Gaussian 16 GINC-BECERRIL PAULAPLA Optimization bitertanol_RS CONF4 gas EM64L-G16RevC.01 1-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 90 90 688 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C20H23N3O2)] C1[X(C20H23N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 314.2328999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9518,.1804,1.4263;1.3441,.3076,.7009;2.2774,-1.6525,-.162;2.1593,-2.3769,-1.2817;2.4354,-3.7161,.4926;3.8423,1.853,-.3848;3.6281,.3903,.0786;2.2465,-.2055,-.2297;3.0151,2.8729,.4023;5.3293,2.1735,-.1934;3.5081,1.9785,-1.8735;.0034,.2476,.4656;2.4458,-2.4698,.8899;-.5844,-.44,-.588;-.7943,.9445,1.3668;2.262,-3.6057,-.8404;-2.7819,.2806,.1573;-1.9647,-.4118,-.7293;-2.1661,.9566,1.2112;-4.2473,.298,-.0065;-5.0906,.1555,1.0947;-4.8236,.4578,-1.2661;-6.4676,.1745,.9421;-6.2005,.4743,-1.4204;-7.0284,.3338,-.3165;4.3374,-.2178,-.4942;1.9545,.0196,-1.2587;3.2756,3.8812,.076;1.9423,2.755,.2571;3.2193,2.8373,1.4746;5.6361,2.0754,.8472;5.5405,3.1963,-.5096;5.96,1.5096,-.7888;3.8507,2.9411,-2.2556;2.4359,1.9271,-2.0709;3.9971,1.2024,-2.4671;3.3375,.6834,1.9693;2.5677,-2.1233,1.9023;-.0044,-1.0242,-1.2895;-.3303,1.486,2.1811;2.2048,-4.4544,-1.5037;-2.4111,-.9747,-1.5392;-2.7687,1.5256,1.9078;-4.664,.002,2.0782;-4.1866,.5949,-2.1312;-7.1047,.0543,1.8085;-6.6279,.6066,-2.4057;-8.1036,.3478,-.4363; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2500184/Gau-3485.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2500184/" chk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/gas/CONF4/opt-b3ly #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization bitertanol_RS CONF4 gas 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 16 16 14 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. 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 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4018 0.9619 1.3941 1.3625 1.3389 1.4489 1.3427 1.3097 1.3082 1.3488 1.5492 1.531 1.5331 1.5309 1.5358 1.0959 1.0931 1.0913 1.0889 1.0922 1.0893 1.0913 1.0922 1.0908 1.0914 1.0926 1.3887 1.3907 1.0769 1.3878 1.0815 1.3807 1.0824 1.0787 1.3904 1.3953 1.4746 1.0827 1.0827 1.3944 1.3944 1.3856 1.083 1.3856 1.083 1.387 1.0821 1.387 1.0821 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 108.4795 120.3622 119.9558 109.6929 130.3298 102.6419 102.8964 113.607 107.106 109.761 108.6981 109.1077 108.4234 113.391 110.0356 105.6589 115.5082 106.1447 105.1925 110.4977 107.7899 112.3119 111.0315 104.7942 110.4493 109.4407 113.0562 112.456 107.1776 106.2028 108.1525 111.9389 110.3313 111.4049 107.8585 107.6619 107.4586 110.1446 112.7378 111.862 106.6607 107.2139 107.9353 124.7035 115.4932 119.8025 109.9365 123.6957 126.3677 119.2182 122.1779 118.5783 120.0822 119.495 120.4182 114.8309 121.7938 123.3744 117.6149 121.2704 121.1145 121.9909 118.3991 119.5812 121.2898 119.0221 119.6669 120.8031 120.825 118.3719 120.8409 119.5676 119.5716 120.8421 119.5375 119.6033 120.2225 119.6942 120.0805 120.2192 119.6954 120.0829 119.5033 120.2487 120.248 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 48 65.404 -65.68 -178.754 -76.2597 162.2514 40.361 7.9864 -171.7034 178.5706 0.0854 130.3495 -110.0994 9.1554 -51.5215 68.0296 -172.7156 -0.3012 179.7941 -178.5795 1.5158 0.1563 179.8255 0.3663 -179.7322 -0.3327 -179.9961 -59.3513 68.964 -174.9057 60.6853 -170.9994 -54.8691 178.1962 -53.4885 62.6418 175.5501 -65.0693 57.7706 56.4194 175.8 -61.36 -61.6374 57.7431 -179.4169 -60.1183 179.7612 60.4929 63.0089 -57.1115 -176.3798 -178.5019 61.3776 -57.8907 -168.2104 72.7867 -49.0778 66.7049 -52.2979 -174.1625 -51.5244 -170.5272 67.6083 52.7234 -68.433 175.76 -77.2343 161.6093 45.8023 166.0973 44.9409 -70.8661 -179.2313 2.635 0.446 -177.6877 179.4632 0.2494 -0.2429 -179.4567 -0.2983 -178.3368 177.9029 -0.1356 -0.121 -178.4399 179.0854 0.7666 -0.0566 177.9593 -179.8897 -1.8737 0.2677 178.5759 -179.8989 -1.5907 137.6273 -42.3983 -42.2 137.7744 179.8676 -1.7604 -0.1075 178.2646 -179.9933 -1.5019 -0.0183 178.4731 0.1251 179.5072 -178.2469 1.1352 0.1272 179.562 -178.3633 1.0715 -0.015 179.9499 -179.3948 0.5701 -0.1099 179.9252 -179.5425 0.4926 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 713 A 688 A 1084 713 2137.4906281179 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.03D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.15D-07 NBFU= 685 Berny optimization. local minimum Step number 19 out of a maximum of 268 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00204 0.00324 0.00334 0.00343 0.00374 0.00505 0.00971 0.01107 0.01681 0.01833 0.01843 0.02177 0.02182 0.02206 0.02220 0.02220 0.02227 0.02235 0.02238 0.02250 0.02252 0.02260 0.02265 0.02266 0.02270 0.02272 0.02291 0.02483 0.02599 0.02617 0.03806 0.03982 0.04622 0.04994 0.05153 0.05313 0.05331 0.05488 0.05555 0.05612 0.05617 0.05650 0.05696 0.06449 0.06779 0.07789 0.08692 0.14142 0.14982 0.15328 0.15381 0.15945 0.15986 0.15992 0.15994 0.15995 0.15998 0.15999 0.15999 0.15999 0.16000 0.16001 0.16002 0.16007 0.16016 0.16033 0.16043 0.16069 0.16224 0.16326 0.18363 0.18471 0.20605 0.21486 0.21999 0.22001 0.22067 0.22953 0.23536 0.23907 0.24122 0.24710 0.24967 0.25005 0.25039 0.28459 0.28997 0.29342 0.30015 0.32062 0.32929 0.34109 0.34509 0.34544 0.34571 0.34629 0.34665 0.34688 0.34744 0.34844 0.34911 0.35246 0.35635 0.35648 0.35664 0.35676 0.35697 0.35724 0.35737 0.35758 0.35884 0.35941 0.36271 0.36467 0.37722 0.39525 0.41938 0.43069 0.43161 0.43170 0.44256 0.46803 0.46889 0.47129 0.47264 0.47784 0.47894 0.48315 0.48372 0.49191 0.51220 0.53077 0.55087 0.55182 0.57054 0.61732 0.67323 -1.98830487e-09 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 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-0.99699 -2.94923 1.25593 -0.86889 1.16815 -0.90988 -3.03469 -0.91308 -2.99111 1.16726 0.87314 -1.24539 3.00241 -1.37146 2.79319 0.75781 2.84593 0.72740 -1.30799 -3.13468 0.04254 0.01028 -3.09569 3.13895 0.01266 -0.00571 -3.13200 -0.00708 -3.11293 3.09961 -0.00624 -0.00235 -3.11385 3.12360 0.01210 -0.00074 3.10479 -3.13945 -0.03392 0.00550 3.11687 -3.13897 -0.02761 2.42724 -0.71425 -0.71137 2.43033 3.14090 -0.02783 -0.00080 3.11366 3.14007 -0.02647 -0.00142 3.11523 0.00191 3.13235 -3.11251 0.01793 0.00254 3.13379 -3.11406 0.01719 -0.00079 3.14029 -3.13119 0.00988 -0.00141 3.14070 -3.13262 0.00949 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000488 0.000092 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.698144e-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 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4241 0.9648 1.4137 1.3813 1.3626 1.4601 1.3544 1.3212 1.32 1.3626 1.5582 1.5394 1.5416 1.5406 1.5424 1.0937 1.0893 1.0936 1.0908 1.0938 1.0911 1.0935 1.0946 1.0931 1.0933 1.0948 1.3939 1.3955 1.0772 1.3945 1.0816 1.3875 1.0834 1.0793 1.3991 1.404 1.4831 1.0839 1.0839 1.4028 1.4028 1.3924 1.0843 1.3924 1.0843 1.3943 1.0844 1.3943 1.0844 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 107.5074 120.4748 120.303 109.5019 130.1923 102.4424 102.9922 112.5683 106.8574 109.8245 109.1468 109.5068 108.8427 112.9152 109.4181 105.2186 115.3599 107.0887 106.0772 111.0107 106.8176 111.6703 111.3995 104.9535 111.0767 109.5496 112.1805 111.55 108.0646 107.1199 108.1876 111.0308 110.2118 111.0985 108.5445 107.9774 107.8703 109.8413 112.3966 111.5328 107.0456 107.5912 108.2178 124.5565 115.1987 120.2445 110.0926 122.5524 127.3463 119.0234 121.4787 119.4668 119.8999 118.9506 121.1435 114.9706 121.6839 123.3454 117.6606 121.2187 121.1205 121.9363 118.5501 119.4823 121.2327 119.1522 119.5928 120.8969 120.8815 118.2216 120.9026 119.4629 119.6165 120.9055 119.4381 119.6411 120.2556 119.6842 120.0571 120.253 119.6859 120.0584 119.4615 120.2687 120.2698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 72.6964 -57.2494 -170.8404 -80.915 157.4566 35.8317 13.2556 -166.9291 179.3991 -0.0464 120.1448 -120.9478 -0.653 -60.5395 58.368 178.6627 -0.0615 178.933 -179.4348 -0.4403 0.1413 -179.9473 0.137 -178.7969 -0.1788 179.9114 -60.5628 66.2929 -175.9107 59.2437 -173.9006 -56.1042 177.1463 -55.9981 61.7983 176.6162 -63.3756 58.1859 58.1444 178.1525 -60.286 -60.9137 59.0944 -179.3441 -58.76 -179.0681 61.4239 63.2254 -57.0826 -176.5907 -177.3043 62.3876 -57.1205 -168.9737 71.9641 -49.7789 66.935 -52.1272 -173.8702 -52.3108 -171.373 66.884 50.0267 -71.3556 172.0261 -78.5794 160.0383 43.42 163.0595 41.6772 -74.9411 -179.6044 2.4364 0.5891 -177.3701 179.8491 0.7258 -0.327 -179.4503 -0.4058 -178.3583 177.5951 -0.3574 -0.1347 -178.4104 178.969 0.6932 -0.0422 177.8917 -179.8771 -1.9431 0.3151 178.5834 -179.8498 -1.5815 139.0692 -40.9246 -40.76 139.2462 179.9601 -1.5942 -0.0459 178.3998 179.913 -1.5161 -0.081 178.4899 0.1092 179.4707 -178.3341 1.0274 0.1453 179.5528 -178.4227 0.9847 -0.0451 179.9252 -179.4042 0.5661 -0.0808 179.9489 -179.4861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0525161204 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9518,.1804,1.4263;1.3441,.3076,.7009;2.2774,-1.6525,-.1619;2.1593,-2.3769,-1.2818;2.4354,-3.7161,.4926;3.8423,1.853,-.3848;3.6281,.3903,.0786;2.2465,-.2055,-.2297;3.0151,2.8729,.4023;5.3293,2.1735,-.1934;3.5081,1.9785,-1.8735;.0034,.2476,.4656;2.4458,-2.4698,.8899;-.5844,-.44,-.588;-.7943,.9445,1.3668;2.262,-3.6057,-.8404;-2.7819,.2806,.1573;-1.9647,-.4118,-.7293;-2.1661,.9566,1.2112;-4.2473,.298,-.0065;-5.0906,.1555,1.0947;-4.8236,.4578,-1.2661;-6.4676,.1745,.9421;-6.2005,.4743,-1.4204;-7.0284,.3338,-.3165;4.3374,-.2178,-.4942;1.9545,.0196,-1.2587;3.2756,3.8812,.076;1.9423,2.755,.2571;3.2193,2.8372,1.4746;5.6361,2.0754,.8472;5.5405,3.1963,-.5096;5.96,1.5096,-.7888;3.8507,2.9411,-2.2556;2.4359,1.9271,-2.0709;3.9971,1.2024,-2.4671;3.3375,.6834,1.9693;2.5677,-2.1233,1.9023;-.0044,-1.0242,-1.2895;-.3303,1.486,2.1811;2.2048,-4.4544,-1.5037;-2.4111,-.9747,-1.5392;-2.7687,1.5256,1.9078;-4.664,.002,2.0782;-4.1866,.5949,-2.1312;-7.1047,.0543,1.8085;-6.6279,.6066,-2.4057;-8.1035,.3479,-.4363; 0.000000 2.709707 0.000000 2.947161 2.336166 0.000000 4.133562 3.435396 1.338885 0.000000 4.284232 4.174338 2.170723 2.240144 0.000000 2.467696 3.131782 3.845390 4.639893 5.810724 0.000000 1.401840 2.368698 2.460757 3.415432 4.296166 1.549195 0.000000 2.408138 1.394140 1.448918 2.414398 3.589156 2.609209 1.535820 0.000000 3.029090 3.076066 4.619730 5.579291 6.615129 1.531029 2.577543 3.235225 0.000000 2.914284 4.490324 4.894188 5.651453 6.597942 1.533124 