Gaussian 16 GINC-BELVIS26 APULGAR Optimization enoxystrobin CONF35 water EM64L-G16RevC.01 29-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 105 105 756 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C22H22ClNO4)] C1[X(C22H22ClNO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 377.6926999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.2932,2.1796,2.1836;-2.046,.4158,-2.026;-4.2987,-1.9813,-1.616;-.742,-1.3636,1.3147;-2.4714,-3.2282,-1.9116;-.9906,.8876,-1.3021;-3.6249,.6796,-.1529;-3.322,-.531,.4855;-3.2457,1.0074,-1.575;-4.3584,1.6425,.5367;-3.7604,-.7272,1.7964;-2.5428,-1.6188,-.1523;-4.7983,1.4301,1.8334;-4.494,.2363,2.4698;-3.0639,-2.3584,-1.3017;-1.3292,-1.982,.3003;3.6441,.8423,-.1225;.1128,.2839,-1.5439;2.4996,.3775,-.9013;1.2336,.7932,-.7646;3.5226,1.6514,1.0118;4.9266,.4521,-.5148;.3185,-.8312,-2.5171;4.6366,2.0635,1.7196;6.053,.8593,.1818;5.8976,1.6655,1.2972;-4.9132,-2.6098,-2.7396;.5346,-1.8655,1.7001;-4.0107,.6473,-2.266;-3.1977,2.0944,-1.6928;-4.5829,2.583,.0467;-3.5328,-1.6642,2.2894;-5.3672,2.1957,2.3445;-4.8242,.054,3.4841;-.7845,-2.8028,-.1594;2.7353,-.3686,-1.653;.976,1.5601,-.0423;2.548,1.9619,1.3644;5.0484,-.181,-1.3851;.8698,-.4707,-3.3881;.9154,-1.6246,-2.0684;-.61,-1.2678,-2.871;4.521,2.6852,2.597;7.0363,.5476,-.143;-4.3425,-2.4449,-3.6535;-5.8906,-2.1472,-2.8424;-5.0395,-3.6805,-2.5796;.4598,-2.8933,2.0589;.8928,-1.2318,2.507;1.244,-1.8219,.8723; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3605255/Gau-5621.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3605255/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 enoxystrobin CONF35 water 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 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7314 1.3641 1.4116 1.3287 1.4265 1.3252 1.4249 1.2164 1.2809 1.4017 1.5079 1.3932 1.3961 1.4824 1.0919 1.0944 1.3857 1.0839 1.3856 1.083 1.4628 1.3452 1.3866 1.0821 1.0821 1.0871 1.4603 1.3986 1.3967 1.457 1.4942 1.3395 1.085 1.0845 1.3827 1.0819 1.3856 1.0831 1.092 1.0896 1.0854 1.3881 1.0815 1.385 1.0814 1.0899 1.0862 1.0899 1.0912 1.0867 1.0911 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 110.0622 117.4929 116.0816 113.784 124.263 119.0293 116.6777 118.7632 123.4653 117.768 115.0796 104.7759 110.1601 110.4229 109.1765 106.8659 121.6271 119.0124 119.3589 121.6586 118.8868 119.4468 121.4552 121.8439 116.6991 119.4627 120.0246 120.5107 119.4548 119.9962 120.549 122.4771 111.9324 125.5871 122.0937 117.0032 120.903 123.2677 118.7467 117.9818 113.3836 126.3934 120.2215 125.9829 114.7124 119.3038 124.3277 114.8825 120.7893 121.1705 120.5701 118.2559 121.5425 119.4914 118.9658 110.0393 110.5226 113.2499 107.0026 107.7352 108.0548 119.3823 120.0309 120.5858 118.996 120.232 120.7719 119.4241 119.6515 120.9237 111.6054 105.9337 111.5361 109.1092 109.4127 109.1429 111.0593 106.8999 111.2983 109.1335 109.3706 109.01 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 24 172.2458 -63.7587 174.7824 60.1702 -1.8625 178.7783 -59.7732 -178.4092 62.9518 179.155 -0.9875 -63.3304 177.7181 58.7819 -179.9014 0.5377 -178.3087 2.3996 -0.3692 -179.6609 -31.4255 86.9166 -155.8719 150.5908 -91.0671 26.1444 -0.2317 179.3168 177.8625 -2.589 0.6417 179.6248 179.974 -1.043 -66.3048 114.1888 114.3968 -65.1095 0.5752 -179.9418 -178.9717 0.5113 -0.3039 179.7106 -179.2814 0.7331 -3.4993 177.1654 176.0313 -3.304 -2.0956 178.0524 178.3758 -1.4762 -0.3047 179.6807 -179.7851 0.2003 9.7899 -170.5458 -170.9364 8.7279 179.8016 0.5005 0.5228 -178.7784 179.9987 0.2032 -0.689 179.5155 -175.7944 3.9695 3.7966 -176.4395 107.4319 -134.6059 -13.2063 -72.1017 45.8605 167.2601 -178.6801 1.5692 1.6696 -178.0812 -0.0738 -179.714 179.2431 -0.3971 0.3989 -179.7593 -179.8045 0.0373 -179.9404 -0.2336 -0.3022 179.4046 179.7801 0.0739 -0.0609 -179.7671 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 784 A 756 A 1201 784 2683.2041156304 50 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= 756 RedAO= T EigKep= 1.01D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.41D-07 NBFU= 751 Berny optimization. local minimum Step number 48 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00003 0.00017 0.00117 0.00302 0.00427 0.00556 0.00870 0.01204 0.01503 0.01622 0.01749 0.01795 0.01939 0.01966 0.01995 0.02136 0.02182 0.02203 0.02214 0.02218 0.02227 0.02242 0.02245 0.02261 0.02265 0.02272 0.02274 0.02284 0.02284 0.02309 0.02500 0.02724 0.02795 0.03173 0.03359 0.03626 0.05183 0.05991 0.06699 0.07005 0.07262 0.07624 0.09746 0.10201 0.10277 0.10720 0.10751 0.12236 0.14190 0.14812 0.15066 0.15746 0.15772 0.15875 0.15923 0.15966 0.15985 0.15997 0.15998 0.16000 0.16005 0.16006 0.16021 0.16028 0.16030 0.16063 0.16126 0.16249 0.16548 0.19724 0.21415 0.21584 0.21997 0.22185 0.22474 0.22715 0.22929 0.23287 0.23967 0.24391 0.24529 0.24816 0.24983 0.25065 0.25307 0.25518 0.26628 0.26962 0.27761 0.28428 0.29916 0.30590 0.32082 0.32662 0.33334 0.34346 0.34584 0.34599 0.34727 0.34767 0.34789 0.34821 0.34902 0.35081 0.35194 0.35222 0.35295 0.35408 0.35523 0.35541 0.35619 0.35647 0.35734 0.35746 0.35764 0.35809 0.35833 0.36373 0.37127 0.38371 0.39516 0.40474 0.42526 0.42819 0.42974 0.43083 0.43877 0.44787 0.45401 0.46970 0.47297 0.47488 0.47916 0.48344 0.48507 0.49312 0.52705 0.56751 0.57781 0.60241 0.60573 0.79819 0.90819 1.23276 -1.75254047e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.33789 2.65147 2.71012 2.54769 2.73026 2.52860 2.73444 2.31876 2.44403 2.66476 2.86387 2.64417 2.65025 2.81599 2.06413 2.06692 2.63192 2.05090 2.63034 2.04872 2.77218 2.55415 2.63327 2.04878 2.04873 2.05176 2.76733 2.65968 2.65590 2.75687 2.83770 2.54397 2.05178 2.05087 2.62444 2.04683 2.63028 2.04947 2.06764 2.06368 2.05209 2.63396 2.04593 2.62642 2.04582 2.06162 2.05548 2.06127 2.06407 2.05578 2.06214 1.91817 2.03755 2.01988 1.97251 2.16360 2.07661 2.04250 2.07383 2.15200 2.05711 2.00900 1.80469 1.90978 1.92714 1.91429 1.89374 2.12241 2.07518 2.08557 2.12245 2.07030 2.09039 2.12189 2.13187 2.02931 2.08561 2.09452 2.10300 2.08532 2.09421 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0.00001 -0.00002 -0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 3.33788 2.65145 2.71011 2.54769 2.73026 2.52860 2.73442 2.31875 2.44403 2.66476 2.86387 2.64417 2.65024 2.81599 2.06413 2.06691 2.63192 2.05090 2.63033 2.04872 2.77216 2.55414 2.63327 2.04878 2.04873 2.05175 2.76733 2.65968 2.65590 2.75687 2.83770 2.54397 2.05178 2.05086 2.62444 2.04683 2.63028 2.04947 2.06763 2.06368 2.05208 2.63396 2.04593 2.62641 2.04582 2.06162 2.05548 2.06127 2.06407 2.05578 2.06214 1.91816 2.03756 2.01988 1.97253 2.16363 2.07661 2.04247 2.07383 2.15202 2.05710 2.00901 1.80470 1.90977 1.92715 1.91428 1.89374 2.12241 2.07518 2.08557 2.12245 2.07030 2.09039 2.12188 2.13188 2.02931 2.08561 2.09452 2.10300 2.08532 2.09421 2.10365 2.12791 1.95510 2.20018 2.13682 2.03535 2.11081 2.15514 2.06949 2.05851 1.98528 2.19104 2.10681 2.20606 1.99790 2.07916 2.16969 2.00633 2.10663 2.11505 2.10148 2.06665 2.12219 2.08376 2.07724 1.91153 1.92042 1.95445 1.87448 1.90227 1.89884 2.07922 2.10246 2.10150 2.07205 2.10488 2.10625 2.08044 2.08341 2.11934 1.92370 1.83825 1.92844 1.92630 1.91987 1.92599 1.91804 1.84986 1.92473 1.92216 1.93000 1.91754 2.91686 -1.07564 3.10424 1.08903 -0.06995 3.07136 -1.03618 -3.11393 1.08940 -3.11399 0.00597 -1.16714 3.03952 0.96493 -3.11271 0.01730 -3.11640 0.04910 -0.00883 -3.12652 -0.60665 1.42817 -2.76895 2.56836 -1.68001 0.40606 -0.00542 3.12823 3.10449 -0.04505 0.01550 -3.13572 3.13449 -0.01672 -1.08531 2.03936 2.07998 -1.07855 0.01336 -3.14010 -3.12024 0.00948 -0.00769 3.13521 -3.13955 0.00336 -0.11240 3.02889 3.04518 -0.09671 -0.04291 3.12122 3.08259 -0.03646 -0.00675 3.13352 -3.13641 0.00386 0.04843 -3.08136 -3.10327 0.05012 3.13525 -0.00171 0.00370 -3.13326 -3.13562 0.00656 -0.00357 3.13861 3.10181 -0.00501 -0.02882 -3.13564 2.00389 -2.22262 -0.10848 -1.15003 0.90664 3.02079 -3.08969 0.01523 0.03960 -3.13866 -0.00172 -3.14001 3.13532 -0.00297 0.00145 -3.14118 -3.14073 -0.00017 -3.13945 -0.00052 -0.00116 3.13777 3.13958 0.00066 -0.00097 -3.13989 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.001033 0.000209 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.359824e-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 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7663 1.4031 1.4341 1.3482 1.4448 1.3381 1.447 1.227 1.2933 1.4101 1.5155 1.3992 1.4024 1.4902 1.0923 1.0938 1.3928 1.0853 1.3919 1.0841 1.467 1.3516 1.3935 1.0842 1.0841 1.0857 1.4644 1.4074 1.4054 1.4589 1.5016 1.3462 1.0858 1.0853 1.3888 1.0831 1.3919 1.0845 1.0941 1.0921 1.0859 1.3938 1.0827 1.3898 1.0826 1.091 1.0877 1.0908 1.0923 1.0879 1.0912 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 109.9028 116.7432 115.7304 113.0168 123.9654 118.9811 117.0265 118.8219 123.3006 117.864 115.1074 103.4012 109.4224 110.4172 109.6808 108.5031 121.6052 118.899 119.4943 121.6076 118.6195 119.7706 121.5753 122.1474 116.2707 119.4965 120.0071 120.4928 119.4801 119.9893 120.5306 121.9195 112.0191 126.0614 122.4317 116.6171 120.9395 123.4796 118.5735 117.9445 113.7491 125.5365 120.7111 126.3981 114.4712 119.1273 124.3131 114.9545 120.7022 121.1836 120.4045 118.4114 121.592 119.3904 119.0175 109.5232 110.032 111.981 107.4005 108.9921 108.7957 119.1305 120.4621 120.4071 118.72 120.6009 120.6791 119.2004 119.3703 121.4291 110.2197 105.3241 110.4914 110.3687 110.0006 110.3509 109.8955 105.9885 110.2785 110.1315 110.5812 109.8673 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 167.1257 -61.6259 177.8645 62.4012 -4.0102 175.9765 -59.3698 -178.4163 62.4169 -178.4153 0.3473 -66.8509 174.1729 55.3081 -178.3469 0.9909 -178.5554 2.8143 -0.5056 -179.136 -34.7622 81.8236 -158.6531 147.1529 -96.2613 23.262 -0.3103 179.2341 177.874 -2.5816 0.8874 -179.6644 179.5926 -0.9593 -62.1797 116.8512 119.1777 -61.7914 0.7652 -179.9151 -178.7766 0.5431 -0.4403 179.6346 -179.8822 0.1926 -6.4482 173.5378 174.4668 -5.5472 -2.4569 178.8328 176.6224 -2.0879 -0.3867 179.5381 -179.703 0.2218 2.7796 -176.5455 -177.7994 2.8756 179.6367 -0.0981 0.2122 -179.5226 -179.6581 0.3749 -0.2048 179.8283 177.7281 -0.2813 -1.6452 -179.6546 114.8118 -127.3484 -6.2176 -65.8933 51.9466 173.0774 -177.0285 0.8724 2.2682 -179.8308 -0.0986 -179.909 179.6414 -0.169 0.0829 -179.9764 -179.9501 -0.0093 -179.8773 -0.0302 -0.0668 179.7802 179.885 0.0382 -0.0557 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0577752643 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.2932,2.1796,2.1836;-2.046,.4158,-2.026;-4.2987,-1.9813,-1.6161;-.742,-1.3636,1.3147;-2.4713,-3.2282,-1.9116;-.9906,.8876,-1.3021;-3.6249,.6796,-.1529;-3.322,-.531,.4855;-3.2457,1.0074,-1.575;-4.3584,1.6425,.5367;-3.7604,-.7272,1.7964;-2.5428,-1.6188,-.1523;-4.7983,1.4301,1.8334;-4.494,.2363,2.4698;-3.0639,-2.3584,-1.3017;-1.3292,-1.982,.3003;3.6441,.8423,-.1225;.1128,.2839,-1.5439;2.4996,.3775,-.9013;1.2336,.7932,-.7646;3.5226,1.6514,1.0118;4.9266,.4521,-.5148;.3185,-.8312,-2.5171;4.6366,2.0634,1.7196;6.053,.8593,.1818;5.8976,1.6655,1.2972;-4.9132,-2.6098,-2.7396;.5346,-1.8655,1.7001;-4.0107,.6473,-2.266;-3.1977,2.0944,-1.6928;-4.5829,2.583,.0467;-3.5328,-1.6642,2.2894;-5.3672,2.1957,2.3444;-4.8241,.054,3.4841;-.7845,-2.8028,-.1594;2.7353,-.3686,-1.653;.9761,1.5601,-.0423;2.548,1.9619,1.3644;5.0484,-.181,-1.3851;.8698,-.4707,-3.3882;.9154,-1.6246,-2.0684;-.61,-1.2678,-2.871;4.521,2.6852,2.597;7.0363,.5476,-.143;-4.3425,-2.4449,-3.6535;-5.8906,-2.1472,-2.8424;-5.0395,-3.6805,-2.5796;.4598,-2.8933,2.0589;.8928,-1.2318,2.507;1.244,-1.8219,.8723; 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.921,.88,.264;-2.2478,-.7839,-1.757;-4.8284,-1.0675,.2826;-.6564,.4397,1.8073;-3.4028,-2.5784,1.1528;-.9561,-.2399,-1.6923;-3.2792,1.3244,-.9266;-3.0991,1.0725,.4491;-3.2042,.2569,-1.9997;-3.5849,2.6246,-1.3434;-3.2221,2.1376,1.3532;-2.7534,-.2696,.9968;-3.721,3.6699,-.4332;-3.534,3.425,.9258;-3.6505,-1.419,.8364;-1.5932,-.5028,1.6497;3.6679,-.6257,-.4139;-.0823,-1.0671,-1.2181;2.3189,-1.1637,-.6018;1.2595,-.5052,-1.1081;4.0188,.7072,-.699;4.6672,-1.4768,.0884;-.36,-2.4789,-.7885;5.3126,1.1694,-.4957;5.9684,-1.0294,.298;6.2758,.2932,.0017;-5.7565,-2.1368,-.0049;.5444,.0225,2.4986;-4.1522,-.2814,-2.0686;-2.9979,.7218,-2.968;-3.7109,2.8195,-2.4036;-3.0775,1.9413,2.4096;-3.9597,4.6673,-.7847;-3.6285,4.2278,1.6482;-1.3694,-1.4839,2.0573;2.1967,-2.1937,-.2805;1.3536,.524,-1.4395;3.2782,1.3995,-1.0803;4.4218,-2.5078,.3187;.1749,-3.1726,-1.4442;.0077,-2.6402,.2271;-1.4204,-2.7115,-.8178;5.5693,2.1975,-.7176;6.7257,-1.6991,.6853;-5.3063,-2.8514,-.6953;-6.6161,-1.6552,-.4657;-6.053,-2.6426,.9149;.3122,-.2083,3.5407;1.2291,.8661,2.4455;.9845,-.8442,2.0027; 0.3262525 0.0694430 0.0651004 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= 765 756 757 765 765 MxSgAt= 50 MxSgA2= 50. 