Gaussian 09 GINC-KIMIK2133 CBGUSER 000052485 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 310.2441999999998 0 1 AuxInfo=1/0/N:13,14,25,7,8,23,16,19,17,20,24,21,9,5,22,6,10,15,12,18,11,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:50ONNN2CC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s6;s3s9;s1s6;s3;s7;s8;s12;s10;s11s16;s4s15;s15;s12;s18;s21;s19s22;s4s20;s22;s5;s5;s7;s7;s8;s8;s9;s13;s13;s13;s14;s14;s14;s3;s16;s17;s19;s20;s21;s23;s24;s1;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-694.inp" -scrdir="/scratch/" chk=000052485.chk nprocshared=8 mem=31GB #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 000052485 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 16 14 14 14 12 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 1 15.9949146 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 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 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 24 25 25 25 11 47 5 7 8 10 12 39 18 24 6 26 27 9 11 13 28 29 14 30 31 10 32 16 17 15 20 33 34 35 36 37 38 18 19 17 40 41 21 23 42 24 43 22 44 23 25 45 46 48 49 50 1.3625 0.9726 1.4402 1.4703 1.4704 1.4054 1.4149 1.0155 1.3465 1.3527 1.4934 1.0964 1.0974 1.3947 1.395 1.5147 1.098 1.095 1.5148 1.0974 1.0944 1.3973 1.0874 1.3974 1.3949 1.4015 1.3873 1.0955 1.0944 1.0963 1.0954 1.0943 1.096 1.4106 1.4052 1.3949 1.0872 1.0867 1.3921 1.3919 1.0865 1.3801 1.0842 1.3971 1.0893 1.3893 1.4916 1.0865 1.0852 1.0953 1.0953 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 5 5 7 10 10 12 18 2 2 2 6 6 26 5 5 9 2 2 2 13 13 28 2 2 2 14 14 30 6 6 10 3 3 9 1 1 6 3 3 15 7 7 7 33 33 34 8 8 8 36 36 37 12 12 18 10 10 17 11 11 16 4 4 15 15 15 23 12 12 24 18 18 22 21 21 23 19 19 22 4 4 20 22 22 22 48 48 49 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 25 25 25 47 7 8 8 12 39 39 24 6 26 27 26 27 27 9 11 11 13 28 29 28 29 29 14 30 31 30 31 31 10 32 32 9 16 16 6 17 17 15 20 20 33 34 35 34 35 35 36 37 38 37 38 38 18 19 19 17 40 40 16 41 41 15 21 21 23 42 42 24 43 43 22 44 44 23 25 25 22 45 45 20 46 46 48 49 50 49 50 50 109.0535 111.2669 111.261 109.5761 132.4926 113.3997 113.7279 118.2176 112.2687 111.73 110.1304 104.7137 111.3805 106.3602 119.282 120.7129 120.005 111.4861 111.3413 111.2812 109.2514 106.3119 106.9402 111.4907 111.7827 110.8987 109.8848 104.8833 107.6107 120.1769 119.7153 120.0599 120.2271 120.1222 119.6507 120.7783 119.2297 119.992 121.7519 118.0483 120.1998 111.906 112.735 109.4096 109.2399 107.0557 106.1822 111.7562 112.4851 109.6634 108.8785 107.2973 106.4973 118.0818 121.5828 120.3354 120.1748 120.5907 119.2345 120.0005 120.7867 119.2128 121.8456 120.0954 118.059 120.3912 122.2004 117.4062 117.5428 123.0576 119.3809 121.6191 119.1146 119.2662 120.0122 119.9409 120.0469 119.5831 119.4798 120.9371 124.1124 115.0548 120.8318 111.348 110.971 110.0675 106.9915 108.5507 108.8103 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 47 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 12 12 39 39 10 10 39 39 24 24 18 18 2 2 26 26 27 27 5 5 11 11 5 5 9 9 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 6 6 32 32 3 3 9 9 1 1 6 6 3 3 20 20 3 3 15 15 12 12 19 19 12 12 18 18 10 10 40 40 4 4 15 15 15 15 42 42 12 12 43 43 18 18 44 44 21 21 25 25 21 21 21 23 23 23 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 11 11 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 18 18 24 24 6 6 6 6 6 6 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 16 16 16 16 17 17 17 17 15 15 15 15 20 20 20 20 18 18 18 18 19 19 19 19 17 17 17 17 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 23 23 23 23 25 25 25 25 25 25 6 17 6 26 27 6 26 27 13 28 29 13 28 29 14 30 31 14 30 31 9 16 9 16 15 20 15 20 15 21 20 46 9 11 9 11 9 11 10 32 10 32 1 17 1 17 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 3 16 3 16 17 40 17 40 16 41 16 41 18 19 18 19 24 43 24 43 4 21 4 21 23 42 23 42 11 41 11 41 22 44 22 44 22 45 22 45 4 46 4 46 23 25 23 25 19 45 19 45 48 49 50 48 49 50 -179.9503 0.0263 -60.0062 -177.3069 64.7211 177.4974 60.1967 -57.7753 -179.9977 -57.7066 61.4962 -56.5347 65.7564 -175.0407 -60.0064 63.4286 -176.4822 176.5271 -60.0379 60.0513 29.9114 -150.0422 -157.7618 22.2847 -149.9302 30.0386 37.7623 -142.2689 -0.0036 179.9974 0.0039 179.6568 -44.9979 135.0232 76.4128 -103.566 -169.0328 10.9884 -179.9968 -2.5141 -0.0178 177.4649 -0.0243 179.9993 179.997 0.0206 -47.367 76.2465 -165.8476 -170.8536 -47.24 70.6659 74.073 -162.3135 -44.4076 -48.5948 74.2404 -167.4478 -173.1018 -50.2666 68.0452 71.4924 -165.6724 -47.3606 -179.9547 -0.0009 2.5713 -177.4749 179.9707 0.033 0.0169 -179.9209 -179.9815 -0.0125 -0.0048 179.9642 179.9684 -0.0281 0.0002 -179.9962 -179.9693 1.6167 0.0 -178.414 0.0016 -179.9993 179.9981 -0.0028 -179.9986 0.5612 0.0051 -179.4352 -0.014 -179.9835 179.9245 -0.0449 -179.9974 0.1207 0.0035 -179.8784 -0.0078 -179.9989 179.4586 -0.5325 -0.0021 -179.6359 178.4724 -1.1613 -0.0063 -179.9466 179.8754 -0.0649 0.0084 179.9994 179.9486 -0.0604 -154.5784 -35.5122 84.9948 25.4813 144.5476 -94.9455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 273 300 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 50 50 50 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= 20100 NPrTT= 102075 LenC2= 16709 LenP2D= 51268. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 3.80D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 273 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00028 0.00163 0.00223 0.00351 0.00726 0.00820 0.01024 0.01334 0.01507 0.01648 0.01676 0.01734 0.01772 0.01988 0.02050 0.02080 0.02105 0.02117 0.02132 0.02140 0.02153 0.02158 0.02159 0.02163 0.02171 0.02176 0.02202 0.02210 0.02226 0.02248 0.02289 0.02338 0.02374 0.02569 0.02757 0.04465 0.04636 0.05055 0.05573 0.05593 0.05614 0.05666 0.05752 0.05773 0.06705 0.07175 0.07277 0.09558 0.09639 0.10259 0.12946 0.13016 0.13621 0.15405 0.15523 0.15766 0.15979 0.15982 0.15996 0.15999 0.16001 0.16001 0.16003 0.16007 0.16008 0.16023 0.16036 0.16050 0.16070 0.16119 0.16161 0.16229 0.18659 0.19574 0.22222 0.22367 0.22423 0.22733 0.23085 0.23395 0.23517 0.23547 0.24099 0.24455 0.24520 0.24738 0.24800 0.24989 0.25078 0.25757 0.28786 0.31008 0.31346 0.33377 0.33456 0.33881 0.33958 0.34043 0.34111 0.34128 0.34180 0.34200 0.34209 0.34241 0.34263 0.34283 0.34319 0.34374 0.34399 0.34692 0.34768 0.34900 0.35152 0.35204 0.35231 0.35234 0.35292 0.35406 0.36154 0.36895 0.38113 0.39667 0.40692 0.41954 0.42409 0.42807 0.43689 0.43919 0.44720 0.45162 0.45375 0.45705 0.45848 0.46440 0.46516 0.46601 0.46976 0.47555 0.49411 0.51066 0.51568 0.52835 0.53525 0.54118 RFO step: Lambda=-3.63488813D-08. 