254 7.129382 2.457608 8.184696 7.024390 7.898110 9.272340 8.257304 9.270274 2.445312 0.000000 7.981236 2.534722 3.916606 5.195617 2.158229 1.105733 3.488622 2.169036 2.836860 3.497828 4.103296 3.009143 4.597618 4.115933 2.888827 4.279289 5.475588 5.860662 6.195683 5.100926 4.171066 5.128821 5.974158 6.299408 0.000000 6.639490 2.810504 2.648442 4.939611 2.180802 1.104936 2.718302 2.167169 3.502141 2.892593 2.872877 2.731697 3.935739 4.515847 4.161133 4.253112 4.108100 4.925892 4.959636 5.775567 5.499987 6.193337 5.287812 6.290586 1.780594 0.000000 8.028990 4.628182 2.968114 7.225276 3.547005 2.159149 4.211530 1.105855 4.099879 2.180564 3.981681 4.990238 5.620758 4.808238 4.529517 6.464159 5.250456 6.593367 6.406160 5.738370 5.505684 6.046855 7.677270 8.488119 2.522582 2.406933 0.000000 8.114866 4.182351 3.421031 7.456599 2.978385 2.189680 3.898004 1.106975 2.836896 2.158861 4.062538 5.047915 5.193347 3.394529 3.146360 6.399236 5.425328 6.320729 6.390509 4.094648 3.890924 4.312668 8.056128 8.619783 2.449942 3.081707 1.783942 0.000000 6.882041 5.591231 2.056887 8.506417 4.152032 3.479344 4.070858 2.195572 4.493036 1.102376 3.285860 6.124047 5.390321 4.501656 5.400795 7.629537 4.206638 6.010514 5.489954 5.395187 6.165560 6.165335 8.664705 9.877275 4.323649 3.701182 2.394391 2.681532 0.000000 6.193202 4.529855 2.115358 7.854352 3.027676 3.034830 2.905595 2.194379 3.033353 1.105494 2.571584 5.378302 4.082269 2.767654 4.140333 6.760188 3.639610 4.833742 4.630372 3.734809 4.841017 4.676259 8.078398 9.157966 3.931554 3.584872 3.073737 2.382199 1.796650 0.000000 5.644118 2.128947 4.148163 2.846640 2.702477 3.162307 2.620149 4.559410 4.118646 4.887061 3.360787 1.108314 2.797704 5.072256 4.850013 2.202631 4.040367 3.600065 4.117043 6.392597 6.214292 6.885765 2.902857 4.274063 3.545821 2.679336 5.055967 5.284602 5.855837 5.182431 0.000000 7.369628 2.141149 4.786697 2.698684 2.938788 2.773211 3.672008 4.274268 4.187900 5.136657 4.437295 1.107233 4.214246 5.460451 4.434968 2.170552 5.434183 5.263103 5.763961 6.637262 5.818824 6.794884 3.458085 3.944132 2.578680 2.394732 4.550541 4.871805 6.048700 5.582013 1.804268 0.000000 4.967968 2.454587 4.662064 4.793421 2.664469 4.142785 2.158130 5.167520 3.121920 5.076410 3.415380 3.117410 1.094969 3.397423 4.111372 3.548905 3.901880 2.169808 3.411174 4.524621 5.080400 5.262144 4.906221 5.817188 4.668028 4.364773 6.105995 5.495845 6.141505 4.720720 2.936997 4.149001 0.000000 5.767602 3.916419 3.752794 7.413665 2.814505 3.893011 2.555223 3.898781 2.178820 3.369737 3.138894 5.097864 2.925939 1.095542 3.434852 6.092533 3.939268 3.762925 4.189180 2.173124 3.914751 3.438428 7.679496 8.539156 4.605413 4.585633 4.988588 3.821484 4.232115 2.442538 5.005367 5.712363 3.194609 0.000000 8.816872 2.570744 5.531637 5.678455 2.723335 3.014803 4.218976 3.803910 2.174386 4.888020 5.322084 3.750441 4.845439 3.428480 1.094443 4.405994 6.636378 6.252837 7.005546 3.912900 2.176024 3.441841 6.717247 6.417904 2.419365 3.931198 4.495985 3.420995 5.806771 4.775379 4.580259 3.800635 4.430257 4.337762 0.000000 8.269508 2.552471 6.717885 2.109979 4.039820 4.602135 4.814130 6.111858 4.712005 6.945388 6.006781 2.147464 4.710169 5.909796 4.589494 1.105535 6.873269 5.771327 6.749096 6.817128 5.706064 6.737562 3.400008 2.552923 4.223793 4.638069 6.622775 6.396323 7.978906 7.064254 3.087212 2.509370 4.060118 6.332120 3.910852 0.000000 6.827175 2.649700 6.355659 2.172778 3.982003 4.925146 4.173200 6.401724 4.784756 6.857215 5.345475 2.178295 3.611569 5.696829 5.118572 1.119629 5.904769 4.393957 5.480066 6.727795 6.241802 6.973574 2.707590 2.905870 4.944773 4.842761 7.049740 6.816375 7.923361 6.864796 2.524851 3.093884 2.943518 5.841768 4.778938 1.788499 0.000000 2.942288 5.781094 2.533556 7.611552 4.803484 5.034054 3.453107 5.019382 5.737877 3.839607 2.166688 5.792796 3.899463 5.597712 7.098452 7.004214 1.092649 3.453696 2.186330 6.848630 8.120652 8.017972 7.079111 9.044415 6.123017 4.643451 5.477260 5.860684 4.156447 3.992738 4.891609 6.192085 4.994146 4.722492 7.488035 7.827090 6.906690 0.000000 2.937392 4.759770 5.333933 6.065267 4.714954 5.976955 3.473718 6.780771 5.318221 6.194882 3.930391 4.922744 2.184076 5.169041 6.500282 5.250984 3.445009 1.092995 2.183288 6.247136 7.385060 7.282775 5.546236 7.101208 6.739271 5.895919 7.643225 7.298620 7.082222 5.838160 4.236497 5.928291 2.516078 4.480630 6.896126 6.049944 4.482049 4.359369 0.000000 7.934376 5.640516 5.970689 9.264674 4.769003 5.698394 4.970187 5.449888 3.447609 5.155072 5.593763 7.040356 5.186839 2.175942 3.914659 7.827717 6.363821 5.992123 6.532065 1.095869 3.437063 2.178679 9.747978 10.187820 6.096984 6.621715 6.485804 4.873928 5.777980 4.121889 7.197034 7.599706 5.103525 2.494677 5.008604 7.781514 7.539214 7.052854 6.473632 0.000000 10.374561 4.810770 7.229782 7.950397 4.722231 5.143684 6.005789 5.386620 3.449885 6.259741 7.062428 6.141813 6.475438 3.915464 2.174153 6.606323 8.316906 