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= 756 RedAO= T EigKep= 1.02D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.85D-07 NBFU= 751 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= 761 760 760 760 761 MxSgAt= 50 MxSgA2= 50. 1 2.36281831e-02 -2.11269466e-01 3.40921572e-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 49 50 17 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012410272 0.004466190 0.007756209 -0.006449755 -0.010448376 -0.015291703 -0.010851662 0.007503478 0.001405467 -0.001755744 0.007426198 0.006241253 0.008184082 -0.012841224 -0.010457987 0.002891918 0.012370947 0.010639075 -0.000415821 0.001351744 -0.001282135 -0.000053071 -0.001136527 -0.000408112 -0.011704735 0.006158917 -0.000017990 -0.001226750 0.004376873 -0.001703745 0.000335904 -0.004037837 0.003222277 -0.001333461 -0.000169855 -0.001165101 -0.002806789 0.003725466 0.002142901 -0.001261486 -0.001334429 0.004628333 0.005249441 0.005999436 0.010674231 -0.001178410 -0.007578489 -0.006226549 -0.003882854 -0.001747639 -0.002505200 0.013473719 -0.003128803 0.000631007 0.003775719 -0.002171085 -0.000946655 -0.003756509 0.001571253 0.000236300 -0.004094379 0.002457499 0.002965405 0.002404527 -0.003060173 -0.003769255 -0.001399923 -0.004465614 -0.003756274 -0.002048579 0.003058106 0.003960761 0.004185221 -0.002164024 -0.002515169 -0.005865618 -0.002201057 -0.003917714 -0.006862758 -0.003890216 -0.009235945 0.012171825 -0.003645233 0.003871064 0.000224421 -0.002496050 -0.000495402 0.001719640 0.000312169 -0.000231669 -0.000049708 0.000904478 -0.000645637 0.000978149 -0.000884043 0.000044849 -0.000783510 0.001108571 0.000726937 -0.000464279 -0.000285956 0.001397241 0.000197046 0.000794328 0.000196261 0.000283148 -0.000291451 -0.000256521 -0.000151629 0.000218245 0.000455168 -0.000933697 0.000103476 -0.000003346 -0.000044853 -0.000616971 -0.000847132 0.001321885 0.001483271 -0.001036511 0.000787993 -0.000610649 0.001390566 -0.002666934 0.000992941 0.001029045 0.000556508 0.000613857 0.000891551 0.001136070 0.000006302 0.000148878 0.002550111 0.000742670 0.000339690 -0.001203382 0.001382451 0.000905258 0.001442322 -0.001116158 0.001699007 -0.001914610 -0.001332792 0.000355600 -0.000574613 0.001546621 0.000781198 -0.000544401 0.000979163 -0.002019778 0.015291703 0.004416353 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1667.77992431497 -1667.77992748470 -0.000003169733 -1667.77992749845 -0.000000013749 -1667.77992751341 -0.000000014961 -1667.77992751448 -0.000000001074 -1667.77992751487 -0.000000000386 -1667.77992751475 0.000000000123 -1667.77992751485 -0.000000000101 -1667.77992751 8 1.661615963055e+03 -9.265378757534e+03 3.258348034840e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 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) PT693846.400S 2022-04-30T08:17:46.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.344662 0.194458 -0.076887 -0.009171 -0.398129 -0.417067 0.264980 -0.035653 -0.414871 -0.063167 0.022762 0.154749 -0.152343 -0.454741 -0.074734 -0.502143 1.369459 -0.042329 0.105595 -0.534859 -0.929554 -0.349187 -0.860418 -0.856566 -0.514740 0.797518 -0.235844 -0.258603 0.218871 0.176934 0.156619 0.153369 0.162080 0.162952 0.190838 0.172249 0.162822 0.174968 0.167606 0.198005 0.190923 0.188433 0.180984 0.182580 0.182738 0.181748 0.179455 0.178474 0.180962 0.183212 -0.00000 -101.55991 -19.17462 -19.17222 -19.17038 -19.11398 -14.36225 -10.30987 -10.24778 -10.24283 -10.22300 -10.22297 -10.21825 -10.21690 -10.19598 -10.19316 -10.18960 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1.91322 1.91570 1.92176 1.92687 1.93980 1.94602 1.95133 1.95791 1.96309 1.97129 1.97827 1.98245 1.98734 1.99493 2.00076 2.01139 2.02785 2.03960 2.04873 2.05556 2.05663 2.05838 2.07262 2.07619 2.08936 2.09442 2.09897 2.11734 2.11899 2.13723 2.14159 2.15120 2.15929 2.16336 2.17764 2.18816 2.20247 2.21371 2.22469 2.23219 2.24056 2.24888 2.25458 2.26505 2.27212 2.28174 2.29355 2.30572 2.31965 2.32143 2.34746 2.36408 2.36851 2.38979 2.40555 2.41292 2.41426 2.42733 2.43526 2.44620 2.46316 2.46791 2.49091 2.50353 2.50857 2.52027 2.52905 2.53596 2.53926 2.54044 2.55789 2.56714 2.57613 2.58452 2.59426 2.61184 2.61314 2.61805 2.62661 2.63181 2.63702 2.65174 2.65468 2.66377 2.66749 2.67481 2.68665 2.69878 2.70683 2.71275 2.71732 2.72188 2.73198 2.73750 2.74020 2.75398 2.75889 2.76153 2.76921 2.77748 2.78106 2.78567 2.78896 2.79281 2.79892 2.80718 2.81586 2.82270 2.83431 2.84135 2.84719 2.85605 2.86248 2.86497 2.86595 2.88106 2.88611 2.89806 2.90962 2.91960 2.93184 2.93975 2.94848 2.95094 2.97038 2.98568 3.00079 3.01517 3.02705 3.03407 3.04767 3.05428 3.06575 3.07727 3.08731 3.09265 3.11202 3.12021 3.13174 3.13461 3.14082 3.15905 3.18822 3.19488 3.20542 3.21705 3.22490 3.23369 3.24201 3.25359 3.25813 3.29610 3.32719 3.34646 3.35674 3.36737 3.37732 3.40586 3.42495 3.43910 3.44528 3.46382 3.50193 3.55205 3.55942 3.58196 3.58963 3.60337 3.60496 3.61603 3.66281 3.66871 3.76571 3.79798 3.79910 3.80889 3.81885 3.82976 3.85159 3.85658 3.86622 3.88716 3.94741 4.00047 4.01634 4.03076 4.04369 4.04517 4.06910 4.08135 4.10029 4.12690 4.14490 4.14928 4.17372 4.20422 4.30939 4.33618 4.36362 4.40307 4.42969 4.58715 4.79628 4.83302 4.85680 5.07185 5.09794 5.11024 5.18950 5.24317 5.40824 5.42884 5.50372 5.64328 5.77265 5.79503 5.89320 9.77262 23.55631 23.63861 23.76904 23.82116 23.86282 23.88528 23.91771 23.92587 23.93472 23.94467 23.94496 23.97196 23.99282 24.02379 24.02719 24.05768 24.09701 24.09724 24.16876 24.18380 24.21292 24.22617 25.82219 26.12281 26.58831 35.59344 49.91531 49.95001 49.98088 50.04757 215.76354 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.355409 0.159611 -0.086226 -0.012291 -0.391816 -0.399562 0.319187 -0.081468 -0.434435 -0.103221 0.035056 0.398749 -0.158527 -0.436080 -0.198222 -0.597742 1.333607 -0.080859 0.195797 -0.581500 -0.811481 -0.516360 -0.839722 -0.828866 -0.581964 0.845928 -0.226408 -0.250625 0.224236 0.177781 0.158355 0.155143 0.164200 0.165075 0.195652 0.171586 0.166151 0.177130 0.169961 0.196246 0.196071 0.187343 0.184311 0.185513 0.183094 0.183040 0.180482 0.182357 0.182405 0.187896 -0.00000 1.74218877e-01 -2.51947031e-01 5.02901337e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4428 -0.6404 1.2782 1.4967 -180.1179 -163.7886 -164.9620 -12.6738 11.9280 -0.9508 -10.4950 5.8343 4.6608 -12.6738 11.9280 -0.9508 -314.3200 29.8280 34.1159 17.2909 -67.4992 -39.7448 -32.0299 12.5811 -16.4845 -28.0496 -18045.8146 -2801.3936 -1506.0532 85.0598 284.8969 -155.8005 50.3149 67.9361 -17.8542 -3087.4026 -3118.5050 -735.2274 -48.0460 72.4802 -27.2727 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1667.7799275 4.303E-9 4.84E-6 0.1032773,-2.2105629,2.1072857,-13.7182877,-3.6559083,-2.7490968 C01 [X(C22H22Cl1N1O4)] 0.2844434 -0.4998766 0.1263117 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Gaussian 16 GINC-BELVIS26 APULGAR Optimization enoxystrobin CONF35 water EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] 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 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.2541,2.14,2.3082;-2.1261,.4298,-2.0901;-4.3182,-1.9918,-1.6098;-.6479,-1.4084,1.252;-2.442,-3.1644,-2.0308;-1.0487,.981,-1.3802;-3.6486,.6448,-.1321;-3.2804,-.5587,.5038;-3.3621,.9555,-1.5875;-4.3562,1.6074,.5962;-3.627,-.7458,1.8498;-2.5107,-1.6399,-.1739;-4.709,1.4016,1.9277;-4.3378,.217,2.5606;-3.0444,-2.3447,-1.3446;-1.2793,-2.0136,.2393;3.5819,.8539,-.0744;.0671,.3633,-1.5945;2.4373,.3915,-.8621;1.191,.8997,-.8346;3.5019,1.8857,.8795;4.8267,.2308,-.2678;.2527,-.8101,-2.513;4.6175,2.2815,1.6059;5.9543,.6153,.452;5.8348,1.6402,1.3831;-4.9161,-2.5582,-2.7969;.6793,-1.9023,1.5497;-4.1141,.4934,-2.231;-3.388,2.0375,-1.7451;-4.628,2.5385,.1092;-3.3375,-1.67,2.337;-5.2587,2.1647,2.4671;-4.5971,.0425,3.5987;-.7436,-2.8168,-.2574;2.65,-.4516,-1.5124;.9508,1.7438,-.1961;2.5606,2.3879,1.0662;4.9143,-.569,-.995;.9057,-.5248,-3.3433;.7409,-1.6288,-1.98;-.6918,-1.1668,-2.9126;4.5424,3.0757,2.3379;6.9055,.1245,.2898;-4.3408,-2.2765,-3.68;-5.9164,-2.1337,-2.8454;-4.9686,-3.6447,-2.7167;.6188,-2.9241,1.9307;1.0806,-1.2407,2.3144;1.3067,-1.8619,.6578; Optimization enoxystrobin CONF35 water 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 49 50 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/water/CONF35/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 R51 1 2 2 3 3 4 4 5 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 16 17 17 17 18 18 19 19 20 21 21 22 22 23 23 23 24 24 25 25 27 27 27 28 28 28 26 6 9 15 27 16 28 15 18 8 9 10 11 12 29 30 13 31 14 32 15 16 14 33 34 35 19 21 22 20 23 20 36 37 24 38 25 39 40 41 42 26 43 26 44 45 46 47 48 49 50 1.7663 1.4031 1.4341 1.3482 1.4448 1.3381 1.447 1.227 1.2933 1.4101 1.5155 1.3992 1.4024 1.4902 1.0923 1.0938 1.3928 1.0853 1.3919 1.0841 1.467 1.3516 1.3935 1.0842 1.0841 1.0857 1.4644 1.4074 1.4054 1.4589 1.5016 1.3462 1.0858 1.0853 1.3888 1.0831 1.3919 1.0845 1.0941 1.0921 1.0859 1.3938 1.0827 1.3898 1.0826 1.091 1.0877 1.0908 1.0923 1.0879 1.0912 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 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 6 15 16 2 8 8 9 7 7 11 2 2 2 7 7 29 7 7 13 8 8 14 8 8 15 10 10 14 11 11 13 3 3 5 4 4 12 19 19 21 6 6 20 17 17 20 18 18 19 17 17 24 17 17 25 18 18 18 40 40 41 21 21 26 22 22 26 1 1 24 3 3 3 45 45 46 4 4 4 48 48 49 2 3 4 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 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 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 9 27 28 18 9 10 10 11 12 12 7 29 30 29 30 30 13 31 31 14 32 32 15 16 16 14 33 33 13 34 34 5 12 12 12 35 35 21 22 22 20 23 23 20 36 36 19 37 37 24 38 38 25 39 39 40 41 42 41 42 42 26 43 43 26 44 44 24 25 25 45 46 47 46 47 47 48 49 50 49 50 50 109.9028 116.7432 115.7304 113.0168 123.9654 118.9811 117.0265 118.8219 123.3006 117.864 115.1074 103.4012 109.4224 110.4172 109.6808 108.5031 121.6052 118.899 119.4943 121.6076 118.6195 119.7706 121.5753 122.1474 116.2707 119.4965 120.0071 120.4928 119.4801 119.9893 120.5306 121.9195 112.0191 126.0614 122.4317 116.6171 120.9395 123.4796 118.5735 117.9445 113.7491 125.5365 120.7111 126.3981 114.4712 119.1273 124.3131 114.9545 120.7022 121.1836 120.4045 118.4114 121.592 119.3904 119.0175 109.5232 110.032 111.981 107.4005 108.9921 108.7957 119.1305 120.4621 120.4071 118.72 120.6009 120.6791 119.2004 119.3703 121.4291 110.2197 105.3241 110.4914 110.3687 110.0006 110.3509 109.8955 105.9885 110.2785 110.1315 110.5812 109.8673 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 9 6 6 6 27 27 15 15 15 28 28 16 16 16 2 2 9 9 10 10 8 8 8 10 10 10 8 8 9 9 7 7 12 12 7 7 11 11 7 7 31 31 8 8 32 32 8 8 16 16 8 8 15 15 10 10 33 33 21 21 22 22 19 19 22 22 19 19 21 21 6 6 23 23 6 6 6 20 20 20 17 17 36 36 17 17 38 38 17 17 39 39 21 21 43 43 22 22 44 44 2 2 2 2 3 3 3 3 3 4 4 4 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 24 24 24 24 25 25 25 25 6 9 9 9 15 15 27 27 27 16 16 28 28 28 18 18 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 19 19 19 19 21 21 21 21 22 22 22 22 20 20 20 20 23 23 23 23 23 23 20 20 20 20 24 24 24 24 25 25 25 25 26 26 26 26 26 26 26 26 18 7 29 30 5 12 45 46 47 12 35 48 49 50 20 23 11 12 11 12 2 29 30 2 29 30 13 31 13 31 14 32 14 32 15 16 15 16 14 33 14 33 13 34 13 34 3 5 3 5 4 35 4 35 11 34 11 34 20 36 20 36 24 38 24 38 25 39 25 39 19 37 19 37 40 41 42 40 41 42 18 37 18 37 26 43 26 43 26 44 26 44 1 25 1 25 1 24 1 24 167.1257 -61.6259 177.8645 62.4012 -4.0102 175.9765 -59.3698 -178.4163 62.4169 -178.4153 0.3473 -66.8509 174.1729 55.3081 -178.3469 0.9909 -178.5554 2.8143 -0.5056 -179.136 -34.7622 81.8236 -158.6531 147.1529 -96.2613 23.262 -0.3103 179.2341 177.874 -2.5816 0.8874 -179.6644 179.5926 -0.9593 -62.1797 116.8512 119.1777 -61.7914 0.7652 -179.9151 -178.7766 0.5431 -0.4403 179.6346 -179.8822 0.1926 -6.4482 173.5378 174.4668 -5.5472 -2.4569 178.8328 176.6224 -2.0879 -0.3867 179.5381 -179.703 0.2218 2.7796 -176.5455 -177.7994 2.8756 179.6367 -0.0981 0.2122 -179.5226 -179.6581 0.3749 -0.2048 179.8283 177.7281 -0.2813 -1.6452 -179.6546 114.8118 -127.3484 -6.2176 -65.8933 51.9466 173.0774 -177.0285 0.8724 2.2682 -179.8308 -0.0986 -179.909 179.6414 -0.169 0.0829 -179.9764 -179.9501 -0.0093 -179.8773 -0.0302 -0.0668 179.7802 179.885 0.0382 -0.0557 -179.9026 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. 