Gaussian 16 GINC-DEPAZ12 APULGAR Optimization meptyldinocap CONF1357 octanol EM64L-G16RevC.01 17-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 50 50 97 97 716 (5D, 7F) 6-311+G(d,p) 144 144 C1[X(C18H24N2O6)] C1[X(C18H24N2O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 340.2023999999997 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9051,1.2753,.9042;-.1834,3.397,-.545;1.9151,3.7847,-.4679;4.1405,-1.9294,-.7664;4.6938,-.0056,-1.5073;.0577,2.5659,2.4614;.9629,3.0482,-.4011;3.9336,-.7537,-.9427;-.3617,-1.4566,1.424;-.7497,-2.6767,.5834;-1.4622,-2.336,-.7184;-1.9196,-3.5773,-1.4745;.5799,-.5369,.6788;-2.6515,-3.2612,-2.7721;.2641,-1.872,2.7555;-3.1233,-4.5067,-3.5125;.296,.812,.4765;1.7836,-1.034,.1971;1.227,1.6362,-.1644;2.6824,-.2022,-.4428;2.4305,1.143,-.6228;-3.8566,-4.1884,-4.8064;-.9452,2.1761,1.928;-2.3266,2.5287,2.2341;-2.6162,3.3106,3.2771;-3.9878,3.7022,3.6761;-1.2816,-.9143,1.6471;-1.404,-3.3019,1.1985;.1346,-3.2893,.3757;-.8052,-1.7432,-1.3637;-2.3281,-1.7009,-.5015;-2.5722,-4.1737,-.8274;-1.0512,-4.2089,-1.6921;-3.5138,-2.6204,-2.5563;-1.9968,-2.6759,-3.4273;-.4372,-2.4819,3.3267;1.1717,-2.4613,2.6109;.5226,-1.0056,3.3659;-2.2631,-5.148,-3.7291;-3.7777,-5.0906,-2.8574;2.0175,-2.0809,.3332;3.1389,1.7899,-1.1193;-4.1887,-5.0961,-5.3128;-4.741,-3.5747,-4.6223;-3.2179,-3.6408,-5.5027;-3.1055,2.1243,1.5989;-1.8078,3.6881,3.8962;-4.7483,3.321,2.9963;-4.2035,3.3354,4.6826;-4.0722,4.79,3.7249; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3889019/Gau-32655.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3889019/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/meptyldinocap/octan #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 meptyldinocap CONF1357 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 20 21 22 22 22 23 24 24 25 25 26 26 26 17 23 7 7 8 8 23 19 20 10 13 15 27 11 28 29 12 30 31 14 32 33 17 18 16 34 35 36 37 38 22 39 40 19 20 41 21 21 42 43 44 45 24 25 46 26 47 48 49 50 1.3565 1.3643 1.2068 1.2057 1.2067 1.2068 1.2009 1.4559 1.4558 1.5316 1.5124 1.5288 1.0909 1.5227 1.0943 1.0956 1.5237 1.0952 1.0956 1.5229 1.0956 1.0956 1.3933 1.3886 1.5238 1.0958 1.0957 1.0909 1.0918 1.0908 1.5209 1.0947 1.0946 1.3989 1.3818 1.0813 1.379 1.3803 1.0802 1.0912 1.092 1.092 1.4582 1.3353 1.0834 1.4811 1.086 1.0889 1.0928 1.0922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 17 2 2 3 4 4 5 10 10 10 13 13 15 9 9 9 11 11 28 10 10 10 12 12 30 11 11 11 14 14 32 9 9 17 12 12 12 16 16 34 9 9 9 36 36 37 14 14 14 22 22 39 1 1 13 13 13 20 7 7 17 8 8 18 19 19 20 16 16 16 43 43 44 1 1 6 23 23 25 24 24 26 25 25 25 48 48 49 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 23 3 19 19 5 20 20 13 15 27 15 27 27 11 28 29 28 29 29 12 30 31 30 31 31 14 32 33 32 33 33 17 18 18 16 34 35 34 35 35 36 37 38 37 38 38 22 39 40 39 40 40 13 19 19 20 41 41 17 21 21 18 21 21 20 42 42 43 44 45 44 45 45 6 24 24 25 46 46 26 47 47 48 49 50 49 50 50 119.2136 124.5402 118.1716 117.2682 124.3534 117.797 117.8496 111.8223 111.4245 107.1343 109.8465 108.8718 107.5824 114.1754 107.3448 110.1774 109.1862 109.9218 105.6501 112.4834 110.1245 109.2835 109.191 109.4698 106.0849 113.4511 109.2193 109.2873 109.2665 109.3489 105.9979 122.2361 119.5333 118.2185 113.1523 109.3744 109.466 109.268 109.3348 105.9949 110.1711 111.8145 111.6249 107.5738 107.6631 107.8088 113.0542 109.3719 109.2869 109.4616 109.4213 106.0012 117.7292 122.1792 120.0861 120.6015 119.3659 120.0311 121.674 116.8213 121.4956 119.3379 118.7701 121.892 117.678 120.7236 121.5903 111.5572 111.3857 111.434 107.4085 107.4082 107.4205 121.5418 110.1818 128.2717 120.7342 117.8879 121.3714 124.4779 119.1671 116.3513 112.706 110.0105 110.2978 108.6399 108.8235 106.1331 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 23 23 17 17 2 2 3 3 4 4 5 5 13 13 13 15 15 15 27 27 27 10 10 15 15 27 27 10 10 10 13 13 13 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 9 9 18 18 9 9 17 17 12 12 12 34 34 34 35 35 35 14 14 14 39 39 39 40 40 40 1 1 13 13 13 13 41 41 7 7 17 17 8 8 18 18 1 1 6 6 23 23 46 46 24 24 24 47 47 47 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 17 17 23 23 19 19 19 19 20 20 20 20 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 13 19 6 24 17 21 17 21 18 21 18 21 11 28 29 11 28 29 11 28 29 17 18 17 18 17 18 36 37 38 36 37 38 36 37 38 12 30 31 12 30 31 12 30 31 14 32 33 14 32 33 14 32 33 16 34 35 16 34 35 16 34 35 1 19 1 19 20 41 20 41 22 39 40 22 39 40 22 39 40 43 44 45 43 44 45 43 44 45 7 21 7 21 8 21 8 21 20 42 20 42 19 42 19 42 25 46 25 46 26 47 26 47 48 49 50 48 49 50 113.5912 -67.2633 -0.1764 -179.4557 -29.1557 149.7664 152.3942 -28.6837 -0.5108 179.4221 179.3769 -0.6902 -60.4111 178.4177 63.844 176.2235 55.0524 -59.5214 58.8013 -62.3698 -176.9436 124.2276 -57.0621 -111.5197 67.1906 6.0466 -175.243 -59.2431 60.3286 -178.8041 176.2736 -64.1547 56.7126 57.9075 177.4793 -61.6535 -175.8532 62.1043 -54.052 -55.7074 -177.7499 66.0938 59.7551 -62.2874 -178.4437 179.2488 57.0993 -58.4458 -58.1813 179.6693 64.1241 57.5535 -64.5959 179.8589 -179.1732 -57.1132 58.6144 -57.05 65.01 -179.2624 58.5555 -179.3845 -63.6568 -3.8247 177.0112 177.4487 -1.7154 -177.5725 1.9793 1.1895 -179.2587 179.8724 -57.8878 57.7458 57.7529 179.9927 -64.3737 -57.842 64.3978 -179.9686 -179.639 -59.6271 60.3164 58.1713 178.1833 -61.8732 -57.5878 62.4242 -177.6323 0.4861 -178.3858 179.6119 0.74 -179.7145 0.3548 0.7366 -179.1941 -178.1348 0.8509 0.7894 179.7751 178.7278 -0.2486 -1.3411 179.6825 174.3358 -4.7486 -4.8818 176.0338 -178.9644 0.3133 0.0877 179.3654 -2.7062 118.7009 -124.5553 177.9976 -60.5952 56.1485 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 742 A 716 A 1128 742 2385.8757804057 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= 716 RedAO= T EigKep= 1.03D-06 NBF= 716 NBsUse= 713 1.00D-06 EigRej= 6.41D-07 NBFU= 713 Berny optimization. local minimum Step number 32 out of a maximum of 267 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00300 0.00377 0.00407 0.00445 0.00455 0.00468 0.00490 0.00677 0.00777 0.00978 0.01043 0.01167 0.01407 0.01748 0.01807 0.01914 0.01962 0.02151 0.02196 0.02321 0.02350 0.02382 0.02557 0.02806 0.03110 0.03470 0.03517 0.03552 0.03572 0.03825 0.04251 0.04478 0.04852 0.04874 0.04890 0.04914 0.04920 0.04983 0.05483 0.05534 0.05593 0.05688 0.06021 0.06716 0.07189 0.07634 0.08464 0.08491 0.08511 0.08540 0.08713 0.10556 0.11066 0.12279 0.12291 0.12337 0.12383 0.12555 0.14587 0.15727 0.15951 0.15965 0.15991 0.16000 0.16006 0.16014 0.16019 0.16039 0.16098 0.16172 0.16239 0.18380 0.19142 0.21252 0.21660 0.21888 0.21950 0.21964 0.22216 0.22992 0.23646 0.24007 0.24629 0.24994 0.25007 0.25119 