7.809452 8.623151 3.436034 1.096010 2.180634 9.016538 8.493837 4.674107 6.192403 6.118516 4.569060 7.018984 5.822040 6.915584 6.295760 5.963513 5.010622 2.503480 5.983439 6.755686 9.147389 8.339231 4.345756 0.000000 10.021050 5.991737 7.411875 9.501035 5.485620 6.188029 6.297607 6.061716 3.944971 6.374052 7.176810 7.461488 6.617199 3.445289 3.444059 8.049374 8.219394 7.716695 8.445007 2.181155 2.183751 1.095822 10.321752 10.184687 6.136108 7.260716 6.963537 5.194641 7.013911 5.573593 7.965346 7.842524 6.237868 4.343597 4.348244 7.657284 7.927647 8.981938 8.177907 2.514652 2.515890 0.000000 7.721279 5.440998 7.655424 2.119680 6.467699 6.705739 6.382162 8.135264 7.761502 8.575327 6.925493 4.051316 6.114760 8.774461 8.182005 3.416248 7.145193 6.376485 6.868586 10.007706 9.488388 10.336011 1.104611 2.659730 6.744613 6.014195 8.358998 8.891800 9.435832 8.988986 3.844575 4.182166 6.002402 8.730323 7.622252 4.216503 3.747594 7.802295 6.500373 10.825215 9.960100 11.360970 0.000000 6.194338 4.142736 5.928955 2.132617 4.940022 5.244195 4.676866 6.615118 6.317901 6.903421 5.151468 2.787300 4.487783 7.241570 6.943526 2.725339 5.379455 4.765484 5.180139 8.543357 8.288475 9.014215 1.103135 3.403849 5.490544 4.534166 6.922991 7.419078 7.772123 7.290803 2.239627 3.111310 4.555141 7.102021 6.534850 3.766559 2.996825 6.065878 5.061089 9.314727 8.897501 10.073521 1.782118 0.000000 6.680536 4.750425 7.277194 2.175584 5.817756 6.462901 5.555762 7.906834 6.961419 8.182609 6.279236 3.639031 4.940943 7.801433 7.490105 2.809902 6.401940 5.104806 5.843391 8.983479 8.710624 9.399988 1.120442 2.793107 6.627327 5.955840 8.359331 8.580622 9.137479 8.385227 3.354214 4.232923 4.692035 7.696799 7.109162 3.739419 2.582056 7.206243 5.029084 9.714923 9.263838 10.393383 1.800733 1.798267 0.000000 9.619926 5.742997 8.990464 2.120339 7.080032 7.331900 7.446149 8.851083 8.095316 9.605116 8.299228 4.580294 7.194539 9.259186 8.110847 3.407608 8.803146 7.775464 8.542039 10.295664 9.271938 10.309025 2.667500 1.105044 7.022922 6.891758 9.089465 9.390673 10.535960 9.950049 4.942848 4.580017 6.756414 9.481117 7.360281 3.580735 3.894449 9.590333 7.850853 11.214860 9.494588 11.236701 2.402269 3.656471 3.118008 0.000000 9.805304 4.793828 8.616224 2.122831 6.236064 6.552927 6.902017 8.071201 7.003772 8.975887 7.953745 3.966981 6.726254 8.221374 6.781621 2.687146 8.682015 7.572937 8.489109 9.109825 7.830370 8.943372 3.399318 1.104437 6.072068 6.364301 8.390964 8.428948 9.953316 9.224178 4.684198 3.975614 6.120091 8.617931 5.971209 2.312225 3.285627 9.563796 7.711892 10.077030 7.936472 9.808086 3.652505 4.233630 3.813638 1.787307 0.000000 9.024371 5.149441 8.832834 2.181573 6.583033 7.200313 6.890788 8.741833 7.392529 9.390161 7.935928 4.297336 6.371450 8.421402 7.423881 2.811506 8.406111 6.946814 7.939952 9.358214 8.467323 9.386796 2.795131 1.120222 6.962244 6.952859 9.189624 9.174832 10.410392 9.537237 4.704319 4.685826 5.734614 8.647657 6.815302 2.924048 2.823703 9.317530 6.854563 10.214116 8.722550 10.261491 3.102555 3.823190 2.679451 1.797835 1.800180 0.000000 0.1958481 0.1829206 0.1189791 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= 285 285 286 286 286 MxSgAt= 48 MxSgA2= 48. 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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 48 48 48 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= 19306 NPrTT= 96716 LenC2= 16776 LenP2D= 52087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.11D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 284 285 286 286 286 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1439.94206032839 -1440.06915689792 -0.127096569531 -1440.31365012851 -0.244493230584 -1440.31015768407 0.003492444438 -1440.32991156904 -0.019753884971 -1440.33209166066 -0.002180091622 -1440.33216275647 -0.000071095810 -1440.33217236504 -0.000009608565 -1440.33261103742 -0.000438672387 -1440.33261628694 -0.000005249517 -1440.33261377274 0.000002514200 -1440.33261708086 -0.000003308116 -1440.33261710962 -0.000000028764 -1440.33261711023 -0.000000000610 -1440.33261711059 -0.000000000364 -1440.33261711059 0.000000000005 -1440.33261711068 -0.000000000086 -1440.33261711 17 1.435109267732e+03 -7.891629498085e+03 2.758208479353e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 6.89674221e-01 -6.78027533e-01 -3.13085929e-02 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 17 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.031808794 0.031347378 0.009835071 0.006390604 -0.001444124 0.011913489 -0.001695451 0.002831807 -0.013356130 0.002993453 0.005082836 0.021419114 0.003350925 -0.006483338 -0.001851430 0.003617970 0.004034116 -0.006904848 0.001466382 -0.003602662 0.000013138 0.003491119 -0.012432700 -0.010500380 -0.005475950 0.004060444 -0.005173409 -0.009918010 -0.008753430 -0.009511225 -0.010129287 0.012893625 0.001448968 0.006563905 -0.004679678 0.007007492 0.005407873 -0.000605669 0.007888503 -0.005449344 