0.00021 0.00078 0.00227 0.00327 0.00407 0.00665 0.00728 0.01010 0.01358 0.01513 0.01541 0.01650 0.01725 0.01732 0.01757 0.01781 0.01973 0.01982 0.02098 0.02176 0.02182 0.02239 0.02268 0.02439 0.02466 0.02514 0.02516 0.02638 0.02689 0.02689 0.02841 0.02875 0.02916 0.03180 0.03969 0.04608 0.05410 0.05615 0.05670 0.06315 0.07397 0.08166 0.08292 0.08313 0.08355 0.09060 0.10161 0.10702 0.10844 0.11204 0.11414 0.11781 0.11827 0.11964 0.12047 0.12192 0.12216 0.12517 0.12613 0.12682 0.13475 0.13595 0.13971 0.14387 0.15053 0.15161 0.17023 0.18135 0.18262 0.18383 0.18546 0.18623 0.18791 0.18811 0.18895 0.19117 0.19248 0.19314 0.19386 0.19567 0.19734 0.19948 0.22056 0.22915 0.22978 0.23233 0.23501 0.24097 0.24877 0.24971 0.25447 0.27351 0.28195 0.29292 0.29998 0.31520 0.32878 0.32993 0.33122 0.33304 0.33322 0.33490 0.33753 0.33854 0.33949 0.34168 0.34354 0.34506 0.34571 0.35093 0.35209 0.35453 0.35546 0.35586 0.35615 0.35676 0.35723 0.35814 0.35888 0.36049 0.36106 0.36171 0.36474 0.37475 0.40428 0.40841 0.41063 0.41355 0.42465 0.42883 0.44397 0.45128 0.45693 0.45820 0.45974 0.46056 0.48248 0.49817 0.50148 0.58183 0.59048 0.70680 0.74644 1.13864 Angle between quadratic step and forces= 79.89 degrees. 1 2 3 0.02225583 0.00032132 0.00000006 0.00018913 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 3.33789 2.65147 2.71012 2.54769 2.73026 2.52860 2.73444 2.31876 2.44403 2.66476 2.86387 2.64417 2.65025 2.81599 2.06413 2.06692 2.63192 2.05090 2.63034 2.04872 2.77218 2.55415 2.63327 2.04878 2.04873 2.05176 2.76733 2.65968 2.65590 2.75687 2.83770 2.54397 2.05178 2.05087 2.62444 2.04683 2.63028 2.04947 2.06764 2.06368 2.05209 2.63396 2.04593 2.62642 2.04582 2.06162 2.05548 2.06127 2.06407 2.05578 2.06214 1.91817 2.03755 2.01988 1.97251 2.16360 2.07661 2.04250 2.07383 2.15200 2.05711 2.00900 1.80469 1.90978 1.92714 1.91429 1.89374 2.12241 2.07518 2.08557 2.12245 2.07030 2.09039 2.12189 2.13187 2.02931 2.08561 2.09452 2.10300 2.08532 2.09421 2.10366 2.12790 1.95510 2.20019 2.13684 2.03535 2.11079 2.15513 2.06950 2.05852 1.98530 2.19103 2.10681 2.20606 1.99790 2.07916 2.16967 2.00634 2.10665 2.11505 2.10146 2.06667 2.12218 2.08376 2.07725 1.91154 1.92042 1.95444 1.87449 1.90227 1.89884 2.07922 2.10246 2.10150 2.07205 2.10488 2.10625 2.08044 2.08341 2.11934 1.92370 1.83825 1.92844 1.92630 1.91987 1.92599 1.91804 1.84985 1.92472 1.92216 1.93001 1.91755 2.91689 -1.07558 3.10432 1.08911 -0.06999 3.07137 -1.03620 -3.11395 1.08938 -3.11394 0.00606 -1.16677 3.03989 0.96531 -3.11274 0.01729 -3.11638 0.04912 -0.00883 -3.12651 -0.60672 1.42809 -2.76902 2.56830 -1.68008 0.40600 -0.00542 3.12823 3.10449 -0.04506 0.01549 -3.13573 3.13448 -0.01674 -1.08524 2.03944 2.08004 -1.07846 0.01336 -3.14011 -3.12024 0.00948 -0.00768 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-3.13494 0.00649 -0.00150 3.13992 3.10147 -0.00622 -0.03109 -3.13877 1.99786 -2.22859 -0.11434 -1.15390 0.90283 3.01708 -3.09348 0.01236 0.03438 3.14022 -0.00114 -3.14074 3.13767 -0.00194 0.00046 3.14149 -3.14097 0.00007 -3.13997 0.00003 -0.00036 3.13964 3.14030 0.00031 -0.00073 -3.14073 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000005 0.111238 0.022303 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.470515e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 784 A 756 A 756 1201 784 105 105 2677.6767056782 50 50 50 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 -0.0587051679 PCM SMD-Coulomb. 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5.636446 7.988831 1.087872 7.117061 6.869875 7.192611 4.438958 7.197722 5.960942 3.525058 4.210707 3.902083 4.112762 5.108826 5.705478 4.325256 5.519842 5.533109 6.316008 8.148441 8.739554 8.227033 1.787292 0.000000 7.355972 4.958539 6.066206 2.092639 4.793558 4.217094 5.609171 4.771088 5.897228 6.641454 5.196946 3.913298 6.960761 6.308931 4.814021 2.624048 3.617740 3.400146 2.943781 3.141215 4.348833 4.198384 3.503014 5.387757 5.270599 5.770160 7.151455 1.091235 6.578582 6.558969 7.408449 4.942146 7.911489 6.865180 2.439975 2.916068 3.722444 4.449660 4.173493 4.237650 2.707898 4.150357 6.137720 5.952129 7.133234 8.032461 7.344739 1.794942 1.783572 0.000000 C22H22ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 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0.3262525 0.0694430 0.0651004 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= 756 RedAO= T EigKep= 1.02D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.85D-07 NBFU= 751 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= 761 761 761 761 761 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.77992751476 -1667.77992751 1 1.661615964073e+03 -9.265378761364e+03 3.258348037652e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 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= 50. Will process 51 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 15580 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 730000000 NMat= 150 IRICut= 375 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 6.78D-14 1.00D-09 XBig12= 6.02D+02 1.81D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 6.78D-14 1.00D-09 XBig12= 8.37D+01 1.28D+00. 150 vectors produced by pass 2 Test12= 6.78D-14 1.00D-09 XBig12= 1.13D+00 1.38D-01. 150 vectors produced by pass 3 Test12= 6.78D-14 1.00D-09 XBig12= 5.89D-03 6.40D-03. 150 vectors produced by pass 4 Test12= 6.78D-14 1.00D-09 XBig12= 1.63D-05 2.83D-04. 139 vectors produced by pass 5 Test12= 6.78D-14 1.00D-09 XBig12= 3.39D-08 1.39D-05. 59 vectors produced by pass 6 Test12= 6.78D-14 1.00D-09 XBig12= 5.06D-11 3.95D-07. 3 vectors produced by pass 7 Test12= 6.78D-14 1.00D-09 XBig12= 6.38D-14 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 951 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 473.43 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 614.509 -8.536 447.817 97.970 -24.853 357.971 610.176 -12.775 469.354 104.246 -29.271 379.461 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT201621.900S 2022-04-30T11:47:58.000 -101.55991 -19.17462 -19.17222 -19.17038 -19.11398 -14.36225 -10.30987 -10.24778 -10.24283 -10.22300 -10.22297 -10.21825 -10.21690 -10.19598 -10.19316 -10.18960 -10.18905 -10.18885 -10.18634 -10.18620 -10.18540 -10.18525 -10.18073 -10.17581 -10.17546 -10.17481 -10.17412 -10.16410 -9.47448 -7.23887 -7.22947 -7.22906 -1.11136 -1.09312 -1.08692 -1.02130 -0.89925 -0.89450 -0.86859 -0.85124 -0.81640 -0.79779 -0.76987 -0.76452 -0.74570 -0.74187 -0.73905 -0.71524 -0.69884 -0.68054 -0.63831 -0.62668 -0.62064 -0.60188 -0.59970 -0.58079 -0.55879 -0.54716 -0.53263 -0.52333 -0.51578 -0.50389 -0.49731 -0.49187 -0.48713 -0.48283 -0.47777 -0.47265 -0.47117 -0.46482 -0.45335 -0.44765 -0.43842 -0.43451 -0.43353 -0.42489 -0.42179 -0.41910 -0.41149 -0.40695 -0.40554 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.355409 0.159611 -0.086226 -0.012291 -0.391816 -0.399562 0.319187 -0.081468 -0.434435 -0.103221 0.035056 0.398749 -0.158527 -0.436080 -0.198222 -0.597742 1.333607 -0.080859 0.195797 -0.581500 -0.811480 -0.516360 -0.839722 -0.828866 -0.581964 0.845928 -0.226408 -0.250625 0.224236 0.177781 0.158355 0.155143 0.164200 0.165075 0.195652 0.171586 0.166151 0.177130 0.169961 0.196246 0.196071 0.187343 0.184311 0.185513 0.183094 0.183040 0.180482 0.182357 0.182405 0.187896 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C 0.355409 0.159611 -0.086226 -0.012291 -0.391816 -0.399562 0.319187 -0.081468 -0.032418 0.055134 0.190200 0.398749 0.005672 -0.271005 -0.198222 -0.402090 1.333607 -0.080859 0.367383 -0.415349 -0.634351 -0.346399 -0.260061 -0.644555 -0.396451 0.845928 0.320209 0.302033 0.00000 1.74219736e-01 -2.51948336e-01 5.02902236e-01 6.14508634e+02 -8.53564495e+00 4.47816569e+02 9.79697050e+01 -2.48533092e+01 3.57970629e+02 -8.4450 -2.8854 -0.0011 -0.0009 0.0007 5.0527 9.2064 16.5903 17.5377 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 7.0442 16.2570 16.8636 37.4102 53.0506 62.2632 65.9324 74.4536 86.8415 94.9501 103.7917 113.6046 118.1786 131.2436 141.3195 154.7806 160.9921 179.3665 181.2004 203.3002 222.4177 248.5446 263.9576 273.7175 296.6310 315.4440 315.7429 331.2339 343.4337 371.5773 378.7316 384.5015 403.0129 417.3832 430.8630 453.1370 479.9576 497.3490 513.4825 519.2125 561.8668 565.0810 613.8523 632.8645 642.9990 654.3327 706.7500 716.5749 726.5328 752.3749 765.0188 776.2716 796.0030 830.8442 831.4515 842.3497 854.2631 865.3162 888.3160 894.5534 918.5831 925.9270 958.5299 967.6974 971.4037 987.0240 994.5063 998.3414 1006.1366 1019.2000 1021.5594 1028.6833 1047.5467 1052.0248 1061.5793 1084.3210 1093.2259 1112.3641 1135.5462 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Gaussian 16 30-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 0 377.6926999999997 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/water/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction enoxystrobin CONF35 water 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 49 50 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 784 A 756 A 756 1201 784 105 105 2677.6767056782 50 50 50 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 -0.0587051679 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.500400 0.000000 12.897310 3.301471 0.000000 8.726274 4.090694 4.690596 0.000000 11.873413 3.608462 2.252221 4.132724 0.000000 9.158830 1.403096 4.424911 3.577515 4.421424 0.000000 11.272092 2.489558 3.095667 3.890489 4.423867 2.903473 0.000000 11.023345 3.006271 2.756416 2.865625 3.730467 3.301594 1.410132 0.000000 11.370294 1.434134 3.098539 4.584546 4.244588 2.322811 1.515493 2.583233 0.000000 11.747935 3.684623 4.221605 4.824649 5.773697 3.903580 1.399233 2.420402 2.486306 0.000000 11.266624 4.376906 3.741495 3.109940 4.723656 4.479093 2.421184 1.402450 3.844406 2.764220 0.000000 10.761061 2.846620 2.335075 2.357348 2.403498 3.234498 2.552727 1.490156 3.075603 3.813692 2.478091 0.000000 11.991910 4.874287 4.917484 4.984546 6.454278 4.951438 2.437250 2.812768 3.790750 1.392753 2.405868 4.301201 0.000000 11.752991 5.154211 4.719253 4.239067 6.009081 5.189556 2.812266 2.439359 4.324831 2.406793 1.391915 3.776764 1.393467 0.000000 11.811606 3.016048 1.348179 3.655449 1.227033 3.878716 3.282104 2.581058 3.324352 4.594237 3.619404 1.466974 5.245384 4.846237 0.000000 9.713467 3.480427 3.557361 1.338079 2.798190 3.412314 3.580308 2.488126 4.060917 4.765145 3.116506 1.351597 5.126131 4.440503 2.394580 0.000000 4.562420 6.068337 8.536233 4.976777 7.500773 4.812917 7.233789 7.029988 7.107714 8.001970 7.630869 6.584009 8.546805 8.370790 7.466731 5.652630 0.000000 8.368987 2.249543 4.977746 3.428238 4.350939 1.293327 4.003078 4.056944 3.480035 5.090492 5.171076 3.560387 6.024592 6.057196 4.132464 3.290218 3.860707 0.000000 6.025755 4.725908 7.202475 4.150551 6.149577 3.573284 6.134760 5.954836 5.871764 7.053860 6.739689 5.392852 7.737765 7.592539 6.145563 4.561842 1.464408 2.480890 0.000000 6.940910 3.577794 6.270036 3.614264 5.580926 2.306677 4.896996 4.889961 4.615315 5.772336 5.755619 4.537534 6.533956 6.523881 5.359570 3.967778 2.509265 1.458873 1.346212 0.000000 4.022992 6.527892 9.076670 5.311363 8.324866 5.160732 7.327601 7.219145 7.353011 7.868188 7.660819 7.049226 8.291728 8.189719 8.105363 6.202765 1.407441 4.498460 2.529687 3.041475 0.000000 4.021552 7.190467 9.506361 5.913368 8.214005 6.026737 8.486552 8.181921 8.326136 9.325688 8.769480 7.572753 9.855032 9.591041 8.351465 6.525181 1.405444 4.942831 2.467493 3.739959 2.410410 0.000000 8.998103 2.715703 4.806843 3.917171 3.610631 2.487015 4.796429 4.652621 4.128093 6.062502 5.838696 3.714369 7.016441 6.918750 3.819820 3.372065 4.449610 1.501646 2.990225 2.573108 5.416039 5.200564 0.000000 2.732202 7.909841 10.413855 6.439320 9.629112 6.535582 8.603966 8.465105 8.696567 9.055465 8.786141 8.328075 9.373450 9.239613 9.423982 7.422102 2.435940 5.884521 3.796897 4.427855 1.388795 2.785663 6.750860 0.000000 2.731234 8.472896 10.796886 6.951579 9.536698 7.247972 9.620725 9.309164 9.543123 10.359158 9.777965 8.782640 10.793636 10.513415 9.641880 7.699459 2.441762 6.237813 3.761159 4.942172 2.794754 1.391883 