0.25302 0.25375 0.25558 0.26957 0.28237 0.28952 0.29689 0.30003 0.30055 0.30196 0.30237 0.30520 0.31670 0.32931 0.33059 0.34137 0.34155 0.34164 0.34175 0.34205 0.34229 0.34274 0.34296 0.34311 0.34353 0.34499 0.34509 0.34552 0.34581 0.34607 0.34655 0.34703 0.34724 0.34923 0.35014 0.35318 0.35356 0.35708 0.36022 0.36305 0.37150 0.37578 0.38672 0.39967 0.44575 0.45416 0.47251 0.48428 0.49122 0.51138 0.54116 0.56817 0.59784 0.92073 1.01116 1.01541 1.01662 1.04033 -3.08960836e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 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1.90557 1.90314 1.90972 1.85355 1.97717 1.90751 1.90643 1.90731 1.90695 1.85446 2.11984 2.10309 2.06001 1.98169 1.90690 1.90695 1.90540 1.90524 1.85328 1.91395 1.95320 1.94197 1.87807 1.88664 1.88768 1.97289 1.90548 1.90549 1.91082 1.91092 1.85448 2.05297 2.13307 2.09671 2.10302 2.09708 2.08306 2.12268 2.03548 2.12485 2.08020 2.06869 2.13430 2.04663 2.10943 2.12691 1.94664 1.93917 1.93913 1.87926 1.87925 1.87734 2.11902 1.91557 2.24857 2.10657 2.04262 2.13396 2.18065 2.06366 2.03888 1.96319 1.91979 1.91824 1.90351 1.90261 1.85313 2.08696 -1.08644 -0.02255 3.12606 -0.61367 2.50793 2.55288 -0.60870 0.01847 -3.12386 -3.12355 0.01730 -1.08906 3.07032 1.06113 3.01909 0.89529 -1.11390 0.95967 -1.16413 3.10986 1.86067 -1.25611 -2.24858 0.91783 -0.18884 2.97757 -1.08065 1.00211 3.11619 3.03717 -1.16326 0.95083 0.97847 3.06123 -1.10788 -3.11845 1.03625 -0.98911 -1.01049 -3.13898 1.11884 1.02216 -1.10633 -3.13169 3.14158 1.01043 -1.01169 -1.00584 -3.13700 1.12407 1.01458 -1.11658 -3.13870 -3.14051 -1.00916 1.01149 -1.00924 1.12211 -3.14042 1.01306 -3.13878 -1.11812 -0.03988 3.13283 3.07748 -0.03299 -3.13063 0.00382 0.03494 -3.11379 -3.14106 -1.00979 1.01071 1.00995 3.14122 -1.12147 -1.00894 1.12234 -3.14035 -3.14079 -1.04389 1.04554 1.01412 3.11101 -1.08274 -1.01242 1.08448 -3.10927 0.01283 -3.10774 3.12184 0.00126 3.13568 -0.00514 0.00117 -3.13965 -3.09326 0.02687 0.02832 -3.13474 3.11577 -0.00413 -0.02659 3.13670 -3.14114 -0.00740 0.00813 -3.14131 3.13470 -0.00400 0.00138 -3.13732 0.00221 2.12778 -2.12110 3.14095 -1.01667 1.01763 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000003 0.001394 0.000385 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.399373e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 20 21 22 22 22 23 24 24 25 25 26 26 26 17 23 7 7 8 8 23 19 20 10 13 15 27 11 28 29 12 30 31 14 32 33 17 18 16 34 35 36 37 38 22 39 40 19 20 41 21 21 42 43 44 45 24 25 46 26 47 48 49 50 1.3712 1.3899 1.2253 1.2241 1.227 1.2268 1.2085 1.4709 1.4703 1.5443 1.5195 1.5368 1.0914 1.531 1.0961 1.0975 1.5313 1.097 1.0972 1.5314 1.0979 1.0979 1.4016 1.3944 1.5318 1.0982 1.0981 1.0935 1.0937 1.0936 1.5303 1.0972 1.0973 1.4055 1.3893 1.081 1.3838 1.3861 1.0803 1.0947 1.0955 1.0955 1.4592 1.3403 1.0838 1.4868 1.0881 1.0917 1.0964 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 17 2 2 3 4 4 5 10 10 10 13 13 15 9 9 9 11 11 28 10 10 10 12 12 30 11 11 11 14 14 32 9 9 17 12 12 12 16 16 34 9 9 9 36 36 37 14 14 14 22 22 39 1 1 13 13 13 20 7 7 17 8 8 18 19 19 20 16 16 16 43 43 44 1 1 6 23 23 25 24 24 26 25 25 25 48 48 49 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 23 3 19 19 5 20 20 13 15 27 15 27 27 11 28 29 28 29 29 12 30 31 30 31 31 14 32 33 32 33 33 17 18 18 16 34 35 34 35 35 36 37 38 37 38 38 22 39 40 39 40 40 13 19 19 20 41 41 17 21 21 18 21 21 20 42 42 43 44 45 44 45 45 6 24 24 25 46 46 26 47 47 48 49 50 49 50 50 119.7443 124.2463 118.2583 117.4786 123.7168 118.1209 118.1623 110.5496 111.4224 107.7278 111.5328 107.6584 107.7587 114.2964 107.6887 108.9632 109.3341 109.7689 106.4833 112.9858 109.7826 109.1827 109.0434 109.4193 106.2009 113.283 109.293 109.2304 109.2808 109.2598 106.2526 121.4589 120.4974 118.0291 113.5413 109.2576 109.2597 109.172 109.1625 106.1856 109.6613 111.9099 111.2665 107.6047 108.0966 108.1566 113.0375 109.1759 109.1767 109.4819 109.4878 106.2543 117.6279 122.2136 120.1334 120.4947 120.1528 119.3512 121.6203 116.6249 121.7446 119.1869 118.5272 122.2859 117.2635 120.8602 121.8644 111.5339 111.1062 111.1039 107.6743 107.6732 107.5641 121.4096 109.7555 128.8335 120.6972 117.0339 122.2673 124.9414 118.2388 116.8196 112.4825 109.9969 109.9068 109.0631 109.0112 106.1763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 23 23 17 17 2 2 3 3 4 4 5 5 13 13 13 15 15 15 27 27 27 10 10 15 15 27 27 10 10 10 13 13 13 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 9 9 18 18 9 9 17 17 12 12 12 34 34 34 35 35 35 14 14 14 39 39 39 40 40 40 1 1 13 13 13 13 41 41 7 7 17 17 8 8 18 18 1 1 6 6 23 23 46 46 24 24 24 47 47 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 17 17 23 23 19 19 19 19 20 20 20 20 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 13 19 6 24 17 21 17 21 18 21 18 21 11 28 29 11 28 29 11 28 29 17 18 17 18 17 18 36 37 38 36 37 38 36 37 38 12 30 31 12 30 31 12 30 31 14 32 33 14 32 33 14 32 33 16 34 35 16 34 35 16 34 35 1 19 1 19 20 41 20 41 22 39 40 22 39 40 22 39 40 43 44 45 43 44 45 43 44 45 7 21 7 21 8 21 8 21 20 42 20 42 19 42 19 42 25 46 25 46 26 47 26 47 48 49 50 48 49 119.5578 -62.2618 -1.3041 179.0968 -35.1595 143.6973 146.2684 -34.8748 1.0755 -178.9693 -178.9487 1.0066 -62.3777 175.9371 60.8187 173.0013 51.3161 -63.8023 55.0057 -66.6795 178.2021 106.6061 -71.9765 -128.8358 52.5815 -10.82 170.5973 -61.9179 57.4147 178.5431 174.0146 -66.6528 54.4757 56.0591 175.3917 -63.4798 -178.664 59.383 -56.6614 -57.8874 -179.8404 64.1151 58.5761 -63.3769 -179.4213 180.0083 57.9016 -57.9575 -57.6244 -179.7311 64.4098 58.1387 -63.968 -179.8272 -179.9364 -57.8189 57.9567 -57.823 64.2945 -179.9299 58.0458 -179.8367 -64.0611 -2.2934 179.4867 176.3231 -1.8968 -179.3655 0.2212 2.0042 -178.4091 -179.9686 -57.8558 57.9104 57.8663 179.9792 -64.2547 -57.8078 64.305 -179.9288 -179.9546 -59.8111 59.9048 58.1041 178.2476 -62.0364 -58.0081 62.1354 -178.1487 0.7408 -178.0574 178.8767 0.0785 179.6623 -0.2912 0.0723 -179.8812 -177.2336 1.5357 1.6216 -179.609 178.5187 -0.2374 -1.5275 179.7164 -179.9705 -0.4208 0.4687 -179.9816 179.6062 -0.2289 0.0806 -179.7545 0.1258 121.9125 -121.5304 179.9631 -58.2503 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0523724076 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 