0.002004109 0.000228612 0.006592488 0.000975404 -0.004810080 0.006464492 0.002506274 -0.018054481 0.004288036 -0.002208441 0.000195755 0.003222330 0.001474447 0.006403480 0.014389853 -0.013375619 -0.003652142 -0.007394885 -0.003247922 0.005716447 0.008369805 -0.003794610 -0.001160820 -0.000950958 -0.009208741 0.005674803 0.003504593 -0.005376730 -0.016162068 0.000046999 -0.002135167 -0.016190560 -0.002367754 -0.001431158 0.002206409 -0.000271128 -0.001691141 0.001940452 -0.000670271 0.001083938 0.001491602 -0.001563489 0.001896120 0.000696608 0.004773596 -0.007800182 0.003268816 0.000370844 -0.001688938 -0.000176529 -0.001923651 0.004603033 -0.000993150 0.003559776 0.007131993 -0.001722055 -0.000859405 -0.000089117 -0.001579505 -0.002307896 0.002461693 0.000001009 0.001609412 0.000774266 -0.000952311 -0.001645031 0.003636813 -0.004818253 -0.002548597 0.003305209 0.001539576 -0.001233868 -0.000790370 -0.001262242 -0.000109395 0.002594154 0.002965638 -0.003923019 -0.001542107 0.002756564 0.004239768 -0.002890596 0.000027135 0.000079488 -0.004588535 0.002811645 0.001062820 0.001829573 -0.000460060 -0.001838665 -0.000210168 0.000015759 -0.000382502 0.000832097 0.011050224 0.000621571 0.002462121 -0.000324655 0.000573807 -0.001773901 0.000723443 -0.002584556 0.002023594 0.010376581 0.031808794 0.006810716 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1440.34921398661 -1440.34922302606 -0.000009039452 -1440.34922298703 0.000000039033 -1440.34922307813 -0.000000091101 -1440.34922308133 -0.000000003197 -1440.34922308304 -0.000000001711 -1440.34922308311 -0.000000000064 -1440.34922308313 -0.000000000022 -1440.34922308 8 1.434052201422e+03 -7.819112256907e+03 2.722543883370e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 285046 IEndB= 285046 NGot= 939524096 MDV= 939343603 LenX= 939343603 LenY= 939255546 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.701343 -18.789042 -18.761610 -13.988901 -9.975940 -9.975720 -9.969436 -9.954874 -9.933724 -9.924041 -9.917842 -9.917117 -9.917042 -9.915843 -9.915820 -9.909603 -9.909189 -9.908871 -9.908814 -9.907771 -9.907521 -9.905833 -9.905467 -9.903768 -9.180358 -7.006083 -6.992447 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34.860591 57.407389 57.405298 57.406273 57.399979 57.408219 57.401779 57.405777 57.405251 57.405528 57.396984 57.397821 57.385171 57.404096 57.382171 57.397904 57.403388 57.399794 57.397597 57.385806 57.380751 80.072597 105.840866 105.841993 561.921361 1.434052201422D+03 PT10073.500S 2017-11-22T07:15:58.000+01:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 Cl O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.016257 -0.300801 -0.252113 -0.096551 0.195705 -0.533795 0.156953 -0.409402 0.402685 -0.366746 0.197278 -0.263208 -0.308083 -0.409946 -0.376725 -0.405640 -0.355235 -0.279085 -0.148471 -0.263356 -0.249702 -0.244663 -0.627281 -0.628736 0.229828 0.245085 0.214609 0.229140 0.222986 0.243252 0.212004 0.222848 0.276906 0.261670 0.256789 0.223731 0.205367 0.282188 0.257395 0.232055 0.229428 0.231979 0.227397 0.227948 0.198834 0.222590 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-0.02764 -0.15384 0.02187 0.01721 0.00104 -0.00275 -0.00318 0.00068 0.00223 0.00387 0.00335 0.00122 0.02774 -0.00005 0.00560 0.00034 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S 0.74383 1.22402 0.97458 1.01040 1.08754 0.92804 1.79247 1.79290 1.80218 0.22830 0.22838 0.22745 0.79031 0.79465 0.91512 0.77673 0.78922 0.95377 1.13242 0.85928 0.94101 0.95334 1.10232 1.07131 1.22372 0.33024 0.26597 0.42590 1.13233 0.85937 0.94293 0.91278 1.32243 1.00721 1.09726 0.46675 0.22332 0.30733 1.15939 0.83097 0.83200 0.72225 0.90468 0.90716 1.19873 0.05261 0.07643 0.40413 1.17450 0.81359 0.73624 0.61150 0.76151 0.85043 0.88855 -0.01034 -0.02682 0.01602 1.17427 0.81414 0.72217 0.66449 0.90660 0.91062 0.85155 0.18990 0.18536 0.10916 1.17433 0.81381 0.74097 0.45479 0.86052 0.85130 0.89044 -0.00851 0.12794 -0.07314 1.17427 0.81417 0.72468 0.62666 0.84747 0.90423 0.91812 0.05213 0.16931 0.18116 1.17439 0.81381 0.75307 0.43204 0.91198 0.86405 0.80773 -0.19147 -0.04519 0.08362 1.17444 0.81410 0.74694 0.62981 0.92304 0.67353 0.97948 0.12305 0.06094 0.21793 1.17446 0.81376 0.76823 0.37136 0.90939 0.84630 0.77065 0.04685 0.06540 0.06041 1.17440 0.81408 0.74534 0.62565 0.92886 0.75739 0.90070 0.11719 0.07426 0.12714 1.17438 0.81395 0.75281 0.55191 0.89123 0.82618 0.89428 0.16079 0.11187 0.13824 1.17438 0.81397 0.75154 0.56374 0.91789 0.89529 0.80454 0.21477 0.07994 0.18111 1.17438 0.81399 0.75284 0.55014 0.92266 0.88330 0.80784 0.18892 0.07093 0.21084 1.17434 0.81414 0.73241 0.63609 0.90440 0.83872 0.88575 0.14106 0.09184 0.16498 1.17432 0.81399 0.74668 0.56611 0.89076 0.85076 0.89726 0.21267 0.12002 0.06595 1.17434 0.81408 0.74748 0.54339 0.86122 0.85748 0.90969 0.03787 0.18043 0.15312 1.17452 0.81394 0.74934 0.67268 0.81191 0.79247 0.92537 0.04015 0.10106 0.02190 1.17441 0.81411 0.75397 