6.582609 2.427903 0.000000 1.766333 8.769546 11.190757 7.164971 10.160953 7.446709 9.655184 9.417831 9.689021 10.221435 9.769220 9.101204 10.560594 10.338947 10.107433 8.078952 2.796094 6.615337 4.259516 5.199167 2.399201 2.393358 7.234855 1.393832 1.389841 0.000000 14.008875 4.148648 1.444793 5.994435 2.659989 5.430442 4.355017 4.191366 4.027819 5.401708 5.151470 3.675449 6.168009 6.061240 2.378663 4.768808 9.553564 5.900305 8.155749 7.287299 10.204269 10.444988 5.463831 11.562716 11.781017 12.275234 0.000000 7.755242 5.153324 5.913147 1.447002 4.914823 4.459118 5.295906 4.310186 5.860186 6.211548 4.468959 3.635344 6.331836 5.539296 4.736906 2.359115 4.319650 3.923463 3.764111 3.714562 4.771280 5.005451 4.228497 5.746036 5.947229 6.257556 7.115558 0.000000 12.351166 1.993980 2.569713 5.269037 4.026795 3.218412 2.155172 3.046474 1.092289 3.048382 4.292481 3.369466 4.298084 4.804778 3.159852 4.519236 8.000598 4.231409 6.693651 5.500848 8.343723 9.157611 4.565947 9.703587 10.420462 10.646964 3.205523 6.558131 0.000000 11.388322 2.072747 4.137496 5.325947 5.294936 2.592588 2.146981 3.436564 1.093766 2.569886 4.552755 4.094151 3.954661 4.770334 4.413902 4.979601 7.264439 3.842353 6.117454 4.805313 7.374483 8.539842 4.685459 8.681967 9.701985 9.746994 4.955987 6.551388 1.774179 0.000000 12.090442 3.942454 4.855273 5.720603 6.471518 4.177921 2.145569 3.400669 2.643279 1.085291 3.849416 4.692753 2.146158 3.388657 5.335417 5.652609 8.382984 5.447778 7.447916 6.118600 8.192415 9.739607 6.473818 9.369391 10.761109 10.578307 5.873980 7.068406 3.150050 2.286286 0.000000 11.256015 5.047322 4.079531 2.911955 4.702443 5.107219 3.398757 2.144478 4.721807 3.848347 1.084138 2.643687 3.388730 2.147402 3.754379 2.958752 7.749987 5.584104 6.916017 6.096679 7.845014 8.777908 6.095176 8.912363 9.752590 9.797876 5.444032 4.099734 5.113682 5.514724 4.933529 0.000000 12.513812 5.795823 5.897630 5.958459 7.520940 5.824670 3.414489 3.896887 4.636728 2.150694 3.393296 5.385321 1.084167 2.156472 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2.622314 4.589609 3.989434 4.785674 7.958255 3.919831 6.867483 6.535067 8.033638 7.221657 9.231969 8.881916 4.322789 0.000000 6.794116 3.844651 6.611743 3.819530 6.242366 2.445798 4.729312 4.867652 4.599853 5.367549 5.598194 4.840647 6.054818 6.156225 5.830607 4.390969 2.780208 2.154551 2.117077 1.085272 2.772256 4.161416 3.518178 4.120791 5.169969 5.134031 7.726015 4.051548 5.599768 4.616371 5.643376 6.038140 6.769599 6.933511 4.865575 3.072392 0.000000 4.861364 5.980115 8.582551 4.973982 8.089805 4.581613 6.559631 6.566262 6.646236 6.976561 6.980013 6.593882 7.386620 7.384672 7.721715 5.899270 2.167284 4.170787 2.778334 2.775480 1.083134 3.401175 5.325760 2.129172 3.877682 3.373414 9.761547 4.709406 7.681932 6.588782 7.253598 7.271051 7.946931 7.946494 6.305451 3.836618 2.144687 0.000000 4.870790 7.194773 9.361729 6.057355 7.869191 6.173262 8.691486 8.330632 8.436528 9.654634 9.004365 7.546671 10.248627 9.942905 8.161862 6.478524 2.155822 4.972311 2.660064 4.005751 3.396208 1.084535 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4.657180 6.190072 4.960240 2.469125 7.044106 6.799140 8.345244 4.299817 0.000000 13.776992 3.841376 2.089779 6.222206 2.667126 5.170902 4.647568 4.645300 3.972637 5.776704 5.781909 4.005850 6.716384 6.720288 2.671955 4.980264 9.250360 5.545065 7.810319 6.984675 9.981039 10.098197 4.961143 11.356353 11.464089 12.021602 1.090964 7.258845 3.134157 4.823069 6.133799 6.130120 7.638935 7.643488 4.994577 7.543224 7.503392 9.587058 9.786839 5.541417 5.397553 3.890395 11.990460 12.165695 0.000000 14.774551 4.637720 2.025140 6.713622 3.714488 5.961821 4.497221 4.543840 4.201218 5.317443 5.404862 4.356557 6.061293 6.102733 3.247407 5.570739 10.335527 6.603272 8.949572 7.985062 10.896624 11.298269 6.318325 12.258549 12.623184 13.046653 1.087715 7.929304 3.244635 5.000317 5.676181 5.807195 6.865307 6.928484 5.824279 8.831220 8.319418 10.373315 11.098542 7.026920 6.732339 5.313735 12.782457 13.391483 1.788681 0.000000 14.425893 5.007349 2.092987 6.278570 2.661707 6.208802 5.179026 4.769171 5.001796 6.239845 5.572842 4.065235 6.863231 6.569734 2.697276 5.000962 10.016491 6.533149 8.635800 7.882574 10.736275 10.815021 5.944625 12.070532 12.144874 12.706396 1.090776 7.289485 4.253235 5.977491 6.806881 5.665715 7.791427 7.322512 4.958196 8.348004 8.392154 10.362964 10.492642 6.680789 6.099597 4.946576 12.695307 12.815622 1.787183 1.788335 0.000000 8.355550 5.911861 6.146437 2.088671 5.011990 5.384524 5.933243 4.778571 6.578540 6.860537 4.772714 3.984042 6.862791 5.901789 4.947958 2.700481 5.203244 4.851665 4.701026 4.753549 5.705406 5.700288 4.934518 6.572208 6.571316 6.952723 7.288290 1.092257 7.169340 7.361012 7.790187 4.170130 7.792878 6.228080 2.579827 4.700488 5.140300 5.721481 5.705924 5.801230 4.121496 5.316371 7.180379 7.177017 7.516453 8.132979 7.303188 0.000000 7.038531 5.698519 6.716456 2.035796 5.915254 4.808338 5.648567 4.770921 6.307620 6.373657 4.756352 4.387346 6.375855 5.616460 5.623398 3.236106 4.043485 4.345028 3.820245 3.809146 4.206629 4.781827 4.916718 5.041572 5.537703 5.636446 7.988831 1.087872 7.117061 6.869875 7.192611 4.438958 7.197722 5.960942 3.525058 4.210707 3.902083 4.112762 5.108826 5.705478 4.325256 5.519842 5.533109 6.316008 8.148441 8.739554 8.227033 1.787292 0.000000 7.355972 4.958539 6.066206 2.092639 4.793558 4.217094 5.609171 4.771088 5.897228 6.641454 5.196946 3.913298 6.960761 6.308931 4.814021 2.624048 3.617740 3.400146 2.943781 3.141215 4.348833 4.198384 3.503014 5.387757 5.270599 5.770160 7.151455 1.091235 6.578582 6.558969 7.408449 4.942146 7.911489 6.865180 2.439975 2.916068 3.722444 4.449660 4.173493 4.237650 2.707898 4.150357 6.137720 5.952129 7.133234 8.032461 7.344739 1.794942 1.783572 0.000000 C22H22ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.921,.88,.264;-2.2478,-.7839,-1.757;-4.8284,-1.0675,.2826;-.6564,.4397,1.8073;-3.4028,-2.5784,1.1528;-.9561,-.2399,-1.6923;-3.2792,1.3244,-.9266;-3.0991,1.0725,.4491;-3.2042,.2569,-1.9997;-3.5849,2.6246,-1.3434;-3.2221,2.1376,1.3532;-2.7534,-.2696,.9968;-3.721,3.6699,-.4332;-3.534,3.425,.9258;-3.6505,-1.419,.8364;-1.5932,-.5028,1.6497;3.6679,-.6257,-.4139;-.0823,-1.0671,-1.2181;2.3189,-1.1637,-.6018;1.2595,-.5052,-1.1081;4.0188,.7072,-.699;4.6672,-1.4768,.0884;-.36,-2.4789,-.7885;5.3126,1.1694,-.4957;5.9684,-1.0294,.298;6.2758,.2932,.0017;-5.7565,-2.1368,-.0049;.5444,.0225,2.4986;-4.1522,-.2814,-2.0686;-2.9979,.7218,-2.968;-3.7109,2.8195,-2.4036;-3.0775,1.9413,2.4096;-3.9597,4.6673,-.7847;-3.6285,4.2278,1.6482;-1.3694,-1.4839,2.0573;2.1967,-2.1937,-.2805;1.3536,.524,-1.4395;3.2782,1.3995,-1.0803;4.4218,-2.5078,.3187;.1749,-3.1726,-1.4442;.0077,-2.6402,.2271;-1.4204,-2.7115,-.8178;5.5693,2.1975,-.7176;6.7257,-1.6991,.6853;-5.3063,-2.8514,-.6953;-6.6161,-1.6552,-.4657;-6.053,-2.6426,.9149;.3122,-.2083,3.5407;1.2291,.8661,2.4455;.9845,-.8442,2.0027; 0.3262525 0.0694430 0.0651004 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= 756 RedAO= T EigKep= 1.02D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.85D-07 NBFU= 751 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= 761 761 761 761 761 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.77992751466 -1667.77992751473 -0.000000000072 -1667.77992751 2 1.661615963387e+03 -9.265378757813e+03 3.258348034787e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 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. PT2355.400S 2022-04-30T11:50:31.000 -101.55991 -19.17462 -19.17222 -19.17038 -19.11398 -14.36225 -10.30987 -10.24778 -10.24283 -10.22300 -10.22297 -10.21825 -10.21690 -10.19598 -10.19316 -10.18960 -10.18905 -10.18885 -10.18634 -10.18620 -10.18540 -10.18525 -10.18073 -10.17581 -10.17546 -10.17481 -10.17412 -10.16410 -9.47448 -7.23887 -7.22947 -7.22906 -1.11136 -1.09312 -1.08692 -1.02130 -0.89925 -0.89450 -0.86859 -0.85124 -0.81640 -0.79779 -0.76987 -0.76452 -0.74570 -0.74187 -0.73905 -0.71524 -0.69884 -0.68054 -0.63831 -0.62668 -0.62064 -0.60188 -0.59970 -0.58079 -0.55879 -0.54716 -0.53263 -0.52333 -0.51578 -0.50389 -0.49731 -0.49187 -0.48713 -0.48283 -0.47777 -0.47265 -0.47117 -0.46482 -0.45335 -0.44765 -0.43842 -0.43451 -0.43353 -0.42489 -0.42179 -0.41910 -0.41149 -0.40695 -0.40554 -0.39970 -0.38501 -0.37907 -0.37574 -0.36823 -0.36480 -0.36334 -0.36075 -0.35687 -0.35611 -0.35263 -0.34593 -0.34220 -0.32281 -0.31419 -0.31052 -0.29862 -0.28775 -0.27302 -0.27188 -0.26369 -0.25285 -0.23514 -0.22075 -0.06961 -0.04629 -0.02751 -0.02087 -0.01912 -0.00273 0.00320 0.00709 0.00965 0.01455 0.02033 0.02417 0.02639 0.03196 0.03759 0.03987 0.04015 0.04298 0.04478 0.05111 0.05200 0.05589 0.06054 0.06247 0.06297 0.06617 0.06683 0.07056 0.07548 0.07817 0.07973 0.08294 0.08624 0.08830 0.09101 0.09206 0.09708 0.10089 0.10235 0.10469 0.10739 0.11083 0.11652 0.12008 0.12125 0.12403 0.12672 0.12830 0.13037 0.13339 0.13879 0.13896 0.14143 0.14299 0.14648 0.14958 0.14974 0.15243 0.15486 0.15878 0.16033 0.16286 0.16351 0.16620 0.16656 0.17071 0.17409 0.17570 0.17671 0.17977 0.18312 0.18753 0.18861 0.18972 0.19479 0.19594 0.19771 0.20146 0.20383 0.20621 0.20727 0.20799 0.21070 0.21403 0.21516 0.21667 0.21990 0.22137 0.22388 0.22515 0.22719 0.22841 0.23182 0.23394 0.23469 0.23706 0.23766 0.24025 0.24313 0.24601 0.24816 0.25332 0.25704 0.26010 0.26144 0.26320 0.26707 0.26824 0.27349 0.27480 0.27668 0.28070 0.28302 0.28636 0.28911 0.29190 0.29541 0.29662 0.30223 0.30420 0.30738 0.30962 0.31154 0.31177 0.31534 0.31911 0.32152 0.32549 0.33203 0.33372 0.33922 0.34093 0.34340 0.34603 0.34724 0.35165 0.35686 0.35958 0.36252 0.36483 0.37034 0.37095 0.38023 0.38082 0.38855 0.39219 0.39515 0.39924 0.40151 0.40526 0.41373 0.41678 0.42178 0.43417 0.44309 0.44643 0.45312 0.45682 0.45704 0.45869 0.46171 0.46652 0.47784 0.48044 0.48736 0.49400 0.49866 0.50724 0.50962 0.51250 0.51638 0.52556 0.53004 0.53334 0.53820 0.54919 0.54967 0.55346 0.55572 0.55932 0.56326 0.56547 0.56846 0.57456 0.57840 0.58224 0.58387 0.58630 0.59054 0.59890 0.60194 0.60952 0.61400 0.61900 0.62221 0.62945 0.63474 0.63653 0.64701 0.65101 0.65525 0.65745 0.66151 0.66377 0.66808 0.67141 0.67723 0.68335 0.68668 0.68835 0.69120 0.69418 0.69983 0.70119 0.70760 0.70922 0.71392 0.72049 0.72215 0.72591 0.73091 0.73262 0.74057 0.74357 0.74483 0.74645 0.75333 0.75687 0.76050 0.76833 0.77060 0.77629 0.78444 0.78670 0.79221 0.79904 0.80091 0.80727 0.81377 0.82273 0.82819 0.83558 0.84193 0.84422 0.84544 0.84869 0.85390 0.86044 0.86183 0.86404 0.86897 0.87021 0.87400 0.88745 0.89261 0.90748 0.91619 0.91701 0.91749 0.92806 0.93208 0.93319 0.94110 0.94769 0.96084 0.96225 0.97121 0.97917 0.98967 0.99205 0.99383 1.00032 1.00982 1.01081 1.02184 1.02819 1.03139 1.03603 1.04928 1.05535 1.06543 1.06813 1.07287 1.07451 1.07778 1.08383 1.08754 1.09168 1.09595 1.10464 1.11305 1.12009 1.12243 1.13251 1.14001 1.15184 1.15540 1.16683 1.17590 1.18146 1.19051 1.21041 1.21498 1.21583 1.22594 1.23536 1.23720 1.24681 1.25197 1.27393 1.27844 1.29347 1.30031 1.31500 1.32343 1.32577 1.34111 1.34236 1.37030 1.38353 1.39019 1.40327 1.41476 1.42174 1.42970 1.44424 1.44925 1.45484 1.45747 1.47467 1.47715 1.48703 1.49229 1.50079 1.50377 1.50992 1.51983 1.52457 1.52979 1.53900 1.54459 1.54850 1.55556 1.55685 1.56526 1.56984 1.57353 1.57862 1.58063 1.58413 1.59158 1.59758 1.60620 1.61149 1.61980 1.62821 1.63515 1.63815 1.64510 1.64938 1.65557 1.66631 1.67332 1.68631 1.69337 1.69776 1.70734 1.71505 1.71939 1.72033 1.72959 1.73225 1.73682 1.74553 1.75403 1.75874 1.76041 1.76479 1.77314 1.78221 1.78887 1.79381 1.80166 1.80722 1.81803 1.82896 1.83482 1.84595 1.85568 1.86008 1.86596 1.86778 1.88190 1.89524 1.89735 1.90388 1.90944 1.91322 1.91570 1.92176 1.92687 1.93980 1.94602 1.95133 1.95791 1.96309 1.97129 1.97827 1.98245 1.98734 1.99493 2.00076 2.01139 2.02785 2.03960 2.04873 2.05556 2.05663 2.05838 2.07262 2.07619 2.08936 2.09442 2.09897 2.11734 2.11899 2.13723 2.14159 2.15120 2.15929 2.16336 2.17764 2.18816 2.20247 2.21371 2.22469 2.23219 2.24056 2.24888 2.25458 2.26505 2.27212 2.28174 2.29355 2.30572 2.31965 2.32143 2.34746 2.36408 2.36851 2.38979 2.40555 2.41292 2.41426 2.42733 2.43526 2.44620 2.46316 2.46791 2.49091 2.50353 2.50857 2.52027 2.52905 2.53596 2.53926 2.54044 2.55789 2.56714 2.57613 2.58452 2.59426 2.61184 2.61314 2.61805 2.62661 2.63181 2.63702 2.65174 2.65468 2.66377 2.66749 2.67481 2.68665 2.69878 2.70683 2.71275 