340.2023999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.9051,1.2753,.9042;-.1834,3.397,-.545;1.9151,3.7847,-.4679;4.1405,-1.9294,-.7665;4.6938,-.0056,-1.5073;.0577,2.5659,2.4614;.9629,3.0482,-.4011;3.9336,-.7537,-.9427;-.3617,-1.4566,1.424;-.7497,-2.6767,.5834;-1.4622,-2.336,-.7184;-1.9196,-3.5773,-1.4745;.5799,-.5369,.6789;-2.6515,-3.2612,-2.7721;.2641,-1.872,2.7555;-3.1233,-4.5067,-3.5125;.296,.812,.4765;1.7836,-1.034,.1971;1.2271,1.6362,-.1644;2.6824,-.2022,-.4428;2.4305,1.143,-.6228;-3.8566,-4.1884,-4.8064;-.9452,2.1761,1.928;-2.3266,2.5287,2.2341;-2.6162,3.3106,3.2771;-3.9878,3.7022,3.6761;-1.2816,-.9143,1.6471;-1.404,-3.3019,1.1985;.1346,-3.2893,.3757;-.8052,-1.7432,-1.3637;-2.3281,-1.7009,-.5015;-2.5722,-4.1737,-.8274;-1.0512,-4.2089,-1.6921;-3.5138,-2.6204,-2.5563;-1.9968,-2.6759,-3.4273;-.4372,-2.4819,3.3267;1.1717,-2.4613,2.6109;.5226,-1.0056,3.3658;-2.2631,-5.148,-3.7291;-3.7777,-5.0905,-2.8574;2.0175,-2.0809,.3332;3.1389,1.7899,-1.1193;-4.1887,-5.0961,-5.3128;-4.741,-3.5747,-4.6223;-3.2179,-3.6409,-5.5027;-3.1055,2.1243,1.5989;-1.8078,3.6881,3.8962;-4.7483,3.321,2.9963;-4.2035,3.3354,4.6826;-4.0722,4.79,3.7249; 0.000000 2.668820 0.000000 4.016670 2.135484 0.000000 6.206403 6.864139 6.139429 0.000000 6.229239 6.024197 4.813253 2.134504 0.000000 2.239976 3.128421 3.676459 6.877244 6.622416 0.000000 2.887248 1.206829 1.205736 5.916669 4.946567 3.040692 0.000000 5.562431 5.859732 4.989650 1.206725 1.206804 6.134330 4.855145 0.000000 2.833501 5.240798 6.019480 5.028990 6.021204 4.175250 5.037651 4.954181 0.000000 3.968056 6.203542 7.067986 5.127801 6.413815 5.627080 6.056078 5.287698 1.531626 0.000000 3.998105 5.876466 6.995170 5.617650 6.629429 6.037408 5.913614 5.627489 2.564089 1.522661 0.000000 5.498650 7.247019 8.361668 6.319920 7.516295 7.559105 7.304606 6.520366 3.914815 2.532706 1.523694 0.000000 2.353764 4.190044 4.666334 4.087282 4.688888 3.616341 3.763764 3.731433 1.512416 2.521005 3.059284 4.486432 0.000000 6.094673 7.442005 8.706802 7.206047 8.133359 8.287614 7.648087 7.279941 5.109501 3.900976 2.547130 1.522922 5.456413 0.000000 3.834033 6.233442 6.716722 5.237719 6.424686 4.452433 5.887288 5.328397 1.528771 2.528558 3.906907 5.056659 2.488874 6.401967 0.000000 7.606494 8.939636 10.168684 8.182019 9.240505 9.789151 9.135240 8.395730 6.426385 5.075324 3.908673 2.542841 6.858545 1.523789 7.596327 0.000000 1.356512 2.820553 3.514327 4.882713 4.893329 2.659416 2.493044 4.206873 2.544936 3.643645 3.798605 5.289765 1.393291 5.986038 3.521157 7.476130 0.000000 3.614194 4.904500 4.866167 2.699044 3.525807 4.589738 4.206611 2.449439 2.507215 3.043924 3.615106 4.793373 1.388618 5.783315 3.091396 7.063869 2.387290 0.000000 2.412123 2.287996 2.276354 4.643700 4.064076 3.021054 1.455855 3.693555 3.822578 4.802878 4.828797 6.228798 2.419169 6.769597 4.664795 8.238297 1.398913 2.751426 0.000000 4.107070 4.601955 4.060130 2.283416 2.284106 4.794400 3.677408 1.455791 3.784835 4.353846 4.669847 5.799532 2.406459 6.575262 4.343482 7.852270 2.751202 1.381761 2.361183 0.000000 3.670906 3.452481 2.696002 3.519116 2.687722 4.143325 2.415133 2.441073 4.329309 5.114523 5.221662 6.475318 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7093,-1.3412,.153;-1.7125,-1.2531,-2.398;-3.4299,.0643,-2.4544;-1.0156,4.89,.6612;-2.2723,4.6185,-1.0791;-2.9011,-1.8636,.4112;-2.3435,-.2785,-2.0064;-1.5678,4.1816,-.1748;.4355,.2623,2.1874;1.9322,.5697,1.9637;2.5219,-.0578,.6978;4.0139,.2388,.5226;-.4011,.8315,1.0538;4.6107,-.3856,-.742;-.0444,.7741,3.5546;6.1037,-.0938,-.9224;-.9717,.0026,.0782;-.5977,2.2074,.9412;-1.7497,.5579,-.9522;-1.3734,2.7268,-.0876;-1.9756,1.9203,-1.0405;6.6879,-.7223,-2.1894;-1.757,-2.2405,.3127;-1.2367,-3.6034,.344;-2.0634,-4.6482,.4898;-1.6378,-6.0723,.5258;.3137,-.8223,2.1765;2.4816,.205,2.8393;2.073,1.6579,1.9388;1.9789,.3047,-.1838;2.3668,-1.1435,.7278;4.562,-.1267,1.4008;4.1658,1.3259,.4961;4.4562,-1.4725,-.7168;4.0631,-.0188,-1.6203;.5059,.2662,4.3515;.1232,1.8487,3.6699;-1.1105,.578,3.6997;6.2581,.9922,-.9479;6.6513,-.4614,-.0454;-.1516,2.8803,1.6601;-2.5812,2.3311,-1.8351;7.7545,-.4994,-2.2935;6.5754,-1.812,-2.1772;6.1809,-.3477,-3.0854;-.1649,-3.7241,.2371;-3.1292,-4.4517,.5877;-.5573,-6.1879,.4213;-1.9582,-6.5358,1.4664;-2.1359,-6.6312,-.2752; 0.1590665 0.1436679 0.0979112 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= 718 715 715 716 718 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= 716 RedAO= T EigKep= 1.13D-06 NBF= 716 NBsUse= 713 1.00D-06 EigRej= 7.46D-07 NBFU= 713 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= 728 725 728 728 728 MxSgAt= 50 MxSgA2= 50. 1 8.87590956e-01 -3.42412963e+00 1.57166135e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010819797 -0.005383537 -0.005932910 -0.027269644 0.010002819 -0.003997057 0.022712038 0.019636534 -0.000988079 0.006753980 -0.029994662 0.003819495 0.020529569 0.017814300 -0.014559888 0.013585212 0.005799197 0.007930810 0.002867604 -0.016623874 0.002263716 -0.015753398 0.007208645 0.006191947 -0.002216629 0.000909857 0.001285159 -0.000223419 -0.003162510 0.000793271 -0.000384057 0.001160422 -0.000967623 0.000243145 -0.001114488 0.000545763 -0.000820864 -0.002202083 0.000269648 -0.000252609 0.001125633 -0.000487680 0.001113850 -0.001284632 0.004858102 0.000016442 -0.001875739 0.000073730 0.005501843 -0.004147962 -0.001623778 -0.000032367 -0.005660519 0.001364459 0.001609674 -0.004657926 -0.000296154 -0.005122130 0.002426989 0.002027084 0.003834072 0.003265301 -0.002805368 -0.001708359 -0.000220483 -0.002969993 -0.012657533 0.003200176 0.002666817 -0.000969713 -0.000931391 -0.001139423 -0.000640713 0.001675421 0.002501256 -0.002438030 0.000561167 0.000223203 0.000286455 0.001989609 -0.000783159 -0.001031307 -0.000671494 0.000747000 0.001044044 -0.000069283 -0.000348515 0.001054810 0.000675295 -0.000400402 -0.001179129 0.000748027 0.000430499 -0.001147641 -0.000736005 0.000938679 0.001374673 -0.000785304 -0.000431274 -0.001402501 0.000777258 0.000431998 0.001175307 0.000726455 -0.001037553 -0.001597636 -0.001268476 0.000765441 0.001574844 -0.000765777 -0.001011007 0.000474752 0.002036899 0.000600276 0.001641424 -0.000803895 -0.000272488 -0.001114302 -0.000740799 0.001320106 0.001099873 0.000577442 -0.000638665 -0.000201508 -0.000029022 0.000179132 -0.000726824 -0.002053680 -0.001147740 -0.001825785 0.001434100 0.000755014 0.001671257 0.001310746 -0.001217979 0.000865515 -0.000927526 -0.001056025 0.001957565 -0.000018318 -0.000114976 -0.001156288 -0.000914232 -0.001493689 -0.000293370 -0.000675255 0.002562431 -0.000002394 0.002656582 0.000176384 0.029994662 0.005942711 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1261.45699600182 -1261.45699965601 -0.000003654187 -1261.45699966897 -0.000000012958 -1261.45699969026 -0.000000021299 -1261.45699969606 -0.000000005795 -1261.45699969728 -0.000000001216 -1261.45699969745 -0.000000000179 -1261.45699969732 0.000000000130 -1261.45699969744 -0.000000000111 -1261.45699969762 -0.000000000180 -1261.45699970 10 1.256365344383e+03 -7.709529877888e+03 2.808366110310e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245605578 LenY= 4245054272 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) PT401846.200S 2022-06-17T19:32:05.000 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 O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.116122 -0.000221 -0.024271 -0.047019 -0.044378 -0.226369 -0.161941 -0.167468 0.257627 -0.410468 0.018424 -0.496456 1.620762 -0.288682 -0.715695 -0.259205 -0.216774 -0.887834 0.333045 -0.246626 -0.153843 -0.667533 -0.701467 0.277131 -0.036217 -0.729593 0.170135 0.157212 0.162956 0.150172 0.149307 0.150812 0.151711 0.144528 0.144376 0.155422 0.169690 0.159782 0.141442 0.140968 0.195041 0.208933 0.143955 0.139685 0.140365 0.176395 0.188348 0.160809 0.179272 0.177632 -0.00000 -19.20063 -19.18562 -19.18481 -19.18135 -19.18123 -19.13649 -14.58036 -14.57638 -10.32985 -10.28862 -10.26635 -10.25901 -10.22838 -10.21967 -10.21898 -10.20765 -10.18864 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3.67980 3.69122 3.72681 3.75991 3.77767 3.78159 3.78459 3.78908 3.80674 3.81048 3.81471 3.81841 3.82494 3.83977 3.84566 3.85410 3.87013 3.88155 3.89295 3.91358 3.95181 4.05137 4.08119 4.09540 4.12643 4.14249 4.19018 4.20204 4.22614 4.27725 4.35560 4.37985 4.40693 4.41058 4.50497 4.53637 4.69389 4.73626 4.83662 4.97685 4.99877 5.02112 5.07257 5.08973 5.10496 5.13281 5.14504 5.15943 5.20699 5.26102 5.43499 5.66898 5.73306 5.75366 5.94014 6.23546 6.24829 23.54093 23.74778 23.85117 23.88442 23.88808 23.89656 23.90518 23.91846 23.92880 23.93884 23.95815 23.96182 23.98081 23.99239 24.02274 24.06912 24.14767 24.21785 35.37978 35.40843 49.87142 49.88017 49.95739 49.97680 49.98512 50.01874 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.100790 -0.004717 -0.027713 -0.048673 -0.044860 -0.231201 -0.130335 -0.182240 0.322954 -0.255371 -0.013330 -0.764943 1.446703 -0.187582 -0.632669 -0.281348 -0.202285 -1.011879 0.251366 -0.174955 -0.167200 -0.664514 -0.570427 0.390342 -0.112963 -0.717523 0.172230 0.156708 0.165801 0.160979 0.159540 0.153242 0.153482 0.143988 0.144307 0.160038 0.167285 0.159182 0.142266 0.142177 0.198178 0.211228 0.145155 0.140533 0.141232 0.183199 0.191193 0.162247 0.179297 0.181087 -0.00000 2.13989570e+00 -2.60764970e+00 2.08988647e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.4391 -6.6280 5.3120 10.0862 -175.1184 -156.8566 -160.9268 11.8846 -7.6557 -5.8657 -10.8178 7.4440 3.3738 11.8846 -7.6557 -5.8657 26.5096 -368.6352 25.1018 -9.5816 -16.5613 35.2633 13.1731 16.8368 25.9785 1.1655 -8110.5719 -6260.5997 -2266.4140 24.2609 -19.5393 680.1549 -74.6703 7.5118 -45.5811 -2314.7784 -1789.6407 -1443.3178 -22.6192 -63.4577 -7.3216 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0.000001264 -0.000002894 -0.000004727 -0.000001777 -0.000002951 0.000000920 -0.000001071 0.000000504 -0.000000680 0.000002652 0.000000604 -0.000002098 0.000000019 0.000000288 -0.000000042 -0.000000235 0.000000109 -0.000001559 0.000000259 0.000000812 -0.000001447 0.000000835 -0.000001188 -0.000001613 0.000001594 0.000003629 -0.000000557 -0.000000837 0.000000028 -0.000002357 0.000000657 0.000000558 -0.000001580 0.000001627 0.000000081 0.000001146 -0.000004457 -0.000003306 0.000001160 -0.000006488 0.000001298 -0.000002764 0.000001604 -0.000000793 -0.000000379 0.000000744 -0.000000227 -0.000001164 0.000000416 0.000000554 0.000001450 -0.000000131 -0.000000798 0.000001244 -0.000000682 -0.000000543 0.000001874 0.000002136 -0.000000776 0.000002978 0.000002882 -0.000001570 0.000002176 0.000001630 -0.000001260 340.2023999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8466,.933,.8509;-.331,2.9711,-.9103;1.6862,3.6967,-.6059;4.6419,-1.7859,-.4389;5.0095,.1676,-1.2937;-.1402,2.6324,2.1761;.8418,2.8105,-.5938;4.2989,-.6371,-.6998;-.0107,-1.6649,1.6077;-.5367,-2.7794,.6771;-1.4204,-2.2787,-.4684;-1.9516,-3.4105,-1.3525;.8741,-.6998,.8368;-2.8364,-2.9171,-2.501;.7204,-2.2498,2.8263;-3.3724,-4.0448,-3.3884;.4334,.5876,.501;2.146,-1.0874,.4166;1.2792,1.4615,-.2035;2.9601,-.2006,-.2769;2.5557,1.0886,-.5863;-4.2541,-3.539,-4.5323;-1.0615,2.0054,1.7085;-2.4939,2.1922,1.9153;-2.9486,3.1721,2.7088;-4.3835,3.4523,2.9788;-.8722,-1.1037,1.974;-1.1058,-3.486,1.2923;.3167,-3.3373,.271;-.8568,-1.5728,-1.0908;-2.2642,-1.714,-.0525;-2.5206,-4.1171,-.7343;-1.105,-3.9753,-1.7645;-3.6816,-2.3497,-2.089;-2.2665,-2.2113,-3.1198;.0262,-2.8542,3.4167;1.5529,-2.8952,2.5318;1.114,-1.4583,3.4702;-2.5279,-4.6115,-3.8004;-3.9429,-4.7495,-2.7705;2.5103,-2.0816,.6344;3.1961,1.7741,-1.1219;-4.6239,-4.364,-5.1495;-5.124,-2.9946,-4.1488;-3.6994,-2.8572,-5.1862;-3.1594,1.5126,1.3958;-2.2219,3.8194,3.1955;-5.0491,2.7628,2.4559;-4.5809,3.3931,4.0557;-4.6261,4.4788,2.6798; Gaussian 16 GINC-DEPAZ12 APULGAR Optimization meptyldinocap CONF1357 octanol EM64L-G16RevC.01 144 C1[X(C18H24N2O6)] 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 0 340.2023999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8466,.933,.8509;-.331,2.9711,-.9103;1.6862,3.6967,-.6059;4.6419,-1.7859,-.4389;5.0095,.1676,-1.2937;-.1402,2.6324,2.1761;.8418,2.8105,-.5938;4.2989,-.6371,-.6998;-.0107,-1.6649,1.6077;-.5367,-2.7794,.6771;-1.4204,-2.2787,-.4684;-1.9516,-3.4105,-1.3525;.8741,-.6998,.8368;-2.8364,-2.9171,-2.501;.7204,-2.2498,2.8263;-3.3724,-4.0448,-3.3884;.4334,.5876,.501;2.146,-1.0874,.4166;1.2792,1.4615,-.2035;2.9601,-.2006,-.2769;2.5557,1.0886,-.5863;-4.2541,-3.539,-4.5323;-1.0615,2.0054,1.7085;-2.4939,2.1922,1.9153;-2.9486,3.1721,2.7088;-4.3835,3.4523,2.9788;-.8722,-1.1037,1.974;-1.1058,-3.486,1.2923;.3167,-3.3373,.271;-.8568,-1.5728,-1.0908;-2.2642,-1.714,-.0525;-2.5206,-4.1171,-.7343;-1.105,-3.9753,-1.7645;-3.6816,-2.3497,-2.089;-2.2665,-2.2113,-3.1198;.0262,-2.8542,3.4167;1.5529,-2.8952,2.5318;1.114,-1.4583,3.4702;-2.5279,-4.6115,-3.8004;-3.9429,-4.7495,-2.7705;2.5103,-2.0816,.6344;3.1961,1.7741,-1.1219;-4.6239,-4.364,-5.1495;-5.124,-2.9946,-4.1488;-3.6994,-2.8572,-5.1862;-3.1594,1.5126,1.3958;-2.2219,3.8194,3.1955;-5.0491,2.7628,2.4559;-4.5809,3.3931,4.0557;-4.6261,4.4788,2.6798; Optimization meptyldinocap CONF1357 octanol 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/meptyldinocap/octanol/CONF1357/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 1 1 2 3 4 5 6 7 8 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 16 16 17 18 18 19 20 21 22 22 22 23 24 24 25 25 26 26 26 17 23 7 7 8 8 23 19 20 10 13 15 27 11 28 29 12 30 31 14 32 33 17 18 16 34 35 36 37 38 22 39 40 19 20 41 21 21 42 43 44 45 24 25 46 26 47 48 49 50 1.3712 1.3899 1.2253 1.2241 1.227 1.2268 1.2085 1.4709 1.4703 1.5443 1.5195 1.5368 1.0914 1.531 1.0961 1.0975 1.5313 1.097 1.0972 1.5314 1.0979 