1 2 0.00089524 0.00000063 0.00000038 0.00000006 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 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 2.67161 1.86908 2.80343 2.81627 2.81178 2.69348 2.64159 1.92831 2.63176 2.55108 2.88391 2.09129 2.10904 2.66322 2.68438 2.91105 2.11694 2.09034 2.91197 2.11675 2.08697 2.68226 2.06728 2.68021 2.66903 2.74811 2.66484 2.08707 2.08744 2.08996 2.08584 2.08844 2.09011 2.73605 2.70602 2.66424 2.07189 2.07466 2.70598 2.63933 2.07419 2.68743 2.06299 2.64469 2.06950 2.71243 2.86855 2.07296 2.07402 2.09126 2.08418 2.09128 1.93035 1.94253 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0.00090 0.00063 0.00065 0.00068 -0.00130 -0.00136 -0.00136 -0.00133 -0.00139 -0.00139 -0.00133 -0.00139 -0.00140 0.00000 0.00001 0.00013 0.00014 -0.00001 -0.00008 -0.00003 -0.00010 0.00009 0.00008 -0.00003 -0.00004 0.00023 0.00021 0.00047 0.00045 -0.00009 -0.00005 -0.00034 -0.00030 -0.00028 -0.00032 -0.00027 -0.00031 0.00018 0.00028 0.00016 0.00026 0.00004 0.00004 0.00011 0.00012 0.00017 0.00016 0.00021 0.00019 0.00010 0.00011 0.00000 0.00001 -0.00002 -0.00011 -0.00005 -0.00014 0.00005 0.00004 0.00006 0.00006 -0.00020 -0.00021 -0.00020 -0.00020 -0.00086 -0.00096 -0.00097 -0.00087 -0.00097 -0.00098 2.67156 1.86906 2.80354 2.81641 2.81190 2.69347 2.64160 1.92834 2.63177 2.55109 2.88391 2.09129 2.10901 2.66323 2.68433 2.91108 2.11688 2.09031 2.91193 2.11673 2.08698 2.68225 2.06727 2.68021 2.66906 2.74808 2.66484 2.08707 2.08744 2.08997 2.08584 2.08844 2.09013 2.73600 2.70600 2.66424 2.07188 2.07466 2.70593 2.63938 2.07419 2.68747 2.06298 2.64474 2.06950 2.71237 2.86856 2.07295 2.07402 2.09126 2.08420 2.09127 1.93035 1.94244 1.96397 1.97839 2.24683 2.00901 2.02374 2.02860 1.97722 1.89507 1.95841 1.88797 1.89918 1.83969 2.11850 2.09446 2.06931 1.98108 1.94020 1.86722 1.91664 1.89634 1.85702 1.97051 1.94364 1.87961 1.91696 1.89109 1.85739 2.12001 2.03748 2.12541 2.13833 2.06628 2.07711 2.03797 2.13794 2.10719 2.07598 2.15437 2.05232 1.92500 1.96207 1.92244 1.88163 1.89722 1.87348 1.92111 1.95704 1.92626 1.88355 1.89805 1.87609 2.05882 2.16229 2.06206 2.09812 2.09510 2.08991 2.09433 2.09999 2.08880 2.15361 2.04907 2.08049 2.11413 2.10584 2.06257 2.08695 2.11408 2.08117 2.12935 2.03539 2.11843 2.06399 2.12468 2.09445 2.11579 2.08898 2.07833 2.18527 2.02229 2.07549 1.94122 1.94544 1.94099 1.88262 1.86779 1.88252 -3.10471 0.05132 -1.37144 2.81403 0.78767 2.66934 0.57161 -1.45475 2.79956 -1.31260 0.70802 -1.24895 0.92207 2.94270 -1.30326 0.86281 2.89298 2.75645 -1.36066 0.66951 0.62694 -2.57347 -2.61039 0.47239 -2.92859 0.24865 0.30941 -2.79653 0.00620 3.14133 0.01589 3.13929 -0.35204 2.83634 1.74972 -1.34509 -2.54324 0.64514 -3.11792 -0.00190 -0.02246 3.09356 -0.02573 3.10169 -3.12185 0.00558 -0.95603 1.14450 -3.05024 -3.13974 -1.03921 1.04923 1.11886 -3.06378 -0.97535 -1.00576 1.09120 -3.10096 3.09678 -1.08944 1.00158 1.07455 -3.11168 -1.02065 3.10090 0.01847 -0.01383 -3.09626 -3.08222 0.06976 0.00267 -3.12854 -3.14154 -0.01305 0.01505 -3.13965 -3.06495 0.08167 0.04308 -3.09349 3.08248 -0.01113 -0.02391 -3.11752 -0.03577 3.11239 3.10109 -0.03393 -3.11704 0.06388 0.02959 -3.07268 -0.01915 3.13546 3.11209 -0.01648 -3.12188 0.01465 0.01353 -3.13312 -0.00410 -3.13184 3.09912 -0.02862 -0.00669 -3.12958 3.08783 -0.03506 0.01209 -3.14144 -3.12420 0.00546 -0.01709 3.11073 3.13622 -0.01914 -2.09763 0.00412 2.10557 1.03183 3.13358 -1.04816 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.004194 0.000895 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.847280e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 24 25 25 25 11 47 5 7 8 10 12 39 18 24 6 26 27 9 11 13 28 29 14 30 31 10 32 16 17 15 20 33 34 35 36 37 38 18 19 17 40 41 21 23 42 24 43 22 44 23 25 45 46 48 49 50 1.4138 0.9891 1.4835 1.4903 1.4879 1.4253 1.3979 1.0204 1.3927 1.35 1.5261 1.1067 1.1161 1.4093 1.4205 1.5405 1.1202 1.1062 1.5409 1.1201 1.1044 1.4194 1.094 1.4183 1.4124 1.4542 1.4102 1.1044 1.1046 1.106 1.1038 1.1052 1.106 1.4479 1.432 1.4099 1.0964 1.0979 1.4319 1.3967 1.0976 1.4221 1.0917 1.3995 1.0951 1.4354 1.518 1.097 1.0975 1.1066 1.1029 1.1067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 5 5 7 10 10 12 18 2 2 2 6 6 26 5 5 9 2 2 2 13 13 28 2 2 2 14 14 30 6 6 10 3 3 9 1 1 6 3 3 15 7 7 7 33 33 34 8 8 8 36 36 37 12 12 18 10 10 17 11 11 16 4 4 15 15 15 23 12 12 24 18 18 22 21 21 23 19 19 22 4 4 20 22 22 22 48 48 49 1 2 2 2 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 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 25 25 25 47 7 8 8 12 39 39 24 6 26 27 26 27 27 9 11 11 13 28 29 28 29 29 14 30 31 30 31 31 10 32 32 9 16 16 6 17 17 15 20 20 33 34 35 34 35 35 36 37 38 37 38 38 18 19 19 17 40 40 16 41 41 15 21 21 23 42 42 24 43 43 22 44 44 23 25 25 22 45 45 20 46 46 48 49 50 49 50 50 110.6008 111.2987 112.531 113.3642 128.738 115.1037 115.9571 116.2305 113.2848 108.5797 112.2131 108.167 108.8169 105.4064 121.3799 120.0037 118.5634 113.5166 111.1689 106.985 109.809 108.6514 106.3922 112.9032 111.3623 107.6926 109.8302 108.3552 106.4202 121.4672 116.7352 121.7809 122.5249 118.383 119.0081 116.7661 122.4965 120.7321 118.9501 123.4302 117.5892 110.2986 112.418 110.1449 107.8059 108.7043 107.3431 110.0673 112.1313 110.363 107.9239 108.7515 107.4933 117.9594 123.8968 118.1432 120.2154 120.0383 119.7437 119.9956 120.3197 119.6805 123.3944 117.3998 119.2048 121.134 120.6549 118.1743 119.5756 121.1208 119.2474 122.0036 116.6153 121.3805 118.257 121.7412 119.9982 121.226 119.6912 119.0781 125.206 115.8699 118.9161 111.2216 111.4667 111.2088 107.8713 107.0134 107.8609 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 47 7 7 7 8 8 8 5 5 5 8 8 8 5 5 5 7 7 7 12 12 39 39 10 10 39 39 24 24 18 18 2 2 26 26 27 27 5 5 11 11 5 5 9 9 2 2 2 28 28 28 29 29 29 2 2 2 30 30 30 31 31 31 6 6 32 32 3 3 9 9 1 1 6 6 3 3 20 20 3 3 15 15 12 12 19 19 12 12 18 18 10 10 40 40 4 4 15 15 15 15 42 42 12 12 43 43 18 18 44 44 21 21 25 25 21 21 21 23 23 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 11 11 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 12 12 12 12 18 18 24 24 6 6 6 6 6 6 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 10 10 10 10 16 16 16 16 17 17 17 17 15 15 15 15 20 20 20 20 18 18 18 18 19 19 19 19 17 17 17 17 21 21 21 21 23 23 23 23 24 24 24 24 22 22 22 22 23 23 23 23 25 25 25 25 25 6 17 6 26 27 6 26 27 13 28 29 13 28 29 14 30 31 14 30 31 9 16 9 16 15 20 15 20 15 21 20 46 9 11 9 11 9 11 10 32 10 32 1 17 1 17 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 3 16 3 16 17 40 17 40 16 41 16 41 18 19 18 19 24 43 24 43 4 21 4 21 23 42 23 42 11 41 11 41 22 44 22 44 22 45 22 45 4 46 4 46 23 25 23 25 19 45 19 45 48 49 50 48 49 -177.8348 2.9987 -78.5569 161.2604 45.1562 152.9404 32.7577 -83.3465 160.4095 -75.1993 40.5681 -71.5349 52.8564 168.6238 -74.6313 49.4717 165.7911 157.9537 -77.9433 38.3761 35.855 -147.5139 -149.5621 27.069 -167.7515 14.3058 