2.71732 2.72188 2.73198 2.73750 2.74020 2.75398 2.75889 2.76153 2.76921 2.77748 2.78106 2.78567 2.78896 2.79281 2.79892 2.80718 2.81586 2.82270 2.83431 2.84135 2.84719 2.85605 2.86248 2.86497 2.86595 2.88106 2.88611 2.89806 2.90962 2.91960 2.93184 2.93975 2.94848 2.95094 2.97038 2.98568 3.00079 3.01517 3.02705 3.03407 3.04767 3.05428 3.06575 3.07727 3.08731 3.09265 3.11202 3.12021 3.13174 3.13461 3.14082 3.15905 3.18822 3.19488 3.20542 3.21705 3.22490 3.23369 3.24201 3.25359 3.25813 3.29610 3.32719 3.34646 3.35674 3.36737 3.37732 3.40586 3.42495 3.43910 3.44528 3.46382 3.50193 3.55205 3.55942 3.58196 3.58963 3.60337 3.60496 3.61603 3.66281 3.66871 3.76571 3.79798 3.79910 3.80889 3.81885 3.82976 3.85159 3.85658 3.86622 3.88716 3.94741 4.00047 4.01634 4.03076 4.04369 4.04517 4.06910 4.08135 4.10029 4.12690 4.14490 4.14928 4.17372 4.20422 4.30939 4.33618 4.36362 4.40307 4.42969 4.58715 4.79628 4.83302 4.85680 5.07185 5.09794 5.11024 5.18950 5.24317 5.40824 5.42884 5.50372 5.64328 5.77265 5.79503 5.89320 9.77262 23.55631 23.63861 23.76904 23.82116 23.86282 23.88528 23.91771 23.92587 23.93472 23.94467 23.94496 23.97196 23.99282 24.02379 24.02719 24.05768 24.09701 24.09724 24.16876 24.18380 24.21292 24.22617 25.82219 26.12281 26.58831 35.59344 49.91531 49.95001 49.98088 50.04757 215.76354 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.355409 0.159611 -0.086226 -0.012291 -0.391816 -0.399562 0.319187 -0.081468 -0.434435 -0.103221 0.035056 0.398749 -0.158527 -0.436080 -0.198222 -0.597742 1.333607 -0.080859 0.195797 -0.581500 -0.811481 -0.516360 -0.839722 -0.828866 -0.581964 0.845928 -0.226408 -0.250625 0.224236 0.177781 0.158355 0.155143 0.164200 0.165075 0.195652 0.171586 0.166151 0.177130 0.169961 0.196246 0.196071 0.187343 0.184311 0.185513 0.183094 0.183040 0.180482 0.182357 0.182405 0.187896 -0.00000 0.4428 -0.6404 1.2782 1.4967 -180.1179 -163.7886 -164.9620 -12.6738 11.9280 -0.9508 -10.4951 5.8343 4.6608 -12.6738 11.9280 -0.9508 -314.3201 29.8280 34.1159 17.2909 -67.4993 -39.7448 -32.0299 12.5811 -16.4845 -28.0496 -18045.8150 -2801.3936 -1506.0532 85.0598 284.8969 -155.8005 50.3149 67.9361 -17.8542 -3087.4026 -3118.5050 -735.2274 -48.0460 72.4802 -27.2727 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS26 APULGAR 2022-04-30T00:00:00.000 0 Wavefunction enoxystrobin CONF35 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.7799275 RMSD=5.322e-09 Dipole=0.2844439,-0.499877,0.1263116 Quadrupole=0.1032746,-2.2105614,2.1072868,-13.7182881,-3.655912,-2.7490972 PG=C01 [X(C22H22Cl1N1O4)] 0 7.2540910005 2.1400282927 2.3081801679 0 -2.1261232743 0.4297538927 -2.0901082529 0 -4.3182227188 -1.9917553023 -1.6097936567 0 -0.6478715603 -1.4084003935 1.2520080042 0 -2.4420025546 -3.1643675359 -2.0308380463 0 -1.048730318 0.9810448194 -1.3801917214 0 -3.6486219603 0.6447792163 -0.1321348231 0 -3.2803702491 -0.5587487523 0.5037775818 0 -3.3621305999 0.9555038547 -1.5875011416 0 -4.3562234819 1.6074339837 0.5961847957 0 -3.6270252846 -0.7457964342 1.8497749497 0 -2.5107231332 -1.6399210124 -0.1739206455 0 -4.7090146682 1.4016272872 1.9277036048 0 -4.33776151 0.2170017787 2.5606210911 0 -3.0443725327 -2.3447005499 -1.3446117554 0 -1.2793013123 -2.013591132 0.239339849 0 3.5819137912 0.8538800004 -0.0743838705 0 0.0671399797 0.3633073293 -1.5945036001 0 2.4372860177 0.3914532496 -0.8620883515 0 1.1910177602 0.899731506 -0.8345964779 0 3.5019380769 1.8856692641 0.8795052613 0 4.8267391397 0.2307557645 -0.2677705357 0 0.2527371379 -0.8101008156 -2.5129851354 0 4.6174940569 2.2815263539 1.6058554808 0 5.954311151 0.6153465169 0.4519586709 0 5.834825952 1.6402504524 1.3830625302 0 -4.9161247685 -2.5581679002 -2.7968559162 0 0.679264329 -1.902266337 1.5497035853 0 -4.1141031765 0.4933771224 -2.2309843655 0 -3.3879904228 2.0375395577 -1.7451499055 0 -4.6280141106 2.5384593766 0.1091756371 0 -3.3374549945 -1.6699839794 2.3369939596 0 -5.2586871224 2.1647006671 2.4671459978 0 -4.5970799185 0.0425388322 3.5987366509 0 -0.7436478429 -2.8168208314 -0.2573841651 0 2.6500023074 -0.4515549966 -1.5124373445 0 0.9507831508 1.7437676907 -0.1960773867 0 2.5605978627 2.3878730625 1.0661855005 0 4.9143226878 -0.5690489045 -0.9949967507 0 0.9056641342 -0.5248199761 -3.3433204885 0 0.7409287729 -1.6287666099 -1.9800353858 0 -0.6918450446 -1.166835812 -2.9126359696 0 4.5423809662 3.0756683975 2.3378735721 0 6.9055223706 0.1245079011 0.2897918802 0 -4.3408336565 -2.2764581056 -3.6799650775 0 -5.9164373882 -2.133738089 -2.8454081266 0 -4.9685569655 -3.6447334915 -2.7167366401 0 0.6188074401 -2.9241338318 1.9306987137 0 1.0806391031 -1.2407063162 2.314361394 0 1.3067172909 -1.8618905862 0.6578141316 Gaussian 16 30-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.2541,2.14,2.3082;-2.1261,.4298,-2.0901;-4.3182,-1.9918,-1.6098;-.6479,-1.4084,1.252;-2.442,-3.1644,-2.0308;-1.0487,.981,-1.3802;-3.6486,.6448,-.1321;-3.2804,-.5587,.5038;-3.3621,.9555,-1.5875;-4.3562,1.6074,.5962;-3.627,-.7458,1.8498;-2.5107,-1.6399,-.1739;-4.709,1.4016,1.9277;-4.3378,.217,2.5606;-3.0444,-2.3447,-1.3446;-1.2793,-2.0136,.2393;3.5819,.8539,-.0744;.0671,.3633,-1.5945;2.4373,.3915,-.8621;1.191,.8997,-.8346;3.5019,1.8857,.8795;4.8267,.2308,-.2678;.2527,-.8101,-2.513;4.6175,2.2815,1.6059;5.9543,.6153,.452;5.8348,1.6402,1.3831;-4.9161,-2.5582,-2.7969;.6793,-1.9023,1.5497;-4.1141,.4934,-2.231;-3.388,2.0375,-1.7451;-4.628,2.5385,.1092;-3.3375,-1.67,2.337;-5.2587,2.1647,2.4671;-4.5971,.0425,3.5987;-.7436,-2.8168,-.2574;2.65,-.4516,-1.5124;.9508,1.7438,-.1961;2.5606,2.3879,1.0662;4.9143,-.569,-.995;.9057,-.5248,-3.3433;.7409,-1.6288,-1.98;-.6918,-1.1668,-2.9126;4.5424,3.0757,2.3379;6.9055,.1245,.2898;-4.3408,-2.2765,-3.68;-5.9164,-2.1337,-2.8454;-4.9686,-3.6447,-2.7167;.6188,-2.9241,1.9307;1.0806,-1.2407,2.3144;1.3067,-1.8619,.6578; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/water/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 enoxystrobin CONF35 water 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 49 50 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 784 A 756 A 756 1201 784 105 105 2677.6767056782 50 50 50 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 -0.0587051679 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.500400 0.000000 12.897310 3.301471 0.000000 8.726274 4.090694 4.690596 0.000000 11.873413 3.608462 2.252221 4.132724 0.000000 9.158830 1.403096 4.424911 3.577515 4.421424 0.000000 11.272092 2.489558 3.095667 3.890489 4.423867 2.903473 0.000000 11.023345 3.006271 2.756416 2.865625 3.730467 3.301594 1.410132 0.000000 11.370294 1.434134 3.098539 4.584546 4.244588 2.322811 1.515493 2.583233 0.000000 11.747935 3.684623 4.221605 4.824649 5.773697 3.903580 1.399233 2.420402 2.486306 0.000000 11.266624 4.376906 3.741495 3.109940 4.723656 4.479093 2.421184 1.402450 3.844406 2.764220 0.000000 10.761061 2.846620 2.335075 2.357348 2.403498 3.234498 2.552727 1.490156 3.075603 3.813692 2.478091 0.000000 11.991910 4.874287 4.917484 4.984546 6.454278 4.951438 2.437250 2.812768 3.790750 1.392753 2.405868 4.301201 0.000000 11.752991 5.154211 4.719253 4.239067 6.009081 5.189556 2.812266 2.439359 4.324831 2.406793 1.391915 3.776764 1.393467 0.000000 11.811606 3.016048 1.348179 3.655449 1.227033 3.878716 3.282104 2.581058 3.324352 4.594237 3.619404 1.466974 5.245384 4.846237 0.000000 9.713467 3.480427 3.557361 1.338079 2.798190 3.412314 3.580308 2.488126 4.060917 4.765145 3.116506 1.351597 5.126131 4.440503 2.394580 0.000000 4.562420 6.068337 8.536233 4.976777 7.500773 4.812917 7.233789 7.029988 7.107714 8.001970 7.630869 6.584009 8.546805 8.370790 7.466731 5.652630 0.000000 8.368987 2.249543 4.977746 3.428238 4.350939 1.293327 4.003078 4.056944 3.480035 5.090492 5.171076 3.560387 6.024592 6.057196 4.132464 3.290218 3.860707 0.000000 6.025755 4.725908 7.202475 4.150551 6.149577 3.573284 6.134760 5.954836 5.871764 7.053860 6.739689 5.392852 7.737765 7.592539 6.145563 4.561842 1.464408 2.480890 0.000000 6.940910 3.577794 6.270036 3.614264 5.580926 2.306677 4.896996 4.889961 4.615315 5.772336 5.755619 4.537534 6.533956 6.523881 5.359570 3.967778 2.509265 1.458873 1.346212 0.000000 4.022992 6.527892 9.076670 5.311363 8.324866 5.160732 7.327601 7.219145 7.353011 7.868188 7.660819 7.049226 8.291728 8.189719 8.105363 6.202765 1.407441 4.498460 2.529687 3.041475 0.000000 4.021552 7.190467 9.506361 5.913368 8.214005 6.026737 8.486552 8.181921 8.326136 9.325688 8.769480 7.572753 9.855032 9.591041 8.351465 6.525181 1.405444 4.942831 2.467493 3.739959 2.410410 0.000000 8.998103 2.715703 4.806843 3.917171 3.610631 2.487015 4.796429 4.652621 4.128093 6.062502 5.838696 3.714369 7.016441 6.918750 3.819820 3.372065 4.449610 1.501646 2.990225 2.573108 5.416039 5.200564 0.000000 2.732202 7.909841 10.413855 6.439320 9.629112 6.535582 8.603966 8.465105 8.696567 9.055465 8.786141 8.328075 9.373450 9.239613 9.423982 7.422102 2.435940 5.884521 3.796897 4.427855 1.388795 2.785663 6.750860 0.000000 2.731234 8.472896 10.796886 6.951579 9.536698 7.247972 9.620725 9.309164 9.543123 10.359158 9.777965 8.782640 10.793636 10.513415 9.641880 7.699459 2.441762 6.237813 3.761159 4.942172 2.794754 1.391883 6.582609 2.427903 0.000000 1.766333 8.769546 11.190757 7.164971 10.160953 7.446709 9.655184 9.417831 9.689021 10.221435 9.769220 9.101204 10.560594 10.338947 10.107433 8.078952 2.796094 6.615337 4.259516 5.199167 2.399201 2.393358 7.234855 1.393832 1.389841 0.000000 14.008875 4.148648 1.444793 5.994435 2.659989 5.430442 4.355017 4.191366 4.027819 5.401708 5.151470 3.675449 6.168009 6.061240 2.378663 4.768808 9.553564 5.900305 8.155749 7.287299 10.204269 10.444988 5.463831 11.562716 11.781017 12.275234 0.000000 7.755242 5.153324 5.913147 1.447002 4.914823 4.459118 5.295906 4.310186 5.860186 6.211548 4.468959 3.635344 6.331836 5.539296 4.736906 2.359115 4.319650 3.923463 3.764111 3.714562 4.771280 5.005451 4.228497 5.746036 5.947229 6.257556 7.115558 0.000000 12.351166 1.993980 2.569713 5.269037 4.026795 3.218412 2.155172 3.046474 1.092289 3.048382 4.292481 3.369466 4.298084 4.804778 3.159852 4.519236 8.000598 4.231409 6.693651 5.500848 8.343723 9.157611 4.565947 9.703587 10.420462 10.646964 3.205523 6.558131 0.000000 11.388322 2.072747 4.137496 5.325947 5.294936 2.592588 2.146981 3.436564 1.093766 2.569886 4.552755 4.094151 3.954661 4.770334 4.413902 4.979601 7.264439 3.842353 6.117454 4.805313 7.374483 8.539842 4.685459 8.681967 9.701985 9.746994 4.955987 6.551388 1.774179 0.000000 12.090442 3.942454 4.855273 5.720603 6.471518 4.177921 2.145569 3.400669 2.643279 1.085291 3.849416 4.692753 2.146158 3.388657 5.335417 5.652609 8.382984 5.447778 7.447916 6.118600 8.192415 9.739607 6.473818 9.369391 10.761109 10.578307 5.873980 7.068406 3.150050 2.286286 0.000000 11.256015 5.047322 4.079531 2.911955 4.702443 5.107219 3.398757 2.144478 4.721807 3.848347 1.084138 2.643687 3.388730 2.147402 3.754379 2.958752 7.749987 5.584104 6.916017 6.096679 7.845014 8.777908 6.095176 8.912363 9.752590 9.797876 5.444032 4.099734 5.113682 5.514724 4.933529 0.000000 12.513812 5.795823 5.897630 5.958459 7.520940 5.824670 3.414489 3.896887 4.636728 2.150694 3.393296 5.385321 1.084167 2.156472 6.306139 6.185204 9.291601 6.935881 8.570660 7.355294 8.907694 10.627123 8.001684 9.914354 11.497513 11.158688 7.080434 7.255425 5.116231 4.610761 2.469305 4.291023 0.000000 12.104348 6.214380 5.598652 4.817531 6.827937 6.185572 3.896366 3.416730 5.408851 3.394440 2.149731 4.627796 2.156850 1.084144 5.704954 5.149842 9.002557 6.987674 8.336846 7.341069 8.739877 10.187918 7.848622 9.689841 11.025524 10.783624 6.911517 5.985032 5.867041 5.830870 4.290409 2.472121 2.494352 0.000000 9.752759 3.976225 3.909902 2.066661 2.479987 3.972097 4.520756 3.480405 4.780805 5.775233 4.128332 2.124762 6.188218 5.482963 2.588107 1.085743 5.676092 3.543795 4.558183 4.229523 6.436686 6.349570 3.179221 7.629328 7.559471 8.113746 4.891358 2.475208 5.119812 5.724579 6.625835 3.843679 7.254254 6.155854 0.000000 6.520050 4.890990 7.137076 4.408365 5.792806 3.968684 6.540631 6.264657 6.175046 7.600850 7.126859 5.462319 8.332106 8.115763 6.003172 4.576910 2.154209 2.709597 1.085755 2.100971 3.451058 2.598639 2.622314 4.589609 3.989434 4.785674 7.958255 3.919831 6.867483 6.535067 8.033638 7.221657 9.231969 8.881916 4.322789 0.000000 6.794116 3.844651 6.611743 3.819530 6.242366 2.445798 4.729312 4.867652 4.599853 5.367549 5.598194 4.840647 6.054818 6.156225 