2.479457 3.894139 2.489877 0.000000 3.783978 3.755287 4.198584 4.597665 6.259237 1.530887 2.519386 3.010570 2.494423 2.485474 0.000000 4.064146 1.362507 3.029072 3.819551 4.650427 4.247113 3.648090 2.391723 3.995858 5.701637 4.555272 0.000000 3.095038 2.993930 1.342677 2.192478 1.308205 4.718205 3.199408 2.533823 5.395024 5.572047 5.343418 3.678268 0.000000 5.001968 2.437098 3.137140 3.429366 4.584759 4.989500 4.344994 2.863145 4.991277 6.477504 4.924447 1.388713 3.935326 0.000000 4.807530 2.328425 4.303079 5.173942 5.737269 5.039001 4.639368 3.621813 4.377282 6.437600 5.484439 1.390699 4.731048 2.404643 0.000000 4.725257 4.304937 2.067744 1.309729 1.348770 5.701055 4.321902 3.454661 6.639566 6.574604 5.814045 4.653507 2.078028 4.264699 5.909066 0.000000 6.852919 4.161689 5.425389 5.792050 6.580739 6.829777 6.411355 5.066607 6.354913 8.336466 6.824231 2.802456 5.952331 2.429713 2.419559 6.445138 0.000000 6.324730 3.675741 4.456088 4.601537 5.636730 6.242537 5.707473 4.245767 6.071919 7.757133 6.080626 2.394990 5.129346 1.387784 2.757356 5.298965 1.390360 0.000000 6.170674 3.605954 5.332684 6.002973 6.597318 6.281056 5.930922 4.785145 5.583137 7.722331 6.538787 2.401083 5.754412 2.772984 1.380680 6.680735 1.395311 2.382952 0.000000 8.324134 5.635923 6.811723 7.058663 7.811533 8.246345 7.876331 6.517074 7.716175 9.760257 8.151982 4.277082 7.298059 3.781417 3.771900 7.635780 1.474627 2.497221 2.499581 0.000000 9.048499 6.448512 7.689956 8.038741 8.484854 9.212341 8.780823 7.464411 8.577070 10.691370 9.277428 5.133502 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8801,-.3727,-1.4549;1.3002,-.2448,-.7424;2.3637,1.7036,.0844;2.0693,2.5093,1.1432;2.7565,3.7391,-.6281;3.672,-1.9127,.4865;3.567,-.4604,-.0684;2.2272,.2545,.201;2.7083,-2.8852,-.2173;5.1225,-2.3781,.2495;3.3899,-1.9149,2.0011;-.0571,-.1735,-.4963;2.7725,2.4618,-.9608;-.6387,.5952,.5106;-.856,-.9402,-1.3455;2.3232,3.7138,.6635;-2.8494,-.1872,-.1726;-2.0248,.5752,.6619;-2.2339,-.943,-1.1831;-4.3224,-.1946,.0009;-5.1786,-.1652,-1.1099;-4.8965,-.2312,1.2802;-6.5615,-.173,-.9472;-6.2793,-.2363,1.4437;-7.1184,-.2082,.3305;4.3341,.1331,.4372;1.8915,.0851,1.2233;2.8648,-3.8972,.1664;1.663,-2.6194,-.054;2.8877,-2.9184,-1.2958;5.3761,-2.3445,-.8111;5.2533,-3.4035,.6061;5.8331,-1.7423,.7871;3.6523,-2.8873,2.4259;2.3349,-1.7399,2.2286;3.9827,-1.1557,2.5214;3.1449,-.7618,-1.9436;3.0745,2.0356,-1.9028;-.0425,1.2292,1.1529;-.3813,-1.5368,-2.1151;2.1907,4.6019,1.2623;-2.4712,1.1966,1.4297;-2.8409,-1.563,-1.8327;-4.7567,-.1104,-2.1072;-4.2533,-.2792,2.1518;-7.205,-.1411,-1.8195;-6.702,-.2722,2.4417;-8.1949,-.213,.4574; 0.3969729 0.1017115 0.0901781 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 704 703 703 704 704 MxSgAt= 48 MxSgA2= 48. 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. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.06D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.89D-07 NBFU= 685 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 -3.46944458e-01 -1.45670762e+00 2.51251017e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 7 7 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 0.004637074 -0.002664826 0.010706081 0.006554899 0.006203432 0.008894769 0.000512585 0.009442699 0.005154466 -0.002532580 0.003045345 -0.018775579 0.001356941 -0.014046500 0.006609843 0.000226433 0.001879111 -0.001032089 0.000766657 -0.000460843 -0.010040791 0.003168636 0.002658594 -0.008184715 -0.003028081 0.003330412 0.002728790 0.005068951 0.001116225 0.000764844 -0.001324954 0.000596194 -0.005294152 -0.006795721 0.000455129 -0.000945463 0.001376988 0.005405397 0.016112612 0.002536794 -0.003656820 -0.004588170 0.001453774 0.002701674 0.004458531 -0.000436104 -0.015423198 -0.009040065 -0.002443300 -0.000036746 -0.000335307 -0.001374820 -0.003016975 -0.004673067 -0.002052765 0.003112782 0.004304256 0.002786598 -0.000072905 0.000303030 0.000971922 -0.000741077 0.005643277 0.002241299 0.000715484 -0.005306238 -0.002997797 -0.000518049 0.004318979 -0.001911780 0.000561161 -0.004878704 -0.005685549 0.000074747 -0.000641152 -0.000461196 -0.000422322 0.001128382 0.000050402 -0.000101341 0.001826449 0.000821061 0.001527886 -0.000889084 -0.001487998 -0.002266962 -0.000118624 0.000460827 -0.001231802 0.001525817 -0.000605142 -0.000915428 0.001754123 -0.000033384 0.001594056 -0.000639361 0.000603080 -0.001364567 -0.000945536 0.000677072 0.001630517 -0.000186915 -0.001467656 -0.000272943 0.000325410 0.000832630 -0.001346127 -0.000446926 -0.002032790 0.000649874 0.001089145 0.000211647 0.001814177 -0.000620643 0.001082392 0.000356316 0.000605554 0.001627188 0.000033200 0.000137233 -0.000008901 -0.000414666 -0.000488144 -0.000649162 -0.000399960 -0.000722036 -0.000722739 0.000417930 0.000588674 0.000597335 0.000002035 0.000866440 0.000739673 0.000016841 -0.000687340 -0.001015722 -0.000207074 0.001295343 -0.000699028 0.000230436 -0.001483308 -0.001595687 0.000009472 -0.000178642 0.018775579 0.004026397 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1091.01138239514 -1091.01138291741 -0.000000522262 -1091.01138290662 0.000000010789 -1091.01138292791 -0.000000021297 -1091.01138292806 -0.000000000149 -1091.01138292850 -0.000000000441 -1091.01138292855 -0.000000000044 -1091.01138292844 0.000000000105 -1091.01138292842 0.000000000018 -1091.01138293 9 1.086341269486e+03 -6.786219784139e+03 2.484782676300e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 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 /usr/local/gaussian/gaussian16/g16/l716.exe) PT238147S Fri Jul 2 01:17:10 2021 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 O O N N 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 -0.164693 0.061845 0.215709 0.005143 -0.107888 0.325276 -0.139887 -0.987908 -0.508040 -0.466313 -0.547269 -0.105850 0.059213 -0.248042 -0.248663 -0.052578 1.163024 -0.489281 -0.448287 1.332344 -0.659921 -0.698170 -0.211607 -0.186379 -0.258404 0.168893 0.168839 0.148328 0.164668 0.137692 0.167380 0.141934 0.140738 0.152496 0.139682 0.154172 0.238749 0.154644 0.164993 0.120193 0.131156 0.126532 0.126454 0.122560 0.123596 0.124076 0.123954 0.124897 -0.00000 -19.18165 -19.14322 -14.40855 -14.34924 -14.31249 -10.29721 -10.25268 -10.24853 -10.24546 -10.22641 -10.20302 -10.19356 -10.19297 -10.18939 -10.18864 -10.18743 -10.18655 -10.18220 -10.18212 -10.18132 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4.08848 4.14121 4.14837 4.15877 4.17513 4.19685 4.22551 4.25198 4.26938 4.27669 4.33070 4.47078 4.49812 4.64838 4.80485 4.82943 4.86311 5.07645 5.15653 5.18718 5.40490 5.43056 5.47207 5.66680 5.84638 23.58699 23.72736 23.78280 23.79626 23.81554 23.92770 23.94666 23.95169 23.95402 23.95927 23.96632 23.97381 23.97918 23.99545 24.03706 24.07635 24.09479 24.10342 24.17728 24.19298 35.48875 35.53146 35.68789 49.95342 49.98162 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 O O N N 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 -0.168235 0.050330 0.158486 0.048954 -0.123290 0.368275 -0.244146 -0.837996 -0.519034 -0.487223 -0.543348 -0.292810 0.101628 -0.088081 -0.286596 -0.062423 1.084295 -0.419505 -0.476792 1.336045 -0.673545 -0.664955 -0.208962 -0.197350 -0.262687 0.172368 0.170444 0.148337 0.163990 0.142285 0.171160 0.142046 0.140086 0.153031 0.137685 0.153048 0.237868 0.160749 0.175213 0.121625 0.136606 0.128028 0.128076 0.123777 0.124924 0.125629 0.125533 0.126458 -0.00000 -4.45927661e-01 -1.34841583e+00 3.35989207e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1334 -3.4273 0.8540 3.7095 -146.9141 -160.8753 -144.4056 -10.3197 5.3112 6.1937 3.8176 -10.1437 6.3261 -10.3197 5.3112 6.1937 -73.4579 -37.1285 -20.6799 9.9751 -33.6652 26.0243 -12.4705 -10.3407 24.1326 4.3064 -12203.4794 -2903.8279 -1042.1280 -77.5384 112.9924 -185.1570 162.0216 -65.3804 14.6811 -2846.9531 -2196.1187 -646.8430 27.0063 78.5153 -7.9372 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Gaussian 16 GINC-BECERRIL PAULAPLA Optimization bitertanol_RS CONF4 gas EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 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Optimization bitertanol_RS CONF4 gas Redundant internal coordinates found in file. (old form). 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 16 16 14 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/gas/CONF4/opt-b3lyp-pople.chk" Berny optimization. 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 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4241 0.9648 1.4137 1.3813 1.3626 1.4601 1.3544 1.3212 1.32 1.3626 1.5582 1.5394 1.5416 1.5406 1.5424 1.0937 1.0893 1.0936 1.0908 1.0938 1.0911 1.0935 1.0946 1.0931 1.0933 1.0948 1.3939 1.3955 1.0772 1.3945 1.0816 1.3875 1.0834 1.0793 1.3991 1.404 1.4831 1.0839 1.0839 1.4028 1.4028 1.3924 1.0843 1.3924 1.0843 1.3943 1.0844 1.3943 1.0844 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 107.5074 120.4748 120.303 109.5019 130.1923 102.4424 102.9922 112.5683 106.8574 109.8245 109.1468 109.5068 108.8427 112.9152 109.4181 105.2186 115.3599 107.0887 106.0772 111.0107 106.8176 111.6703 111.3995 104.9535 111.0767 109.5496 112.1805 111.55 108.0646 107.1199 108.1876 111.0308 110.2118 111.0985 108.5445 107.9774 107.8703 109.8413 112.3966 111.5328 107.0456 107.5912 108.2178 124.5565 115.1987 120.2445 110.0926 122.5524 127.3463 119.0234 121.4787 119.4668 119.8999 118.9506 121.1435 114.9706 121.6839 123.3454 117.6606 121.2187 121.1205 121.9363 118.5501 119.4823 121.2327 119.1522 119.5928 120.8969 120.8815 118.2216 120.9026 119.4629 119.6165 120.9055 119.4381 119.6411 120.2556 119.6842 120.0571 120.253 119.6859 120.0584 119.4615 120.2687 120.2698 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 48 72.6964 -57.2494 -170.8404 -80.915 157.4566 35.8317 13.2556 -166.9291 179.3991 -0.0464 120.1448 -120.9478 -0.653 -60.5395 58.368 178.6627 -0.0615 178.933 -179.4348 -0.4403 0.1413 -179.9473 0.137 -178.7969 -0.1788 179.9114 -60.5628 66.2929 -175.9107 59.2437 -173.9006 -56.1042 177.1463 -55.9981 61.7983 176.6162 -63.3756 58.1859 58.1444 178.1525 -60.286 -60.9137 59.0944 -179.3441 -58.76 -179.0681 61.4239 63.2254 -57.0826 -176.5907 -177.3043 62.3876 -57.1205 -168.9737 71.9641 -49.7789 66.935 -52.1272 -173.8702 -52.3108 -171.373 66.884 50.0267 -71.3556 172.0261 -78.5794 160.0383 43.42 163.0595 41.6772 -74.9411 -179.6044 2.4364 0.5891 -177.3701 179.8491 0.7258 -0.327 -179.4503 -0.4058 -178.3583 177.5951 -0.3574 -0.1347 -178.4104 178.969 0.6932 -0.0422 177.8917 -179.8771 -1.9431 0.3151 178.5834 -179.8498 -1.5815 139.0692 -40.9246 -40.76 139.2462 179.9601 -1.5942 -0.0459 178.3998 179.913 -1.5161 -0.081 178.4899 0.1092 179.4707 -178.3341 1.0274 0.1453 179.5528 -178.4227 0.9847 -0.0451 179.9252 -179.4042 0.5661 -0.0808 179.9489 -179.4861 0.5436 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00064 0.00151 0.00303 0.00320 0.00366 0.00387 0.00551 0.00663 0.00750 0.01070 0.01494 0.01609 0.01710 0.01730 0.01770 0.01803 0.02123 0.02185 0.02298 0.02334 0.02353 0.02458 0.02481 0.02607 0.02623 0.02779 0.02796 0.02867 0.02887 0.03206 0.03691 0.04315 0.04489 0.04523 0.04531 0.04628 0.04694 0.04718 0.04724 0.05056 0.05123 0.05645 0.05789 0.06287 0.06999 0.07180 0.07221 0.08170 0.10752 0.11010 0.11137 0.11585 0.11632 0.11828 0.11886 0.11943 0.12048 0.12127 0.12261 0.12571 0.12696 0.12914 0.13249 0.14039 0.14215 0.14460 0.14786 0.15667 0.16130 0.16705 0.17563 0.17695 0.18250 0.18462 0.18610 0.19368 0.19473 0.19512 0.19555 0.19622 0.20956 0.20964 0.21429 0.22835 0.23123 0.23843 0.25563 0.27097 0.27250 0.27626 0.28354 0.29385 0.29709 0.30756 0.31469 0.32617 0.32763 0.32918 0.33065 0.33124 0.33173 0.33449 0.33479 0.34003 0.34037 0.34172 0.34356 0.35155 0.35289 0.35500 0.35526 0.35619 0.35725 0.35744 0.35885 0.36028 0.36056 0.36159 0.36753 0.36984 0.37534 0.38263 0.40374 0.41007 0.41193 0.41339 0.42832 0.45578 0.45927 0.45966 0.46201 0.46586 0.50057 0.50341 0.51010 0.52176 0.57060 0.60246 Angle between quadratic step and forces= 79.08 degrees. 1 2 0.00018551 0.00000002 0.00000002 0.00000000 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 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 2.69108 1.82318 2.67156 2.61023 2.57502 2.75928 2.55949 2.49665 2.49443 2.57501 2.94456 2.90907 2.91329 2.91136 2.91467 2.06681 2.05845 2.06663 2.06135 2.06698 2.06188 2.06639 2.06850 2.06574 2.06607 2.06892 2.63416 2.63702 2.03557 2.63518 2.04389 2.62193 2.04725 2.03955 2.64401 2.65311 2.80269 2.04832 2.04824 2.65089 2.65089 2.63135 2.04896 2.63133 2.04894 2.63478 2.04919 2.63479 2.04920 2.04851 1.87636 2.10268 2.09968 1.91117 2.27228 1.78796 1.79755 1.96469 1.86501 1.91680 1.90497 1.91125 1.89966 1.97074 1.90971 1.83641 2.01341 1.86905 1.85140 1.93750 1.86432 1.94901 1.94429 1.83178 1.93865 1.91200 1.95792 1.94692 1.88608 1.86959 1.88823 1.93785 1.92356 1.93903 1.89446 1.88456 1.88269 1.91709 1.96169 1.94662 1.86830 1.87782 1.88876 2.17392 2.01060 2.09866 1.92148 2.13894 2.22261 2.07735 2.12020 2.08509 2.09265 2.07608 2.11435 2.00662 2.12379 2.15278 2.05356 2.11567 2.11395 2.12819 2.06909 2.08536 2.11591 2.07960 2.08729 2.11005 2.10978 2.06336 2.11015 2.08502 2.08770 2.11020 2.08459 2.08813 2.09886 2.08888 2.09539 2.09881 2.08891 2.09541 2.08500 2.09908 2.09910 1.26879 -0.99919 -2.98173 -1.41223 2.74814 0.62538 0.23135 -2.91346 3.13111 -0.00081 2.09692 -2.11094 -0.01140 -1.05661 1.01871 3.11825 -0.00107 3.12297 -3.13173 -0.00769 0.00247 -3.14067 0.00239 -3.12059 -0.00312 3.14005 -1.05702 1.15703 -3.07022 1.03400 -3.03514 -0.97920 3.09179 -0.97735 1.07858 3.08253 -1.10611 1.01554 1.01481 3.10935 -1.05219 -1.06315 1.03139 -3.13014 -1.02556 -3.12533 1.07205 1.10349 -0.99628 -3.08209 -3.09454 1.08887 -0.99694 -2.94915 1.25601 -0.86881 1.16824 -0.90979 -3.03461 -0.91300 -2.99102 1.16735 0.87313 -1.24539 3.00242 -1.37147 2.79320 0.75782 2.84593 0.72741 -1.30797 -3.13469 0.04252 0.01028 -3.09569 3.13896 0.01267 -0.00571 -3.13200 -0.00708 -3.11294 3.09962 -0.00624 -0.00235 -3.11385 3.12360 0.01210 -0.00074 3.10480 -3.13945 -0.03391 0.00550 3.11687 -3.13897 -0.02760 2.42722 -0.71427 -0.71140 2.43030 3.14090 -0.02782 -0.00080 3.11366 3.14007 -0.02646 -0.00141 3.11524 0.00191 3.13235 -3.11252 0.01793 0.00254 3.13379 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2.06187 2.06639 2.06850 2.06574 2.06607 2.06891 2.63414 2.63701 2.03558 2.63518 2.04389 2.62193 2.04725 2.03955 2.64401 2.65310 2.80268 2.04832 2.04824 2.65088 2.65088 2.63134 2.04896 2.63133 2.04894 2.63478 2.04919 2.63478 2.04920 2.04851 1.87635 2.10265 2.09969 1.91116 2.27228 1.78796 1.79756 1.96470 1.86503 1.91678 1.90498 1.91125 1.89965 1.97075 1.90970 1.83639 2.01341 1.86905 1.85143 1.93751 1.86431 1.94899 1.94430 1.83179 1.93866 1.91200 1.95793 1.94693 1.88608 1.86960 1.88821 1.93787 1.92355 1.93904 1.89447 1.88455 1.88269 1.91709 1.96171 1.94661 1.86829 1.87783 1.88875 2.17392 2.01058 2.09868 1.92148 2.13891 2.22264 2.07733 2.12021 2.08509 2.09264 2.07608 2.11436 2.00661 2.12379 2.15279 2.05357 2.11566 2.11395 2.12819 2.06909 2.08535 2.11591 2.07960 2.08729 2.11005 2.10978 2.06335 2.11015 2.08502 2.08769 2.11020 2.08459 2.08812 2.09886 2.08888 2.09539 2.09881 2.08891 2.09542 2.08499 2.09909 2.09910 1.26878 -0.99920 -2.98175 -1.41225 2.74811 0.62537 0.23135 -2.91346 3.13108 -0.00081 2.09678 -2.11108 -0.01152 -1.05679 1.01854 3.11809 -0.00111 3.12297 -3.13173 -0.00765 0.00250 -3.14069 0.00245 -3.12058 -0.00318 3.14004 -1.05723 1.15681 -3.07040 1.03382 -3.03533 -0.97936 3.09159 -0.97756 1.07841 3.08245 -1.10619 1.01544 1.01469 3.10923 -1.05232 -1.06325 1.03129 -3.13026 -1.02570 -3.12548 1.07190 1.10338 -0.99640 -3.08221 -3.09466 1.08874 -0.99707 -2.94930 1.25586 -0.86896 1.16807 -0.90995 -3.03477 -0.91315 -2.99118 1.16719 0.87311 -1.24543 3.00237 -1.37149 2.79316 0.75777 2.84589 0.72735 -1.30804 -3.13469 0.04253 0.01028 -3.09569 3.13896 0.01267 -0.00571 -3.13199 -0.00708 -3.11293 3.09962 -0.00623 -0.00235 -3.11385 3.12360 0.01210 -0.00074 3.10479 -3.13945 -0.03392 0.00550 3.11686 -3.13897 -0.02761 2.42724 -0.71425 -0.71137 2.43033 3.14090 -0.02783 -0.00080 3.11366 3.14007 -0.02647 -0.00142 3.11523 0.00191 3.13236 -3.11251 0.01794 0.00254 3.13379 -3.11406 0.01719 -0.00079 3.14028 -3.13120 0.00988 -0.00141 3.14070 -3.13262 0.00949 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000994 0.000186 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.438169e-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 1 2 2 3 3 3 4 5 5 6 6 6 6 7 7 8 9 9 9 10 10 10 11 11 11 12 12 13 14 14 15 15 16 17 17 17 18 19 20 20 21 21 22 22 23 23 24 24 25 7 37 8 12 4 8 13 16 13 16 7 9 10 11 8 26 27 28 29 30 31 32 33 34 35 36 14 15 38 18 39 19 40 41 18 19 20 42 43 21 22 23 44 24 45 25 46 25 47 48 1.4241 0.9648 1.4137 1.3813 1.3626 1.4601 1.3544 1.3212 1.32 1.3626 1.5582 1.5394 1.5416 1.5406 1.5424 1.0937 1.0893 1.0936 1.0908 1.0938 1.0911 1.0935 1.0946 1.0931 1.0933 1.0948 1.3939 1.3955 1.0772 1.3945 1.0816 1.3875 1.0834 1.0793 1.3991 1.404 1.4831 1.0839 1.0839 1.4028 1.4028 1.3924 1.0843 1.3924 1.0843 1.3943 1.0844 1.3943 1.0844 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 8 4 4 8 3 13 7 7 7 9 9 10 1 1 1 6 6 8 2 2 2 3 3 7 6 6 6 28 28 29 6 6 6 31 31 32 6 6 6 34 34 35 2 2 14 3 3 5 12 12 18 12 12 19 4 4 5 18 18 19 14 14 17 15 15 17 17 17 21 20 20 23 20 20 24 21 21 25 22 22 25 23 23 24 1 2 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 37 12 8 13 13 16 16 9 10 11 10 11 11 6 8 26 8 26 26 3 7 27 7 27 27 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 15 15 5 38 38 18 39 39 19 40 40 5 41 41 19 20 20 17 42 42 17 43 43 21 22 22 23 44 44 24 45 45 25 46 46 25 47 47 24 48 48 107.5074 120.4748 120.303 109.5019 130.1923 102.4424 102.9922 112.5683 106.8574 109.8245 109.1468 109.5068 108.8427 112.9152 109.4181 105.2186 115.3599 107.0887 106.0772 111.0107 106.8176 111.6703 111.3995 104.9535 111.0767 109.5496 112.1805 111.55 108.0646 107.1199 108.1876 111.0308 110.2118 111.0985 108.5445 107.9774 107.8703 109.8413 112.3966 111.5328 107.0456 107.5912 108.2178 124.5565 115.1987 120.2445 110.0926 122.5524 127.3463 119.0234 121.4787 119.4668 119.8999 118.9506 121.1435 114.9706 121.6839 123.3454 117.6606 121.2187 121.1205 121.9363 118.5501 119.4823 121.2327 119.1522 119.5928 120.8969 120.8815 118.2216 120.9026 119.4629 119.6165 120.9055 119.4381 119.6411 120.2556 119.6842 120.0571 120.253 119.6859 120.0584 119.4615 120.2687 120.2698 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 37 37 12 12 12 8 8 8 13 4 4 4 13 13 13 4 4 8 8 3 3 16 16 13 13 9 9 9 10 10 10 11 11 11 7 7 7 10 10 10 11 11 11 7 7 7 9 9 9 11 11 11 7 7 7 9 9 9 10 10 10 1 1 1 6 6 6 26 26 26 2 2 15 15 2 2 14 14 12 12 39 39 12 12 40 40 19 19 20 20 18 18 20 20 18 18 19 19 17 17 22 22 17 17 21 21 20 20 44 44 20 20 45 45 21 21 46 46 22 22 47 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 7 7 7 8 8 8 12 12 4 4 8 8 8 8 8 8 13 13 13 13 16 16 13 13 16 16 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 25 6 8 26 3 7 27 14 15 16 16 2 7 27 2 7 27 5 38 5 38 5 41 3 38 4 41 1 8 26 1 8 26 1 8 26 28 29 30 28 29 30 28 29 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 2 3 27 2 3 27 2 3 27 18 39 18 39 19 40 19 40 17 42 17 42 17 43 17 43 14 42 14 42 15 43 15 43 21 22 21 22 23 44 23 44 24 45 24 45 25 46 25 46 25 47 25 47 24 48 24 48 23 48 23 72.6964 -57.2494 -170.8404 -80.915 157.4566 35.8317 13.2556 -166.9291 179.3991 -0.0464 120.1448 -120.9478 -0.653 -60.5395 58.368 178.6627 -0.0615 178.933 -179.4348 -0.4403 0.1413 -179.9473 0.137 -178.7969 -0.1788 179.9114 -60.5628 66.2929 -175.9107 59.2437 -173.9006 -56.1042 177.1463 -55.9981 61.7983 176.6162 -63.3756 58.1859 58.1444 178.1525 -60.286 -60.9137 59.0944 -179.3441 -58.76 -179.0681 61.4239 63.2254 -57.0826 -176.5907 -177.3043 62.3876 -57.1205 -168.9737 71.9641 -49.7789 66.935 -52.1272 -173.8702 -52.3108 -171.373 66.884 50.0267 -71.3556 172.0261 -78.5794 160.0383 43.42 163.0595 41.6772 -74.9411 -179.6044 2.4364 0.5891 -177.3701 179.8491 0.7258 -0.327 -179.4503 -0.4058 -178.3583 177.5951 -0.3574 -0.1347 -178.4104 178.969 0.6932 -0.0422 177.8917 -179.8771 -1.9431 0.3151 178.5834 -179.8498 -1.5815 139.0692 -40.9246 -40.76 139.2462 179.9601 -1.5942 -0.0459 178.3998 179.913 -1.5161 -0.081 178.4899 0.1092 179.4707 -178.3341 1.0274 0.1453 179.5528 -178.4227 0.9847 -0.0451 179.9252 -179.4042 0.5661 -0.0808 179.9489 -179.4861 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2124.1369742350 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0525188113 0.000000 2.679504 0.000000 2.996632 2.368734 0.000000 4.281904 3.425198 1.362644 0.000000 4.341918 4.243244 2.192081 2.263238 0.000000 2.486744 3.149179 3.866597 4.749055 5.832879 0.000000 1.424057 2.374720 2.480804 3.539849 4.313454 1.558195 0.000000 2.422252 1.413728 1.460147 2.448813 3.620731 2.620228 1.542375 0.000000 3.035998 3.038080 4.611551 5.599941 6.637124 1.539416 