1.0979 1.4016 1.3944 1.5318 1.0982 1.0981 1.0935 1.0937 1.0936 1.5303 1.0972 1.0973 1.4055 1.3893 1.081 1.3838 1.3861 1.0803 1.0947 1.0955 1.0955 1.4592 1.3403 1.0838 1.4868 1.0881 1.0917 1.0964 1.0964 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 17 2 2 3 4 4 5 10 10 10 13 13 15 9 9 9 11 11 28 10 10 10 12 12 30 11 11 11 14 14 32 9 9 17 12 12 12 16 16 34 9 9 9 36 36 37 14 14 14 22 22 39 1 1 13 13 13 20 7 7 17 8 8 18 19 19 20 16 16 16 43 43 44 1 1 6 23 23 25 24 24 26 25 25 25 48 48 49 1 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 23 3 19 19 5 20 20 13 15 27 15 27 27 11 28 29 28 29 29 12 30 31 30 31 31 14 32 33 32 33 33 17 18 18 16 34 35 34 35 35 36 37 38 37 38 38 22 39 40 39 40 40 13 19 19 20 41 41 17 21 21 18 21 21 20 42 42 43 44 45 44 45 45 6 24 24 25 46 46 26 47 47 48 49 50 49 50 50 119.7443 124.2463 118.2583 117.4786 123.7168 118.1209 118.1623 110.5496 111.4224 107.7278 111.5328 107.6584 107.7587 114.2964 107.6887 108.9632 109.3341 109.7689 106.4833 112.9858 109.7826 109.1827 109.0434 109.4193 106.2009 113.283 109.293 109.2304 109.2808 109.2598 106.2526 121.4589 120.4974 118.0291 113.5413 109.2576 109.2597 109.172 109.1625 106.1856 109.6613 111.9099 111.2665 107.6047 108.0966 108.1566 113.0375 109.1759 109.1767 109.4819 109.4878 106.2543 117.6279 122.2136 120.1334 120.4947 120.1528 119.3512 121.6203 116.6249 121.7446 119.1869 118.5272 122.2859 117.2635 120.8602 121.8644 111.5339 111.1062 111.1039 107.6743 107.6732 107.5641 121.4096 109.7555 128.8335 120.6972 117.0339 122.2673 124.9414 118.2388 116.8196 112.4825 109.9969 109.9068 109.0631 109.0112 106.1763 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 23 23 17 17 2 2 3 3 4 4 5 5 13 13 13 15 15 15 27 27 27 10 10 15 15 27 27 10 10 10 13 13 13 27 27 27 9 9 9 28 28 28 29 29 29 10 10 10 30 30 30 31 31 31 11 11 11 32 32 32 33 33 33 9 9 18 18 9 9 17 17 12 12 12 34 34 34 35 35 35 14 14 14 39 39 39 40 40 40 1 1 13 13 13 13 41 41 7 7 17 17 8 8 18 18 1 1 6 6 23 23 46 46 24 24 24 47 47 47 1 1 1 1 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 23 23 23 23 24 24 24 24 25 25 25 25 25 25 17 17 23 23 19 19 19 19 20 20 20 20 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 16 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 26 26 13 19 6 24 17 21 17 21 18 21 18 21 11 28 29 11 28 29 11 28 29 17 18 17 18 17 18 36 37 38 36 37 38 36 37 38 12 30 31 12 30 31 12 30 31 14 32 33 14 32 33 14 32 33 16 34 35 16 34 35 16 34 35 1 19 1 19 20 41 20 41 22 39 40 22 39 40 22 39 40 43 44 45 43 44 45 43 44 45 7 21 7 21 8 21 8 21 20 42 20 42 19 42 19 42 25 46 25 46 26 47 26 47 48 49 50 48 49 50 119.5578 -62.2618 -1.3041 179.0968 -35.1595 143.6973 146.2684 -34.8748 1.0755 -178.9693 -178.9487 1.0066 -62.3777 175.9371 60.8187 173.0013 51.3161 -63.8023 55.0057 -66.6795 178.2021 106.6061 -71.9765 -128.8358 52.5815 -10.82 170.5973 -61.9179 57.4147 178.5431 174.0146 -66.6528 54.4757 56.0591 175.3917 -63.4798 -178.664 59.383 -56.6614 -57.8874 -179.8404 64.1151 58.5761 -63.3769 -179.4213 -179.9917 57.9016 -57.9575 -57.6244 -179.7311 64.4098 58.1387 -63.968 -179.8272 -179.9364 -57.8189 57.9567 -57.823 64.2945 -179.9299 58.0458 -179.8367 -64.0611 -2.2934 179.4867 176.3231 -1.8968 -179.3655 0.2212 2.0042 -178.4091 -179.9686 -57.8558 57.9104 57.8663 179.9792 -64.2547 -57.8078 64.305 -179.9288 -179.9546 -59.8111 59.9048 58.1041 178.2476 -62.0364 -58.0081 62.1354 -178.1487 0.7408 -178.0574 178.8767 0.0785 179.6623 -0.2912 0.0723 -179.8812 -177.2336 1.5357 1.6216 -179.609 178.5187 -0.2374 -1.5275 179.7164 -179.9705 -0.4208 0.4687 -179.9816 179.6062 -0.2289 0.0806 -179.7545 0.1258 121.9125 -121.5304 179.9631 -58.2503 58.3068 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00152 0.00200 0.00208 0.00226 0.00238 0.00259 0.00301 0.00328 0.00420 0.00427 0.00471 0.00481 0.00791 0.01256 0.01642 0.01680 0.01798 0.01898 0.01918 0.01933 0.02294 0.02556 0.02757 0.02813 0.03000 0.03322 0.03460 0.03637 0.03781 0.03794 0.03807 0.03852 0.03925 0.03972 0.03980 0.04138 0.04297 0.04510 0.04537 0.04544 0.04605 0.04789 0.05274 0.05316 0.05567 0.06907 0.06943 0.07150 0.07302 0.07368 0.07489 0.09486 0.10349 0.11025 0.11096 0.11201 0.11419 0.11592 0.11976 0.12008 0.12009 0.12225 0.12447 0.12908 0.13624 0.13655 0.13754 0.13999 0.14461 0.14550 0.15141 0.15723 0.16093 0.16639 0.16806 0.17416 0.17615 0.17975 0.18364 0.18464 0.19061 0.20246 0.20708 0.21296 0.21986 0.22309 0.22816 0.23118 0.23603 0.24099 0.24331 0.26527 0.26695 0.27414 0.27740 0.28265 0.28613 0.29269 0.30574 0.31088 0.31666 0.31758 0.31916 0.31980 0.32146 0.32171 0.32297 0.32555 0.32684 0.32699 0.32737 0.32867 0.32897 0.33177 0.33195 0.33272 0.33383 0.33634 0.33642 0.33977 0.34105 0.34201 0.34465 0.34770 0.35121 0.35992 0.36614 0.37449 0.37856 0.38660 0.39953 0.41016 0.44079 0.46090 0.47367 0.49266 0.51732 0.53993 0.54707 0.57448 0.59755 0.75780 0.76794 0.82870 Angle between quadratic step and forces= 76.76 degrees. 1 2 0.00063205 0.00000032 0.00000028 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 2.59121 2.62656 2.31555 2.31325 2.31872 2.31832 2.28380 2.77952 2.77847 2.91822 2.87135 2.90407 2.06253 2.89319 2.07136 2.07395 2.89367 2.07294 2.07335 2.89397 2.07470 2.07479 2.64862 2.63508 2.89470 2.07520 2.07513 2.06641 2.06681 2.06658 2.89184 2.07348 2.07351 2.65601 2.62533 2.04288 2.61499 2.61931 2.04140 2.06863 2.07027 2.07023 2.75754 2.53278 2.04811 2.80960 2.05623 2.06306 2.07198 2.07191 2.08993 2.16851 2.06400 2.05039 2.15927 2.06160 2.06232 1.92945 1.94469 1.88021 1.94661 1.87899 1.88074 1.99485 1.87952 1.90177 1.90824 1.91583 1.85848 1.97197 1.91607 1.90560 1.90317 1.90973 1.85356 1.97716 1.90752 1.90643 1.90731 1.90694 1.85446 2.11986 2.10308 2.06000 1.98167 1.90690 1.90694 1.90541 1.90525 1.85329 1.91395 1.95320 1.94197 1.87806 1.88664 1.88769 1.97288 1.90548 1.90549 1.91082 1.91092 1.85449 2.05299 2.13303 2.09672 2.10303 2.09706 2.08307 2.12267 2.03549 2.12484 2.08020 2.06869 2.13429 2.04663 2.10941 2.12694 1.94663 1.93917 1.93913 1.87927 1.87925 1.87735 2.11900 1.91559 2.24857 2.10656 2.04263 2.13397 2.18064 2.06366 2.03889 1.96319 1.91981 1.91824 1.90351 1.90260 1.85313 2.08668 -1.08667 -0.02276 3.12583 -0.61365 2.50799 2.55287 -0.60868 0.01877 -3.12360 -3.12324 0.01757 -1.08870 3.07068 1.06149 3.01944 0.89564 -1.11356 0.96003 -1.16378 3.11021 1.86063 -1.25623 -2.24861 0.91772 -0.18884 2.97749 -1.08067 1.00208 3.11617 3.03713 -1.16331 0.95078 0.97842 3.06116 -1.10793 -3.11827 1.03643 -0.98893 -1.01033 -3.13881 1.11902 1.02235 -1.10614 -3.13149 -3.14145 1.01057 -1.01155 -1.00574 -3.13690 1.12416 1.01471 -1.11645 -3.13858 -3.14048 -1.00913 1.01153 -1.00920 1.12215 -3.14037 1.01309 -3.13874 -1.11808 -0.04003 3.13263 3.07742 -0.03311 -3.13052 0.00386 0.03498 -3.11383 -3.14105 -1.00977 1.01073 1.00996 3.14123 -1.12146 -1.00894 1.12233 -3.14035 -3.14080 -1.04390 1.04554 1.01411 3.11101 -1.08274 -1.01243 1.08447 -3.10928 0.01293 -3.10769 3.12199 0.00137 3.13570 -0.00508 0.00126 -3.13952 -3.09331 0.02680 0.02830 -3.13477 3.11574 -0.00414 -0.02666 3.13664 -3.14108 -0.00734 0.00818 -3.14127 3.13472 -0.00400 0.00141 -3.13731 0.00220 2.12777 -2.12111 3.14095 -1.01666 1.01765 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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-0.00002 0.00003 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00006 -0.00003 -0.00004 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00022 0.00013 0.00020 0.00023 0.00001 0.00000 0.00004 0.00003 -0.00124 -0.00121 -0.00125 -0.00122 -0.00045 -0.00044 -0.00045 -0.00044 -0.00043 -0.00043 -0.00044 -0.00043 -0.00043 -0.00000 0.00011 -0.00001 0.00010 -0.00002 0.00009 0.00007 0.00010 0.00008 0.00012 0.00014 0.00013 0.00010 0.00013 0.00012 -0.00033 -0.00034 -0.00035 -0.00033 -0.00033 -0.00034 -0.00034 -0.00034 -0.00035 -0.00032 -0.00031 -0.00031 -0.00026 -0.00025 -0.00025 -0.00029 -0.00028 -0.00028 -0.00018 -0.00019 -0.00020 -0.00019 -0.00020 -0.00021 -0.00019 -0.00020 -0.00021 0.00016 0.00025 0.00005 0.00014 -0.00019 -0.00007 -0.00009 0.00004 -0.00009 -0.00008 -0.00009 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00007 -0.00004 -0.00004 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00000 0.00001 -0.00010 -0.00008 0.00001 -0.00002 -0.00011 -0.00015 -0.00001 0.00002 -0.00003 0.00001 0.00005 0.00001 0.00008 0.00004 -0.00003 -0.00004 -0.00000 -0.00000 -0.00007 -0.00004 -0.00007 -0.00003 0.00021 0.00022 0.00022 0.00017 0.00019 0.00019 -0.00004 -0.00006 0.00000 -0.00002 -0.00000 0.00000 0.00001 0.00002 0.00001 0.00006 -0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00003 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00002 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00013 -0.00003 0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00005 0.00002 0.00003 0.00001 0.00002 -0.00002 0.00003 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00006 -0.00003 -0.00004 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00000 0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00003 -0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00022 0.00013 0.00020 0.00023 0.00001 0.00000 0.00004 0.00003 -0.00124 -0.00121 -0.00125 -0.00122 -0.00045 -0.00044 -0.00045 -0.00044 -0.00043 -0.00043 -0.00044 -0.00043 -0.00043 -0.00000 0.00011 -0.00001 0.00010 -0.00002 0.00009 0.00007 0.00010 0.00008 0.00012 0.00014 0.00013 0.00010 0.00013 0.00012 -0.00033 -0.00034 -0.00035 -0.00033 -0.00033 -0.00034 -0.00034 -0.00034 -0.00035 -0.00032 -0.00031 -0.00031 -0.00026 -0.00025 -0.00025 -0.00029 -0.00028 -0.00028 -0.00018 -0.00019 -0.00020 -0.00019 -0.00020 -0.00021 -0.00019 -0.00020 -0.00021 0.00016 0.00025 0.00005 0.00014 -0.00019 -0.00007 -0.00009 0.00004 -0.00009 -0.00008 -0.00009 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00007 -0.00004 -0.00004 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00000 0.00001 -0.00010 -0.00008 0.00001 -0.00002 -0.00011 -0.00015 -0.00001 0.00002 -0.00003 0.00001 0.00005 0.00001 0.00008 0.00004 -0.00003 -0.00004 -0.00000 -0.00000 -0.00007 -0.00004 -0.00007 -0.00003 0.00021 0.00022 0.00022 0.00017 0.00019 0.00019 2.59117 2.62649 2.31555 2.31324 2.31872 2.31833 2.28381 2.77954 2.77848 2.91828 2.87133 2.90407 2.06253 2.89319 2.07136 2.07395 2.89369 2.07294 2.07334 2.89398 2.07470 2.07479 2.64865 2.63508 2.89471 2.07520 2.07513 2.06641 2.06680 2.06658 2.89185 2.07348 2.07351 2.65600 2.62533 2.04288 2.61500 2.61930 2.04139 2.06863 2.07027 2.07023 2.75755 2.53278 2.04812 2.80962 2.05622 2.06306 2.07197 2.07191 2.09007 2.16848 2.06400 2.05041 2.15926 2.06160 2.06233 1.92940 1.94470 1.88024 1.94662 1.87901 1.88072 1.99488 1.87952 1.90176 1.90822 1.91582 1.85849 1.97199 1.91613 1.90556 1.90313 1.90972 1.85355 1.97717 1.90752 1.90643 1.90730 1.90695 1.85446 2.11984 2.10308 2.06001 1.98169 1.90689 1.90695 1.90540 1.90524 1.85329 1.91394 1.95323 1.94195 1.87807 1.88664 1.88767 1.97289 1.90548 1.90549 1.91082 1.91092 1.85448 2.05297 2.13306 2.09672 2.10302 2.09709 2.08306 2.12268 2.03548 2.12485 2.08020 2.06868 2.13430 2.04663 2.10943 2.12692 1.94665 1.93917 1.93913 1.87926 1.87925 1.87735 2.11903 1.91559 2.24855 2.10657 2.04261 2.13397 2.18065 2.06365 2.03888 1.96319 1.91981 1.91822 1.90352 1.90260 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3.14112 -1.01647 1.01784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000003 0.002875 0.000632 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.988328e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 742 A 716 A 716 1128 742 97 97 2383.3865340043 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 -0.0526225292 PCM SMD-Coulomb. 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0.1590665 0.1436679 0.0979112 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= 716 RedAO= T EigKep= 1.13D-06 NBF= 716 NBsUse= 713 1.00D-06 EigRej= 7.46D-07 NBFU= 713 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= 728 725 728 728 728 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1261.45699969743 -1261.45699970 1 1.256365344738e+03 -7.709529879314e+03 2.808366111380e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245605578 LenY= 4245054272 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= 9.8629, EpsInf= 2.0435) 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. 15524 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 720000000 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= 5.98D-14 1.00D-09 XBig12= 3.78D+02 9.07D+00. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 5.98D-14 1.00D-09 XBig12= 1.12D+02 3.23D+00. 150 vectors produced by pass 2 Test12= 5.98D-14 1.00D-09 XBig12= 7.27D-01 8.42D-02. 150 vectors produced by pass 3 Test12= 5.98D-14 1.00D-09 XBig12= 3.85D-03 4.92D-03. 150 vectors produced by pass 4 Test12= 5.98D-14 1.00D-09 XBig12= 9.77D-06 3.22D-04. 121 vectors produced by pass 5 Test12= 5.98D-14 1.00D-09 XBig12= 1.62D-08 1.09D-05. 46 vectors produced by pass 6 Test12= 5.98D-14 1.00D-09 XBig12= 2.32D-11 4.31D-07. 3 vectors produced by pass 7 Test12= 5.98D-14 1.00D-09 XBig12= 3.26D-14 2.08D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 920 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 360.