5.830607 4.390969 2.780208 2.154551 2.117077 1.085272 2.772256 4.161416 3.518178 4.120791 5.169969 5.134031 7.726015 4.051548 5.599768 4.616371 5.643376 6.038140 6.769599 6.933511 4.865575 3.072392 0.000000 4.861364 5.980115 8.582551 4.973982 8.089805 4.581613 6.559631 6.566262 6.646236 6.976561 6.980013 6.593882 7.386620 7.384672 7.721715 5.899270 2.167284 4.170787 2.778334 2.775480 1.083134 3.401175 5.325760 2.129172 3.877682 3.373414 9.761547 4.709406 7.681932 6.588782 7.253598 7.271051 7.946931 7.946494 6.305451 3.836618 2.144687 0.000000 4.870790 7.194773 9.361729 6.057355 7.869191 6.173262 8.691486 8.330632 8.436528 9.654634 9.004365 7.546671 10.248627 9.942905 8.161862 6.478524 2.155822 4.972311 2.660064 4.005751 3.396208 1.084535 4.908439 3.870183 2.139637 3.373944 10.190240 5.117488 9.174360 8.734153 10.096138 8.966942 11.088280 10.580322 6.132633 2.325660 4.658008 4.304867 0.000000 8.907491 3.416649 5.696140 4.930642 4.460571 3.152961 5.693961 5.685437 4.846476 6.910403 6.896546 4.791685 7.938483 7.930973 4.786397 4.452636 4.443993 2.133132 3.056458 2.899046 5.512110 5.040311 1.094146 6.793203 6.418174 7.163998 6.190828 5.088251 5.241382 5.249315 7.205901 7.182021 8.887872 8.876612 4.182882 2.529865 3.879905 5.537719 4.646065 0.000000 8.661056 3.531234 5.085652 3.524689 3.534360 3.220840 5.277490 4.846144 4.864939 6.564363 5.875892 3.719599 7.359048 7.058153 3.904463 3.025731 4.226847 2.137986 2.865087 2.812101 5.305790 4.804531 1.092053 6.570903 6.174949 6.924210 5.790789 3.540856 5.304508 5.526748 7.110283 5.938994 8.376348 7.900019 2.565729 2.291078 3.821064 5.359482 4.417071 1.761926 0.000000 10.066289 2.298435 3.940622 4.171876 2.798348 2.662545 4.444735 4.329216 3.659335 5.782393 5.610090 3.321549 6.794376 6.720436 3.062752 3.316180 5.513981 2.157515 4.052712 3.483407 6.425414 6.277209 1.085917 7.777985 7.659508 8.302421 4.449017 4.725809 3.864299 4.347441 6.193059 5.900087 7.803668 7.688395 3.126579 3.693254 4.306917 6.248629 5.955150 1.774742 1.770866 0.000000 2.868741 8.430708 10.944092 6.944400 10.334665 7.033632 8.893969 8.818636 9.076617 9.185551 9.032222 8.848286 9.410578 9.331587 10.024965 8.012265 3.417284 6.545859 4.677199 5.102049 2.150688 3.868303 7.551892 1.082661 3.406377 2.154647 12.147794 6.350175 10.123113 8.979954 9.452610 9.198534 9.844161 9.711817 8.330600 5.554034 4.592869 2.453104 4.952810 7.646253 7.431493 8.541886 0.000000 2.873624 9.344930 11.578404 7.767202 10.177340 8.172676 10.575380 10.211025 10.470887 11.363092 10.682955 9.591346 11.798782 11.470687 10.381169 8.459631 3.422131 7.097258 4.622037 5.875439 3.877349 2.154879 7.279327 3.408787 1.082600 2.153859 12.509016 6.667944 11.310284 10.665697 11.784831 10.598576 12.524825 11.969365 8.213442 4.657180 6.190072 4.960240 2.469125 7.044106 6.799140 8.345244 4.299817 0.000000 13.776992 3.841376 2.089779 6.222206 2.667126 5.170902 4.647568 4.645300 3.972637 5.776704 5.781909 4.005850 6.716384 6.720288 2.671955 4.980264 9.250360 5.545065 7.810319 6.984675 9.981039 10.098197 4.961143 11.356353 11.464089 12.021602 1.090964 7.258845 3.134157 4.823069 6.133799 6.130120 7.638935 7.643488 4.994577 7.543224 7.503392 9.587058 9.786839 5.541417 5.397553 3.890395 11.990460 12.165695 0.000000 14.774551 4.637720 2.025140 6.713622 3.714488 5.961821 4.497221 4.543840 4.201218 5.317443 5.404862 4.356557 6.061293 6.102733 3.247407 5.570739 10.335527 6.603272 8.949572 7.985062 10.896624 11.298269 6.318325 12.258549 12.623184 13.046653 1.087715 7.929304 3.244635 5.000317 5.676181 5.807195 6.865307 6.928484 5.824279 8.831220 8.319418 10.373315 11.098542 7.026920 6.732339 5.313735 12.782457 13.391483 1.788681 0.000000 14.425893 5.007349 2.092987 6.278570 2.661707 6.208802 5.179026 4.769171 5.001796 6.239845 5.572842 4.065235 6.863231 6.569734 2.697276 5.000962 10.016491 6.533149 8.635800 7.882574 10.736275 10.815021 5.944625 12.070532 12.144874 12.706396 1.090776 7.289485 4.253235 5.977491 6.806881 5.665715 7.791427 7.322512 4.958196 8.348004 8.392154 10.362964 10.492642 6.680789 6.099597 4.946576 12.695307 12.815622 1.787183 1.788335 0.000000 8.355550 5.911861 6.146437 2.088671 5.011990 5.384524 5.933243 4.778571 6.578540 6.860537 4.772714 3.984042 6.862791 5.901789 4.947958 2.700481 5.203244 4.851665 4.701026 4.753549 5.705406 5.700288 4.934518 6.572208 6.571316 6.952723 7.288290 1.092257 7.169340 7.361012 7.790187 4.170130 7.792878 6.228080 2.579827 4.700488 5.140300 5.721481 5.705924 5.801230 4.121496 5.316371 7.180379 7.177017 7.516453 8.132979 7.303188 0.000000 7.038531 5.698519 6.716456 2.035796 5.915254 4.808338 5.648567 4.770921 6.307620 6.373657 4.756352 4.387346 6.375855 5.616460 5.623398 3.236106 4.043485 4.345028 3.820245 3.809146 4.206629 4.781827 4.916718 5.041572 5.537703 5.636446 7.988831 1.087872 7.117061 6.869875 7.192611 4.438958 7.197722 5.960942 3.525058 4.210707 3.902083 4.112762 5.108826 5.705478 4.325256 5.519842 5.533109 6.316008 8.148441 8.739554 8.227033 1.787292 0.000000 7.355972 4.958539 6.066206 2.092639 4.793558 4.217094 5.609171 4.771088 5.897228 6.641454 5.196946 3.913298 6.960761 6.308931 4.814021 2.624048 3.617740 3.400146 2.943781 3.141215 4.348833 4.198384 3.503014 5.387757 5.270599 5.770160 7.151455 1.091235 6.578582 6.558969 7.408449 4.942146 7.911489 6.865180 2.439975 2.916068 3.722444 4.449660 4.173493 4.237650 2.707898 4.150357 6.137720 5.952129 7.133234 8.032461 7.344739 1.794942 1.783572 0.000000 C22H22ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.921,.88,.264;-2.2478,-.7839,-1.757;-4.8284,-1.0675,.2826;-.6564,.4397,1.8073;-3.4028,-2.5784,1.1528;-.9561,-.2399,-1.6923;-3.2792,1.3244,-.9266;-3.0991,1.0725,.4491;-3.2042,.2569,-1.9997;-3.5849,2.6246,-1.3434;-3.2221,2.1376,1.3532;-2.7534,-.2696,.9968;-3.721,3.6699,-.4332;-3.534,3.425,.9258;-3.6505,-1.419,.8364;-1.5932,-.5028,1.6497;3.6679,-.6257,-.4139;-.0823,-1.0671,-1.2181;2.3189,-1.1637,-.6018;1.2595,-.5052,-1.1081;4.0188,.7072,-.699;4.6672,-1.4768,.0884;-.36,-2.4789,-.7885;5.3126,1.1694,-.4957;5.9684,-1.0294,.298;6.2758,.2932,.0017;-5.7565,-2.1368,-.0049;.5444,.0225,2.4986;-4.1522,-.2814,-2.0686;-2.9979,.7218,-2.968;-3.7109,2.8195,-2.4036;-3.0775,1.9413,2.4096;-3.9597,4.6673,-.7847;-3.6285,4.2278,1.6482;-1.3694,-1.4839,2.0573;2.1967,-2.1937,-.2805;1.3536,.524,-1.4395;3.2782,1.3995,-1.0803;4.4218,-2.5078,.3187;.1749,-3.1726,-1.4442;.0077,-2.6402,.2271;-1.4204,-2.7115,-.8178;5.5693,2.1975,-.7176;6.7257,-1.6991,.6853;-5.3063,-2.8514,-.6953;-6.6161,-1.6552,-.4657;-6.053,-2.6426,.9149;.3122,-.2083,3.5407;1.2291,.8661,2.4455;.9845,-.8442,2.0027; 0.3262525 0.0694430 0.0651004 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= 756 RedAO= T EigKep= 1.02D-06 NBF= 756 NBsUse= 751 1.00D-06 EigRej= 8.85D-07 NBFU= 751 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= 761 761 761 761 761 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.77992751466 -1667.77992751462 0.000000000039 -1667.77992751 2 1.661615963388e+03 -9.265378757813e+03 3.258348034787e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773623155 LenY= 3773007715 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 3.7746 328.47 0.6839 0.000 104 106 -0.24419 105 106 0.65052 -1667.64121365 2 Singlet-A 3.9648 312.72 0.2751 0.000 104 106 0.65636 105 106 0.22868 105 107 0.10338 3 Singlet-A 4.1767 296.85 0.1170 0.000 105 106 -0.12439 105 107 0.68565 4 Singlet-A 4.4342 279.61 0.0179 0.000 99 106 -0.13608 103 106 0.67159 105 108 -0.10466 5 Singlet-A 4.4738 277.13 0.0362 0.000 100 106 0.13029 101 106 -0.36525 103 106 0.12198 105 108 0.55945 6 Singlet-A 4.6211 268.30 0.1956 0.000 102 107 0.15751 103 107 -0.12949 104 107 0.65590 7 Singlet-A 4.7661 260.14 0.0130 0.000 102 106 0.67586 8 Singlet-A 4.8384 256.25 0.0102 0.000 103 107 0.47015 103 109 0.12037 104 109 0.13318 104 110 -0.27140 105 109 -0.29995 105 110 0.24627 9 Singlet-A 4.8867 253.72 0.0234 0.000 103 107 0.27962 104 109 -0.14734 104 110 -0.13451 105 109 0.57727 10 Singlet-A 4.9217 251.91 0.0013 0.000 99 106 -0.10799 100 106 0.27320 103 107 -0.26369 105 110 0.55280 105 111 -0.10084 PT69273.300S 2022-04-30T13:02:52.000 -101.55991 -19.17462 -19.17222 -19.17038 -19.11398 -14.36225 -10.30987 -10.24778 -10.24283 -10.22300 -10.22297 -10.21825 -10.21690 -10.19598 -10.19316 -10.18960 -10.18905 -10.18885 -10.18634 -10.18620 -10.18540 -10.18525 -10.18073 -10.17581 -10.17546 -10.17481 -10.17412 -10.16410 -9.47448 -7.23887 -7.22947 -7.22906 -1.11136 -1.09312 -1.08692 -1.02130 -0.89925 -0.89450 -0.86859 -0.85124 -0.81640 -0.79779 -0.76987 -0.76452 -0.74570 -0.74187 -0.73905 -0.71524 -0.69884 -0.68054 -0.63831 -0.62668 -0.62064 -0.60188 -0.59970 -0.58079 -0.55879 -0.54716 -0.53263 -0.52333 -0.51578 -0.50389 -0.49731 -0.49187 -0.48713 -0.48283 -0.47777 -0.47265 -0.47117 -0.46482 -0.45335 -0.44765 -0.43842 -0.43451 -0.43353 -0.42489 -0.42179 -0.41910 -0.41149 -0.40695 -0.40554 -0.39970 -0.38501 -0.37907 -0.37574 -0.36823 -0.36480 -0.36334 -0.36075 -0.35687 -0.35611 -0.35263 -0.34593 -0.34220 -0.32281 -0.31419 -0.31052 -0.29862 -0.28775 -0.27302 -0.27188 -0.26369 -0.25285 -0.23514 -0.22075 -0.06961 -0.04629 -0.02751 -0.02087 -0.01912 -0.00273 0.00320 0.00709 0.00965 0.01455 0.02033 0.02417 0.02639 0.03196 0.03759 0.03987 0.04015 0.04298 0.04478 0.05111 0.05200 0.05589 0.06054 0.06247 0.06297 0.06617 0.06683 0.07056 0.07548 0.07817 0.07973 0.08294 0.08624 0.08830 0.09101 0.09206 0.09708 0.10089 0.10235 0.10469 0.10739 0.11083 0.11652 0.12008 0.12125 0.12403 0.12672 0.12830 0.13037 0.13339 0.13879 0.13896 0.14143 0.14299 0.14648 0.14958 0.14974 0.15243 0.15486 0.15878 0.16033 0.16286 0.16351 0.16620 0.16656 0.17071 0.17409 0.17570 0.17671 0.17977 0.18312 0.18753 0.18861 0.18972 0.19479 0.19594 0.19771 0.20146 0.20383 0.20621 0.20727 0.20799 0.21070 0.21403 0.21516 0.21667 0.21990 0.22137 0.22388 0.22515 0.22719 0.22841 0.23182 0.23394 0.23469 0.23706 0.23766 0.24025 0.24313 0.24601 0.24816 0.25332 0.25704 0.26010 0.26144 0.26320 0.26707 0.26824 0.27349 0.27480 0.27668 0.28070 0.28302 0.28636 0.28911 0.29190 0.29541 0.29662 0.30223 0.30420 0.30738 0.30962 0.31154 0.31177 0.31534 0.31911 0.32152 0.32549 0.33203 0.33372 0.33922 0.34093 0.34340 0.34603 0.34724 0.35165 0.35686 0.35958 0.36252 0.36483 0.37034 0.37095 0.38023 0.38082 0.38855 0.39219 0.39515 0.39924 0.40151 0.40526 0.41373 0.41678 0.42178 0.43417 0.44309 0.44643 0.45312 0.45682 0.45704 0.45869 0.46171 0.46652 0.47784 0.48044 0.48736 0.49400 0.49866 0.50724 0.50962 0.51250 0.51638 0.52556 0.53004 0.53334 0.53820 0.54919 0.54967 0.55346 0.55572 0.55932 0.56326 0.56547 0.56846 0.57456 0.57840 0.58224 0.58387 0.58630 0.59054 0.59890 0.60194 0.60952 0.61400 0.61900 0.62221 0.62945 0.63474 0.63653 0.64701 0.65101 0.65525 0.65745 0.66151 0.66377 0.66808 0.67141 0.67723 0.68335 0.68668 0.68835 0.69120 0.69418 0.69983 0.70119 0.70760 0.70922 0.71392 0.72049 0.72215 0.72591 0.73091 0.73262 0.74057 0.74357 0.74483 0.74645 0.75333 0.75687 0.76050 0.76833 0.77060 0.77629 0.78444 0.78670 0.79221 0.79904 0.80091 0.80727 0.81377 0.82273 0.82819 0.83558 0.84193 0.84422 0.84544 0.84869 0.85390 0.86044 0.86183 0.86404 0.86897 0.87021 0.87400 0.88745 0.89261 0.90748 0.91619 0.91701 0.91749 0.92806 0.93208 0.93319 0.94110 0.94769 0.96084 0.96225 0.97121 0.97917 0.98967 0.99205 0.99383 1.00032 1.00982 1.01081 1.02184 1.02819 1.03139 1.03603 1.04928 1.05535 1.06543 1.06813 1.07287 1.07451 1.07778 1.08383 1.08754 1.09168 1.09595 1.10464 1.11305 1.12009 1.12243 1.13251 1.14001 1.15184 1.15540 1.16683 1.17590 1.18146 1.19051 1.21041 1.21498 1.21583 1.22594 1.23536 1.23720 1.24681 1.25197 1.27393 1.27844 1.29347 1.30031 1.31500 1.32343 1.32577 1.34111 1.34236 1.37030 1.38353 1.39019 1.40327 1.41476 1.42174 1.42970 1.44424 1.44925 1.45484 1.45747 1.47467 1.47715 1.48703 1.49229 1.50079 1.50377 1.50992 1.51983 1.52457 1.52979 1.53900 1.54459 1.54850 1.55556 1.55685 1.56526 1.56984 1.57353 1.57862 1.58063 1.58413 1.59158 1.59758 1.60620 1.61149 1.61980 1.62821 1.63515 1.63815 1.64510 1.64938 1.65557 1.66631 1.67332 1.68631 1.69337 1.69776 1.70734 1.71505 1.71939 1.72033 1.72959 1.73225 1.73682 1.74553 1.75403 1.75874 1.76041 1.76479 1.77314 1.78221 1.78887 1.79381 1.80166 1.80722 1.81803 1.82896 1.83482 1.84595 1.85568 1.86008 1.86596 1.86778 1.88190 1.89524 1.89735 1.90388 1.90944 1.91322 1.91570 1.92176 1.92687 1.93980 1.94602 1.95133 1.95791 1.96309 1.97129 1.97827 1.98245 1.98734 1.99493 2.00076 2.01139 2.02785 2.03960 