17.7043 -160.2384 0.359 179.9867 0.8974 179.85 -20.1808 162.5051 100.2364 -77.0777 -145.7341 36.9517 -178.6383 -0.0964 -1.2865 177.2554 -1.474 177.7081 -178.8633 0.3188 -54.8193 65.5311 -174.8117 -179.9429 -59.5924 60.0647 64.0701 -175.5794 -55.9223 -57.5513 62.599 -177.5937 177.5086 -62.3411 57.4662 61.6434 -178.2063 -58.399 177.6683 1.0573 -0.7998 -177.4108 -176.5978 4.0011 0.1544 -179.2467 -180.0021 -0.7524 0.8638 -179.8865 -175.6218 4.6673 2.441 -177.2699 176.6182 -0.6345 -1.3506 -178.6033 -2.0332 178.3455 177.6946 -1.9267 -178.6032 3.6439 1.6864 -176.0665 -1.0992 179.6463 178.3037 -0.9509 -178.8802 0.8305 0.7637 -179.5256 -0.2407 -179.4476 177.5664 -1.6405 -0.3821 -179.3053 176.9225 -2.0008 0.6897 -179.9935 -179.0073 0.3095 -0.9675 178.2441 179.7034 -1.085 -120.1362 0.2909 120.696 59.1689 179.5961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 310.2441999999998 AuxInfo=1/0/N:13,14,25,7,8,23,16,19,17,20,24,21,9,5,22,6,10,15,12,18,11,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:50ONNN2CC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s6;s3s9;s1s6;s3;s7;s8;s12;s10;s11s16;s4s15;s15;s12;s18;s21;s19s22;s4s20;s22;s5;s5;s7;s7;s8;s8;s9;s13;s13;s13;s14;s14;s14;s3;s16;s17;s19;s20;s21;s23;s24;s1;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.056370 0.000000 5.562547 5.128951 0.000000 8.921136 6.535435 4.196813 0.000000 2.857198 1.440238 4.921994 7.197988 0.000000 2.397467 2.436080 3.705330 6.655098 1.493358 0.000000 4.164199 1.470331 5.275642 6.556404 2.402570 2.888410 0.000000 4.983822 1.470357 6.511707 7.476093 2.402506 3.744260 2.402614 0.000000 3.665986 2.892881 2.429956 5.358105 2.492557 1.394727 3.306649 4.289356 0.000000 4.157154 4.235210 1.405408 5.234547 3.781148 2.420083 4.394228 5.663053 1.397259 0.000000 1.362540 3.612167 4.200104 7.655708 2.510802 1.395004 3.755901 4.825381 2.416039 2.794697 0.000000 6.604100 5.303747 1.414896 2.782361 5.457701 4.499573 5.411519 6.579208 3.123158 2.581386 5.260651 0.000000 5.669684 2.467317 6.009882 6.287126 3.749819 4.282311 1.514698 2.844564 4.393626 5.406730 5.223786 5.800440 0.000000 5.557000 2.467465 6.875107 7.825400 2.895977 4.254990 3.760818 1.514769 4.710992 6.101113 5.386942 6.947051 4.226001 0.000000 7.853560 6.436262 2.460313 2.409845 6.608400 5.720094 6.672435 7.605318 4.326072 3.775269 6.503956 1.401490 6.947811 7.792088 0.000000 3.653837 5.002716 2.428766 6.461986 4.282933 2.789652 5.004839 6.426924 2.415942 1.397362 2.415999 3.756697 6.177578 6.936153 4.885476 0.000000 2.378718 4.753304 3.704700 7.572429 3.789577 2.416001 4.739119 6.076773 2.789739 2.420282 1.394866 4.960512 6.099141 6.634893 6.154213 1.394883 0.000000 8.915509 6.954908 3.726646 1.346507 7.378149 6.677075 7.137012 7.982277 5.299669 4.959596 7.592165 2.411496 7.118500 8.177073 1.410631 6.139742 7.361788 0.000000 8.251254 7.321278 2.882038 3.683391 7.262845 6.273567 7.688348 8.501763 4.930013 4.190623 6.907173 2.449847 8.131706 8.534305 1.405234 5.094155 6.403450 2.442723 0.000000 6.604459 4.713880 2.402561 2.414211 5.195812 4.456494 4.583955 5.928323 3.212406 3.078271 5.346179 1.387254 4.699761 6.510492 2.417562 4.267768 5.268514 2.763708 3.712126 0.000000 10.156950 8.204582 4.862845 2.372979 8.600274 7.918870 8.474090 9.160382 6.536281 6.153930 8.826344 3.674632 8.422716 9.218137 2.403199 7.288357 8.550343 1.392132 2.775237 4.155708 0.000000 10.467771 8.914091 5.091846 3.658324 9.112158 8.327638 9.292791 9.915080 6.951348 6.418788 9.128129 4.189983 9.419746 9.852006 2.788668 7.431817 8.732821 2.435008 2.403485 5.019766 1.397097 0.000000 9.593427 8.521556 4.273765 4.168216 8.510678 7.594750 8.945397 9.618074 6.254646 5.572483 8.259972 3.717355 9.292030 9.539724 2.427151 6.453641 7.759529 2.821899 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6.403613 8.327032 2.913559 3.908637 4.290287 2.208849 4.338374 5.591875 4.916165 6.744943 5.049953 1.105154 7.735234 6.329010 6.038573 8.451338 8.316942 6.573259 9.597587 10.073283 9.453830 7.426790 11.408003 2.128027 3.658761 4.679580 4.896437 2.572882 3.099214 3.970346 5.072166 4.951621 6.110559 1.786201 0.000000 6.608678 3.473929 7.588906 8.680653 4.125180 5.312343 4.636139 2.187224 5.609820 6.930701 6.455149 7.648776 5.000686 1.106037 8.541508 7.831568 7.622862 9.000672 9.256391 7.248723 10.089804 10.702788 10.289330 7.819970 11.971286 3.606793 4.722022 4.874979 5.524498 2.515356 2.490792 4.987438 5.138656 4.517267 6.046948 1.796258 1.783127 0.000000 6.145012 6.105000 1.020415 4.807478 5.852258 4.504071 6.472261 7.331971 3.326369 2.075311 4.749575 2.060089 6.763389 7.307208 2.594441 2.602075 3.983022 4.014494 2.556627 3.336294 4.981316 4.965040 3.900328 4.489143 6.374118 6.234138 6.639299 7.480878 5.833023 8.138977 7.808655 3.703697 5.963083 7.611886 7.219186 6.723701 7.095416 8.362981 0.000000 4.646091 6.220525 2.663290 6.746829 5.465152 3.939442 6.509768 7.567749 3.442290 2.184149 3.435900 3.956418 7.256064 7.767650 4.886805 1.096396 2.173372 6.210387 4.940862 4.756980 7.273828 7.303150 6.218771 6.098142 8.678038 5.886858 5.921673 7.287586 5.659585 8.096763 8.242500 4.368030 6.767074 8.209605 7.619273 7.511335 7.351039 8.861653 2.433901 0.000000 2.737150 5.941029 4.614142 8.631396 4.734202 3.457327 6.299894 7.172751 3.914082 3.444431 2.183053 5.876471 7.474975 7.502893 7.048483 2.173902 1.097863 8.319575 7.246112 6.319288 9.509765 9.646364 8.574032 7.723437 11.060144 5.038840 4.797742 6.759824 5.489840 7.363212 8.031178 5.006633 7.328019 8.363883 7.863248 7.604949 6.901190 8.531153 4.692490 2.497472 0.000000 7.946049 7.428006 2.644783 4.689834 7.374172 6.179523 7.895010 8.468893 4.912126 3.903117 6.568978 2.815747 7.930541 8.188886 2.204098 4.523727 5.860837 3.475600 1.097615 4.204545 3.918526 3.447641 2.145481 4.912705 4.703091 7.619742 8.284254 8.972021 7.411935 9.391466 8.843771 4.971634 6.975919 8.644602 8.435665 7.410224 8.035964 9.147917 1.983508 4.248847 6.527228 0.000000 5.855252 3.908806 2.754339 3.419928 4.403304 3.700851 3.551228 5.193578 2.631320 2.827613 4.654312 2.184422 3.361988 5.801703 3.457516 4.002905 4.783518 3.875849 4.716037 1.091686 5.307123 6.187565 5.916301 2.175153 7.676598 5.244420 5.042623 4.575870 2.989783 6.033875 5.267212 2.296647 2.594539 4.323615 3.591991 5.313761 6.094104 6.800074 3.727234 4.603356 5.780504 4.964458 0.000000 11.259387 9.037606 5.879789 2.576396 9.747478 9.009435 8.962190 9.848670 7.622205 7.177545 9.893820 4.643055 8.111098 9.822755 3.455747 8.277774 9.573434 2.157510 3.916764 4.803723 1.095132 2.180388 3.443133 3.919930 2.791146 10.253020 10.628975 10.015681 8.725954 10.925883 9.636919 7.069249 7.047490 8.577578 8.268493 8.845030 10.230670 10.565547 6.003503 8.246538 10.441284 5.013092 5.859218 0.000000 10.400334 9.550860 4.982976 5.325349 9.672577 8.567470 