2.576616 3.203744 0.000000 2.910370 4.488265 4.929319 5.831552 6.617212 1.541646 2.489552 3.913507 2.510631 0.000000 3.816082 3.831792 4.221373 4.696091 6.267462 1.540626 2.535701 3.049341 2.515396 2.506866 0.000000 4.057085 1.381274 3.117783 3.795555 4.820934 4.230455 3.660565 2.426366 3.883121 5.678422 4.599015 0.000000 3.083001 3.088844 1.354423 2.218901 1.319994 4.694610 3.157021 2.553247 5.398755 5.514648 5.320615 3.894451 0.000000 5.021914 2.456670 3.228675 3.375899 4.765259 4.987224 4.374718 2.902651 4.883215 6.488465 4.975119 1.393935 4.157558 0.000000 4.771239 2.344463 4.404598 5.162304 5.954835 4.980442 4.628660 3.650339 4.214288 6.352484 5.493372 1.395451 4.988723 2.418649 0.000000 4.859125 4.323643 2.092381 1.321169 1.362636 5.788615 4.416717 3.491421 6.668647 6.717061 5.882980 4.703356 2.099502 4.303653 5.983544 0.000000 6.853102 4.188971 5.551360 5.761581 6.859262 6.777949 6.423135 5.109478 6.178146 8.278251 6.829255 2.811073 6.264537 2.442607 2.432337 6.532431 0.000000 6.344051 3.701383 4.567873 4.553423 5.876636 6.218844 5.733659 4.288922 5.928727 7.744409 6.108448 2.402866 5.404283 1.394477 2.773428 5.362421 1.399149 0.000000 6.146589 3.629310 5.454275 5.987265 6.865433 6.213530 5.926792 4.821975 5.397286 7.630784 6.535357 2.408865 6.058582 2.789206 1.387467 6.772224 1.403963 2.398450 0.000000 8.332515 5.671693 6.950771 7.033410 8.122789 8.191282 7.894180 6.567979 7.531056 9.697119 8.150998 4.294190 7.636635 3.801719 3.792600 7.738081 1.483118 2.511640 2.514582 0.000000 9.067622 6.489708 7.861604 8.047417 8.856708 9.161615 8.812387 7.532623 8.390368 10.623422 9.282162 5.158152 8.375161 4.880075 4.397808 8.629499 2.510798 3.692404 3.046515 1.402788 0.000000 9.193989 6.518474 7.608114 7.486700 8.830227 8.767938 8.573403 7.221341 8.192663 10.298143 8.486392 5.155509 8.431351 4.405008 4.870574 8.250250 2.510607 3.046186 3.696456 1.402788 2.407639 0.000000 10.455814 7.864693 9.178488 9.276561 10.110942 10.478849 10.170655 8.873681 9.685960 11.950303 10.524095 6.520021 9.698751 6.147768 5.770570 9.830513 3.792059 4.871404 4.401828 2.431684 1.392449 2.781583 0.000000 10.565680 7.888482 8.961700 8.793595 10.086724 10.136803 9.964311 8.610798 9.515913 11.662500 9.829623 6.517933 9.746617 5.777415 6.138958 9.498142 3.791945 4.401206 4.874852 2.431711 2.781640 1.392439 2.408362 0.000000 11.143626 8.486737 9.675962 9.615468 10.677649 10.925268 10.695826 9.357894 10.199512 12.431947 10.776221 7.109593 10.325938 6.531752 6.523924 10.229115 4.298523 5.164075 5.166077 2.815405 2.416466 2.416431 1.394264 1.394269 0.000000 2.010430 3.276970 2.544285 3.357700 4.077602 2.150752 1.093706 2.123542 3.490143 2.638680 2.744327 4.499719 3.132998 4.994741 5.591658 4.113012 7.216434 6.378188 6.849958 8.673597 9.642262 9.276139 10.987421 10.667385 11.457998 0.000000 3.367034 2.079053 2.034547 2.431973 4.186556 2.775677 2.184910 1.089283 3.400778 4.177938 2.617313 2.611628 3.345871 2.677656 3.898517 3.696906 4.949612 3.986549 4.885351 6.339092 7.449313 6.795566 8.730993 8.180056 9.058689 2.566434 0.000000 4.010220 4.076030 5.623777 6.529185 7.678269 2.166216 3.515661 4.200550 1.093616 2.722454 2.751610 4.779447 6.458781 5.707500 4.987439 7.646475 6.821419 6.645060 6.045327 8.086529 8.958427 8.655567 10.196332 9.932201 10.644248 4.298277 4.233631 0.000000 3.453321 2.498820 4.381575 5.282205 6.477280 2.197179 2.878650 2.939835 1.090822 3.481112 2.775226 3.022748 5.279328 3.993856 3.291382 6.407833 5.127567 4.931372 4.389933 6.458123 7.344783 7.107154 8.627016 8.426332 9.114544 3.866743 2.999714 1.767971 0.000000 2.736939 3.158224 4.852035 6.006501 6.692130 2.191616 2.830106 3.569858 1.093801 2.770227 3.482604 4.104352 5.391810 5.295703 4.234539 6.938579 6.452570 6.338033 5.490560 7.815691 8.525245 8.628505 9.846109 9.936414 10.493406 3.795592 4.044687 1.759730 1.769498 0.000000 2.557500 4.585482 5.124858 6.189855 6.626165 2.185057 2.715559 4.206566 2.786058 1.091100 3.469639 5.859395 5.468254 6.824052 6.410722 6.942554 8.527692 8.091273 7.746989 9.967037 10.781505 10.694260 12.134275 12.057276 12.727120 2.963570 4.710117 3.110161 3.799441 2.599307 0.000000 3.913976 5.236629 5.891001 6.736982 7.666357 2.176516 3.458310 4.764666 2.724594 1.093487 2.762961 6.312531 6.558236 7.121392 6.870214 7.697067 8.752388 8.294789 8.081673 10.117079 11.056886 10.655315 12.346540 11.988843 12.780569 3.657946 4.883956 2.478259 3.733669 3.073826 1.773450 0.000000 3.273632 5.012881 4.940118 5.689396 6.443111 2.188546 2.740464 4.163332 3.475517 1.094604 2.733654 6.229173 5.486033 6.886574 7.066509 6.488790 8.872745 8.193501 8.342525 10.302750 11.284651 10.846715 12.613345 12.223318 13.049995 2.426220 4.366506 3.720163 4.343527 3.794326 1.768020 1.768747 0.000000 4.629920 4.749038 5.312197 5.768410 7.351093 2.170650 3.481232 4.105152 2.806736 2.675373 1.093141 5.446427 6.391913 5.848855 6.191883 6.960443 7.504324 6.879705 7.173059 8.759339 9.894248 9.024925 11.093532 10.326112 11.294911 3.680032 3.658174 2.597196 3.190471 3.799567 3.707429 2.478166 2.958533 0.000000 4.221930 3.483179 4.056548 4.393625 6.193322 2.202825 2.903690 2.846099 2.726431 3.477707 1.093318 3.949693 5.293138 4.152898 4.857498 5.673838 5.920618 5.178947 5.757499 7.188162 8.371253 7.447752 9.575323 8.779605 9.762846 3.273155 2.130234 3.031079 2.536791 3.757068 4.342174 3.730498 3.783542 1.758118 0.000000 4.053927 4.321800 4.090882 4.358041 5.948218 2.193248 2.713542 3.233379 3.480775 2.820396 1.094825 5.137231 5.164870 5.335409 6.197787 5.469711 7.407694 6.522614 7.239853 8.732197 9.904418 9.013116 11.143511 10.359358 11.354831 2.475489 2.756456 3.783103 3.762502 4.344781 3.802725 3.214828 2.603024 1.765503 1.772686 0.000000 0.964783 2.261176 3.286519 4.624401 4.705187 2.740064 1.945601 2.544460 2.771198 3.366500 4.117088 3.562785 3.390548 4.709598 4.049285 5.244361 6.276801 5.941526 5.435341 7.737049 8.386358 8.679772 9.775108 10.028211 10.526722 2.807701 3.509655 3.789687 3.035963 2.266460 2.960771 4.233812 3.955359 4.885533 4.361182 4.559982 0.000000 2.578657 3.113682 2.136544 3.242419 2.151232 4.653488 3.136546 2.883814 5.214322 5.320502 5.562977 4.082294 1.077180 4.656961 4.961323 3.157088 6.559523 5.891797 6.129398 7.956828 8.578204 8.877319 9.931920 10.190896 10.673150 3.268351 3.869984 6.286836 5.203778 4.994549 5.067061 6.373836 5.396158 6.580846 5.645352 5.530194 2.798558 0.000000 4.975280 2.750974 2.675165 2.469487 4.160059 4.910498 4.168393 2.647224 5.135418 6.364413 4.731391 2.165043 3.729791 1.081581 3.407310 3.465450 3.412011 2.144353 3.870083 4.655261 5.783079 5.070497 6.990978 6.413250 7.267027 4.568179 2.248132 5.975444 4.379189 5.637800 6.781652 7.057328 6.594435 5.676061 3.952798 4.874728 4.869485 4.438890 0.000000 4.466624 2.526083 4.782581 5.743923 6.315979 4.831076 4.575719 3.921417 3.868566 6.049079 5.595377 2.141147 5.221835 3.392120 1.083357 6.527168 3.418528 3.856600 2.157200 4.670155 5.089737 5.798273 6.435695 7.010173 7.289303 5.615839 4.352161 4.616776 3.098318 3.642361 5.958282 6.529808 6.861801 6.222147 5.127083 6.378689 3.614431 4.974893 4.294819 0.000000 5.914717 5.320065 3.133343 2.099576 2.153705 6.725783 5.412277 4.475264 7.649445 7.638169 6.667304 5.563251 3.140220 4.962290 6.840928 1.079284 7.099166 5.860530 7.503608 8.186502 9.091776 8.578354 10.211951 9.756202 10.519717 5.024504 4.526885 8.596005 7.359285 7.974029 7.918310 8.596307 7.330909 7.718757 6.416637 6.160075 6.321221 4.169586 4.046594 7.463686 0.000000 7.149962 4.584655 5.044069 4.735067 6.166641 6.949508 6.438190 4.946916 6.797094 8.475535 6.660316 3.378494 5.900112 2.136408 3.856943 5.468923 2.150648 1.083925 3.385363 2.721026 3.954023 2.818332 4.925076 4.068821 4.977729 6.958984 4.506719 7.484361 5.818504 7.285533 8.896130 9.028054 8.832388 7.427467 5.688543 6.955423 6.837721 6.524126 2.444593 4.940102 5.775633 0.000000 6.836013 4.480513 6.436885 7.039105 7.803439 6.922325 6.737204 5.755403 5.928842 8.271346 7.324213 3.386214 6.961985 3.872843 2.136589 7.793802 2.156125 3.385397 1.083882 2.725631 2.818005 3.961027 4.069276 4.931280 4.981151 7.714201 5.869459 6.480739 4.956292 5.911182 8.317063 8.651604 9.062749 7.877221 6.581336 8.104679 6.040157 6.924338 4.953892 2.475857 8.538326 4.288975 0.000000 8.665338 6.210209 7.667693 8.001348 8.570540 9.001009 8.576926 7.364479 8.185180 10.406460 9.300579 4.968437 8.038605 4.930404 4.060040 8.510341 2.717777 3.949821 2.812724 2.153988 1.084262 3.392481 2.146340 3.865640 3.395515 9.443250 7.438305 8.808889 7.191889 8.184120 10.456809 10.881422 11.098811 9.948415 8.470236 9.944548 7.930038 8.122453 5.886110 4.601985 9.045817 4.409265 2.419850 0.000000 8.897714 6.262535 7.210417 6.983405 8.544701 8.261493 8.131457 6.788791 7.801814 9.794377 7.817735 4.963051 8.158631 4.064916 4.920306 7.836399 2.717010 2.813570 3.954727 2.153713 3.392321 1.084250 3.865605 2.146585 3.395662 8.766590 6.225209 8.228003 6.733926 8.357371 10.284508 10.125488 10.282958 8.329221 6.748664 8.290823 8.469865 8.688796 4.582993 5.897507 8.132807 2.423914 4.418071 4.291968 0.000000 11.093484 8.573750 9.929114 10.090289 10.756699 11.258983 10.918099 9.654270 10.410101 12.698472 11.401498 7.269420 10.347121 7.006268 6.416583 10.574096 4.656746 5.788307 5.075354 3.409696 2.147165 3.865924 1.084384 3.393256 2.152763 11.760844 9.594531 10.929450 9.375520 10.480929 12.812341 13.104741 13.392151 11.976846 10.485815 12.043158 10.369190 10.507739 7.874884 6.971193 10.966950 5.895393 4.589913 2.465348 4.949979 0.000000 11.277120 8.612442 9.573211 9.292860 10.722709 10.683324 10.573038 9.221079 10.121842 12.208946 10.234182 7.266079 10.431538 6.422200 6.997420 10.025118 4.656581 5.075598 5.792417 3.409732 3.865990 2.147177 3.393272 1.084388 2.152784 11.223923 8.686733 10.480534 9.039453 10.627007 12.678969 12.494084 12.728995 10.679405 9.157789 10.721491 10.790317 10.944400 6.947184 7.893944 10.209226 4.591407 5.902927 4.950020 2.465763 4.292726 0.000000 12.226532 9.570683 10.737614 10.641170 11.693193 11.988051 11.776315 10.435745 11.246164 13.493846 11.810457 8.193620 11.377612 7.599504 7.592006 11.229079 5.382550 6.223609 6.225532 3.899431 3.399559 3.399539 2.154708 2.154723 1.084027 12.533774 10.119803 11.660871 10.160296 11.541985 13.795864 13.822250 14.114982 12.303765 10.786362 12.387251 11.604173 11.731426 8.308137 8.332020 11.475774 5.974401 5.977693 4.290609 4.290849 2.483820 2.483864 0.000000 C20H23N3O2 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 0 314.2328999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8801,-.3727,-1.4549;1.3002,-.2448,-.7424;2.3637,1.7036,.0844;2.0693,2.5093,1.1432;2.7565,3.7391,-.6281;3.672,-1.9127,.4865;3.567,-.4604,-.0684;2.2272,.2545,.201;2.7083,-2.8852,-.2173;5.1225,-2.3781,.2495;3.3899,-1.9149,2.0011;-.0571,-.1735,-.4963;2.7725,2.4618,-.9608;-.6387,.5952,.5106;-.856,-.9402,-1.3455;2.3232,3.7138,.6635;-2.8494,-.1872,-.1726;-2.0248,.5752,.6619;-2.2339,-.943,-1.1831;-4.3224,-.1946,.0009;-5.1786,-.1652,-1.1099;-4.8965,-.2312,1.2802;-6.5615,-.173,-.9472;-6.2793,-.2363,1.4437;-7.1184,-.2082,.3305;4.3341,.1331,.4372;1.8915,.0851,1.2233;2.8648,-3.8972,.1664;1.663,-2.6194,-.054;2.8877,-2.9184,-1.2958;5.3761,-2.3445,-.8111;5.2533,-3.4035,.6061;5.8331,-1.7423,.7871;3.6523,-2.8873,2.4259;2.3349,-1.7399,2.2286;3.9827,-1.1557,2.5214;3.1449,-.7618,-1.9436;3.0745,2.0356,-1.9028;-.0425,1.2292,1.1529;-.3813,-1.5368,-2.1151;2.1907,4.6019,1.2623;-2.4712,1.1966,1.4297;-2.8409,-1.563,-1.8327;-4.7567,-.1104,-2.1072;-4.2533,-.2792,2.1518;-7.205,-.1411,-1.8195;-6.702,-.2722,2.4417;-8.1949,-.213,.4574; 0.3969729 0.1017115 0.0901781 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. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.06D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.89D-07 NBFU= 685 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 704 704 704 704 704 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.01138292839 -1091.01138293 1 1.086341269510e+03 -6.786219783247e+03 2.484782675384e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 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. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 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. 14942 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1840250880 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 71.56% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 5.36D-14 1.00D-09 XBig12= 3.50D+02 1.21D+01. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 5.36D-14 1.00D-09 XBig12= 7.12D+01 1.35D+00. 144 vectors produced by pass 2 Test12= 5.36D-14 1.00D-09 XBig12= 6.65D-01 7.39D-02. 144 vectors produced by pass 3 Test12= 5.36D-14 1.00D-09 XBig12= 2.47D-03 3.81D-03. 144 vectors produced by pass 4 Test12= 5.36D-14 1.00D-09 XBig12= 6.26D-06 2.01D-04. 124 vectors produced by pass 5 Test12= 5.36D-14 1.00D-09 XBig12= 9.07D-09 9.36D-06. 41 vectors produced by pass 6 Test12= 5.36D-14 1.00D-09 XBig12= 1.20D-11 2.44D-07. 3 vectors produced by pass 7 Test12= 5.36D-14 1.00D-09 XBig12= 1.54D-14 1.03D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 888 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 269.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 355.467 3.769 223.440 -8.307 12.739 228.188 457.362 9.025 330.858 -17.986 33.247 404.362 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT185429.300S Fri Jul 2 08:18:23 2021 -19.18165 -19.14322 -14.40855 -14.34924 -14.31249 -10.29721 -10.25268 -10.24853 -10.24546 -10.22641 -10.20302 -10.19356 -10.19297 -10.18939 -10.18864 -10.18743 -10.18655 -10.18220 -10.18212 -10.18132 -10.18129 -10.18065 -10.17501 -10.16991 -10.16535 -1.11299 -1.08265 -1.04782 -0.91608 -0.88274 -0.86347 -0.85191 -0.83631 -0.79333 -0.76903 -0.76072 -0.75450 -0.72689 -0.70245 -0.69990 -0.68063 -0.65156 -0.63847 -0.63245 -0.61168 -0.60491 -0.59031 -0.57563 -0.56751 -0.54704 -0.53587 -0.52552 -0.49476 -0.49261 -0.48750 -0.48031 -0.47351 -0.46482 -0.45839 -0.45362 -0.45038 -0.44649 -0.43908 -0.43719 -0.43026 -0.42913 -0.41451 -0.40419 -0.40205 -0.39599 -0.39238 -0.38181 -0.38010 -0.37804 -0.36189 -0.35612 -0.35533 -0.35337 -0.34662 -0.34505 -0.34115 -0.33492 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1.89868 1.91026 1.91814 1.92132 1.93184 1.93596 1.94158 1.94485 1.95459 1.95619 1.97037 1.97494 1.98358 1.98880 1.99487 2.00387 2.01013 2.02142 2.02245 2.03456 2.04498 2.05311 2.05766 2.06883 2.07779 2.08519 2.09057 2.09973 2.10707 2.12009 2.13849 2.14510 2.15427 2.18117 2.19366 2.20754 2.21424 2.22770 2.23764 2.23891 2.24193 2.27550 2.30293 2.30808 2.32597 2.33705 2.34430 2.35174 2.37016 2.38442 2.39006 2.39296 2.40854 2.41466 2.41976 2.42802 2.43340 2.43531 2.43559 2.44568 2.44758 2.46596 2.48110 2.50200 2.51922 2.52431 2.53191 2.54265 2.55087 2.55549 2.57447 2.58826 2.59260 2.59694 2.60982 2.61658 2.62909 2.64236 2.64663 2.66434 2.66731 2.67220 2.67444 2.67823 2.69105 2.69458 2.69986 2.70154 2.71561 2.72216 2.72471 2.72547 2.73195 2.74149 2.75392 2.76710 2.76845 2.77530 2.77997 2.78487 2.80141 2.80520 2.81367 2.81503 2.82361 2.82869 2.83953 2.84937 2.85694 2.86049 2.87124 2.87532 2.87953 2.90695 2.91846 2.93025 2.93487 2.94070 2.94398 2.94871 2.96320 2.97706 2.99541 3.00726 3.01694 3.03566 3.03699 3.04651 3.06793 3.08641 3.08876 3.09789 3.11441 3.12949 3.14972 3.15876 3.18206 3.19710 3.20845 3.21640 3.22912 3.23616 3.24905 3.26529 3.27028 3.31923 3.32676 3.36251 3.37897 3.39044 3.43520 3.46470 3.49377 3.51566 3.52474 3.54145 3.57473 3.59304 3.62861 3.63224 3.64641 3.68066 3.69052 3.71062 3.77212 3.78234 3.78678 3.80354 3.81456 3.81926 3.82697 3.85269 3.86644 3.87543 3.94579 3.97765 3.99654 4.01708 4.03598 4.03881 4.08848 4.14121 4.14837 4.15877 4.17513 4.19685 4.22551 4.25198 4.26938 4.27669 4.33070 4.47078 4.49812 4.64838 4.80485 4.82943 4.86311 5.07645 5.15653 5.18718 5.40490 5.43056 5.47207 5.66680 5.84638 23.58699 23.72736 23.78280 23.79626 23.81554 23.92770 23.94666 23.95169 23.95402 23.95927 23.96632 23.97381 23.97918 23.99545 24.03706 24.07635 24.09479 24.10342 24.17728 24.19298 35.48875 35.53146 35.68789 49.95342 49.98162 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 O O N N 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 -0.168235 0.050330 0.158486 0.048954 -0.123290 0.368275 -0.244146 -0.837996 -0.519034 -0.487223 -0.543348 -0.292810 0.101628 -0.088081 -0.286596 -0.062423 1.084295 -0.419505 -0.476792 1.336045 -0.673545 -0.664955 -0.208962 -0.197350 -0.262687 0.172368 0.170444 0.148337 0.163990 0.142285 0.171160 0.142046 0.140086 0.153031 0.137685 0.153048 0.237868 0.160749 0.175213 0.121625 0.136606 0.128028 0.128076 0.123777 0.124924 0.125630 0.125533 0.126458 -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 O N N N C C C C C C C C C C C C C C C C C C C C 0.069633 0.050330 0.158486 0.048954 -0.123290 0.368275 -0.071778 -0.667553 -0.064422 -0.033931 -0.099585 -0.292810 0.262377 0.087132 -0.164970 0.074183 1.084295 -0.291477 -0.348717 1.336045 -0.549768 -0.540031 -0.083332 -0.071818 -0.136229 -0.00000 -4.45927290e-01 -1.34841597e+00 3.35989288e-01 3.55467263e+02 3.76853997e+00 2.23440496e+02 -8.30730457e+00 1.27388003e+01 2.28187651e+02 -3.2395 -1.6594 -0.0003 0.0004 0.0006 1.8500 11.0647 25.5071 30.6613 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 11.0281 25.5024 30.6560 44.1558 57.6658 61.7972 68.4524 81.6762 101.6516 135.3526 161.7544 183.5367 219.9360 231.1972 249.3394 260.7564 282.9765 285.6278 301.8040 321.7092 326.9789 339.8704 353.0471 371.3193 405.0035 415.2352 427.2793 429.6367 433.8982 463.9857 515.9246 546.3919 553.7817 561.9343 586.7094 632.3284 651.5918 667.2112 690.2336 693.3158 711.6229 735.2215 760.5204 771.1824 777.7535 823.3383 836.6480 855.7197 856.7757 874.3438 876.9364 894.8026 903.6767 931.7829 942.8207 944.9552 965.5247 968.7031 973.0101 981.7767 985.4854 986.9186 1004.0132 1013.3194 1020.8992 1031.4149 1041.3663 1043.1004 1050.0275 1062.7966 1069.4279 1108.1743 1111.2903 1151.5274 1156.9765 1191.4601 1201.7527 1207.6303 1214.4402 1221.7920 1225.8372 1236.7666 1252.7106 1268.9934 1284.4393 1300.0395 1307.3241 1308.1305 1326.9305 1346.6574 1351.7375 1359.7977 1374.2801 1383.8708 1395.7842 1406.9282 1410.0211 1428.9572 1443.1675 1443.9457 1461.1792 1479.1393 1486.3272 1489.0397 1495.4603 1512.8431 1518.2189 1520.5980 1527.6560 1536.6118 1549.9145 1606.0415 1621.8147 1641.7236 1649.7738 3017.2895 3021.9162 3028.6138 3057.1633 3080.0062 3081.6941 3084.2684 3087.9534 3111.5402 3112.3254 3113.9957 3157.5865 3163.1110 3171.6064 3173.9660 3176.0218 3180.1219 3189.1309 3191.5667 3203.3833 3246.4117 3275.7142 3802.8000 5.4202 2.9218 3.8065 4.8874 5.2182 4.8642 5.2690 3.8426 4.5775 4.9882 5.9367 5.3186 4.1858 2.0476 1.5872 1.6402 1.7507 2.8494 2.4156 1.8506 3.0450 4.1232 5.5355 2.5457 2.3724 2.9269 3.1674 1.4709 2.6391 2.8354 3.4189 3.7391 3.6050 2.5224 6.0396 6.4220 6.0516 4.4833 3.6416 5.1401 1.7252 3.3613 4.5426 4.9367 2.0508 3.6926 1.2950 1.3361 1.5602 2.0470 2.3818 3.1847 1.4056 1.4327 1.7580 1.7446 1.9201 1.8168 1.3729 1.4802 2.0430 1.6695 1.2891 5.7463 5.5323 3.6860 2.4154 1.8676 1.8425 2.0510 2.2452 1.6358 3.1287 1.3571 2.0877 1.1215 1.7765 1.8932 1.1982 1.8881 1.6493 2.2210 2.8810 2.4114 1.9512 3.2472 3.4028 3.0197 6.4318 1.4158 1.8630 1.5064 1.4672 1.7394 3.0250 1.2239 1.2343 1.2299 2.1870 1.3277 2.2178 2.3555 1.0507 1.0458 1.0477 1.0596 1.0638 2.0653 1.0649 4.1537 2.5487 5.4151 6.2405 5.4207 5.6641 1.0359 1.0366 1.0380 1.0858 1.1016 1.1015 1.1011 1.1003 1.1003 1.0961 1.0892 1.0852 1.0875 1.0895 1.0894 1.0900 1.0936 1.0981 1.0947 1.0937 1.0977 1.0998 1.0654 0.0004 0.0011 0.0021 0.0056 0.0102 0.0109 0.0145 0.0151 0.0279 0.0538 0.0915 0.1056 0.1193 0.0645 0.0581 0.0657 0.0826 0.1370 0.1296 0.1128 0.1918 0.2806 0.4065 0.2068 0.2293 0.2973 0.3407 0.1600 0.2927 0.3596 0.5362 0.6577 0.6514 0.4693 1.2249 1.5129 1.5138 1.1759 1.0222 1.4557 0.5147 1.0705 1.5480 1.7298 0.7309 1.4748 0.5341 0.5764 0.6748 0.9220 1.0792 1.5023 0.6763 0.7329 0.9207 0.9178 1.0547 1.0045 0.7658 0.8406 1.1690 0.9581 0.7656 3.4764 3.3972 2.3103 1.5433 1.1973 1.1969 1.3649 1.5129 1.1836 2.2765 1.0602 1.6465 0.9380 1.5116 1.6268 1.0412 1.6606 1.4602 2.0016 2.6637 2.2879 1.8966 3.2335 3.4266 3.0445 6.6724 1.5128 2.0056 1.6411 1.6327 1.9626 3.4723 1.4274 1.4458 1.4796 2.6837 1.6309 2.7899 3.0363 1.3677 1.3661 1.3804 1.4289 1.4447 2.8135 1.4642 5.7784 3.6073 8.2294 9.6710 8.6081 9.0830 5.5566 5.5773 5.6095 5.9789 6.1570 6.1633 6.1716 6.1818 6.2762 6.2558 6.2230 6.3750 6.4106 6.4569 6.4663 6.4783 6.5163 6.5801 6.5698 6.6126 6.8160 6.9529 9.0779 0.1400 0.2503 0.0596 1.9499 0.4859 0.2659 0.7047 0.0321 0.8860 1.4345 0.1957 0.1670 2.5904 2.3155 0.7943 3.3055 3.0304 0.1138 0.2724 3.2903 1.8662 1.7769 1.1477 6.9463 0.5397 0.4852 2.8625 115.3748 45.5786 0.2379 14.0588 5.4434 14.4079 7.1666 13.3730 0.4134 1.4991 18.3936 31.1342 1.8661 39.7581 4.2345 10.2916 39.2865 42.2658 44.2033 2.0017 9.5041 35.7369 2.4814 32.5851 46.6363 6.4614 1.4742 4.0847 2.5004 17.4180 7.8843 1.7720 0.4295 15.5829 8.0533 0.0371 1.0758 12.7715 11.2867 4.6086 32.7326 32.1350 40.6654 93.8953 4.7270 70.9663 10.0832 56.6867 0.1384 6.2257 140.5972 4.1299 81.2154 1.9137 18.1022 271.6102 17.5708 17.5586 11.1831 6.2879 46.7448 15.1851 5.0378 4.8865 0.6319 8.9724 29.0848 19.9842 8.2464 7.6947 48.0581 1.2042 13.4115 16.3456 3.3200 3.5864 1.5905 2.3874 11.1534 12.1710 90.5166 18.7419 78.4500 85.9798 3.6892 6.9900 22.5238 42.8523 21.3012 30.8673 16.5699 13.1710 4.8201 19.4488 39.6476 64.3396 17.3506 24.6458 8.8703 5.5610 1.1415 19.1921 1.9548 1.5969 26.5446 18.4909 4.5664 4.2803 2.4236 3.5531 40.1255 0.00 -0.03 0.01 -0.00 0.12 -0.07 0.08 0.05 -0.00 -0.01 0.06 -0.03 0.24 0.04 0.05 -0.13 -0.02 0.01 -0.03 -0.01 0.00 -0.00 0.06 -0.03 -0.19 0.04 0.01 -0.16 -0.11 0.02 -0.13 0.01 0.01 -0.00 0.08 -0.05 0.23 0.04 0.05 -0.01 0.09 -0.07 0.01 0.04 -0.03 0.09 0.05 0.00 0.00 0.00 -0.02 -0.01 0.05 -0.05 0.01 0.00 -0.01 0.01 -0.05 0.01 -0.01 -0.11 0.02 0.03 -0.04 0.02 -0.01 -0.16 0.04 0.03 -0.09 0.04 0.01 -0.15 0.05 -0.01 -0.05 0.02 -0.05 0.06 -0.04 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Gaussian 16 2-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/gas/CONF4/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction bitertanol_RS CONF4 gas Redundant internal coordinates found in file. 