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 320.272 -1.061 444.915 47.826 9.985 315.370 361.962 -10.794 471.817 64.781 13.281 352.998 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT155375.300S 2022-06-17T21:20:11.000 -19.20063 -19.18562 -19.18481 -19.18135 -19.18123 -19.13649 -14.58036 -14.57638 -10.32985 -10.28862 -10.26635 -10.25901 -10.22838 -10.21967 -10.21898 -10.20765 -10.18864 -10.18699 -10.17189 -10.16462 -10.15957 -10.15728 -10.15616 -10.15539 -10.15402 -10.14968 -1.26357 -1.25859 -1.14217 -1.08836 -1.08352 -1.05657 -0.92552 -0.85456 -0.84620 -0.82319 -0.80300 -0.78270 -0.75646 -0.75034 -0.73680 -0.71366 -0.69962 -0.66215 -0.65513 -0.63735 -0.61021 -0.59642 -0.58570 -0.57604 -0.57148 -0.56629 -0.56444 -0.56133 -0.55239 -0.54989 -0.53973 -0.53480 -0.51905 -0.51426 -0.48354 -0.47551 -0.47009 -0.45736 -0.44848 -0.44122 -0.43817 -0.43249 -0.42323 -0.42139 -0.41671 -0.41181 -0.40538 -0.39433 -0.39122 -0.38563 -0.37191 -0.36559 -0.36339 -0.35848 -0.35374 -0.34853 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24.06912 24.14767 24.21785 35.37978 35.40843 49.87142 49.88017 49.95739 49.97680 49.98512 50.01874 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.100790 -0.004717 -0.027713 -0.048673 -0.044860 -0.231201 -0.130335 -0.182240 0.322954 -0.255371 -0.013330 -0.764943 1.446703 -0.187582 -0.632669 -0.281348 -0.202285 -1.011879 0.251366 -0.174955 -0.167200 -0.664514 -0.570428 0.390342 -0.112963 -0.717523 0.172230 0.156708 0.165801 0.160979 0.159540 0.153242 0.153482 0.143988 0.144307 0.160038 0.167285 0.159182 0.142266 0.142177 0.198178 0.211228 0.145155 0.140533 0.141232 0.183199 0.191193 0.162247 0.179297 0.181087 -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 O O O O O O N N C C C C C C C C C C C C C C C C C C 0.100790 -0.004717 -0.027713 -0.048673 -0.044860 -0.231201 -0.130335 -0.182240 0.495185 0.067138 0.307189 -0.458219 1.446703 0.100713 -0.146164 0.003095 -0.202285 -0.813702 0.251366 -0.174955 0.044028 -0.237594 -0.570428 0.573542 0.078230 -0.194893 0.00000 2.13989463e+00 -2.60764885e+00 2.08988602e+00 3.20271937e+02 -1.06094602e+00 4.44914632e+02 4.78255157e+01 9.98478779e+00 3.15370253e+02 -4.1409 -0.0008 0.0004 0.0006 5.1310 7.3285 12.6487 22.8076 27.7046 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 12.2273 22.7846 27.6191 34.1309 37.3107 46.6789 50.0471 61.9426 70.2203 84.7075 102.9916 113.6841 125.8267 132.2838 145.9522 148.6122 166.0372 182.2883 185.0966 200.6434 202.0917 203.3874 234.2902 249.0051 253.7328 273.5030 281.3166 311.5360 323.6355 351.9581 363.2946 394.5481 403.9149 433.7329 465.9425 480.6297 495.1290 524.2208 535.2554 566.1561 592.9243 661.0541 693.0574 715.3502 726.8285 743.8859 748.8848 758.4772 769.5631 790.3275 808.0132 819.5803 837.5815 849.3202 886.4617 900.0378 905.1267 924.7772 926.4516 945.3828 948.2076 953.6738 966.6303 987.6254 988.5564 1012.3725 1024.2813 1044.0843 1063.5984 1070.6273 1076.8098 1091.1915 1104.3899 1109.4555 1121.8527 1140.5366 1152.1560 1164.7029 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Gaussian 16 17-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C18H24N2O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 340.2023999999997 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/meptyldinocap/oc #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction meptyldinocap CONF1357 octanol 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 742 A 716 A 716 1128 742 97 97 2383.3865340043 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 -0.0526225292 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.742615 0.000000 4.021879 2.165209 0.000000 6.259358 6.897964 6.230846 0.000000 6.283225 6.043865 4.896172 2.163739 0.000000 2.267870 3.110826 3.494008 7.016282 6.680881 0.000000 2.909123 1.225337 1.224120 5.965912 4.984472 2.944222 0.000000 5.598733 5.873653 5.061302 1.227014 1.226804 6.218169 4.883518 0.000000 2.832049 5.285477 6.043730 5.084294 6.080987 4.336684 5.059937 4.995372 0.000000 3.729344 5.969203 6.966180 5.389874 6.582493 5.629552 5.896008 5.465244 1.544254 0.000000 3.519175 5.379847 6.736095 6.082384 6.928839 5.722870 5.570739 5.954756 2.583469 1.531012 0.000000 4.994170 6.599018 8.018908 6.851886 7.827051 7.228341 6.861446 6.869277 3.946781 2.553381 1.531267 0.000000 2.372153 4.240368 4.697890 4.123469 4.732047 3.731804 3.790779 3.754188 1.519454 2.518081 3.075925 4.486153 0.000000 5.478813 6.593816 8.233291 7.839448 8.516504 7.742189 7.069069 7.704268 5.141385 3.925310 2.558101 1.531424 5.461228 0.000000 4.060506 6.505867 6.933540 5.123994 6.419850 4.999906 6.108912 5.276377 1.536769 2.545571 3.929310 5.094105 2.526753 6.440238 0.000000 7.009213 8.038266 9.657186 8.833480 9.611816 9.273362 8.518429 8.814173 6.474985 5.115724 3.931334 2.562343 6.861011 1.531807 7.654786 0.000000 1.371208 2.873574 3.530012 4.922215 4.933308 2.704844 2.511289 4.228886 2.548737 3.508447 3.548559 5.010875 1.401589 5.655686 3.679739 7.146369 0.000000 3.636785 4.936419 4.913730 2.729339 3.563633 4.707395 4.232693 2.466588 2.530554 3.182418 3.862865 5.031588 1.394425 6.056764 3.031576 7.326407 2.397020 0.000000 2.431128 2.317640 2.307263 4.680695 4.096057 3.008030 1.470858 3.710634 3.836574 4.696707 4.620353 5.957797 2.432646 6.433463 4.823514 7.880390 1.405502 2.762781 0.000000 4.128886 4.614397 4.113408 2.316894 2.317215 4.863607 3.695195 1.470301 3.810712 4.448388 4.852214 5.965337 2.416732 6.776835 4.341125 8.034880 2.758674 1.389263 2.365024 0.000000 3.696632 3.461527 2.749331 3.554816 2.714768 4.157131 2.429526 2.455514 4.356776 5.110811 5.211674 6.414378 2.837403 6.984702 5.114555 8.327354 2.436576 2.430716 1.383793 1.386077 0.000000 7.783867 8.419702 10.151782 9.948281 10.490073 10.000664 9.044122 9.811411 7.695346 6.444713 5.112075 3.927972 7.949012 2.553999 8.975388 1.530297 8.020989 8.453595 8.623342 9.016565 9.130111 0.000000 1.389915 2.885263 3.970768 7.177365 7.017702 1.208533 3.093790 6.443344 3.819123 4.922777 4.818864 6.284452 3.438745 6.715751 4.746712 8.241575 2.388135 4.639267 3.070968 4.998155 4.380719 8.937639 0.000000 2.330728 3.642650 5.108116 8.502204 8.408189 2.408642 4.219548 7.809326 4.597664 5.484612 5.179168 6.508724 4.568459 6.762124 5.558152 8.234174 3.625514 5.876292 4.388597 6.346425 5.742293 8.804404 1.459225 0.000000 3.589370 4.470993 5.722173 9.597128 9.400937 2.908947 5.040290 8.868689 5.765414 6.735342 6.491583 7.798603 5.754049 8.014485 6.547645 9.457167 4.794970 7.025100 5.411256 7.429752 6.744991 9.958724 2.433635 1.340291 0.000000 4.835787 5.637336 7.053446 10.980797 10.829238 4.395720 6.362326 10.278099 6.869311 7.676580 7.314892 8.471869 7.033590 8.543463 7.654207 9.887872 6.127732 8.355154 6.793900 8.824490 8.151641 10.262163 3.839637 2.507887 1.486778 0.000000 2.325986 5.021655 6.020421 6.057444 6.847483 3.812509 4.985253 