2.04873 2.05556 2.05663 2.05838 2.07262 2.07619 2.08936 2.09442 2.09897 2.11734 2.11899 2.13723 2.14159 2.15120 2.15929 2.16336 2.17764 2.18816 2.20247 2.21371 2.22469 2.23219 2.24056 2.24888 2.25458 2.26505 2.27212 2.28174 2.29355 2.30572 2.31965 2.32143 2.34746 2.36408 2.36851 2.38979 2.40555 2.41292 2.41426 2.42733 2.43526 2.44620 2.46316 2.46791 2.49091 2.50353 2.50857 2.52027 2.52905 2.53596 2.53926 2.54044 2.55789 2.56714 2.57613 2.58452 2.59426 2.61184 2.61314 2.61805 2.62661 2.63181 2.63702 2.65174 2.65468 2.66377 2.66749 2.67481 2.68665 2.69878 2.70683 2.71275 2.71732 2.72188 2.73198 2.73750 2.74020 2.75398 2.75889 2.76153 2.76921 2.77748 2.78106 2.78567 2.78896 2.79281 2.79892 2.80718 2.81586 2.82270 2.83431 2.84135 2.84719 2.85605 2.86248 2.86497 2.86595 2.88106 2.88611 2.89806 2.90962 2.91960 2.93184 2.93975 2.94848 2.95094 2.97038 2.98568 3.00079 3.01517 3.02705 3.03407 3.04767 3.05428 3.06575 3.07727 3.08731 3.09265 3.11202 3.12021 3.13174 3.13461 3.14082 3.15905 3.18822 3.19488 3.20542 3.21705 3.22490 3.23369 3.24201 3.25359 3.25813 3.29610 3.32719 3.34646 3.35674 3.36737 3.37732 3.40586 3.42495 3.43910 3.44528 3.46382 3.50193 3.55205 3.55942 3.58196 3.58963 3.60337 3.60496 3.61603 3.66281 3.66871 3.76571 3.79798 3.79910 3.80889 3.81885 3.82976 3.85159 3.85658 3.86622 3.88716 3.94741 4.00047 4.01634 4.03076 4.04369 4.04517 4.06910 4.08135 4.10029 4.12690 4.14490 4.14928 4.17372 4.20422 4.30939 4.33618 4.36362 4.40307 4.42969 4.58715 4.79628 4.83302 4.85680 5.07185 5.09794 5.11024 5.18950 5.24317 5.40824 5.42884 5.50372 5.64328 5.77265 5.79503 5.89320 9.77262 23.55631 23.63861 23.76904 23.82116 23.86282 23.88528 23.91771 23.92587 23.93472 23.94467 23.94496 23.97196 23.99282 24.02379 24.02719 24.05768 24.09701 24.09724 24.16876 24.18380 24.21292 24.22617 25.82219 26.12281 26.58831 35.59344 49.91531 49.95001 49.98088 50.04757 215.76354 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H 0.355409 0.159611 -0.086226 -0.012291 -0.391816 -0.399562 0.319187 -0.081468 -0.434435 -0.103221 0.035056 0.398749 -0.158527 -0.436080 -0.198222 -0.597742 1.333607 -0.080859 0.195797 -0.581500 -0.811481 -0.516360 -0.839722 -0.828866 -0.581964 0.845928 -0.226408 -0.250625 0.224236 0.177781 0.158355 0.155143 0.164200 0.165075 0.195652 0.171586 0.166151 0.177130 0.169961 0.196246 0.196071 0.187343 0.184311 0.185513 0.183094 0.183040 0.180482 0.182357 0.182405 0.187896 -0.00000 0.4428 -0.6404 1.2782 1.4967 -180.1179 -163.7886 -164.9620 -12.6738 11.9280 -0.9508 -10.4951 5.8343 4.6608 -12.6738 11.9280 -0.9508 -314.3201 29.8280 34.1159 17.2909 -67.4993 -39.7448 -32.0299 12.5811 -16.4845 -28.0496 -18045.8150 -2801.3936 -1506.0532 85.0598 284.8969 -155.8005 50.3149 67.9361 -17.8542 -3087.4026 -3118.5050 -735.2274 -48.0460 72.4802 -27.2727 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS26 APULGAR 2022-04-30T00:00:00.000 0 Electronic spectrum enoxystrobin CONF35 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.7799275 RMSD=5.347e-09 PG=C01 [X(C22H22Cl1N1O4)] 0 7.2540910005 2.1400282927 2.3081801679 0 -2.1261232743 0.4297538927 -2.0901082529 0 -4.3182227188 -1.9917553023 -1.6097936567 0 -0.6478715603 -1.4084003935 1.2520080042 0 -2.4420025546 -3.1643675359 -2.0308380463 0 -1.048730318 0.9810448194 -1.3801917214 0 -3.6486219603 0.6447792163 -0.1321348231 0 -3.2803702491 -0.5587487523 0.5037775818 0 -3.3621305999 0.9555038547 -1.5875011416 0 -4.3562234819 1.6074339837 0.5961847957 0 -3.6270252846 -0.7457964342 1.8497749497 0 -2.5107231332 -1.6399210124 -0.1739206455 0 -4.7090146682 1.4016272872 1.9277036048 0 -4.33776151 0.2170017787 2.5606210911 0 -3.0443725327 -2.3447005499 -1.3446117554 0 -1.2793013123 -2.013591132 0.239339849 0 3.5819137912 0.8538800004 -0.0743838705 0 0.0671399797 0.3633073293 -1.5945036001 0 2.4372860177 0.3914532496 -0.8620883515 0 1.1910177602 0.899731506 -0.8345964779 0 3.5019380769 1.8856692641 0.8795052613 0 4.8267391397 0.2307557645 -0.2677705357 0 0.2527371379 -0.8101008156 -2.5129851354 0 4.6174940569 2.2815263539 1.6058554808 0 5.954311151 0.6153465169 0.4519586709 0 5.834825952 1.6402504524 1.3830625302 0 -4.9161247685 -2.5581679002 -2.7968559162 0 0.679264329 -1.902266337 1.5497035853 0 -4.1141031765 0.4933771224 -2.2309843655 0 -3.3879904228 2.0375395577 -1.7451499055 0 -4.6280141106 2.5384593766 0.1091756371 0 -3.3374549945 -1.6699839794 2.3369939596 0 -5.2586871224 2.1647006671 2.4671459978 0 -4.5970799185 0.0425388322 3.5987366509 0 -0.7436478429 -2.8168208314 -0.2573841651 0 2.6500023074 -0.4515549966 -1.5124373445 0 0.9507831508 1.7437676907 -0.1960773867 0 2.5605978627 2.3878730625 1.0661855005 0 4.9143226878 -0.5690489045 -0.9949967507 0 0.9056641342 -0.5248199761 -3.3433204885 0 0.7409287729 -1.6287666099 -1.9800353858 0 -0.6918450446 -1.166835812 -2.9126359696 0 4.5423809662 3.0756683975 2.3378735721 0 6.9055223706 0.1245079011 0.2897918802 0 -4.3408336565 -2.2764581056 -3.6799650775 0 -5.9164373882 -2.133738089 -2.8454081266 0 -4.9685569655 -3.6447334915 -2.7167366401 0 0.6188074401 -2.9241338318 1.9306987137 0 1.0806391031 -1.2407063162 2.314361394 0 1.3067172909 -1.8618905862 0.6578141316 Gaussian 16 30-Apr-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C22H22ClNO4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.2541,2.14,2.3082;-2.1261,.4298,-2.0901;-4.3182,-1.9918,-1.6098;-.6479,-1.4084,1.252;-2.442,-3.1644,-2.0308;-1.0487,.981,-1.3802;-3.6486,.6448,-.1321;-3.2804,-.5587,.5038;-3.3621,.9555,-1.5875;-4.3562,1.6074,.5962;-3.627,-.7458,1.8498;-2.5107,-1.6399,-.1739;-4.709,1.4016,1.9277;-4.3378,.217,2.5606;-3.0444,-2.3447,-1.3446;-1.2793,-2.0136,.2393;3.5819,.8539,-.0744;.0671,.3633,-1.5945;2.4373,.3915,-.8621;1.191,.8997,-.8346;3.5019,1.8857,.8795;4.8267,.2308,-.2678;.2527,-.8101,-2.513;4.6175,2.2815,1.6059;5.9543,.6153,.452;5.8348,1.6402,1.3831;-4.9161,-2.5582,-2.7969;.6793,-1.9023,1.5497;-4.1141,.4934,-2.231;-3.388,2.0375,-1.7451;-4.628,2.5385,.1092;-3.3375,-1.67,2.337;-5.2587,2.1647,2.4671;-4.5971,.0425,3.5987;-.7436,-2.8168,-.2574;2.65,-.4516,-1.5124;.9508,1.7438,-.1961;2.5606,2.3879,1.0662;4.9143,-.569,-.995;.9057,-.5248,-3.3433;.7409,-1.6288,-1.98;-.6918,-1.1668,-2.9126;4.5424,3.0757,2.3379;6.9055,.1245,.2898;-4.3408,-2.2765,-3.68;-5.9164,-2.1337,-2.8454;-4.9686,-3.6447,-2.7167;.6188,-2.9241,1.9307;1.0806,-1.2407,2.3144;1.3067,-1.8619,.6578; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/enoxystrobin/water/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point enoxystrobin CONF35 water 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 49 50 35 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1466 A 1298 A 1298 1883 1466 105 105 2677.6767056782 50 50 50 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 -0.0587051679 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.500400 0.000000 12.897310 3.301471 0.000000 8.726274 4.090694 4.690596 0.000000 11.873413 3.608462 2.252221 4.132724 0.000000 9.158830 1.403096 4.424911 3.577515 4.421424 0.000000 11.272092 2.489558 3.095667 3.890489 4.423867 2.903473 0.000000 11.023345 3.006271 2.756416 2.865625 3.730467 3.301594 1.410132 0.000000 11.370294 1.434134 3.098539 4.584546 4.244588 2.322811 1.515493 2.583233 0.000000 11.747935 3.684623 4.221605 4.824649 5.773697 3.903580 1.399233 2.420402 2.486306 0.000000 11.266624 4.376906 3.741495 3.109940 4.723656 4.479093 2.421184 1.402450 3.844406 2.764220 0.000000 10.761061 2.846620 2.335075 2.357348 2.403498 3.234498 2.552727 1.490156 3.075603 3.813692 2.478091 0.000000 11.991910 4.874287 4.917484 4.984546 6.454278 4.951438 2.437250 2.812768 3.790750 1.392753 2.405868 4.301201 0.000000 11.752991 5.154211 4.719253 4.239067 6.009081 5.189556 2.812266 2.439359 4.324831 2.406793 1.391915 3.776764 1.393467 0.000000 11.811606 3.016048 1.348179 3.655449 1.227033 3.878716 3.282104 2.581058 3.324352 4.594237 3.619404 1.466974 5.245384 4.846237 0.000000 9.713467 3.480427 3.557361 1.338079 2.798190 3.412314 3.580308 2.488126 4.060917 4.765145 3.116506 1.351597 5.126131 4.440503 2.394580 0.000000 4.562420 6.068337 8.536233 4.976777 7.500773 4.812917 7.233789 7.029988 7.107714 8.001970 7.630869 6.584009 8.546805 8.370790 7.466731 5.652630 0.000000 8.368987 2.249543 4.977746 3.428238 4.350939 1.293327 4.003078 4.056944 3.480035 5.090492 5.171076 3.560387 6.024592 6.057196 4.132464 3.290218 3.860707 0.000000 6.025755 4.725908 7.202475 4.150551 6.149577 3.573284 6.134760 5.954836 5.871764 7.053860 6.739689 5.392852 7.737765 7.592539 6.145563 4.561842 1.464408 2.480890 0.000000 6.940910 3.577794 6.270036 3.614264 5.580926 2.306677 4.896996 4.889961 4.615315 5.772336 5.755619 4.537534 6.533956 6.523881 5.359570 3.967778 2.509265 1.458873 1.346212 0.000000 4.022992 6.527892 9.076670 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3.205523 6.558131 0.000000 11.388322 2.072747 4.137496 5.325947 5.294936 2.592588 2.146981 3.436564 1.093766 2.569886 4.552755 4.094151 3.954661 4.770334 4.413902 4.979601 7.264439 3.842353 6.117454 4.805313 7.374483 8.539842 4.685459 8.681967 9.701985 9.746994 4.955987 6.551388 1.774179 0.000000 12.090442 3.942454 4.855273 5.720603 6.471518 4.177921 2.145569 3.400669 2.643279 1.085291 3.849416 4.692753 2.146158 3.388657 5.335417 5.652609 8.382984 5.447778 7.447916 6.118600 8.192415 9.739607 6.473818 9.369391 10.761109 10.578307 5.873980 7.068406 3.150050 2.286286 0.000000 11.256015 5.047322 4.079531 2.911955 4.702443 5.107219 3.398757 2.144478 4.721807 3.848347 1.084138 2.643687 3.388730 2.147402 3.754379 2.958752 7.749987 5.584104 6.916017 6.096679 7.845014 8.777908 6.095176 8.912363 9.752590 9.797876 5.444032 4.099734 5.113682 5.514724 4.933529 0.000000 12.513812 5.795823 5.897630 5.958459 7.520940 5.824670 3.414489 3.896887 4.636728 2.150694 3.393296 5.385321 1.084167 2.156472 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5.537703 5.636446 7.988831 1.087872 7.117061 6.869875 7.192611 4.438958 7.197722 5.960942 3.525058 4.210707 3.902083 4.112762 5.108826 5.705478 4.325256 5.519842 5.533109 6.316008 8.148441 8.739554 8.227033 1.787292 0.000000 7.355972 4.958539 6.066206 2.092639 4.793558 4.217094 5.609171 4.771088 5.897228 6.641454 5.196946 3.913298 6.960761 6.308931 4.814021 2.624048 3.617740 3.400146 2.943781 3.141215 4.348833 4.198384 3.503014 5.387757 5.270599 5.770160 7.151455 1.091235 6.578582 6.558969 7.408449 4.942146 7.911489 6.865180 2.439975 2.916068 3.722444 4.449660 4.173493 4.237650 2.707898 4.150357 6.137720 5.952129 7.133234 8.032461 7.344739 1.794942 1.783572 0.000000 C22H22ClNO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 377.6926999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;6;2;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nCl0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:7.921,.88,.264;-2.2478,-.7839,-1.757;-4.8284,-1.0675,.2826;-.6564,.4397,1.8073;-3.4028,-2.5784,1.1528;-.9561,-.2399,-1.6923;-3.2792,1.3244,-.9266;-3.0991,1.0725,.4491;-3.2042,.2569,-1.9997;-3.5849,2.6246,-1.3434;-3.2221,2.1376,1.3532;-2.7534,-.2696,.9968;-3.721,3.6699,-.4332;-3.534,3.425,.9258;-3.6505,-1.419,.8364;-1.5932,-.5028,1.6497;3.6679,-.6257,-.4139;-.0823,-1.0671,-1.2181;2.3189,-1.1637,-.6018;1.2595,-.5052,-1.1081;4.0188,.7072,-.699;4.6672,-1.4768,.0884;-.36,-2.4789,-.7885;5.3126,1.1694,-.4957;5.9684,-1.0294,.298;6.2758,.2932,.0017;-5.7565,-2.1368,-.0049;.5444,.0225,2.4986;-4.1522,-.2814,-2.0686;-2.9979,.7218,-2.968;-3.7109,2.8195,-2.4036;-3.0775,1.9413,2.4096;-3.9597,4.6673,-.7847;-3.6285,4.2278,1.6482;-1.3694,-1.4839,2.0573;2.1967,-2.1937,-.2805;1.3536,.524,-1.4395;3.2782,1.3995,-1.0803;4.4218,-2.5078,.3187;.1749,-3.1726,-1.4442;.0077,-2.6402,.2271;-1.4204,-2.7115,-.8178;5.5693,2.1975,-.7176;6.7257,-1.6991,.6853;-5.3063,-2.8514,-.6953;-6.6161,-1.6552,-.4657;-6.053,-2.6426,.9149;.3122,-.2083,3.5407;1.2291,.8661,2.4455;.9845,-.8442,2.0027; 0.3262525 0.0694430 0.0651004 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= 1298 RedAO= T EigKep= 1.06D-06 NBF= 1298 NBsUse= 1291 1.00D-06 EigRej= 7.98D-07 NBFU= 1291 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= 1401 1401 1401 1401 1401 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1667.78623937721 -1667.86719995198 -0.080960574770 -1667.86722899508 -0.000029043104 -1667.86756741200 -0.000338416919 -1667.86761934788 -0.000051935872 -1667.86762522314 -0.000005875260 -1667.86762580887 -0.000000585737 -1667.86762586403 -0.000000055160 -1667.86762587026 -0.000000006228 -1667.86762587037 -0.000000000106 -1667.86762587051 -0.000000000137 -1667.86762587038 0.000000000125 -1667.86762587 12 1.661222279285e+03 -9.265394723775e+03 3.258669986496e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3770538503 LenY= 3768387881 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. PT67387S 2022-04-30T14:13:11.000 -101.55793 -19.17415 -19.17137 -19.16972 -19.11196 -14.36114 -10.30625 -10.24552 -10.24085 -10.22084 -10.22076 -10.21621 -10.21481 -10.19467 -10.19156 -10.18791 -10.18735 -10.18722 -10.18486 -10.18474 -10.18376 -10.18311 -10.17922 -10.17431 -10.17395 -10.17336 -10.17266 -10.16253 -9.47264 -7.23632 -7.22800 -7.22760 -1.10737 -1.08933 -1.08383 -1.01745 -0.89646 -0.89162 -0.86656 -0.84891 -0.81417 -0.79576 -0.76808 -0.76272 -0.74382 -0.74000 -0.73683 -0.71386 -0.69694 -0.67855 -0.63667 -0.62499 -0.61910 -0.60038 -0.59800 -0.57922 -0.55705 -0.54529 -0.53105 -0.52183 -0.51423 -0.50222 -0.49569 -0.49059 -0.48534 -0.48136 -0.47640 -0.47171 -0.46980 -0.46343 -0.45188 -0.44639 -0.43684 -0.43314 -0.43220 -0.42320 -0.42061 -0.41769 -0.41026 -0.40655 -0.40412 -0.39846 -0.38385 -0.37755 -0.37516 -0.36742 -0.36338 -0.36249 -0.35994 -0.35622 -0.35546 -0.35138 -0.34486 -0.34095 -0.32195 -0.31347 -0.31000 -0.29736 -0.28689 -0.27237 -0.27145 -0.26315 -0.25242 -0.23454 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0.66924 0.67293 0.67604 0.67844 0.68095 0.68398 0.68941 0.69392 0.69443 0.70115 0.70150 0.70845 0.71144 0.71268 0.71536 0.72094 0.72605 0.72932 0.73351 0.73563 0.73772 0.74348 0.74550 0.74764 0.74911 0.75434 0.75727 0.75890 0.76383 0.76864 0.77351 0.77761 0.78262 0.78561 0.79063 0.79252 0.79749 0.80226 0.80452 0.81153 0.81342 0.81646 0.82001 0.82451 0.82889 0.83244 0.83531 0.84232 0.84409 0.84721 0.85527 0.85759 0.85920 0.86596 0.86734 0.87182 0.87858 0.88347 0.88673 0.89507 0.89683 0.90381 0.90522 0.91791 0.91921 0.92241 0.92725 0.93131 0.93600 0.94248 0.94653 0.95168 0.95289 0.95633 0.96280 0.96499 0.97151 0.97451 0.97740 0.98276 0.98497 1.00031 1.00202 1.00798 1.01364 1.01498 1.02114 1.02689 1.03512 1.03569 1.04130 1.04435 1.04848 1.05519 1.06000 1.06346 1.06952 1.07053 1.07576 1.08060 1.08456 1.09120 1.09369 1.09762 1.10100 1.10196 1.10791 1.11376 1.11576 1.11973 1.12471 1.12876 1.13230 1.13542 1.14259 1.14499 1.14604 1.14885 1.15021 1.15436 1.15827 1.16017 1.16343 1.16686 1.17000 1.17209 1.17838 1.17909 1.18343 1.18795 1.18855 1.19550 1.19683 1.19988 1.20227 1.20476 1.20723 1.21005 1.21299 1.21517 1.22020 1.22475 1.22821 1.23119 1.23465 1.24024 1.24276 1.24803 1.25424 1.25634 1.25862 1.26579 1.26874 1.27024 1.27355 1.27533 1.27638 1.28198 1.28473 1.28710 1.29143 1.29310 1.29594 1.30016 1.30390 1.31205 1.31489 1.31649 1.32040 1.32442 1.32642 1.32957 1.33340 1.33677 1.33946 1.34510 1.34640 1.34787 1.35443 1.35601 1.36273 1.36601 1.36832 1.37461 1.37727 1.38447 1.38802 1.39041 1.39492 1.39943 1.40293 1.40491 1.41130 1.41488 1.41885 1.42279 1.42536 1.42962 1.43332 1.44063 1.44382 1.44893 1.44983 1.45516 1.45895 1.46577 1.46900 1.47259 1.47693 1.47798 1.48177 1.48622 1.49610 1.50385 1.50517 1.50858 1.50943 1.51981 1.52155 1.52282 1.53199 1.53433 1.53964 1.54321 1.54713 1.55004 1.55548 1.55938 1.56687 1.57140 1.57437 1.57756 1.58987 1.59660 1.59905 1.60596 1.60909 1.61462 1.62222 1.62901 1.63486 1.64006 1.64321 1.64824 1.65778 1.66625 1.66777 1.67679 1.68003 1.68301 1.68777 1.69586 1.70034 1.71054 1.71667 1.72054 1.72770 1.73413 1.73572 1.74341 1.75305 1.75763 1.76488 1.76912 1.77626 1.78821 1.79627 1.80389 1.80634 1.81809 1.82408 1.83143 1.84095 1.85743 1.87358 1.87905 1.88599 1.89308 1.90584 1.91105 1.92014 1.92723 1.93145 1.93915 1.94117 1.95049 1.96038 1.96410 1.97005 1.97635 1.98016 1.98458 1.99230 1.99509 1.99781 2.00591 2.01027 2.01197 2.02427 2.02666 2.03180 2.03581 2.04244 2.05140 2.05653 2.06596 2.06730 2.07121 2.08218 2.08478 2.09482 2.09836 2.10234 2.11463 2.12341 2.13751 2.14160 2.14436 2.14797 2.15672 2.15960 2.17003 2.17467 2.18474 2.19009 2.19429 2.19764 2.20249 2.20806 2.21398 2.22096 2.22704 2.23361 2.24120 2.24470 2.25716 2.26723 2.27227 2.27592 2.29138 2.29346 2.30156 2.31498 2.32435 2.32702 2.33221 2.34081 2.36084 2.36610 2.38978 2.39305 2.39910 2.40223 2.40727 2.42254 2.42444 2.43877 2.45158 2.46768 2.48219 2.49449 2.50828 2.52354 2.52589 2.53443 2.53680 2.55468 2.56307 2.57361 2.58152 2.59316 2.59477 2.60726 2.62015 2.62763 2.62955 2.64380 2.65762 2.66531 2.68133 2.69930 2.70938 2.71238 2.71706 2.72162 2.74206 2.75461 2.76300 2.77047 2.77878 2.78161 2.78776 2.79246 2.80212 2.80674 2.81133 2.82030 2.82221 2.82784 2.83602 2.83765 2.84447 2.85236 2.85309 2.86081 2.86565 2.86683 2.86957 2.87598 2.88117 2.88770 2.89444 2.89889 2.90333 2.90841 2.91082 2.91904 2.92078 2.92168 2.92633 2.92995 2.93850 2.94158 2.94703 2.94758 2.95483 2.96140 2.96760 2.97362 2.97875 2.98699 2.99210 3.00295 3.01164 3.01830 3.02489 3.02685 3.03185 3.04539 3.04864 3.06023 3.06779 3.07542 3.07657 3.08065 3.09689 3.10416 3.10639 3.10728 3.11177 3.12955 3.13252 3.13788 3.14380 3.15028 3.15750 3.16702 3.17089 3.17606 3.17809 3.19059 3.19290 3.20818 3.20985 3.21685 3.21961 3.22551 3.23830 3.24221 3.25002 3.25867 3.26069 3.26311 3.27014 3.27553 3.27746 3.28317 3.28948 3.29605 3.30219 3.30304 3.31032 3.31168 3.31793 3.32810 3.33434 3.34426 3.34891 3.35200 3.35469 3.36187 3.36555 3.37018 3.37955 3.38187 3.38690 3.38893 3.39960 3.40234 3.40805 3.41526 3.41583 3.42408 3.43545 3.43892 3.44800 3.45058 3.45796 3.46808 3.47786 3.48890 3.49632 3.51013 3.51344 3.51860 3.52729 3.52917 3.53425 3.55013 3.55565 3.56213 3.57061 3.57704 3.58386 3.58834 3.59700 3.60209 3.60607 3.61743 3.62271 3.62760 3.63160 3.64123 3.64201 3.65165 3.65569 3.66260 3.66386 3.66455 3.67130 3.67712 3.68452 3.69278 3.69903 3.71656 3.72623 3.73123 3.74333 3.74773 3.75111 3.76390 3.76798 3.77472 3.78402 3.79076 3.79328 3.79736 3.81384 3.81572 3.82194 3.83769 3.83868 3.86452 3.87185 3.87595 3.89193 3.89239 3.90443 3.90867 3.92361 3.92793 3.93827 3.95161 3.95867 3.96262 3.97875 3.99309 3.99641 4.00504 4.01746 4.02680 4.03970 4.05643 4.06319 4.08996 4.10065 4.10737 4.11614 4.13300 4.15633 4.17221 4.17862 4.18422 4.19189 4.19507 4.20886 4.22080 4.22168 4.22601 4.23264 4.24589 4.24853 4.25213 4.26132 4.26929 4.27799 4.27901 4.28669 4.28965 4.30765 4.31181 4.31241 4.31680 4.32551 4.33914 4.34371 4.35097 4.35608 4.36045 4.36611 4.37055 4.37329 4.39005 4.39389 4.39818 4.40404 4.41365 4.41688 4.42605 4.42957 4.43712 4.44023 4.44586 4.45665 4.45844 4.46173 4.46812 4.48277 4.48986 4.49337 4.49790 4.50076 4.50452 4.50919 4.51732 4.52975 4.53528 4.53850 4.54273 4.54725 4.55094 4.55433 4.56123 4.56730 4.58247 4.59429 4.60283 4.60454 4.61626 4.61752 4.63810 4.64226 4.65831 4.66923 4.68478 4.69483 4.70482 4.71660 4.73051 4.74970 4.75551 4.77397 4.79478 4.80036 4.81285 4.82236 4.83504 4.84382 4.85601 4.89344 4.90540 4.92296 4.93252 4.97187 4.98475 4.99844 5.06663 5.07586 5.07925 5.09837 5.11658 5.12659 5.14812 5.15228 5.16501 5.17287 5.20093 5.20182 5.22770 5.25518 5.26141 5.29231 5.30299 5.32696 5.34147 5.35226 5.36379 5.37338 5.39971 5.42581 5.43547 5.44707 5.47123 5.47683 5.49076 5.53499 5.54886 5.55429 5.58681 5.61354 5.61909 5.63204 5.65989 5.68263 5.68799 5.69681 5.71998 5.73834 5.77231 5.78507 5.79622 5.81764 5.82305 5.82866 5.84396 5.85085 5.85619 5.86866 5.87676 5.89519 5.90891 5.92212 5.93257 5.94436 5.94969 5.95401 5.96081 5.97088 6.00678 6.01777 6.02484 6.08151 6.10931 6.14595 6.15675 6.20371 6.21271 6.29714 6.33049 6.35681 6.39976 6.41934 6.47641 6.52002 6.54544 6.59860 6.61524 6.87821 6.97741 6.98058 7.04430 7.07655 7.10118 7.10551 7.12477 7.13874 7.14621 7.15422 7.17276 7.17627 7.18198 7.19810 7.22172 7.23690 7.24516 7.26484 7.26840 7.27569 7.29025 7.29608 7.30635 7.31751 7.32410 7.33714 7.34176 7.34556 7.35820 7.37124 7.37737 7.38573 7.40130 7.40642 7.41639 7.41968 7.42525 7.42788 7.44288 7.45744 7.46640 7.47834 7.48617 7.49295 7.51254 7.52859 7.54098 7.55309 7.55926 7.57395 7.59309 7.61970 7.63609 7.64336 7.65852 7.67441 7.68892 7.70765 7.71662 7.73258 7.74620 7.77166 7.79885 7.80646 7.82679 7.85151 7.86571 7.88004 7.88643 7.89945 7.90246 7.94490 7.94863 7.95484 7.95711 7.95789 7.97489 7.97622 7.98442 7.99563 7.99996 8.02882 8.04898 8.06418 8.08113 8.11168 8.12367 8.15506 8.16783 8.19710 8.21322 8.23653 8.26496 8.26924 8.28485 8.32949 8.33632 8.34302 8.37838 8.38796 8.43351 8.44296 8.44754 8.50225 8.51073 8.53201 8.58588 8.63682 8.66906 8.75740 8.94945 9.36707 9.39633 10.02156 10.34192 10.47600 10.65860 11.11828 11.25974 14.40339 14.44594 14.45656 14.47905 14.48513 14.50934 14.52833 14.53146 14.53996 14.56736 14.58238 14.68501 14.79325 14.91790 14.95406 14.99106 15.07970 15.09342 15.15280 15.24327 24.00080 24.05261 24.30260 24.32613 24.43378 24.44498 24.51972 24.55219 24.92788 24.96180 24.98377 24.99336 25.12995 25.14078 25.33239 25.34768 25.40502 25.40872 25.67395 25.70955 25.78336 25.80591 26.02652 27.08611 28.09471 36.24814 50.23427 50.27591 50.30526 50.48315 216.03024 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 Cl O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H -0.325845 -0.267131 -0.532192 -0.485850 -0.838828 -0.794578 0.483888 0.562379 0.209854 -0.556570 -0.396111 0.311842 -0.432886 -0.254520 0.283637 0.105613 0.980498 0.512008 0.011196 -0.184685 -0.600372 -0.343928 -0.636734 -0.838712 -0.652043 1.184727 -0.100413 -0.140753 0.191318 0.140415 0.148326 0.149816 0.156549 0.156143 0.211275 0.155957 0.158956 0.165405 0.159662 0.184487 0.189145 0.178960 0.166991 0.165354 0.181963 0.163738 0.164653 0.168696 0.171260 0.207438 -0.00000 0.3742 -0.5399 1.2095 1.3764 -180.1706 -164.0257 -164.7668 -12.8781 11.6760 -0.5898 -10.5162 5.6287 4.8875 -12.8781 11.6760 -0.5898 -316.0407 28.9728 33.3595 18.8596 -66.0187 -39.9173 -30.8428 12.1694 -16.5436 -28.0937 -18043.7819 -2807.7104 -1506.7972 67.9777 274.5713 -150.8583 50.6205 65.4930 -16.2991 -3096.6103 -3111.4988 -735.3726 -44.1679 72.0819 -25.4429 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS26 APULGAR 2022-04-30T00:00:00.000 0 Single Point enoxystrobin CONF35water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1667.8676259 RMSD=3.386e-09 Dipole=0.2447907,-0.4632496,0.1367794 Quadrupole=0.1157415,-2.3454424,2.2297008,-13.5610677,-3.8544372,-3.0237116 PG=C01 [X(C22H22Cl1N1O4)] 0 7.2540910005 2.1400282927 2.3081801679 0 -2.1261232743 0.4297538927 -2.0901082529 0 -4.3182227188 -1.9917553023 -1.6097936567 0 -0.6478715603 -1.4084003935 1.2520080042 0 -2.4420025546 -3.1643675359 -2.0308380463 0 -1.048730318 0.9810448194 -1.3801917214 0 -3.6486219603 0.6447792163 -0.1321348231 0 -3.2803702491 -0.5587487523 0.5037775818 0 -3.3621305999 0.9555038547 -1.5875011416 0 -4.3562234819 1.6074339837 0.5961847957 0 -3.6270252846 -0.7457964342 1.8497749497 0 -2.5107231332 -1.6399210124 -0.1739206455 0 -4.7090146682 1.4016272872 1.9277036048 0 -4.33776151 0.2170017787 2.5606210911 0 -3.0443725327 -2.3447005499 -1.3446117554 0 -1.2793013123 -2.013591132 0.239339849 0 3.5819137912 0.8538800004 -0.0743838705 0 0.0671399797 0.3633073293 -1.5945036001 0 2.4372860177 0.3914532496 -0.8620883515 0 1.1910177602 0.899731506 -0.8345964779 0 3.5019380769 1.8856692641 0.8795052613 0 4.8267391397 0.2307557645 -0.2677705357 0 0.2527371379 -0.8101008156 -2.5129851354 0 4.6174940569 2.2815263539 1.6058554808 0 5.954311151 0.6153465169 0.4519586709 0 5.834825952 1.6402504524 1.3830625302 0 -4.9161247685 -2.5581679002 -2.7968559162 0 0.679264329 -1.902266337 1.5497035853 0 -4.1141031765 0.4933771224 -2.2309843655 0 -3.3879904228 2.0375395577 -1.7451499055 0 -4.6280141106 2.5384593766 0.1091756371 0 -3.3374549945 -1.6699839794 2.3369939596 0 -5.2586871224 2.1647006671 2.4671459978 0 -4.5970799185 0.0425388322 3.5987366509 0 -0.7436478429 -2.8168208314 -0.2573841651 0 2.6500023074 -0.4515549966 -1.5124373445 0 0.9507831508 1.7437676907 -0.1960773867 0 2.5605978627 2.3878730625 1.0661855005 0 4.9143226878 -0.5690489045 -0.9949967507 0 0.9056641342 -0.5248199761 -3.3433204885 0 0.7409287729 -1.6287666099 -1.9800353858 0 -0.6918450446 -1.166835812 -2.9126359696 0 4.5423809662 3.0756683975 2.3378735721 0 6.9055223706 0.1245079011 0.2897918802 0 -4.3408336565 -2.2764581056 -3.6799650775 0 -5.9164373882 -2.133738089 -2.8454081266 0 -4.9685569655 -3.6447334915 -2.7167366401 0 0.6188074401 -2.9241338318 1.9306987137 0 1.0806391031 -1.2407063162 2.314361394 0 1.3067172909 -1.8618905862 0.6578141316