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8801,-.3727,-1.4549;1.3002,-.2448,-.7424;2.3637,1.7036,.0844;2.0693,2.5093,1.1432;2.7565,3.7391,-.6281;3.672,-1.9127,.4865;3.567,-.4604,-.0684;2.2272,.2545,.201;2.7083,-2.8852,-.2173;5.1225,-2.3781,.2495;3.3899,-1.9149,2.0011;-.0571,-.1735,-.4963;2.7725,2.4618,-.9608;-.6387,.5952,.5106;-.856,-.9402,-1.3455;2.3232,3.7138,.6635;-2.8494,-.1872,-.1726;-2.0248,.5752,.6619;-2.2339,-.943,-1.1831;-4.3224,-.1946,.0009;-5.1786,-.1652,-1.1099;-4.8965,-.2312,1.2802;-6.5615,-.173,-.9472;-6.2793,-.2363,1.4437;-7.1184,-.2082,.3305;4.3341,.1331,.4372;1.8915,.0851,1.2233;2.8648,-3.8972,.1664;1.663,-2.6194,-.054;2.8877,-2.9184,-1.2958;5.3761,-2.3445,-.8111;5.2533,-3.4035,.6061;5.8331,-1.7423,.7871;3.6523,-2.8873,2.4259;2.3349,-1.7399,2.2286;3.9827,-1.1557,2.5214;3.1449,-.7618,-1.9436;3.0745,2.0356,-1.9028;-.0425,1.2292,1.1529;-.3813,-1.5368,-2.1151;2.1907,4.6019,1.2623;-2.4712,1.1966,1.4297;-2.8409,-1.563,-1.8327;-4.7567,-.1104,-2.1072;-4.2533,-.2792,2.1518;-7.205,-.1411,-1.8195;-6.702,-.2722,2.4417;-8.1949,-.213,.4574; 0.3969729 0.1017115 0.0901781 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. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.06D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.89D-07 NBFU= 685 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 706 705 706 706 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.01138292844 -1091.01138292848 -0.000000000037 -1091.01138293 2 1.086341269497e+03 -6.786219783295e+03 2.484782675446e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 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. 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3.43520 3.46470 3.49377 3.51566 3.52474 3.54145 3.57473 3.59304 3.62861 3.63224 3.64641 3.68066 3.69052 3.71062 3.77212 3.78234 3.78678 3.80354 3.81456 3.81926 3.82697 3.85269 3.86644 3.87543 3.94579 3.97765 3.99654 4.01708 4.03598 4.03881 4.08848 4.14121 4.14837 4.15877 4.17513 4.19685 4.22551 4.25198 4.26938 4.27669 4.33070 4.47078 4.49812 4.64838 4.80485 4.82943 4.86311 5.07645 5.15653 5.18718 5.40490 5.43056 5.47207 5.66680 5.84638 23.58699 23.72736 23.78280 23.79626 23.81554 23.92770 23.94666 23.95169 23.95402 23.95927 23.96632 23.97381 23.97918 23.99545 24.03706 24.07635 24.09479 24.10342 24.17728 24.19298 35.48875 35.53146 35.68789 49.95342 49.98162 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 O O N N 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 -0.168235 0.050330 0.158486 0.048954 -0.123290 0.368275 -0.244146 -0.837996 -0.519034 -0.487223 -0.543348 -0.292810 0.101628 -0.088081 -0.286596 -0.062423 1.084295 -0.419505 -0.476792 1.336045 -0.673545 -0.664955 -0.208962 -0.197350 -0.262687 0.172368 0.170444 0.148337 0.163990 0.142285 0.171160 0.142046 0.140086 0.153031 0.137685 0.153048 0.237868 0.160749 0.175213 0.121625 0.136606 0.128028 0.128076 0.123777 0.124924 0.125629 0.125533 0.126458 -0.00000 -1.1334 -3.4273 0.8540 3.7095 -146.9141 -160.8753 -144.4056 -10.3197 5.3112 6.1937 3.8176 -10.1437 6.3261 -10.3197 5.3112 6.1937 -73.4578 -37.1285 -20.6799 9.9751 -33.6652 26.0243 -12.4704 -10.3407 24.1326 4.3064 -12203.4798 -2903.8279 -1042.1280 -77.5384 112.9924 -185.1570 162.0216 -65.3804 14.6811 -2846.9531 -2196.1187 -646.8430 27.0063 78.5153 -7.9372 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BECERRIL PAULAPLA 2021-07-02T00:00:00.000 0 Wavefunction bitertanol_RS CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0113829 RMSD=3.167e-09 Dipole=-0.4088985,1.3766539,-0.2599838 Quadrupole=3.2569435,-8.435412,5.1784685,7.5766743,-3.4068063,3.9859056 PG=C01 [X(C20H23N3O2)] 0 3.9515077281 0.2192775701 1.4640936456 0 1.3703918056 0.2011452875 0.7448909682 0 2.3825324093 -1.7258173609 -0.1896068565 0 2.0684291158 -2.4626872989 -1.2919504436 0 2.7191950905 -3.8078736537 0.4078209533 0 3.7883641791 1.8706900145 -0.3879643233 0 3.6434048914 0.3929944475 0.0846616068 0 2.285284984 -0.2693367904 -0.2247710049 0 2.8499438541 2.8278485453 0.3690145027 0 5.2504194165 2.2828258833 -0.1248848904 0 3.5090960415 1.9653934776 -1.9001052479 0 0.0121103983 0.1803003725 0.4947804266 0 2.7689622338 -2.5521276632 0.8115646124 0 -0.5881917422 -0.5148220983 -0.5537885707 0 -0.7674163215 0.9194833745 1.385415187 0 2.2889715874 -3.6986283062 -0.8804918308 0 -2.7782734347 0.287433518 0.1716486669 0 -1.972988375 -0.4489957882 -0.7040253976 0 -2.1444800907 0.9685473109 1.2230769493 0 -4.2501548589 0.3442753405 -0.0014810661 0 -5.1088513794 0.2757496839 1.105659012 0 -4.8208505724 0.4678889307 -1.2769574986 0 -6.4907425371 0.3299331772 0.9433202801 0 -6.2027208652 0.5194946776 -1.4402315513 0 -7.0441968097 0.4515982234 -0.3305946414 0 4.395071313 -0.1916824087 -0.4532458384 0 1.956036774 -0.033955256 -1.2360710713 0 3.0342932173 3.8552328331 0.0426828911 0 1.7981863748 2.5999198123 0.1908386023 0 3.028251291 2.7957413751 1.4477065697 0 5.5011863825 2.183078074 0.9323117453 0 5.4093606994 3.3227016208 -0.4233994611 0 5.9446310192 1.6592534592 -0.6970616593 0 3.7982892448 2.9526737951 -2.2697018576 0 2.4502036331 1.8319066461 -2.1373236643 0 4.0822422275 1.2207982134 -2.4619970636 0 3.2261565429 0.6000578697 1.9736804452 0 3.0806143542 -2.187722341 1.7761361121 0 -0.0081408861 -1.1276061573 -1.2304383459 0 -0.2782147665 1.4590087347 2.1874486495 0 2.1337754049 -4.5479086743 -1.5281736366 0 -2.4345443511 -1.0140883206 -1.5056046115 0 -2.7356683394 1.5673234192 1.9062783374 0 -4.6903326926 0.1538036077 2.0984301408 0 -4.175071604 0.5473248655 -2.1442858992 0 -7.1364121065 0.2665878912 1.8122205367 0 -6.6225113289 0.6225720338 -2.4347404323 0 -8.1200100442 0.4925813235 -0.4573225393 Gaussian 16 2-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9515,.2193,1.4641;1.3704,.2011,.7449;2.3825,-1.7258,-.1896;2.0684,-2.4627,-1.2919;2.7192,-3.8079,.4078;3.7884,1.8707,-.388;3.6434,.393,.0847;2.2853,-.2693,-.2248;2.8499,2.8278,.369;5.2504,2.2828,-.1249;3.5091,1.9654,-1.9001;.0121,.1803,.4948;2.769,-2.5521,.8116;-.5882,-.5148,-.5538;-.7674,.9195,1.3854;2.289,-3.6986,-.8805;-2.7783,.2874,.1716;-1.973,-.449,-.704;-2.1445,.9685,1.2231;-4.2502,.3443,-.0015;-5.1089,.2757,1.1057;-4.8209,.4679,-1.277;-6.4907,.3299,.9433;-6.2027,.5195,-1.4402;-7.0442,.4516,-.3306;4.3951,-.1917,-.4532;1.956,-.034,-1.2361;3.0343,3.8552,.0427;1.7982,2.5999,.1908;3.0283,2.7957,1.4477;5.5012,2.1831,.9323;5.4094,3.3227,-.4234;5.9446,1.6593,-.6971;3.7983,2.9527,-2.2697;2.4502,1.8319,-2.1373;4.0822,1.2208,-2.462;3.2262,.6001,1.9737;3.0806,-2.1877,1.7761;-.0081,-1.1276,-1.2304;-.2782,1.459,2.1874;2.1338,-4.5479,-1.5282;-2.4345,-1.0141,-1.5056;-2.7357,1.5673,1.9063;-4.6903,.1538,2.0984;-4.1751,.5473,-2.1443;-7.1364,.2666,1.8122;-6.6225,.6226,-2.4347;-8.12,.4926,-.4573; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/gas/CONF4/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum bitertanol_RS CONF4 gas Redundant internal coordinates found in file. (old form). 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 16 16 14 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 713 A 688 A 688 1084 713 90 90 2124.1369742350 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0525188113 0.000000 2.679504 0.000000 2.996632 2.368734 0.000000 4.281904 3.425198 1.362644 0.000000 4.341918 4.243244 2.192081 2.263238 0.000000 2.486744 3.149179 3.866597 4.749055 5.832879 0.000000 1.424057 2.374720 2.480804 3.539849 4.313454 1.558195 0.000000 2.422252 1.413728 1.460147 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8801,-.3727,-1.4549;1.3002,-.2448,-.7424;2.3637,1.7036,.0844;2.0693,2.5093,1.1432;2.7565,3.7391,-.6281;3.672,-1.9127,.4865;3.567,-.4604,-.0684;2.2272,.2545,.201;2.7083,-2.8852,-.2173;5.1225,-2.3781,.2495;3.3899,-1.9149,2.0011;-.0571,-.1735,-.4963;2.7725,2.4618,-.9608;-.6387,.5952,.5106;-.856,-.9402,-1.3455;2.3232,3.7138,.6635;-2.8494,-.1872,-.1726;-2.0248,.5752,.6619;-2.2339,-.943,-1.1831;-4.3224,-.1946,.0009;-5.1786,-.1652,-1.1099;-4.8965,-.2312,1.2802;-6.5615,-.173,-.9472;-6.2793,-.2363,1.4437;-7.1184,-.2082,.3305;4.3341,.1331,.4372;1.8915,.0851,1.2233;2.8648,-3.8972,.1664;1.663,-2.6194,-.054;2.8877,-2.9184,-1.2958;5.3761,-2.3445,-.8111;5.2533,-3.4035,.6061;5.8331,-1.7423,.7871;3.6523,-2.8873,2.4259;2.3349,-1.7399,2.2286;3.9827,-1.1557,2.5214;3.1449,-.7618,-1.9436;3.0745,2.0356,-1.9028;-.0425,1.2292,1.1529;-.3813,-1.5368,-2.1151;2.1907,4.6019,1.2623;-2.4712,1.1966,1.4297;-2.8409,-1.563,-1.8327;-4.7567,-.1104,-2.1072;-4.2533,-.2792,2.1518;-7.205,-.1411,-1.8195;-6.702,-.2722,2.4417;-8.1949,-.213,.4574; 0.3969729 0.1017115 0.0901781 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. One-electron integral symmetry used in STVInt NBasis= 688 RedAO= T EigKep= 1.06D-06 NBF= 688 NBsUse= 685 1.00D-06 EigRej= 6.89D-07 NBFU= 685 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 706 705 706 706 706 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.01138292844 -1091.01138293 1 1.086341269367e+03 -6.786219782929e+03 2.484782675210e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839220472 LenY= 1838711390 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. 