9.972839 10.470898 7.251310 6.321347 9.023220 4.705080 9.752392 10.076870 3.454126 6.952873 8.304312 3.935189 2.161432 5.896869 3.423984 2.189526 1.096961 6.093981 2.750635 9.888773 10.625552 11.080572 9.565637 11.470636 10.708621 7.135864 8.705177 10.368654 10.204402 9.165638 10.021699 10.933512 4.385242 6.568535 8.922300 2.458468 6.860427 4.351698 0.000000 8.246529 5.491123 4.641863 2.078447 6.427358 6.043152 4.891721 6.413125 4.980877 5.173901 7.107267 3.435065 3.872568 7.003402 3.883744 6.390947 7.262415 3.313348 5.310668 2.176328 4.489819 5.755265 6.078588 1.097522 7.038283 7.227629 7.055528 5.805418 4.685165 7.342452 6.062843 4.321451 2.992380 4.507720 3.776877 6.338729 7.593211 7.799551 5.453277 6.838351 8.243179 6.000151 2.486427 4.574345 7.162736 0.000000 0.989075 5.233270 6.107622 9.750395 3.807289 3.252649 5.652235 6.192082 4.418887 4.707893 1.990220 7.198340 7.099218 6.667646 8.525494 3.934733 2.535100 9.678428 8.931160 7.302650 10.980922 11.286123 10.308662 8.653801 12.754379 3.969254 3.422229 5.763788 5.072106 6.035863 7.139116 5.354799 7.272398 7.820016 7.536599 7.106731 6.010032 7.554232 6.464011 4.653860 2.371420 8.294322 6.519902 11.835777 10.748119 8.952669 0.000000 12.591077 10.948760 7.073671 5.636980 11.390444 10.507113 11.279209 11.675209 9.126471 8.451138 11.208490 6.342579 10.708194 11.234726 4.905431 9.330624 10.678399 4.520811 4.196540 7.152581 3.280490 2.178313 2.871326 6.798523 1.106647 11.622247 12.393336 12.394141 11.043026 12.760047 11.680560 8.727403 9.605297 11.142756 11.107370 10.198614 11.395706 11.939510 6.741623 9.085866 11.413486 4.920377 8.228725 3.558115 2.790817 7.690639 13.062709 0.000000 12.922713 11.038944 7.318609 4.930847 11.614208 10.763104 11.138896 11.818519 9.354418 8.718111 11.524453 6.343235 10.395978 11.580286 4.924195 9.662856 11.030470 4.093328 4.644688 6.879545 2.662897 2.178529 3.480799 6.231463 1.102899 11.994449 12.556294 12.225890 10.879145 12.910697 11.696567 8.900079 9.307639 10.845927 10.633706 10.552642 11.870893 12.297916 7.132425 9.441013 11.800965 5.593576 7.968828 2.445126 3.822964 6.983119 13.421602 1.786102 0.000000 12.678993 11.378546 7.030508 5.648165 11.736506 10.704538 11.546908 12.282784 9.316681 8.452891 11.269306 6.327190 11.012439 12.022271 4.898902 9.181549 10.581420 4.522890 4.197621 7.149559 3.283511 2.178163 2.876707 6.807627 1.106660 12.090826 12.659628 12.647466 11.156433 13.338410 12.311337 9.056271 9.932164 11.583910 11.274121 11.041283 12.160291 12.825486 6.608024 8.778335 11.226912 4.938757 8.215899 3.565850 2.812223 7.703605 13.062991 1.779336 1.785994 0.000000 0.3495548 0.1082659 0.0924782 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= 287 287 287 288 288 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 20100 NPrTT= 102075 LenC2= 16624 LenP2D= 50779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.30D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 285 285 285 285 285 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1052.81414535516 -1052.95384888054 -0.139703525374 -1053.18461209417 -0.230763213632 -1052.46369821500 0.720913879175 -1053.17580308218 -0.712104867185 -1053.26648734880 -0.090684266621 -1053.26678943106 -0.000302082260 -1053.26692289935 -0.000133468286 -1053.26693559979 -0.000012700440 -1053.26667132669 0.000264273099 -1053.26667157647 -0.000000249785 -1053.26667168339 -0.000000106916 -1053.26667194658 -0.000000263186 -1053.26667196909 -0.000000022518 -1053.26667197117 -0.000000002078 -1053.26667197136 -0.000000000191 -1053.26667197138 -0.000000000015 -1053.26667197 17 1.049782973442e+03 -6.657174119245e+03 2.450954652216e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033211975. IVT= 292850 IEndB= 292850 NGot= 4160749568 MDV= 3141172894 LenX= 3141172894 LenY= 3141082453 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 6.75506397e-01 -1.66039308e+00 6.38347656e-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 49 50 8 7 7 7 6 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 1 0.034032016 0.011293792 0.009946545 -0.008513554 0.020503371 -0.008125962 -0.025969297 -0.013969158 0.000045996 0.009276339 0.034432328 -0.019155901 0.004438022 -0.014916234 0.011946645 0.004436055 0.008885786 -0.001081615 -0.009916816 0.004351486 -0.004485582 -0.013648577 0.005911211 0.010823316 -0.000073542 0.000518529 0.005229556 -0.011089213 0.016642238 -0.005045817 -0.020300917 -0.006477567 -0.005873751 0.051570882 -0.018568471 -0.004062900 0.001102983 0.008346318 -0.012355204 0.005789069 0.002168610 0.013144187 0.001257533 -0.022746089 0.007377116 -0.001698740 -0.013103055 -0.004988553 -0.009937276 -0.006574399 -0.001406875 0.000262909 -0.004223931 -0.000418893 -0.010859628 -0.012699762 0.009250931 0.013772056 -0.002025999 -0.001918370 -0.026421547 0.003386393 0.009169885 -0.012234799 0.024105626 -0.004179125 0.018947879 -0.021299117 0.001248379 -0.022204955 0.025695587 -0.002064330 -0.006047108 0.002363453 0.005941171 0.000835435 0.007060533 0.007498677 0.011755557 -0.007847247 -0.001258308 0.013731280 -0.004637906 -0.003162314 -0.003033272 -0.008577416 0.003380159 0.014646583 -0.001942630 -0.003497514 -0.002252583 0.001425711 -0.008578602 0.001131308 0.005335857 -0.000344072 -0.004666466 0.001243804 0.004137792 0.002574900 0.005526824 0.001731421 -0.000348636 -0.000213566 -0.007180504 -0.005919597 -0.001110503 -0.000731819 0.001272513 -0.005055834 0.004690468 0.002849457 0.005648253 0.003077089 -0.004113134 -0.005865739 0.002587801 -0.004434694 -0.003684140 -0.003333521 0.003739860 -0.006869229 -0.002114159 0.006305465 -0.003291634 0.001191099 0.005530922 -0.003225572 -0.000155947 0.000353416 0.004554474 -0.001815193 -0.003709615 -0.003702415 0.003911269 0.003435599 0.005682478 -0.004670523 0.008256208 -0.012039241 -0.003874160 -0.002604000 -0.004600853 0.003488843 -0.003502275 0.005327024 -0.000577657 -0.007804005 -0.001141978 -0.003361173 0.051570882 0.010616140 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1053.30151197656 -1053.30159844395 -0.000086467393 -1053.30152792554 0.000070518405 -1053.30152424139 0.000003684156 -1053.30152894959 -0.000004708205 -1053.30152895403 -0.000000004439 -1053.30152905019 -0.000000096156 -1053.30152905806 -0.000000007877 -1053.30152905861 -0.000000000549 -1053.30152905873 -0.000000000117 -1053.30152905865 0.000000000077 -1053.30152906 11 1.047920834686e+03 -6.590146255085e+03 2.418570794137e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1033211975. IVT= 292850 IEndB= 292850 NGot= 4160749568 MDV= 3141172894 LenX= 3141172894 LenY= 3141082453 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 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 V V V V V V -18.796744 -14.034065 -13.984567 -13.975587 -9.966856 -9.960369 -9.950582 -9.931000 -9.923142 -9.919174 -9.917021 -9.916182 -9.915561 -9.915098 -9.914678 -9.914345 -9.913672 -9.911435 -9.905101 -9.901225 -9.896907 -9.894138 -9.890435 -9.879810 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 49 H 1S 2S 50 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|49 H 1S|2S|50 H 1S|2S 1.13230 0.85945 0.94706 0.90045 1.05146 1.09559 1.30717 0.32513 0.29761 0.52145 1.15941 0.83089 0.82829 0.76912 1.18845 0.88871 0.92770 0.39886 0.06207 0.07932 1.15904 0.83122 0.80994 0.76741 0.96028 0.99699 1.17939 0.15550 0.20012 0.46085 1.15978 0.83027 0.88778 0.76495 0.99008 1.03249 0.89395 0.03342 0.23964 0.21398 1.17428 0.81412 0.72660 0.68930 0.89922 0.80198 0.95039 0.15955 0.04335 0.21809 1.17437 0.81388 0.75334 0.40977 0.91827 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0.18082 1.17435 0.81401 0.74782 0.54810 0.91952 0.87662 0.82497 0.11428 0.17308 0.17287 1.17427 0.81406 0.74503 0.53013 0.93747 0.88504 0.82794 0.15987 0.04951 0.19235 1.17439 0.81393 0.75266 0.56853 0.90554 0.89454 0.81371 0.21408 0.19321 0.19707 1.17443 0.81403 0.75865 0.39002 0.89319 0.87046 0.80656 -0.10997 -0.13454 0.06388 1.17438 0.81402 0.74890 0.57156 0.91106 0.87722 0.82385 0.10139 0.14720 0.22845 1.17443 0.81409 0.76759 0.50863 0.87126 0.89901 0.80951 0.15043 0.19438 0.20846 1.17419 0.81431 0.72338 0.73286 0.87401 0.93271 0.92480 0.15339 0.24991 0.22992 0.51245 0.25907 0.50918 0.25782 0.51215 0.29980 0.51666 0.26199 0.51298 0.30269 0.51800 0.27909 0.50799 0.16924 0.50989 0.25378 0.51265 0.27673 0.50926 0.27987 0.50886 0.26128 0.51274 0.27784 0.50946 0.28276 0.49857 0.20004 0.51489 0.24987 0.51342 0.26879 0.51899 0.28366 0.51391 0.23237 0.51259 0.22306 0.51615 0.25556 0.51734 0.25027 0.48473 0.15946 0.50764 0.26377 0.51099 0.25771 0.50768 0.26419 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 O N N N C 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 H -0.437651 -0.132819 -0.520738 -0.046349 -0.476873 0.336340 -0.323043 -0.306757 -0.532370 0.493379 0.073242 0.337030 -0.692379 -0.675672 0.237284 -0.460150 -0.363898 -0.027692 -0.365638 -0.315678 -0.527674 0.473297 -0.398031 -0.397777 -0.809480 0.228476 0.232994 0.188052 0.221351 0.184335 0.202915 0.322774 0.236328 0.210616 0.210869 0.229857 0.209419 0.207776 0.301383 0.235239 0.217787 0.197351 0.253714 0.264354 0.228287 0.232396 0.355806 0.228589 0.231300 0.228130 0.00000 8.82267976e-01 -1.64628346e+00 4.00491004e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.2425 -4.1844 1.0179 4.8554 -134.1598 -132.8863 -152.5806 4.6402 -10.5711 1.3598 5.7158 6.9893 -12.7051 4.6402 -10.5711 1.3598 -102.6918 -112.0056 -2.1338 60.5135 -58.2467 35.6333 -5.3072 -3.7516 -4.6268 11.4945 -10943.5516 -2863.8348 -1119.4011 -141.2238 -251.5565 -171.4962 108.0663 -36.6144 35.5020 -2187.4587 -2166.8248 -726.2978 67.9199 -79.3740 57.9114 0 -1053.3015291 4.729E-9 1.706E-5 4.2495254,5.1963752,-9.4459006,3.4499122,-7.8593727,1.0109665 C01 [X(C21H25N3O1)] 0.882268 -1.6462835 0.400491 @ -0.000035862 0.000001043 -0.000027130 -0.000046132 -0.000006062 0.000023743 0.000007109 0.000017899 0.000051007 0.000009024 0.000001420 -0.000006739 0.000015711 -0.000029177 0.000006937 0.000012522 -0.000034847 -0.000001864 0.000036032 0.000010247 -0.000065569 0.000027217 0.000015798 0.000016279 -0.000015469 0.000002212 -0.000003122 -0.000001548 0.000001472 -0.000021165 0.000047164 0.000031365 0.000019201 0.000001830 -0.000007891 -0.000040850 -0.000006592 0.000007373 0.000014806 0.000000239 0.000006559 -0.000022042 -0.000020478 -0.000005675 0.000012718 0.000012523 -0.000007905 -0.000008623 -0.000022173 -0.000005348 -0.000011010 -0.000026971 0.000006222 0.000014745 0.000053819 0.000000173 -0.000014315 0.000009601 -0.000018290 0.000019104 0.000038832 0.000019143 -0.000024185 0.000011683 -0.000060236 0.000032989 -0.000043060 0.000036547 -0.000007088 -0.000011189 0.000006196 -0.000005657 -0.000004009 -0.000013706 -0.000011315 0.000003119 0.000006475 -0.000005367 -0.000006112 0.000003370 -0.000003982 -0.000008979 -0.000001804 0.000016548 -0.000002816 0.000004492 0.000008788 -0.000003193 0.000005427 -0.000002183 -0.000004408 0.000001547 0.000001831 -0.000001461 -0.000003097 0.000005281 -0.000000377 -0.000002089 0.000001198 0.000003265 -0.000001213 -0.000005601 -0.000007094 -0.000000109 -0.000001579 -0.000000698 0.000002485 0.000005335 -0.000005693 -0.000001357 0.000000898 0.000003082 -0.000000607 0.000006922 -0.000011795 -0.000006744 -0.000003607 0.000001411 -0.000002354 0.000002168 0.000001793 -0.000000901 -0.000003086 -0.000001817 -0.000003020 0.000002007 -0.000002833 0.000010362 -0.000002865 -0.000009129 -0.000006355 0.000002733 0.000004999 -0.000003604 0.000001179 -0.000000279 0.000003893 0.000004240 -0.000001007 0.000004487 0.000015761 0.000000594 0.000004949 0.000005857 -0.000001165 0.000004755 0.000004643 0.000000771 0.000006484 0.000002024 310.2441999999998 AuxInfo=1/0/N:13,14,25,7,8,23,16,19,17,20,24,21,9,5,22,6,10,15,12,18,11,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:50ONNN2CC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s6;s3s9;s1s6;s3;s7;s8;s12;s10;s11s16;s4s15;s15;s12;s18;s21;s19s22;s4s20;s22;s5;s5;s7;s7;s8;s8;s9;s13;s13;s13;s14;s14;s14;s3;s16;s17;s19;s20;s21;s23;s24;s1;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000052485 EM64L-G09RevD.01 18-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H25N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 310.2441999999998 0 1 AuxInfo=1/0/N:13,14,25,7,8,23,16,19,17,20,24,21,9,5,22,6,10,15,12,18,11,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:50ONNN2CC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s6;s3s9;s1s6;s3;s7;s8;s12;s10;s11s16;s4s15;s15;s12;s18;s21;s19s22;s4s20;s22;s5;s5;s7;s7;s8;s8;s9;s13;s13;s13;s14;s14;s14;s3;s16;s17;s19;s20;s21;s23;s24;s1;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2669.inp" -scrdir="/scratch/" chk=000052485-Freq.chk nprocshared=8 mem=31GB #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 000052485 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 16 14 14 14 12 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 1 15.9949146 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 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 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000077 0.000027 0.089247 0.024454 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.408913e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2070.3530660927 300 700 300 90 90 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 50 50 50 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 0 0 310.2441999999998 