0.53240 0.91571 0.88318 0.80772 0.09403 0.06098 0.21700 1.17441 0.81412 0.75380 0.53527 0.91623 0.88818 0.80082 0.10279 0.09825 0.15912 1.17442 0.81415 0.75522 0.54055 0.89699 0.89889 0.80589 -0.00608 0.15892 0.20283 1.17430 0.81434 0.73410 0.69004 0.89164 0.84891 0.93404 0.17179 0.13898 0.21666 1.17431 0.81434 0.73498 0.68171 0.82059 0.94033 0.90985 0.10921 0.22927 0.19786 0.51279 0.25725 0.51433 0.23574 0.51409 0.26884 0.50993 0.25998 0.51619 0.25843 0.51712 0.24559 0.51633 0.27329 0.51545 0.26698 0.51057 0.20866 0.51527 0.23266 0.51494 0.23114 0.51369 0.26657 0.51032 0.29767 0.50709 0.21290 0.51177 0.23060 0.51622 0.25550 0.51615 0.25839 0.51586 0.25516 0.51314 0.26501 0.51529 0.25662 0.50809 0.30333 0.51316 0.26580 0.51389 0.25907 0.50905 0.30251 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 Cl O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.059908 -0.305523 -0.271711 -0.088346 0.184809 -0.528256 0.167552 -0.412202 0.395969 -0.343255 0.173204 -0.265008 -0.315653 -0.397165 -0.375840 -0.383750 -0.338511 -0.279112 -0.103343 -0.253506 -0.242989 -0.241789 -0.614783 -0.612455 0.229960 0.249932 0.217066 0.230091 0.225381 0.237287 0.210383 0.217569 0.280768 0.252071 0.253915 0.219736 0.192006 0.280012 0.257632 0.228280 0.225454 0.228986 0.221853 0.228087 0.188584 0.221049 0.227034 0.188436 0.00000 7.09605357e-01 -8.44314039e-01 -9.64596812e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8036 -2.1460 -0.2452 2.8140 -151.9705 -141.9523 -148.3918 9.8996 1.7050 3.3245 -4.5323 5.4859 -0.9536 9.8996 1.7050 3.3245 80.0641 -123.8697 21.5104 50.9475 -59.0959 9.4882 1.7084 -45.5647 26.4156 11.2195 -5315.8393 -5833.3656 -1608.1315 41.1271 61.2694 23.7968 -142.9144 -56.0308 82.1657 -1839.7518 -1192.9112 -1216.9286 5.9423 19.7718 -17.3407 0 -1440.3492231 4.758E-9 5.957E-6 -3.3696583,4.0786165,-0.7089582,7.360093,1.2676148,2.4716495 C01[X(C20H24Cl1N1O2)] 0.7096054 -0.844314 -0.0964597 @ 0.000008677 -0.000004289 -0.000013410 -0.000002989 0.000006945 -0.000006465 0.000005556 -0.000001341 0.000004820 0.000000038 -0.000002980 0.000008965 -0.000003638 0.000004879 -0.000007497 -0.000000351 -0.000006398 0.000010964 -0.000005603 0.000000098 -0.000003208 -0.000001540 0.000003770 0.000010101 0.000009077 -0.000008022 0.000008925 0.000009279 -0.000009818 -0.000002202 0.000003529 -0.000006222 -0.000007314 -0.000010145 -0.000015703 -0.000001513 0.000005373 0.000005805 0.000001173 -0.000003594 0.000000558 0.000004889 -0.000003683 0.000001519 0.000006656 0.000013307 0.000019545 -0.000006090 0.000000396 0.000001787 -0.000012088 0.000005349 -0.000001634 -0.000008451 -0.000015590 0.000011663 -0.000007497 -0.000003424 0.000004044 0.000006832 -0.000003025 0.000001470 0.000010624 -0.000001214 0.000004664 0.000010041 0.000007346 -0.000009053 -0.000001819 -0.000007941 0.000002601 -0.000001488 0.000003742 -0.000001683 0.000004719 0.000005840 -0.000002645 -0.000001571 0.000004034 -0.000008677 0.000002137 0.000002274 -0.000007391 0.000001261 0.000002030 -0.000006220 0.000001908 0.000001721 -0.000001498 0.000001252 0.000000165 0.000000201 -0.000003736 0.000001348 -0.000003337 0.000000538 -0.000004039 0.000005499 -0.000001708 -0.000000333 0.000000278 0.000001858 -0.000000450 0.000000808 0.000007164 -0.000003911 -0.000000914 0.000002233 -0.000005943 0.000000354 -0.000001594 0.000001645 -0.000001461 -0.000006715 -0.000006198 0.000006065 -0.000007093 -0.000002781 0.000004139 0.000006035 -0.000001466 0.000002454 0.000012670 -0.000003038 0.000004681 0.000011009 -0.000000806 -0.000000298 -0.000008538 -0.000000254 0.000000104 -0.000008980 -0.000001260 0.000001795 -0.000008234 0.000002770 -0.000000222 -0.000003958 0.000000596 0.000001407 -0.000000680 -0.000000878 0.000002671 -0.000004927 321.6724999999998 AuxInfo=1/0/N:23,24,22,20,21,8,14,15,18,13,6,16,10,12,17,9,19,7,11,5,1,4,3,2/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3/rA:48ClOONCCC3CC3CC3CC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s5;s3s8;s3s7;s2;s7;s9;s9;s4s12;s11;s13;s1s17s18;s14;s15;s20s21;s4;s4;s6;s6;s8;s8;s10;s10;s12;s12;s13;s14;s15;s16;s16;s17;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000216578 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 138 C1[X(C20H24ClNO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.6724999999998 0 1 AuxInfo=1/0/N:23,24,22,20,21,8,14,15,18,13,6,16,10,12,17,9,19,7,11,5,1,4,3,2/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3/rA:48ClOONCCC3CC3CC3CC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s5;s3s8;s3s7;s2;s7;s9;s9;s4s12;s11;s13;s1s17s18;s14;s15;s20s21;s4;s4;s6;s6;s8;s8;s10;s10;s12;s12;s13;s14;s15;s16;s16;s17;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2760.inp" -scrdir="/scratch/" chk=000216578-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 000216578 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 35 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 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 