1 Singlet-A 4.7176 262.81 0.1823 0.000 88 91 0.21819 90 91 -0.40431 90 92 0.51824 -1090.83801515 2 Singlet-A 4.7475 261.16 0.4252 0.000 88 91 0.14976 90 91 0.56570 90 92 0.37540 3 Singlet-A 4.8756 254.30 0.0023 0.000 89 91 0.36898 90 93 0.58077 4 Singlet-A 5.2156 237.72 0.0017 0.000 90 94 0.69289 5 Singlet-A 5.4464 227.65 0.0071 0.000 89 91 -0.17054 90 93 0.13038 90 95 0.62079 90 96 -0.20839 6 Singlet-A 5.5429 223.68 0.0293 0.000 86 93 -0.11590 87 93 0.22696 88 91 0.11885 89 91 0.49111 90 93 -0.32537 90 95 0.20636 7 Singlet-A 5.6805 218.26 0.0037 0.000 86 91 -0.15262 87 91 0.42244 90 96 0.19097 90 97 -0.39364 90 98 0.28852 8 Singlet-A 5.7023 217.43 0.0290 0.000 86 92 0.14249 87 92 -0.28191 88 91 0.47274 89 92 0.16501 90 92 -0.20530 90 96 0.25906 9 Singlet-A 5.7113 217.09 0.0087 0.000 87 91 -0.18194 87 92 0.15751 88 91 -0.19937 90 95 0.19701 90 96 0.54859 90 98 -0.13770 10 Singlet-A 5.7232 216.64 0.0041 0.000 89 92 0.67472 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1.09824 1.10638 1.11339 1.11668 1.12688 1.13948 1.14396 1.15470 1.15599 1.16195 1.16516 1.17001 1.18334 1.19762 1.20184 1.21283 1.23591 1.25785 1.29419 1.29791 1.29989 1.31143 1.31730 1.32287 1.33509 1.34314 1.35870 1.37061 1.37792 1.38439 1.39042 1.41476 1.44511 1.44562 1.45751 1.46580 1.47032 1.47846 1.48456 1.48718 1.49816 1.50000 1.50618 1.51130 1.51981 1.52099 1.53287 1.53931 1.54200 1.54666 1.55571 1.55913 1.56478 1.57330 1.57642 1.58141 1.58564 1.59834 1.60516 1.60812 1.61340 1.62771 1.63178 1.63858 1.65145 1.65430 1.65864 1.65977 1.67361 1.67594 1.68069 1.69349 1.69919 1.70893 1.71505 1.72210 1.73631 1.73803 1.74583 1.74710 1.75300 1.75501 1.76287 1.77155 1.77344 1.77650 1.78221 1.78860 1.79418 1.79670 1.80360 1.81465 1.82549 1.83124 1.84406 1.84727 1.84827 1.85537 1.86952 1.89574 1.89868 1.91026 1.91814 1.92132 1.93184 1.93596 1.94158 1.94485 1.95459 1.95619 1.97037 1.97494 1.98358 1.98880 1.99487 2.00387 2.01013 2.02142 2.02245 2.03456 2.04498 2.05311 2.05766 2.06883 2.07779 2.08519 2.09057 2.09973 2.10707 2.12009 2.13849 2.14510 2.15427 2.18117 2.19366 2.20754 2.21424 2.22770 2.23764 2.23891 2.24193 2.27550 2.30293 2.30808 2.32597 2.33705 2.34430 2.35174 2.37016 2.38442 2.39006 2.39296 2.40854 2.41466 2.41976 2.42802 2.43340 2.43531 2.43559 2.44568 2.44758 2.46596 2.48110 2.50200 2.51922 2.52431 2.53191 2.54265 2.55087 2.55549 2.57447 2.58826 2.59260 2.59694 2.60982 2.61658 2.62909 2.64236 2.64663 2.66434 2.66731 2.67220 2.67444 2.67823 2.69105 2.69458 2.69986 2.70154 2.71561 2.72216 2.72471 2.72547 2.73195 2.74149 2.75392 2.76710 2.76845 2.77530 2.77997 2.78487 2.80141 2.80520 2.81367 2.81503 2.82361 2.82869 2.83953 2.84937 2.85694 2.86049 2.87124 2.87532 2.87953 2.90695 2.91846 2.93025 2.93487 2.94070 2.94398 2.94871 2.96320 2.97706 2.99541 3.00726 3.01694 3.03566 3.03699 3.04651 3.06793 3.08641 3.08876 3.09789 3.11441 3.12949 3.14972 3.15876 3.18206 3.19710 3.20845 3.21640 3.22912 3.23616 3.24905 3.26529 3.27028 3.31923 3.32676 3.36251 3.37897 3.39044 3.43520 3.46470 3.49377 3.51566 3.52474 3.54145 3.57473 3.59304 3.62861 3.63224 3.64641 3.68066 3.69052 3.71062 3.77212 3.78234 3.78678 3.80354 3.81456 3.81926 3.82697 3.85269 3.86644 3.87543 3.94579 3.97765 3.99654 4.01708 4.03598 4.03881 4.08848 4.14121 4.14837 4.15877 4.17513 4.19685 4.22551 4.25198 4.26938 4.27669 4.33070 4.47078 4.49812 4.64838 4.80485 4.82943 4.86311 5.07645 5.15653 5.18718 5.40490 5.43056 5.47207 5.66680 5.84638 23.58699 23.72736 23.78280 23.79626 23.81554 23.92770 23.94666 23.95169 23.95402 23.95927 23.96632 23.97381 23.97918 23.99545 24.03706 24.07635 24.09479 24.10342 24.17728 24.19298 35.48875 35.53146 35.68789 49.95342 49.98162 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 O O N N 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 -0.168235 0.050330 0.158486 0.048954 -0.123290 0.368275 -0.244146 -0.837996 -0.519034 -0.487223 -0.543348 -0.292810 0.101628 -0.088081 -0.286596 -0.062423 1.084294 -0.419505 -0.476792 1.336045 -0.673545 -0.664955 -0.208962 -0.197350 -0.262686 0.172368 0.170444 0.148337 0.163990 0.142285 0.171160 0.142046 0.140086 0.153031 0.137685 0.153048 0.237868 0.160749 0.175213 0.121625 0.136606 0.128028 0.128076 0.123777 0.124924 0.125629 0.125532 0.126458 -0.00000 -1.1334 -3.4273 0.8540 3.7095 -146.9141 -160.8753 -144.4056 -10.3197 5.3112 6.1937 3.8176 -10.1437 6.3261 -10.3197 5.3112 6.1937 -73.4581 -37.1285 -20.6799 9.9751 -33.6652 26.0243 -12.4705 -10.3407 24.1326 4.3064 -12203.4779 -2903.8279 -1042.1280 -77.5383 112.9924 -185.1571 162.0216 -65.3804 14.6811 -2846.9531 -2196.1187 -646.8430 27.0063 78.5153 -7.9372 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BECERRIL PAULAPLA 2021-07-02T00:00:00.000 0 Electronic spectrum bitertanol_RSCONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0113829 RMSD=6.252e-09 PG=C01 [X(C20H23N3O2)] 0 3.9515077281 0.2192775701 1.4640936456 0 1.3703918056 0.2011452875 0.7448909682 0 2.3825324093 -1.7258173609 -0.1896068565 0 2.0684291158 -2.4626872989 -1.2919504436 0 2.7191950905 -3.8078736537 0.4078209533 0 3.7883641791 1.8706900145 -0.3879643233 0 3.6434048914 0.3929944475 0.0846616068 0 2.285284984 -0.2693367904 -0.2247710049 0 2.8499438541 2.8278485453 0.3690145027 0 5.2504194165 2.2828258833 -0.1248848904 0 3.5090960415 1.9653934776 -1.9001052479 0 0.0121103983 0.1803003725 0.4947804266 0 2.7689622338 -2.5521276632 0.8115646124 0 -0.5881917422 -0.5148220983 -0.5537885707 0 -0.7674163215 0.9194833745 1.385415187 0 2.2889715874 -3.6986283062 -0.8804918308 0 -2.7782734347 0.287433518 0.1716486669 0 -1.972988375 -0.4489957882 -0.7040253976 0 -2.1444800907 0.9685473109 1.2230769493 0 -4.2501548589 0.3442753405 -0.0014810661 0 -5.1088513794 0.2757496839 1.105659012 0 -4.8208505724 0.4678889307 -1.2769574986 0 -6.4907425371 0.3299331772 0.9433202801 0 -6.2027208652 0.5194946776 -1.4402315513 0 -7.0441968097 0.4515982234 -0.3305946414 0 4.395071313 -0.1916824087 -0.4532458384 0 1.956036774 -0.033955256 -1.2360710713 0 3.0342932173 3.8552328331 0.0426828911 0 1.7981863748 2.5999198123 0.1908386023 0 3.028251291 2.7957413751 1.4477065697 0 5.5011863825 2.183078074 0.9323117453 0 5.4093606994 3.3227016208 -0.4233994611 0 5.9446310192 1.6592534592 -0.6970616593 0 3.7982892448 2.9526737951 -2.2697018576 0 2.4502036331 1.8319066461 -2.1373236643 0 4.0822422275 1.2207982134 -2.4619970636 0 3.2261565429 0.6000578697 1.9736804452 0 3.0806143542 -2.187722341 1.7761361121 0 -0.0081408861 -1.1276061573 -1.2304383459 0 -0.2782147665 1.4590087347 2.1874486495 0 2.1337754049 -4.5479086743 -1.5281736366 0 -2.4345443511 -1.0140883206 -1.5056046115 0 -2.7356683394 1.5673234192 1.9062783374 0 -4.6903326926 0.1538036077 2.0984301408 0 -4.175071604 0.5473248655 -2.1442858992 0 -7.1364121065 0.2665878912 1.8122205367 0 -6.6225113289 0.6225720338 -2.4347404323 0 -8.1200100442 0.4925813235 -0.4573225393 Gaussian 16 2-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C20H23N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 314.2328999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9515,.2193,1.4641;1.3704,.2011,.7449;2.3825,-1.7258,-.1896;2.0684,-2.4627,-1.2919;2.7192,-3.8079,.4078;3.7884,1.8707,-.388;3.6434,.393,.0847;2.2853,-.2693,-.2248;2.8499,2.8278,.369;5.2504,2.2828,-.1249;3.5091,1.9654,-1.9001;.0121,.1803,.4948;2.769,-2.5521,.8116;-.5882,-.5148,-.5538;-.7674,.9195,1.3854;2.289,-3.6986,-.8805;-2.7783,.2874,.1716;-1.973,-.449,-.704;-2.1445,.9685,1.2231;-4.2502,.3443,-.0015;-5.1089,.2757,1.1057;-4.8209,.4679,-1.277;-6.4907,.3299,.9433;-6.2027,.5195,-1.4402;-7.0442,.4516,-.3306;4.3951,-.1917,-.4532;1.956,-.034,-1.2361;3.0343,3.8552,.0427;1.7982,2.5999,.1908;3.0283,2.7957,1.4477;5.5012,2.1831,.9323;5.4094,3.3227,-.4234;5.9446,1.6593,-.6971;3.7983,2.9527,-2.2697;2.4502,1.8319,-2.1373;4.0822,1.2208,-2.462;3.2262,.6001,1.9737;3.0806,-2.1877,1.7761;-.0081,-1.1276,-1.2304;-.2782,1.459,2.1874;2.1338,-4.5479,-1.5282;-2.4345,-1.0141,-1.5056;-2.7357,1.5673,1.9063;-4.6903,.1538,2.0984;-4.1751,.5473,-2.1443;-7.1364,.2666,1.8122;-6.6225,.6226,-2.4347;-8.12,.4926,-.4573; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bitertanol_RS/gas/CONF4/opt-b #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point bitertanol_RS CONF4 gas Redundant internal coordinates found in file. (old form). 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 16 16 14 14 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 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 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 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;3;4;5;1;2;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8801,-.3727,-1.4549;1.3002,-.2448,-.7424;2.3637,1.7036,.0844;2.0693,2.5093,1.1432;2.7565,3.7391,-.6281;3.672,-1.9127,.4865;3.567,-.4604,-.0684;2.2272,.2545,.201;2.7083,-2.8852,-.2173;5.1225,-2.3781,.2495;3.3899,-1.9149,2.0011;-.0571,-.1735,-.4963;2.7725,2.4618,-.9608;-.6387,.5952,.5106;-.856,-.9402,-1.3455;2.3232,3.7138,.6635;-2.8494,-.1872,-.1726;-2.0248,.5752,.6619;-2.2339,-.943,-1.1831;-4.3224,-.1946,.0009;-5.1786,-.1652,-1.1099;-4.8965,-.2312,1.2802;-6.5615,-.173,-.9472;-6.2793,-.2363,1.4437;-7.1184,-.2082,.3305;4.3341,.1331,.4372;1.8915,.0851,1.2233;2.8648,-3.8972,.1664;1.663,-2.6194,-.054;2.8877,-2.9184,-1.2958;5.3761,-2.3445,-.8111;5.2533,-3.4035,.6061;5.8331,-1.7423,.7871;3.6523,-2.8873,2.4259;2.3349,-1.7399,2.2286;3.9827,-1.1557,2.5214;3.1449,-.7618,-1.9436;3.0745,2.0356,-1.9028;-.0425,1.2292,1.1529;-.3813,-1.5368,-2.1151;2.1907,4.6019,1.2623;-2.4712,1.1966,1.4297;-2.8409,-1.563,-1.8327;-4.7567,-.1104,-2.1072;-4.2533,-.2792,2.1518;-7.205,-.1411,-1.8195;-6.702,-.2722,2.4417;-8.1949,-.213,.4574; 0.3969729 0.1017115 0.0901781 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. One-electron integral symmetry used in STVInt NBasis= 1182 RedAO= T EigKep= 1.21D-06 NBF= 1182 NBsUse= 1177 1.00D-06 EigRej= 8.89D-07 NBFU= 1177 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1288 1282 1282 1282 1288 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -1091.01790101947 -1091.08577351993 -0.067872500457 -1091.08575620435 0.000017315586 -1091.08604298804 -0.000286783691 -1091.08609187752 -0.000048889479 -1091.08609954073 -0.000007663217 -1091.08610010792 -0.000000567189 -1091.08610016976 -0.000000061835 -1091.08610017460 -0.000000004849 -1091.08610017505 -0.000000000442 -1091.08610017508 -0.000000000038 -1091.08610017516 -0.000000000078 -1091.08610018 12 1.085989939624e+03 -6.786288893003e+03 2.485128397780e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1836679504 LenY= 1834903948 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. 