AuxInfo=1/0/N:13,14,25,7,8,23,16,19,17,20,24,21,9,5,22,6,10,15,12,18,11,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:50ONNN2CC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s6;s3s9;s1s6;s3;s7;s8;s12;s10;s11s16;s4s15;s15;s12;s18;s21;s19s22;s4s20;s22;s5;s5;s7;s7;s8;s8;s9;s13;s13;s13;s14;s14;s14;s3;s16;s17;s19;s20;s21;s23;s24;s1;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.256612 0.000000 5.666633 5.183273 0.000000 9.113639 6.716044 4.295373 0.000000 2.821151 1.483512 5.053844 7.485661 0.000000 2.413586 2.513903 3.782953 6.841985 1.526100 0.000000 4.748776 1.490308 5.486382 6.471772 2.455189 3.166648 0.000000 5.205685 1.487931 6.438516 7.630464 2.471112 3.787423 2.488724 0.000000 3.702465 2.885937 2.494339 5.531685 2.560273 1.409317 3.426371 4.210128 0.000000 4.242614 4.295180 1.425329 5.326398 3.871622 2.467644 4.672707 5.625069 1.419390 0.000000 1.413756 3.812652 4.253745 7.812669 2.552434 1.420513 4.313295 5.003456 2.432781 2.829821 0.000000 6.659202 5.316775 1.397872 2.899072 5.565293 4.533138 5.428269 6.497553 3.144706 2.545421 5.272715 0.000000 6.207660 2.534980 5.743449 5.627429 3.817615 4.357535 1.540462 3.146755 4.174751 5.285003 5.600280 5.300481 0.000000 5.709695 2.524496 6.522693 7.865411 3.149022 4.243790 3.829063 1.540948 4.504281 5.829498 5.432863 6.639478 4.323627 0.000000 8.016098 6.571496 2.456998 2.501085 6.898322 5.899860 6.729430 7.626736 4.495724 3.818737 6.616770 1.454239 6.417364 7.600648 0.000000 3.755043 5.154747 2.442357 6.539931 4.368829 2.843200 5.504975 6.495463 2.445145 1.418308 2.444082 3.726602 6.341680 6.736134 4.875721 0.000000 2.477715 4.963148 3.738582 7.687061 3.855943 2.462368 5.361041 6.236383 2.816226 2.451919 1.412390 4.952863 6.479254 6.565656 6.191167 1.409856 0.000000 9.110215 7.145900 3.761056 1.392667 7.718280 6.890306 7.128761 8.101238 5.497464 5.026285 7.739442 2.487051 6.506242 8.142198 1.447853 6.157103 7.428988 0.000000 8.513762 7.521142 2.931331 3.772423 7.669951 6.566025 7.857928 8.540210 5.207564 4.324109 7.112050 2.547169 7.683334 8.325539 1.431966 5.141568 6.504535 2.470352 0.000000 6.667842 4.699712 2.472779 2.461407 5.225856 4.449783 4.503612 5.877703 3.183079 3.080570 5.380116 1.410174 4.133964 6.275757 2.450083 4.329261 5.336359 2.786823 3.793018 0.000000 10.438611 8.488322 4.938438 2.413598 9.070886 8.236052 8.518034 9.365521 6.831379 6.284563 9.053071 3.797572 7.830215 9.288681 2.483938 7.341975 8.664621 1.431944 2.822315 4.218692 0.000000 10.813477 9.233834 5.189513 3.713918 9.661280 8.716389 9.420122 10.116658 7.312656 6.597898 9.410497 4.334092 8.882753 9.890522 2.881174 7.513262 8.881208 2.476537 2.467691 5.107549 1.399508 0.000000 9.900128 8.773604 4.325910 4.229007 9.000749 7.941544 9.100485 9.714399 6.575883 5.720503 8.501787 3.816218 8.793697 9.420832 2.463609 6.501003 7.870915 2.838416 1.396671 4.911224 2.433292 1.435357 0.000000 7.987575 5.543075 3.752150 1.349976 6.321562 5.737382 5.182355 6.544668 4.517326 4.497256 6.743946 2.447591 4.393760 6.957412 2.786242 5.736550 6.748561 2.328921 4.213825 1.422128 3.629763 4.804129 5.018018 0.000000 12.297268 10.687842 6.673518 4.960692 11.142221 10.212717 10.885061 11.509536 8.811896 8.085150 10.894988 5.851957 10.281556 11.213043 4.398885 8.953698 10.330770 3.875560 3.848591 6.590389 2.549137 1.517972 2.557969 6.163836 0.000000 3.020680 2.114643 5.528992 8.125755 1.106665 2.146353 3.382198 2.520826 3.128726 4.375389 2.950328 6.126945 4.638317 2.701136 7.368189 4.810997 4.233632 8.249701 7.999910 5.949783 9.539731 10.029929 9.298199 7.049286 11.474841 0.000000 2.478398 2.167546 5.855189 8.282273 1.116054 2.161777 2.637960 2.959038 3.395365 4.585080 2.700664 6.398924 4.159749 3.886992 7.786453 4.849273 4.085788 8.589098 8.591476 5.972890 9.973436 10.601143 9.945185 7.050810 12.097860 1.768197 0.000000 4.893086 2.163730 6.512703 7.500457 2.861281 3.817812 1.120238 2.721893 4.358855 5.598694 4.766826 6.510898 2.190337 4.230526 7.830062 6.271730 5.924002 8.211987 8.959119 5.565363 9.602592 10.526698 10.211290 6.195846 11.990411 3.713111 2.619485 0.000000 4.255807 2.099461 4.871219 6.212059 2.518213 2.712740 1.106157 3.405154 2.934147 3.993863 3.686820 4.920192 2.164836 4.612952 6.302554 4.701989 4.581471 6.799459 7.415427 4.044986 8.223408 9.087445 8.704402 4.885066 10.581431 3.598508 2.623640 1.782674 0.000000 5.082825 2.163997 7.264224 8.657943 2.679823 4.177747 2.923829 1.120138 4.894986 6.307081 5.187406 7.432057 3.811991 2.190962 8.624772 7.003365 6.529224 9.143456 9.522135 6.808794 10.433430 11.178122 10.733166 7.521695 12.587111 2.622056 2.766700 2.729880 3.802082 0.000000 6.154278 2.105321 6.866722 7.409380 3.391409 4.599924 2.559690 1.104376 4.823192 6.207182 5.880329 6.704887 2.678518 2.160087 7.758452 7.197048 7.059241 8.037243 8.780909 5.909720 9.269554 10.133367 9.885494 6.346520 11.488782 3.597313 3.813655 2.747455 3.624943 1.781498 0.000000 4.549470 2.469109 2.775282 4.930346 2.715731 2.137770 3.061567 3.668945 1.093956 2.201588 3.406742 2.963299 3.496685 3.908657 4.222466 3.450826 3.908913 5.027762 5.084943 2.758186 6.361459 6.959011 6.379101 3.916750 8.441607 3.248709 3.681925 4.115366 2.850081 4.537174 4.117158 0.000000 6.394597 2.766024 4.952136 4.593127 4.015515 4.265555 2.184772 3.513575 3.734907 4.716330 5.569435 4.359311 1.104432 4.376141 5.387710 5.918505 6.280491 5.437377 6.666021 3.191099 6.748698 7.795293 7.735033 3.397627 9.186781 4.783978 4.591686 3.110007 2.531476 4.388702 3.132435 2.903433 0.000000 6.887435 2.879105 6.600374 6.204938 4.302032 5.093179 2.211583 2.935517 4.977831 6.170411 6.385237 6.111045 1.104627 4.057769 7.124507 7.265264 7.360240 7.120118 8.369259 4.975875 8.368642 9.438363 9.414784 5.082515 10.782442 4.946270 4.642776 2.558522 3.104308 3.572386 2.125419 4.197569 1.784964 0.000000 6.711413 3.478771 6.206792 5.741758 4.602559 5.020348 2.183952 4.144181 4.837958 5.797038 6.129649 5.684295 1.105957 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7.831567 7.622862 9.000672 9.256391 7.248723 10.089804 10.702788 10.289329 7.819970 11.971285 3.606793 4.722021 4.874979 5.524497 2.515356 2.490791 4.987437 5.138656 4.517267 6.046947 1.796258 1.783126 0.000000 6.145012 6.105000 1.020415 4.807479 5.852257 4.504070 6.472260 7.331970 3.326368 2.075310 4.749575 2.060089 6.763389 7.307208 2.594441 2.602075 3.983021 4.014494 2.556628 3.336294 4.981316 4.965041 3.900328 4.489143 6.374117 6.234138 6.639299 7.480878 5.833024 8.138977 7.808654 3.703697 5.963083 7.611886 7.219186 6.723701 7.095416 8.362981 0.000000 4.646091 6.220525 2.663290 6.746830 5.465152 3.939442 6.509768 7.567749 3.442290 2.184148 3.435900 3.956418 7.256063 7.767649 4.886805 1.096395 2.173371 6.210387 4.940862 4.756980 7.273828 7.303150 6.218771 6.098141 8.678038 5.886858 5.921672 7.287585 5.659584 8.096762 8.242499 4.368029 6.767073 8.209605 7.619272 7.511335 7.351038 8.861652 2.433901 0.000000 2.737150 5.941029 4.614142 8.631397 4.734202 