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 3 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000250 0.000065 0.095674 0.024859 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.468435e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2222.1669475016 296 684 296 92 92 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 48 48 48 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 0 0 321.6724999999998 AuxInfo=1/0/N:23,24,22,20,21,8,14,15,18,13,6,16,10,12,17,9,19,7,11,5,1,4,3,2/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3/rA:48ClOONCCC3CC3CC3CC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s5;s3s8;s3s7;s2;s7;s9;s9;s4s12;s11;s13;s1s17s18;s14;s15;s20s21;s4;s4;s6;s6;s8;s8;s10;s10;s12;s12;s13;s14;s15;s16;s16;s17;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.703560 0.000000 5.147159 4.420841 0.000000 7.848374 3.737824 6.933651 0.000000 6.200406 1.503767 3.142325 5.011237 0.000000 6.988780 2.474245 2.832655 5.356331 1.557962 0.000000 4.663443 2.470490 2.518112 5.327955 1.545442 2.585500 0.000000 7.384260 3.880120 2.511608 6.884913 2.629488 1.543567 3.323397 0.000000 7.020794 2.376620 4.050866 6.113964 1.541616 2.557871 2.580868 3.058749 0.000000 6.352873 4.515856 1.487675 7.546459 3.060727 2.560102 3.028201 1.536913 3.477929 0.000000 4.111869 3.739015 1.410229 6.205521 2.642627 3.024661 1.425776 3.277668 3.643889 2.463038 0.000000 6.626715 1.476757 4.677950 2.499851 2.531601 2.961845 3.039977 4.488248 3.768726 5.118511 4.018175 0.000000 4.100318 2.804381 3.765885 5.152420 2.533032 3.850646 1.421763 4.715629 3.257896 4.377738 2.430306 3.288147 0.000000 6.728339 3.571993 4.242333 7.246950 2.595146 3.635969 2.944976 3.709731 1.415524 3.603794 3.773453 4.924894 3.407545 0.000000 8.388508 2.812205 5.227641 6.313268 2.548448 3.138545 3.881202 3.657069 1.419746 4.478820 4.967871 4.198789 4.479157 2.438444 0.000000 7.327364 2.401408 6.152680 1.480866 3.798090 4.414878 4.252261 5.949585 4.744317 6.599845 5.346203 1.537151 4.056637 5.857338 4.944126 0.000000 2.787105 4.821687 2.370278 6.781335 3.928443 4.410289 2.476056 4.634150 4.873568 3.615812 1.419327 4.911196 2.807178 4.785636 6.245516 6.067901 0.000000 2.798990 4.137725 4.241674 5.839435 3.857741 5.021737 2.484429 5.751328 4.584437 5.128431 2.837423 4.341105 1.407986 4.491333 5.854016 4.970367 2.455410 0.000000 1.825671 4.956625 3.667627 6.596027 4.376257 5.214583 2.837866 5.687376 5.233068 4.793268 2.432581 5.021180 2.413850 5.068777 6.595181 5.884114 1.400111 1.409821 0.000000 7.877780 4.698838 5.500944 8.364581 3.890660 4.802550 4.355102 4.694174 2.459574 4.654679 5.138189 6.131713 4.687534 1.414256 2.818846 6.924712 6.087905 5.696728 6.316909 0.000000 9.334788 4.147015 6.291250 7.565663 3.857155 4.435389 5.033886 4.651568 2.460327 5.360575 6.068535 5.561454 5.514001 2.819512 1.410697 6.167262 7.290542 6.821285 7.595371 2.441183 0.000000 9.115847 4.937241 6.411705 8.512283 4.389888 5.133120 5.231800 5.100151 2.849149 5.438563 6.145311 6.405724 5.608227 2.450985 2.450376 7.065932 7.229643 6.762011 7.482901 1.412192 1.415383 0.000000 7.001799 4.439508 6.876036 1.478084 5.490514 5.886127 5.394105 7.342119 6.743677 7.748524 6.051809 3.115915 5.065789 7.721002 7.207779 2.470540 6.328893 5.405792 6.012183 8.943696 8.500544 9.298286 0.000000 9.082728 4.813846 8.365223 1.477247 6.215711 6.608817 6.640626 8.148198 7.135126 8.899073 7.612743 3.792197 6.346546 8.279254 7.129382 2.457608 8.184696 7.024390 7.898111 9.272340 8.257304 9.270273 2.445312 0.000000 7.981236 2.534722 3.916606 5.195617 2.158228 1.105733 3.488622 2.169036 2.836859 3.497828 4.103296 3.009143 4.597619 4.115933 2.888826 4.279289 5.475589 5.860663 6.195684 5.100926 4.171066 5.128821 5.974158 6.299408 0.000000 6.639490 2.810504 2.648442 4.939611 2.180802 1.104935 2.718302 2.167169 3.502140 2.892593 2.872877 2.731697 3.935740 4.515847 4.161133 4.253111 4.108100 4.925893 4.959637 5.775566 5.499987 6.193337 5.287812 6.290585 1.780594 0.000000 8.028990 4.628182 2.968113 7.225276 3.547005 2.159150 4.211530 1.105856 4.099878 2.180563 3.981680 4.990238 5.620758 4.808238 4.529516 6.464159 5.250455 6.593368 6.406161 5.738370 5.505684 6.046855 7.677270 8.488119 2.522582 2.406934 0.000000 8.114865 4.182351 3.421031 7.456599 2.978385 2.189681 3.898004 1.106975 2.836896 2.158860 4.062537 5.047915 5.193347 3.394530 3.146360 6.399237 5.425327 6.320729 6.390509 4.094647 3.890924 4.312668 8.056128 8.619782 2.449942 3.081707 1.783942 0.000000 6.882041 5.591231 2.056887 8.506417 4.152032 3.479344 4.070858 2.195573 4.493035 1.102376 3.285860 6.124046 5.390321 4.501656 5.400795 7.629537 4.206637 6.010513 5.489954 5.395186 6.165560 6.165336 8.664705 9.877275 4.323650 3.701182 2.394391 2.681532 0.000000 6.193201 4.529855 2.115358 7.854352 3.027676 3.034831 2.905594 2.194379 3.033352 1.105494 2.571584 5.378302 4.082269 2.767655 4.140333 6.760188 3.639609 4.833742 4.630371 3.734809 4.841017 4.676259 8.078398 9.157966 