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0.80837 0.80890 0.81245 0.81670 0.82259 0.82630 0.83077 0.83489 0.83859 0.83980 0.84364 0.85046 0.85251 0.85439 0.86193 0.86558 0.86728 0.87413 0.87857 0.88248 0.88418 0.88876 0.89607 0.90087 0.90636 0.91523 0.91999 0.92527 0.92917 0.93682 0.93872 0.94056 0.95041 0.95824 0.96324 0.97377 0.98173 0.98556 0.99153 0.99941 0.99982 1.00286 1.00829 1.01068 1.02070 1.02507 1.02804 1.03204 1.03359 1.03578 1.04245 1.04474 1.05023 1.05697 1.06135 1.06636 1.07307 1.07531 1.08258 1.08809 1.08940 1.09668 1.10184 1.10656 1.11366 1.11411 1.11679 1.12341 1.12740 1.13037 1.13220 1.13906 1.14793 1.15183 1.15266 1.15782 1.16341 1.16637 1.16999 1.17306 1.17447 1.17822 1.18315 1.18885 1.19148 1.19560 1.19838 1.20066 1.20567 1.21135 1.21207 1.21601 1.21828 1.22407 1.22899 1.23417 1.23829 1.24001 1.24621 1.25357 1.25883 1.26110 1.26513 1.26898 1.27064 1.27448 1.28253 1.28435 1.28712 1.28943 1.29137 1.29422 1.30229 1.30792 1.30935 1.31315 1.31700 1.32144 1.32512 1.33133 1.33611 1.34144 1.34269 1.34957 1.35169 1.35661 1.36129 1.36605 1.37069 1.37145 1.37390 1.37819 1.37969 1.38780 1.39331 1.39787 1.40189 1.40442 1.40677 1.41149 1.41640 1.42206 1.42333 1.42990 1.43841 1.44119 1.44514 1.44791 1.45369 1.46110 1.46227 1.46701 1.47306 1.47828 1.48440 1.49316 1.49437 1.49828 1.50158 1.50676 1.51229 1.51891 1.52198 1.52647 1.52871 1.53453 1.53984 1.54399 1.54994 1.55294 1.55458 1.56062 1.57005 1.57358 1.57639 1.58007 1.58434 1.59744 1.60003 1.60392 1.60668 1.61756 1.62179 1.62556 1.63731 1.64231 1.65070 1.65279 1.65881 1.66364 1.67576 1.67845 1.68230 1.69325 1.70153 1.70483 1.71352 1.72063 1.72472 1.72921 1.73824 1.74766 1.75417 1.76604 1.77444 1.77932 1.78323 1.78755 1.81275 1.81914 1.82566 1.82980 1.83869 1.84209 1.84951 1.85164 1.86835 1.87290 1.87628 1.87988 1.88479 1.90241 1.90361 1.90665 1.92162 1.92599 1.93308 1.94790 1.95328 1.96022 1.96901 1.97681 1.97899 1.98777 1.99189 2.01399 2.01704 2.02298 2.02423 2.02747 2.03971 2.04672 2.05724 2.06508 2.07045 2.07986 2.08288 2.09246 2.10124 2.11550 2.12587 2.12808 2.13354 2.13747 2.14513 2.15019 2.15810 2.15870 2.16421 2.17020 2.17860 2.18430 2.19031 2.19527 2.20823 2.22165 2.23451 2.23999 2.24478 2.24936 2.25852 2.27414 2.29847 2.31699 2.33047 2.33497 2.34348 2.34602 2.35461 2.36242 2.36765 2.38942 2.40290 2.41220 2.41889 2.43184 2.44185 2.44965 2.45221 2.46858 2.47999 2.48357 2.48919 2.49442 2.50620 2.50795 2.52426 2.54146 2.54319 2.56022 2.56713 2.58562 2.59378 2.60967 2.63180 2.63372 2.63813 2.64312 2.67180 2.68248 2.68701 2.70259 2.71156 2.71874 2.73659 2.74671 2.75070 2.76997 2.78248 2.78657 2.79110 2.79403 2.79972 2.80692 2.81584 2.81793 2.82354 2.82724 2.83146 2.84890 2.85486 2.86295 2.86653 2.86944 2.87390 2.88094 2.88605 2.89260 2.89681 2.90066 2.90264 2.90518 2.90764 2.92023 2.92434 2.92706 2.94213 2.94801 2.95270 2.95665 2.96393 2.96606 2.97057 2.97841 2.98425 2.98838 2.99064 3.00137 3.00674 3.00944 3.01532 3.02189 3.03727 3.04263 3.05407 3.06146 3.06618 3.07458 3.07924 3.08137 3.09648 3.09669 3.10959 3.12006 3.12365 3.12709 3.13245 3.14290 3.15045 3.15742 3.15895 3.16168 3.17076 3.17691 3.18425 3.19117 3.19961 3.20158 3.20646 3.21453 3.22912 3.23153 3.24330 3.25449 3.25743 3.25881 3.26273 3.26749 3.27490 3.27696 3.28280 3.28556 3.29173 3.29975 3.30311 3.30778 3.31808 3.32757 3.33900 3.34204 3.34965 3.35169 3.35521 3.36101 3.36325 3.37602 3.37989 3.38383 3.39036 3.39549 3.39989 3.40906 3.41195 3.41374 3.42771 3.43374 3.43913 3.44535 3.45301 3.45846 3.46710 3.47186 3.47808 3.48979 3.49430 3.51039 3.51652 3.52415 3.52992 3.53402 3.55029 3.55973 3.56345 3.57558 3.57878 3.58941 3.59836 3.60966 3.61174 3.62596 3.63342 3.63635 3.64432 3.65818 3.66761 3.67369 3.68846 3.69007 3.70399 3.71222 3.71545 3.72565 3.73380 3.74525 3.75336 3.75878 3.76790 3.77709 3.78570 3.79437 3.79924 3.80367 3.81302 3.82711 3.83146 3.84758 3.85395 3.85941 3.86567 3.86911 3.88022 3.88537 3.89362 3.90742 3.91381 3.94226 3.94581 3.94928 3.95425 3.95970 3.96248 3.97577 3.98987 3.99239 3.99585 4.02094 4.02270 4.04381 4.05304 4.05723 4.06064 4.07153 4.08114 4.08787 4.10568 4.11245 4.12774 4.15799 4.16003 4.16884 4.17184 4.18284 4.19466 4.19682 4.20648 4.21769 4.22987 4.23371 4.23516 4.24369 4.26423 4.27456 4.28241 4.29918 4.30449 4.31280 4.31844 4.32601 4.33169 4.33879 4.34116 4.34820 4.35014 4.35297 4.36245 4.36563 4.36890 4.37330 4.38072 4.38843 4.39554 4.40225 4.40634 4.41594 4.42786 4.43755 4.44189 4.44450 4.45448 4.45677 4.46783 4.47178 4.47568 4.48463 4.49060 4.49508 4.50935 4.51958 4.53087 4.53554 4.54257 4.55147 4.55484 4.56246 4.57076 4.58039 4.58825 4.59442 4.60986 4.61596 4.61927 4.62816 4.63019 4.63793 4.64596 4.65636 4.66101 4.67931 4.68358 4.71869 4.72251 4.73093 4.73928 4.75158 4.76129 4.77638 4.79184 4.80359 4.80866 4.81537 4.84364 4.84618 4.85340 4.85963 4.87052 4.88246 4.89215 4.89832 4.92534 4.92903 4.94414 4.97102 4.97779 4.98323 5.00031 5.01606 5.02118 5.03592 5.08430 5.10923 5.11695 5.16771 5.21877 5.22454 5.26968 5.28231 5.29265 5.30309 5.35934 5.36443 5.38101 5.39601 5.40753 5.44065 5.45889 5.46785 5.48068 5.48716 5.50269 5.53943 5.55162 5.57930 5.61864 5.67491 5.69891 5.72316 5.75036 5.76453 5.79216 5.82172 5.83792 5.84710 5.85426 5.86234 5.86929 5.90491 5.92454 5.92691 5.93179 5.94383 5.95249 5.95487 5.96286 5.99541 6.01031 6.04236 6.07084 6.09647 6.11827 6.15870 6.17420 6.25489 6.26387 6.39512 6.45014 6.52807 6.61350 6.64166 6.68043 6.69927 6.85770 7.08348 7.08900 7.10182 7.14929 7.15110 7.15847 7.17242 7.17960 7.18679 7.18963 7.20385 7.22501 7.22996 7.24290 7.25402 7.27360 7.29043 7.29147 7.30345 7.32070 7.32758 7.33243 7.33994 7.34937 7.35201 7.35595 7.36624 7.37406 7.38350 7.41239 7.42808 7.44010 7.44250 7.45044 7.45163 7.45624 7.46729 7.47970 7.49690 7.53080 7.54839 7.55176 7.56542 7.57766 7.59066 7.60567 7.61654 7.62930 7.64667 7.65364 7.67679 7.68805 7.70773 7.75874 7.77079 7.80203 7.81908 7.85293 7.86282 7.86902 7.88905 7.89828 7.91507 7.94394 7.95178 7.97513 7.97754 7.98200 7.98362 7.99573 8.00557 8.00675 8.01700 8.03426 8.05533 8.07303 8.11106 8.15993 8.20250 8.21210 8.24452 8.25528 8.28434 8.30751 8.33388 8.34292 8.36758 8.42247 8.44379 8.46668 8.49482 8.50935 8.52934 8.61069 8.67633 8.72803 8.77783 8.86786 8.90158 9.37483 9.38781 10.19391 10.45031 10.49895 10.53702 10.57639 10.58081 10.67566 10.70338 10.78779 10.91847 11.03032 11.10618 11.30697 11.48639 12.29297 14.44940 14.49648 14.52200 14.54842 14.57541 14.63520 14.88175 15.06758 15.09226 15.16202 23.96741 24.16391 24.28711 24.39867 24.40458 24.41169 24.48639 24.52697 24.93971 24.94402 24.97182 24.98527 25.03180 25.14870 25.33250 25.37808 25.40479 25.43100 25.76192 25.81543 36.19556 36.23360 36.34359 50.26848 50.35467 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 O O N N 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 -0.663972 -0.539001 -0.430783 -0.510227 -0.884641 -0.447606 0.496412 0.544614 -0.460568 -0.251999 -0.423893 0.389277 0.463623 -0.498783 -0.361940 0.516495 0.464405 -0.348836 -0.172986 1.071178 -0.355441 -0.337519 -0.334119 -0.345683 -0.279275 0.131726 0.209113 0.143950 0.210050 0.149090 0.158661 0.147485 0.144358 0.146314 0.172796 0.148138 0.256654 0.216816 0.195136 0.137571 0.180218 0.141363 0.141417 0.137119 0.138683 0.130981 0.131335 0.132294 -0.00000 -0.9961 -3.3720 0.7689 3.5992 -146.7719 -160.3582 -144.3053 -10.1494 4.9437 5.9200 3.7066 -9.8797 6.1732 -10.1494 4.9437 5.9200 -63.9440 -35.8421 -20.7354 9.4651 -32.4756 24.1999 -10.2926 -9.8100 23.4558 4.1777 -12229.4675 -2896.6436 -1043.3249 -74.9845 104.4979 -179.2160 158.6438 -65.3969 13.6293 -2836.7568 -2199.4167 -646.1818 25.1550 75.8545 -7.5627 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BECERRIL PAULAPLA 2021-07-02T00:00:00.000 0 Single Point bitertanol_RS CONF4 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1091.0861002 RMSD=6.276e-09 Dipole=-0.3555416,1.3516139,-0.2277575 Quadrupole=3.1668524,-8.2099615,5.0431091,7.4432687,-3.1461653,3.7939181 PG=C01 [X(C20H23N3O2)] 0 3.9515077281 0.2192775701 1.4640936456 0 1.3703918056 0.2011452875 0.7448909682 0 2.3825324093 -1.7258173609 -0.1896068565 0 2.0684291158 -2.4626872989 -1.2919504436 0 2.7191950905 -3.8078736537 0.4078209533 0 3.7883641791 1.8706900145 -0.3879643233 0 3.6434048914 0.3929944475 0.0846616068 0 2.285284984 -0.2693367904 -0.2247710049 0 2.8499438541 2.8278485453 0.3690145027 0 5.2504194165 2.2828258833 -0.1248848904 0 3.5090960415 1.9653934776 -1.9001052479 0 0.0121103983 0.1803003725 0.4947804266 0 2.7689622338 -2.5521276632 0.8115646124 0 -0.5881917422 -0.5148220983 -0.5537885707 0 -0.7674163215 0.9194833745 1.385415187 0 2.2889715874 -3.6986283062 -0.8804918308 0 -2.7782734347 0.287433518 0.1716486669 0 -1.972988375 -0.4489957882 -0.7040253976 0 -2.1444800907 0.9685473109 1.2230769493 0 -4.2501548589 0.3442753405 -0.0014810661 0 -5.1088513794 0.2757496839 1.105659012 0 -4.8208505724 0.4678889307 -1.2769574986 0 -6.4907425371 0.3299331772 0.9433202801 0 -6.2027208652 0.5194946776 -1.4402315513 0 -7.0441968097 0.4515982234 -0.3305946414 0 4.395071313 -0.1916824087 -0.4532458384 0 1.956036774 -0.033955256 -1.2360710713 0 3.0342932173 3.8552328331 0.0426828911 0 1.7981863748 2.5999198123 0.1908386023 0 3.028251291 2.7957413751 1.4477065697 0 5.5011863825 2.183078074 0.9323117453 0 5.4093606994 3.3227016208 -0.4233994611 0 5.9446310192 1.6592534592 -0.6970616593 0 3.7982892448 2.9526737951 -2.2697018576 0 2.4502036331 1.8319066461 -2.1373236643 0 4.0822422275 1.2207982134 -2.4619970636 0 3.2261565429 0.6000578697 1.9736804452 0 3.0806143542 -2.187722341 1.7761361121 0 -0.0081408861 -1.1276061573 -1.2304383459 0 -0.2782147665 1.4590087347 2.1874486495 0 2.1337754049 -4.5479086743 -1.5281736366 0 -2.4345443511 -1.0140883206 -1.5056046115 0 -2.7356683394 1.5673234192 1.9062783374 0 -4.6903326926 0.1538036077 2.0984301408 0 -4.175071604 0.5473248655 -2.1442858992 0 -7.1364121065 0.2665878912 1.8122205367 0 -6.6225113289 0.6225720338 -2.4347404323 0 -8.1200100442 0.4925813235 -0.4573225393