3.457326 6.299894 7.172751 3.914082 3.444431 2.183053 5.876471 7.474974 7.502893 7.048483 2.173903 1.097864 8.319575 7.246113 6.319289 9.509765 9.646365 8.574032 7.723437 11.060144 5.038840 4.797742 6.759824 5.489840 7.363212 8.031178 5.006633 7.328019 8.363884 7.863248 7.604949 6.901190 8.531152 4.692490 2.497472 0.000000 7.946049 7.428006 2.644782 4.689835 7.374171 6.179523 7.895010 8.468892 4.912125 3.903117 6.568978 2.815748 7.930541 8.188886 2.204097 4.523727 5.860837 3.475600 1.097616 4.204545 3.918526 3.447642 2.145481 4.912705 4.703091 7.619741 8.284254 8.972020 7.411935 9.391466 8.843770 4.971634 6.975919 8.644603 8.435664 7.410224 8.035963 9.147917 1.983508 4.248847 6.527227 0.000000 5.855252 3.908806 2.754339 3.419929 4.403304 3.700851 3.551228 5.193577 2.631320 2.827614 4.654312 2.184422 3.361988 5.801703 3.457517 4.002905 4.783518 3.875850 4.716038 1.091687 5.307123 6.187566 5.916301 2.175153 7.676599 5.244420 5.042623 4.575869 2.989783 6.033874 5.267212 2.296647 2.594538 4.323615 3.591990 5.313761 6.094104 6.800073 3.727234 4.603355 5.780504 4.964458 0.000000 11.259388 9.037606 5.879789 2.576396 9.747478 9.009435 8.962190 9.848670 7.622205 7.177545 9.893821 4.643055 8.111099 9.822755 3.455748 8.277774 9.573434 2.157510 3.916763 4.803723 1.095131 2.180388 3.443133 3.919931 2.791145 10.253021 10.628975 10.015681 8.725955 10.925883 9.636919 7.069249 7.047490 8.577578 8.268493 8.845030 10.230670 10.565547 6.003503 8.246538 10.441284 5.013092 5.859219 0.000000 10.400335 9.550860 4.982975 5.325349 9.672577 8.567470 9.972840 10.470898 7.251310 6.321347 9.023221 4.705080 9.752392 10.076870 3.454125 6.952873 8.304312 3.935188 2.161431 5.896869 3.423984 2.189525 1.096961 6.093981 2.750634 9.888773 10.625552 11.080572 9.565637 11.470636 10.708621 7.135864 8.705176 10.368654 10.204401 9.165639 10.021699 10.933511 4.385242 6.568535 8.922301 2.458468 6.860427 4.351697 0.000000 8.246530 5.491123 4.641863 2.078447 6.427357 6.043152 4.891721 6.413125 4.980877 5.173902 7.107267 3.435065 3.872569 7.003403 3.883744 6.390947 7.262415 3.313348 5.310668 2.176328 4.489819 5.755265 6.078588 1.097522 7.038283 7.227630 7.055529 5.805418 4.685165 7.342453 6.062844 4.321451 2.992380 4.507721 3.776876 6.338729 7.593211 7.799551 5.453277 6.838351 8.243179 6.000151 2.486427 4.574345 7.162736 0.000000 0.989075 5.233270 6.107622 9.750395 3.807289 3.252649 5.652235 6.192082 4.418887 4.707894 1.990220 7.198340 7.099217 6.667646 8.525494 3.934733 2.535100 9.678428 8.931160 7.302650 10.980922 11.286123 10.308662 8.653801 12.754379 3.969254 3.422229 5.763788 5.072106 6.035863 7.139117 5.354799 7.272398 7.820017 7.536599 7.106731 6.010032 7.554231 6.464011 4.653860 2.371419 8.294322 6.519902 11.835778 10.748120 8.952669 0.000000 12.591078 10.948759 7.073671 5.636980 11.390444 10.507112 11.279209 11.675208 9.126471 8.451138 11.208490 6.342579 10.708194 11.234726 4.905431 9.330624 10.678399 4.520810 4.196539 7.152581 3.280491 2.178312 2.871325 6.798524 1.106647 11.622247 12.393336 12.394140 11.043026 12.760047 11.680560 8.727403 9.605296 11.142756 11.107369 10.198613 11.395705 11.939509 6.741623 9.085866 11.413486 4.920377 8.228726 3.558115 2.790816 7.690639 13.062708 0.000000 12.922713 11.038944 7.318609 4.930847 11.614207 10.763104 11.138896 11.818519 9.354418 8.718111 11.524453 6.343235 10.395978 11.580286 4.924195 9.662856 11.030470 4.093327 4.644687 6.879545 2.662897 2.178528 3.480799 6.231464 1.102899 11.994449 12.556294 12.225890 10.879145 12.910697 11.696567 8.900079 9.307639 10.845927 10.633706 10.552642 11.870892 12.297916 7.132425 9.441013 11.800965 5.593576 7.968828 2.445126 3.822964 6.983118 13.421602 1.786102 0.000000 12.678994 11.378547 7.030508 5.648165 11.736506 10.704538 11.546908 12.282784 9.316681 8.452891 11.269307 6.327191 11.012440 12.022271 4.898902 9.181549 10.581420 4.522890 4.197621 7.149559 3.283512 2.178162 2.876708 6.807627 1.106661 12.090826 12.659629 12.647466 11.156434 13.338410 12.311338 9.056272 9.932164 11.583911 11.274121 11.041283 12.160291 12.825486 6.608024 8.778335 11.226912 4.938757 8.215900 3.565850 2.812223 7.703605 13.062991 1.779337 1.785994 0.000000 C21H25N3O 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 0 310.2441999999998 AuxInfo=1/0/N:13,14,25,7,8,23,16,19,17,20,24,21,9,5,22,6,10,15,12,18,11,4,3,2,1/E:(1,2)(4,5)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.2/rA:50ONNN2CC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s2;s5;s2;s2;s6;s3s9;s1s6;s3;s7;s8;s12;s10;s11s16;s4s15;s15;s12;s18;s21;s19s22;s4s20;s22;s5;s5;s7;s7;s8;s8;s9;s13;s13;s13;s14;s14;s14;s3;s16;s17;s19;s20;s21;s23;s24;s1;s25;s25;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3495548 0.1082659 0.0924782 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= 20100 NPrTT= 102075 LenC2= 16624 LenP2D= 50779. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 300 RedAO= T EigKep= 4.30D-04 NBF= 300 NBsUse= 300 1.00D-06 EigRej= -1.00D+00 NBFU= 300 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= 285 285 285 285 285 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1052.88413980155 -1053.00227431566 -0.118134514105 -1053.21570001259 -0.213425696932 -1052.42665102077 0.789048991818 -1053.20194933042 -0.775298309650 -1053.30104163426 -0.099092303841 -1053.30142098992 -0.000379355656 -1053.30158739411 -0.000166404194 -1053.30160941580 -0.000022021684 -1053.30153384678 0.000075569017 -1053.30153365874 0.000000188036 -1053.30153415650 -0.000000497759 -1053.30153424732 -0.000000090823 -1053.30153426581 -0.000000018483 -1053.30153426814 -0.000000002333 -1053.30153426836 -0.000000000216 -1053.30153426830 0.000000000052 -1053.30153427 17 1.047920845195e+03 -6.590146336799e+03 2.418570891242e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1033212475. IVT= 293350 IEndB= 293350 NGot= 4160749568 MDV= 3141172394 LenX= 3141172394 LenY= 3141081953 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 4160748764 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1032933843. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 45150 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.89D-14 1.00D-09 XBig12= 9.25D+02 1.75D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 1.89D-14 1.00D-09 XBig12= 1.92D+02 2.38D+00. 150 vectors produced by pass 2 Test12= 1.89D-14 1.00D-09 XBig12= 8.17D-01 8.64D-02. 150 vectors produced by pass 3 Test12= 1.89D-14 1.00D-09 XBig12= 3.20D-04 1.22D-03. 93 vectors produced by pass 4 Test12= 1.89D-14 1.00D-09 XBig12= 3.83D-08 1.76D-05. 11 vectors produced by pass 5 Test12= 1.89D-14 1.00D-09 XBig12= 2.68D-12 1.19D-07. 3 vectors produced by pass 6 Test12= 1.89D-14 1.00D-09 XBig12= 1.41D-15 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 707 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 279.