3.931555 3.584872 3.073737 2.382199 1.796650 0.000000 5.644118 2.128947 4.148163 2.846641 2.702478 3.162307 2.620149 4.559410 4.118646 4.887061 3.360786 1.108315 2.797705 5.072256 4.850013 2.202631 4.040367 3.600066 4.117044 6.392597 6.214292 6.885765 2.902857 4.274063 3.545822 2.679336 5.055967 5.284602 5.855837 5.182430 0.000000 7.369628 2.141149 4.786697 2.698683 2.938788 2.773211 3.672008 4.274268 4.187901 5.136657 4.437295 1.107233 4.214246 5.460451 4.434968 2.170552 5.434184 5.263103 5.763962 6.637261 5.818825 6.794884 3.458084 3.944131 2.578680 2.394732 4.550542 4.871806 6.048700 5.582013 1.804268 0.000000 4.967968 2.454587 4.662064 4.793422 2.664469 4.142786 2.158130 5.167519 3.121920 5.076410 3.415380 3.117410 1.094969 3.397423 4.111372 3.548905 3.901880 2.169808 3.411174 4.524620 5.080399 5.262144 4.906221 5.817188 4.668028 4.364773 6.105995 5.495845 6.141505 4.720719 2.936997 4.149001 0.000000 5.767602 3.916419 3.752795 7.413665 2.814506 3.893012 2.555223 3.898781 2.178820 3.369738 3.138895 5.097864 2.925939 1.095542 3.434852 6.092533 3.939268 3.762925 4.189180 2.173123 3.914751 3.438428 7.679496 8.539155 4.605414 4.585634 4.988588 3.821484 4.232115 2.442538 5.005368 5.712364 3.194609 0.000000 8.816871 2.570744 5.531637 5.678455 2.723334 3.014803 4.218976 3.803909 2.174386 4.888020 5.322084 3.750440 4.845439 3.428480 1.094443 4.405994 6.636378 6.252837 7.005546 3.912900 2.176024 3.441842 6.717246 6.417904 2.419364 3.931197 4.495985 3.420995 5.806771 4.775378 4.580259 3.800635 4.430257 4.337762 0.000000 8.269508 2.552471 6.717885 2.109978 4.039820 4.602135 4.814131 6.111858 4.712006 6.945388 6.006781 2.147464 4.710169 5.909796 4.589494 1.105535 6.873269 5.771327 6.749096 6.817128 5.706065 6.737562 3.400008 2.552922 4.223794 4.638069 6.622775 6.396324 7.978906 7.064254 3.087212 2.509370 4.060118 6.332121 3.910852 0.000000 6.827175 2.649700 6.355659 2.172778 3.982003 4.925146 4.173200 6.401724 4.784757 6.857215 5.345475 2.178294 3.611569 5.696829 5.118572 1.119629 5.904769 4.393957 5.480066 6.727794 6.241802 6.973574 2.707589 2.905870 4.944773 4.842761 7.049740 6.816375 7.923361 6.864795 2.524851 3.093884 2.943519 5.841769 4.778938 1.788499 0.000000 2.942288 5.781093 2.533556 7.611553 4.803485 5.034054 3.453108 5.019382 5.737877 3.839607 2.166688 5.792796 3.899464 5.597713 7.098452 7.004214 1.092650 3.453696 2.186330 6.848630 8.120652 8.017973 7.079111 9.044415 6.123018 4.643451 5.477260 5.860684 4.156447 3.992738 4.891608 6.192085 4.994147 4.722493 7.488035 7.827091 6.906690 0.000000 2.937391 4.759770 5.333934 6.065267 4.714955 5.976955 3.473719 6.780771 5.318221 6.194883 3.930392 4.922744 2.184076 5.169041 6.500282 5.250984 3.445009 1.092995 2.183288 6.247135 7.385061 7.282775 5.546236 7.101208 6.739272 5.895919 7.643225 7.298620 7.082221 5.838159 4.236497 5.928291 2.516078 4.480631 6.896126 6.049945 4.482049 4.359369 0.000000 7.934376 5.640516 5.970689 9.264674 4.769003 5.698395 4.970187 5.449888 3.447609 5.155072 5.593764 7.040355 5.186840 2.175942 3.914659 7.827718 6.363821 5.992123 6.532065 1.095869 3.437063 2.178679 9.747978 10.187820 6.096984 6.621715 6.485803 4.873927 5.777980 4.121889 7.197034 7.599706 5.103525 2.494677 5.008604 7.781514 7.539215 7.052855 6.473633 0.000000 10.374560 4.810770 7.229782 7.950397 4.722230 5.143685 6.005789 5.386620 3.449885 6.259741 7.062428 6.141813 6.475438 3.915464 2.174154 6.606324 8.316905 7.809453 8.623151 3.436034 1.096010 2.180634 9.016538 8.493837 4.674107 6.192403 6.118516 4.569060 7.018984 5.822040 6.915585 6.295760 5.963513 5.010622 2.503481 5.983440 6.755687 9.147389 8.339231 4.345756 0.000000 10.021050 5.991737 7.411875 9.501035 5.485620 6.188030 6.297608 6.061715 3.944971 6.374052 7.176810 7.461487 6.617200 3.445289 3.444060 8.049375 8.219394 7.716696 8.445008 2.181155 2.183751 1.095822 10.321752 10.184687 6.136108 7.260716 6.963536 5.194641 7.013911 5.573593 7.965347 7.842525 6.237869 4.343597 4.348245 7.657285 7.927648 8.981939 8.177907 2.514652 2.515890 0.000000 7.721279 5.440999 7.655424 2.119680 6.467700 6.705739 6.382162 8.135264 7.761502 8.575328 6.925493 4.051317 6.114760 8.774461 8.182005 3.416248 7.145193 6.376486 6.868587 10.007705 9.488389 10.336012 1.104612 2.659730 6.744613 6.014195 8.358998 8.891800 9.435832 8.988986 3.844575 4.182166 6.002403 8.730324 7.622252 4.216503 3.747593 7.802295 6.500374 10.825215 9.960100 11.360971 0.000000 6.194338 4.142736 5.928954 2.132617 4.940022 5.244194 4.676866 6.615118 6.317901 6.903421 5.151468 2.787301 4.487783 7.241570 6.943526 2.725339 5.379455 4.765485 5.180139 8.543356 8.288475 9.014214 1.103135 3.403849 5.490544 4.534166 6.922991 7.419078 7.772122 7.290803 2.239627 3.111310 4.555141 7.102021 6.534849 3.766559 2.996825 6.065878 5.061090 9.314727 8.897501 10.073521 1.782119 0.000000 6.680536 4.750425 7.277194 2.175584 5.817755 6.462900 5.555762 7.906834 6.961420 8.182608 6.279235 3.639031 4.940942 7.801432 7.490104 2.809901 6.401939 5.104806 5.843391 8.983478 8.710624 9.399987 1.120442 2.793107 6.627327 5.955839 8.359331 8.580622 9.137478 8.385226 3.354213 4.232923 4.692035 7.696799 7.109161 3.739418 2.582056 7.206242 5.029084 9.714923 9.263838 10.393384 1.800733 1.798267 0.000000 9.619926 5.742997 8.990464 2.120339 7.080032 7.331899 7.446149 8.851083 8.095317 9.605116 8.299227 4.580294 7.194539 9.259186 8.110847 3.407608 8.803146 7.775465 8.542039 10.295663 9.271938 10.309025 2.667500 1.105044 7.022923 6.891758 9.089466 9.390674 10.535960 9.950049 4.942848 4.580017 6.756415 9.481117 7.360281 3.580735 3.894449 9.590333 7.850853 11.214861 9.494589 11.236702 2.402269 3.656471 3.118008 0.000000 9.805304 4.793829 8.616224 2.122831 6.236064 6.552927 6.902017 8.071201 7.003773 8.975887 7.953745 3.966981 6.726254 8.221374 6.781620 2.687147 8.682015 7.572938 8.489109 9.109824 7.830370 8.943372 3.399318 1.104437 6.072068 6.364301 8.390964 8.428948 9.953316 9.224178 4.684199 3.975614 6.120091 8.617932 5.971209 2.312225 3.285627 9.563796 7.711893 10.077030 7.936472 9.808086 3.652505 4.233631 3.813639 1.787308 0.000000 9.024372 5.149441 8.832834 2.181573 6.583033 7.200312 6.890788 8.741832 7.392530 9.390160 7.935928 4.297336 6.371450 8.421402 7.423881 2.811505 8.406111 6.946814 7.939952 9.358214 8.467322 9.386796 2.795131 1.120222 6.962243 6.952859 9.189624 9.174832 10.410392 9.537237 4.704319 4.685826 5.734615 8.647657 6.815301 2.924048 2.823702 9.317530 6.854563 10.214116 8.722550 10.261491 3.102555 3.823191 2.679451 1.797835 1.800180 0.000000 C20H24ClNO2 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 0 321.6724999999998 AuxInfo=1/0/N:23,24,22,20,21,8,14,15,18,13,6,16,10,12,17,9,19,7,11,5,1,4,3,2/E:(1,2)(4,5)(7,8)/CRV:3.3,4.3,5.3,7.3,8.3,9.3,10.3,15.3,16.3,17.3,18.3,19.3/rA:48ClOONCCC3CC3CC3CC3C3C3CC3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s5;s6;s5;s3s8;s3s7;s2;s7;s9;s9;s4s12;s11;s13;s1s17s18;s14;s15;s20s21;s4;s4;s6;s6;s8;s8;s10;s10;s12;s12;s13;s14;s15;s16;s16;s17;s18;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1958481 0.1829206 0.1189791 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= 19306 NPrTT= 96716 LenC2= 16776 LenP2D= 52087. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 296 RedAO= T EigKep= 5.11D-04 NBF= 296 NBsUse= 296 1.00D-06 EigRej= -1.00D+00 NBFU= 296 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= 284 285 285 285 286 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 0 1 -1439.98165154600 -1440.09468571733 -0.113034171331 -1440.32927464914 -0.234588931808 -1440.32942473593 -0.000150086784 -1440.34810880579 -0.018684069865 -1440.34902937771 -0.000920571923 -1440.34909220455 -0.000062826840 -1440.34910492240 -0.000012717843 -1440.34921108153 -0.000106159129 -1440.34921723853 -0.000006156999 -1440.34921389481 0.000003343720 -1440.34921827003 -0.000004375220 -1440.34921835743 -0.000000087400 -1440.34921835883 -0.000000001399 -1440.34921835894 -0.000000000120 -1440.34921835893 0.000000000016 -1440.34921836 16 1.434052287538e+03 -7.819112135337e+03 2.722543681939e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 285538 IEndB= 285538 NGot= 939524096 MDV= 939343111 LenX= 939343111 LenY= 939255054 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= 48. Will process 49 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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= 939523316 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= 770000000 NMat= 147 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= 147 NMatS0= 147 NMatT0= 0 NMatD0= 147 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 1.88D-14 1.00D-09 XBig12= 4.14D+02 7.54D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 1.88D-14 1.00D-09 XBig12= 8.92D+01 1.46D+00. 144 vectors produced by pass 2 Test12= 1.88D-14 1.00D-09 XBig12= 5.42D-01 8.10D-02. 144 vectors produced by pass 3 Test12= 1.88D-14 1.00D-09 XBig12= 2.42D-04 1.24D-03. 87 vectors produced by pass 4 Test12= 1.88D-14 1.00D-09 XBig12= 4.84D-08 1.54D-05. 5 vectors produced by pass 5 Test12= 1.88D-14 1.00D-09 XBig12= 4.73D-12 2.15D-07. 3 vectors produced by pass 6 Test12= 1.88D-14 1.00D-09 XBig12= 3.32D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 671 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 246.957 -30.082 266.625 1.294 -3.411 194.605 381.772 -56.723 479.642 3.525 -7.193 369.660 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8659.400S 2017-11-22T07:52:20.000+01:00 -100.70134 -18.78904 -18.76162 -13.98891 -9.97594 -9.97572 -9.96945 -9.95487 -9.93373 -9.92405 -9.91782 -9.91713 -9.91705 -9.91585 -9.91583 -9.90959 -9.90918 -9.90886 -9.90882 -9.90778 -9.90751 -9.90584 -9.90546 -9.90378 -9.18036 -7.00608 -6.99245 -6.99204 -0.96516 -0.92826 -0.83345 -0.80918 -0.78295 -0.76243 -0.74071 -0.70538 -0.68706 -0.67826 -0.67275 -0.66772 -0.63570 -0.63394 -0.60498 -0.57421 -0.55819 -0.55093 -0.54754 -0.52455 -0.51594 -0.51051 -0.47401 -0.46432 -0.45065 -0.44410 -0.43336 -0.42786 -0.41999 -0.41384 -0.40753 -0.40251 -0.40071 -0.39645 -0.39105 -0.38782 -0.38038 -0.37498 -0.37357 -0.36123 -0.34739 -0.34371 -0.33934 -0.33779 -0.32794 -0.32376 -0.32218 -0.32009 -0.31522 -0.31444 -0.30823 -0.29934 -0.29723 -0.29434 -0.27742 -0.26786 -0.26316 -0.25463 -0.23050 -0.22720 -0.22273 -0.20879 -0.20390 -0.15952 -0.05504 -0.04671 -0.04384 -0.03630 -0.01461 0.04252 0.05054 0.07314 0.08095 0.08350 0.08585 0.09676 0.09967 0.10611 0.10830 0.10925 0.11714 0.12213 0.12735 0.13201 0.13297 0.13884 0.13932 0.14057 0.14470 0.14927 0.15167 0.15811 0.16227 0.16372 0.17038 0.17514 0.17988 0.18631 0.18810 0.18919 0.19317 0.19652 0.20642 0.20896 0.21746 0.22316 0.22895 0.23176 0.23420 0.24366 0.24629 0.24914 0.25608 0.25982 0.27003 0.27198 0.27573 0.28055 0.28764 0.29303 0.29568 0.30113 0.30692 0.31048 0.31838 0.32733 0.33214 0.33801 0.33895 0.34650 0.35118 0.35185 0.35563 0.35940 0.36586 0.36642 0.36978 0.37021 0.37557 0.38226 0.38977 0.39083 0.39978 0.40561 0.41462 0.41998 0.42027 0.42332 0.42783 0.44225 0.45123 0.45640 0.46112 0.46893 0.47548 0.47957 0.49002 0.49114 0.50439 0.51953 0.53590 0.54003 0.55154 0.55797 0.56421 0.57237 0.59322 0.59638 0.61442 0.61854 0.62585 0.63183 0.64167 0.64997 0.66035 0.66444 0.67542 0.69010 0.69757 0.71800 0.74125 0.74655 0.75126 0.77015 0.79026 0.81014 0.82026 0.85026 0.87856 0.88003 0.88327 0.90538 0.91344 0.91795 0.92058 0.92664 0.93775 0.94139 0.95746 0.97748 0.98492 0.99655 1.00094 1.01583 1.02769 1.03281 1.04137 1.04928 1.06419 1.06560 1.07878 1.09423 1.10954 1.12001 1.12391 1.13058 1.13342 1.15507 1.16467 1.17818 1.19526 1.19996 1.20962 1.21811 1.23597 1.25117 1.27493 1.27944 1.29983 1.32583 1.35141 1.37809 1.38648 1.40245 1.46832 1.49820 1.53066 1.53647 1.79267 1.84285 5.87715 5.90960 5.91323 8.81021 22.29608 22.38904 22.49387 22.51701 22.53289 22.55422 22.55970 22.57434 22.58159 22.59499 22.60997 22.65399 22.66007 22.67988 22.68383 22.68413 22.69753 22.74490 22.78048 22.78557 31.51996 41.56697 41.59407 217.71192 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 Cl O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.059857 -0.305602 -0.271763 -0.088301 0.184795 -0.528247 0.167472 -0.412316 0.396395 -0.343082 0.173088 -0.264885 -0.315495 -0.397344 -0.375920 -0.384009 -0.338516 -0.278997 -0.103493 -0.253431 -0.243010 -0.241812 -0.614792 -0.612437 0.229944 0.249957 0.217057 0.230116 0.225369 0.237241 0.210369 0.217547 0.280702 0.252105 0.253920 0.219790 0.192054 0.279995 0.257635 0.228245 0.225453 0.228993 0.221865 0.228076 0.188608 0.221051 0.227038 0.188430 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 Cl O O N C C C C C C C C C C C C C C C C C C C C -0.059857 -0.305602 -0.271763 -0.088301 0.184795 -0.048346 0.167472 0.034857 0.396395 0.119528 0.173088 0.163031 -0.034793 -0.145239 -0.122000 0.027835 -0.058520 -0.021363 -0.103493 -0.025186 -0.017557 -0.012818 0.023757 0.024081 0.00000 5.85968256e-01 -9.33109665e-01 1.05461948e-01 2.46956987e+02 -3.00821695e+01 2.66625034e+02 1.29376189e+00 -3.41093103e+00 1.94605336e+02 -9.3150 -6.7642 -0.0005 0.0011 0.0022 5.9883 13.0914 19.4945 33.0197 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.7369 19.2694 32.9597 43.0176 52.2012 68.8168 92.4743 100.1256 113.0915 150.2748 169.5701 175.1498 181.5769 194.1336 210.7045 223.9516 242.5902 246.8033 260.0169 281.5870 300.6246 319.5777 333.9837 356.4631 361.0418 380.8002 405.5754 420.7796 447.8905 463.5794 470.0197 489.7419 534.0289 562.1401 579.7277 604.2533 616.7154 619.8994 651.6000 682.9413 706.9212 731.6921 757.9677 769.0596 809.7109 812.3830 815.4118 823.2023 855.0137 858.0810 875.0576 888.2144 894.3544 932.6866 951.6946 963.5924 980.4433 983.9247 990.7194 995.9544 1005.6083 1027.7654 1031.3112 1032.8838 1038.8047 1069.7178 1070.3495 1082.3905 1085.4570 1092.1810 1096.7944 1101.7763 1123.3088 1137.8765 1165.4123 1171.3830 1172.6303 1186.0987 1191.7817 1195.1763 1235.0518 1237.0309 1251.9053 1252.5739 1266.3171 1280.0809 1288.3374 1317.2422 1327.5976 1337.7823 1355.4769 1361.4380 1371.1106 1379.6434 1381.8901 1389.5110 1418.4739 1433.9184 1441.8352 1457.4669 1460.5706 1460.8931 1464.3606 1472.8314 1474.5203 1476.1034 1476.3090 1480.9813 1484.6430 1490.8260 1565.6912 1590.2411 1595.7198 1611.1881 2847.7040 2854.5229 2870.8793 2966.6591 2992.1075 3005.0041 3011.3206 3018.4345 3024.0922 3029.8460 3047.6288 3048.2566 3068.1351 3077.7766 3086.8840 3091.1006 3122.5544 3130.8563 3143.6338 3149.3141 3154.5913 3166.1134 3176.7716 3182.8634 2.5766 4.9105 4.3581 6.0576 4.4761 4.3163 2.5799 3.3102 3.4547 3.3279 3.3102 2.8251 5.9927 3.7444 1.2094 3.2517 1.9603 1.9439 3.7868 4.3984 3.1198 4.2337 3.8488 2.5665 3.7988 4.7058 2.8546 2.6458 4.5569 3.5827 3.8597 4.1914 3.4601 4.7319 4.7152 3.6686 5.9685 4.4932 5.5202 5.5992 1.7238 3.7761 1.9077 1.9995 2.3436 1.2570 1.6122 3.8332 1.7619 1.6778 1.5007 3.5311 3.2127 1.5601 3.9691 1.3531 1.4017 7.8426 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