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 401.692 -25.419 266.915 22.485 19.425 171.332 693.608 -57.879 541.228 51.051 72.293 299.077 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4555.600S 2017-05-18T13:37:42.000+02:00 -18.79674 -14.03407 -13.98457 -13.97558 -9.96686 -9.96037 -9.95058 -9.93100 -9.92314 -9.91917 -9.91702 -9.91618 -9.91556 -9.91509 -9.91468 -9.91434 -9.91367 -9.91144 -9.90510 -9.90122 -9.89690 -9.89414 -9.89043 -9.87981 -9.87896 -0.97250 -0.87947 -0.84546 -0.83390 -0.77947 -0.76804 -0.72457 -0.70115 -0.69062 -0.68275 -0.67395 -0.66525 -0.65317 -0.62461 -0.60591 -0.58419 -0.57066 -0.55715 -0.55511 -0.54067 -0.53230 -0.50546 -0.49491 -0.48660 -0.47710 -0.45520 -0.43815 -0.43245 -0.42297 -0.41388 -0.40239 -0.39843 -0.39796 -0.39081 -0.38873 -0.38387 -0.37985 -0.37433 -0.36901 -0.36576 -0.35817 -0.35338 -0.34563 -0.34316 -0.33687 -0.33531 -0.33014 -0.32231 -0.31719 -0.31348 -0.30695 -0.30450 -0.30013 -0.29781 -0.29460 -0.28937 -0.28407 -0.28208 -0.23509 -0.22441 -0.21732 -0.20167 -0.18917 -0.16799 -0.16019 -0.06958 -0.04322 -0.04007 -0.02520 -0.00002 0.02608 0.04351 0.05579 0.07388 0.08101 0.08782 0.09480 0.10251 0.10372 0.10538 0.11166 0.11831 0.12798 0.13102 0.13431 0.13572 0.13856 0.14341 0.14769 0.15225 0.15773 0.16222 0.16460 0.16630 0.17142 0.17400 0.17647 0.18139 0.18343 0.18470 0.19001 0.19054 0.20101 0.20502 0.20696 0.21094 0.21523 0.22151 0.22659 0.23763 0.24084 0.24350 0.24769 0.24841 0.25177 0.25633 0.26073 0.26743 0.27395 0.27987 0.28042 0.28587 0.29223 0.29449 0.29831 0.30721 0.31097 0.31507 0.32460 0.33176 0.33527 0.34185 0.34767 0.35180 0.35570 0.35658 0.36149 0.36406 0.36660 0.36830 0.37299 0.37729 0.38021 0.38444 0.38864 0.39118 0.39692 0.40136 0.40399 0.41535 0.41634 0.42011 0.42523 0.42843 0.43155 0.43645 0.44088 0.45090 0.45742 0.46007 0.47068 0.47811 0.48340 0.48803 0.49695 0.50574 0.51057 0.51482 0.52389 0.53366 0.55552 0.55587 0.56216 0.57660 0.58414 0.59685 0.61935 0.63246 0.63520 0.64103 0.64495 0.64775 0.66756 0.68072 0.68711 0.70096 0.70489 0.71970 0.72586 0.73768 0.75363 0.76141 0.77562 0.79000 0.82006 0.83479 0.85552 0.87650 0.88632 0.89055 0.89373 0.90654 0.92136 0.92938 0.93839 0.94677 0.95120 0.96191 0.97034 0.97620 0.98542 0.99223 1.00634 1.02220 1.03070 1.03830 1.03870 1.04886 1.06646 1.06739 1.07770 1.07954 1.09830 1.10823 1.11247 1.12111 1.13860 1.14524 1.15733 1.17002 1.18214 1.19480 1.20999 1.21950 1.23141 1.24646 1.27580 1.29198 1.32368 1.34558 1.35660 1.38478 1.41149 1.44285 1.45120 1.48773 1.50588 1.52274 1.55386 1.72987 22.29283 22.32735 22.49663 22.51788 22.54217 22.56089 22.56475 22.58489 22.58844 22.61210 22.63578 22.64858 22.65500 22.65650 22.68353 22.70333 22.71146 22.72761 22.74865 22.79504 22.79737 31.53930 31.55361 31.57353 41.51664 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 O N N N C 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 H -0.437661 -0.132838 -0.520776 -0.046387 -0.476821 0.336315 -0.322919 -0.306842 -0.532403 0.493434 0.073308 0.337116 -0.692421 -0.675705 0.237155 -0.460178 -0.363971 -0.027623 -0.365604 -0.315696 -0.527711 0.473381 -0.398091 -0.397734 -0.809467 0.228471 0.232986 0.188029 0.221325 0.184355 0.202930 0.322781 0.236338 0.210616 0.210869 0.229872 0.209436 0.207788 0.301383 0.235242 0.217805 0.197346 0.253713 0.264371 0.228297 0.232387 0.355803 0.228578 0.231294 0.228123 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 O N N N C C C C C C C C C C C C C C C C C C C C C -0.081858 -0.132838 -0.219393 -0.046387 -0.015364 0.336315 0.086435 0.080442 -0.209623 0.493434 0.073308 0.337116 -0.034598 -0.028609 0.237155 -0.224936 -0.146165 -0.027623 -0.168258 -0.061982 -0.263339 0.473381 -0.169794 -0.165347 -0.121472 0.00000 -8.92034597e-01 1.65662435e+00 3.30081255e-01 4.01692335e+02 -2.54186353e+01 2.66915024e+02 2.24852777e+01 1.94246706e+01 1.71332143e+02 -7.3182 -3.7547 -0.0007 -0.0005 0.0006 3.1509 14.8363 20.7229 36.4630 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.5181 20.7151 36.4124 42.0606 47.7511 57.1190 72.2992 86.6249 97.5314 115.4558 128.6023 148.8591 170.9229 188.9238 198.8139 217.1675 233.5990 246.0222 269.8436 279.6717 290.2957 304.9417 307.3496 345.2602 350.0545 370.2180 421.3549 428.6225 435.2218 438.5627 454.2751 460.2011 486.4576 504.5008 509.7410 528.8287 538.8707 567.3936 596.4119 610.0435 631.9720 650.5498 702.3457 705.1699 737.6308 754.8102 758.9014 778.6872 784.9613 794.8442 801.1668 803.4648 815.2294 836.6620 849.9827 897.6403 905.0410 908.4486 927.6949 940.8999 950.2442 956.8192 962.2808 990.6575 999.7353 1004.2700 1045.3568 1049.4293 1060.4355 1074.8286 1082.2709 1084.9005 1088.6016 1114.7601 1152.6704 1159.2429 1166.1367 1173.4888 1176.9962 1202.8985 1227.2448 1235.4954 1252.6985 1255.4267 1266.8280 1275.4647 1286.7054 1294.0230 1307.5992 1342.5974 1355.6288 1358.0929 1364.2513 1373.5622 1383.1075 1388.7786 1390.4489 1396.5201 1401.4439 1423.3768 1435.7538 1449.4296 1459.7006 1465.9601 1468.6252 1470.4079 1474.0422 1475.1477 1478.1671 1479.2412 1486.7202 1493.3434 1502.0098 1530.5781 1558.3127 1587.5637 1608.2498 1622.8854 1633.2905 2850.3272 2859.4873 2895.6447 2975.0024 2983.0648 2983.8044 3016.1757 3022.4826 3041.8801 3051.1866 3074.9814 3077.2895 3086.2176 3089.4530 3092.8434 3106.0235 3111.0621 3113.0980 3134.8152 3137.8301 3150.6845 3156.0500 3181.7496 3550.6815 3583.0770 3.8268 4.1091 3.6871 4.9082 3.3753 1.1110 3.7732 2.2161 2.1784 2.7823 4.3569 2.9958 3.3848 2.6234 1.8401 2.2532 2.1680 3.3834 3.4624 3.6775 1.8994 2.4535 3.5598 1.5405 1.9387 3.4218 3.8795 2.8872 3.6008 3.1871 4.2518 2.8860 1.8079 4.3746 2.4422 4.2895 4.4274 4.0563 4.7467 4.9446 5.5696 3.3231 4.5452 4.9710 4.7462 2.7667 4.1366 2.0537 2.5634 1.5654 1.1684 1.5867 2.3903 1.3258 5.6427 1.9242 1.3723 1.4541 2.9919 1.4566 1.5413 2.1289 1.5913 2.3066 1.6804 1.5248 2.7725 1.5631 2.7074 1.9881 2.2719 2.3064 2.0695 1.8718 1.5057 1.3129 1.7973 1.6173 1.5242 2.3075 1.7426 1.9619 1.5317 2.8646 1.2831 2.1492 1.2250 1.3474 2.1454 2.0099 2.0068 1.9057 1.3529 1.4603 3.8589 1.2365 1.2339 1.3431 3.6260 3.8387 2.7137 1.9882 1.3047 1.0597 1.0466 1.0557 1.2812 1.0897 1.1004 2.0598 1.0630 1.0739 2.8478 3.7507 4.2283 5.3585 5.4908 6.7037 6.3439 1.0723 1.0718 1.0706 1.0376 1.0358 1.0359 1.0859 1.0879 1.0875 1.0974 1.0987 1.0976 1.1001 1.0984 1.1003 1.0853 1.0875 1.0901 1.0961 1.0965 1.0924 1.0914 1.0930 1.0747 1.0660 0.0005 0.0010 0.0029 0.0051 0.0045 0.0021 0.0116 0.0098 0.0122 0.0219 0.0425 0.0391 0.0583 0.0552 0.0429 0.0626 0.0697 0.1207 0.1485 0.1695 0.0943 0.1344 0.1981 0.1082 0.1400 0.2763 0.4058 0.3125 0.4019 0.3612 0.5170 0.3601 0.2521 0.6560 0.3739 0.7068 0.7575 0.7694 0.9948 1.0842 1.3106 0.8286 1.3210 1.4564 1.5215 0.9287 1.4037 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