5.840123 1.091446 2.145323 2.765282 4.189565 2.122762 5.212717 2.139181 6.607310 2.595218 3.396362 3.993858 4.535241 4.807425 7.726624 3.126188 3.673802 4.809760 5.839227 0.000000 4.448459 6.866289 7.936553 6.238861 7.578406 6.256803 6.855356 6.426156 2.148213 1.096116 2.157933 2.777821 3.448218 4.208052 2.686333 5.230546 4.425994 4.134506 5.692417 5.457781 6.153179 6.621237 5.507281 5.878494 7.052048 7.856650 2.488836 0.000000 4.463710 6.450720 7.219545 4.649538 6.062561 6.282939 6.230518 4.908338 2.165799 1.097487 2.164509 2.790454 2.754469 4.219352 2.806283 5.244167 3.933389 2.903369 4.917385 4.138438 5.033519 6.633647 5.701791 6.417078 7.679619 8.690386 3.049993 1.757442 0.000000 3.170037 4.577805 5.871057 5.541332 6.122379 5.373065 4.727100 5.254525 2.829560 2.164285 1.096952 2.155045 2.733831 2.777504 4.276695 4.209228 2.977575 3.394816 3.815392 4.136932 4.356886 5.220295 4.547716 5.088439 6.428525 7.365521 3.100582 3.066186 2.519007 0.000000 3.135643 5.140396 6.722157 6.917265 7.614932 5.326299 5.514648 6.682291 2.799458 2.156772 1.097168 2.160028 3.415923 2.787426 4.181235 4.217643 3.589030 4.479118 4.760556 5.443699 5.600929 5.230559 4.287413 4.379961 5.653940 6.353851 2.533217 2.508024 3.066070 1.754615 0.000000 5.551452 7.420841 8.875218 7.538164 8.681837 7.726119 7.701795 7.656263 4.218769 2.778055 2.158942 1.097885 5.066629 2.158925 5.164255 2.788348 5.690971 5.681663 6.770701 6.751807 7.272558 4.214728 6.751432 6.843187 8.072802 8.634440 4.374144 2.550943 3.109568 3.060895 2.511069 0.000000 5.567579 7.041403 8.245729 6.291057 7.400787 7.753745 7.155927 6.440463 4.231667 2.777534 2.158175 1.097932 4.627332 2.158690 5.233107 2.789759 5.321586 4.864765 6.138430 5.743364 6.358559 4.215197 6.916104 7.314942 8.630965 9.403011 4.719828 3.095742 2.563546 2.507473 3.063964 1.756567 0.000000 5.239882 6.397429 8.220182 8.504195 9.083177 7.453474 7.023131 8.279589 5.254542 4.210302 2.782863 2.158824 5.660132 1.098151 6.599128 2.158060 5.680637 6.467795 6.533815 7.212112 7.278979 2.777005 6.344561 6.170484 7.351622 7.735575 5.094505 4.399913 4.746761 3.095059 2.561347 2.511341 3.063753 0.000000 5.260172 5.957009 7.539766 7.422585 7.869838 7.485303 6.423476 7.172166 5.266579 4.210939 2.783948 2.158823 5.272858 1.098113 6.654341 2.157911 5.313589 5.765399 5.879400 6.280366 6.368820 2.776388 6.522728 6.692963 7.963581 8.587874 5.396161 4.736978 4.408973 2.551844 3.107352 3.063889 2.509497 1.756153 0.000000 4.656980 7.265338 7.864545 6.108351 7.493463 5.627520 6.988423 6.333819 2.165227 2.797825 4.185494 5.192992 3.466472 6.574032 1.093499 7.699196 4.529151 4.076263 5.770747 5.412195 6.161756 9.054130 5.264623 5.837037 6.757644 7.707695 2.439747 2.488729 3.195808 4.768611 4.310632 5.031162 5.420506 6.657001 6.956761 0.000000 4.820518 7.057694 7.301785 4.426978 5.996937 5.791948 6.544464 4.804504 2.193675 2.796366 4.268733 5.256933 2.855430 6.677999 1.093708 7.786452 4.184157 2.845024 5.151493 4.138830 5.157352 9.167213 5.614990 6.529748 7.556801 8.702314 3.066107 2.992319 2.614350 4.547412 4.758564 5.362314 5.166206 7.003541 6.855430 1.765042 0.000000 4.052552 6.395128 6.596727 5.275851 6.364979 4.470101 5.900299 5.311013 2.185570 3.503082 4.754939 6.038884 2.751007 7.306803 1.093588 8.594080 3.669533 3.244585 4.695667 4.362406 5.002007 9.858332 4.453527 5.362957 6.206860 7.387739 2.511824 3.712444 3.794871 4.969958 4.887490 6.161016 6.217850 7.395808 7.444734 1.770473 1.771315 0.000000 7.429804 8.406845 9.848297 8.407709 9.270131 9.689848 8.759163 8.486187 6.653238 5.231564 4.215472 2.786811 6.955427 2.157436 7.748695 1.097241 7.368987 7.214377 8.019577 7.873325 8.286379 2.160032 8.733933 8.885991 10.155267 10.696961 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9.055153 10.056181 1.768249 0.000000 7.677855 7.974817 9.640307 9.657148 10.007217 9.849158 8.592681 9.435507 7.822024 6.662323 5.271158 4.249397 7.864256 2.821060 9.170784 2.179272 7.828809 8.287998 8.262239 8.689461 8.709384 1.095517 8.839672 8.796635 9.962197 10.341386 7.895315 7.006591 6.792667 5.147957 5.451660 4.774491 4.437161 3.138463 2.596115 9.374934 9.335675 10.002919 2.523958 3.078243 8.546348 9.247342 1.768219 1.767689 0.000000 2.445784 3.929992 5.679446 8.666404 8.704762 3.313333 4.653180 8.039812 4.478400 5.081011 4.568754 5.766214 4.634302 5.908607 5.590624 7.336127 3.816370 5.988839 4.718224 6.571210 6.063832 7.865104 2.177536 1.083815 2.126514 2.786889 3.522954 5.404986 6.072089 4.583101 3.648337 6.053059 6.657718 5.228239 5.920795 5.770708 6.551676 5.602860 8.056277 7.562127 6.756039 6.840972 8.917438 7.410657 7.918890 0.000000 3.964844 4.599199 5.453328 9.578101 9.261834 2.604146 4.976216 8.806468 6.122759 7.261281 7.159135 8.545683 5.964249 8.843504 6.754863 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8.063240 6.951819 9.142902 10.012506 8.458543 9.394390 7.788582 8.915571 7.504104 11.402034 10.644517 9.589785 9.482128 12.037902 10.412133 11.191766 3.554182 2.546883 1.782125 0.000000 5.495713 5.797390 7.159081 11.613343 11.279215 4.877154 6.587680 10.828203 7.758702 8.568330 8.114926 9.254951 7.776128 9.205601 8.595423 10.537874 6.744477 9.053561 7.231231 9.390927 8.587145 10.790660 4.446086 3.218609 2.126663 1.096407 6.764282 8.817920 9.556454 8.065183 7.169087 9.485755 10.179495 8.382294 9.163038 8.715508 9.621718 8.296039 11.359078 10.739355 9.907190 9.107990 11.810734 10.135585 10.795780 3.549409 2.545818 1.781519 1.753317 0.000000 C18H24N2O6 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 0 340.2023999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7093,-1.3412,.153;-1.7125,-1.2531,-2.398;-3.4299,.0643,-2.4544;-1.0156,4.89,.6612;-2.2723,4.6185,-1.0791;-2.9011,-1.8636,.4112;-2.3435,-.2785,-2.0064;-1.5678,4.1816,-.1748;.4355,.2623,2.1874;1.9322,.5697,1.9637;2.5219,-.0578,.6978;4.0139,.2388,.5226;-.4011,.8315,1.0538;4.6107,-.3856,-.742;-.0444,.7741,3.5546;6.1037,-.0938,-.9224;-.9717,.0026,.0782;-.5977,2.2074,.9412;-1.7497,.5579,-.9522;-1.3734,2.7268,-.0876;-1.9756,1.9203,-1.0405;6.6879,-.7223,-2.1894;-1.757,-2.2405,.3127;-1.2367,-3.6034,.344;-2.0634,-4.6482,.4898;-1.6378,-6.0723,.5258;.3137,-.8223,2.1765;2.4816,.205,2.8393;2.073,1.6579,1.9388;1.9789,.3047,-.1838;2.3668,-1.1435,.7278;4.562,-.1267,1.4008;4.1658,1.3259,.4961;4.4562,-1.4725,-.7168;4.0631,-.0188,-1.6203;.5059,.2662,4.3515;.1232,1.8487,3.6699;-1.1105,.578,3.6997;6.2581,.9922,-.9479;6.6513,-.4614,-.0454;-.1516,2.8803,1.6601;-2.5812,2.3311,-1.8351;7.7545,-.4994,-2.2935;6.5754,-1.812,-2.1772;6.1809,-.3477,-3.0854;-.1649,-3.7241,.2371;-3.1292,-4.4517,.5877;-.5573,-6.1879,.4213;-1.9582,-6.5358,1.4664;-2.1359,-6.6312,-.2752; 0.1590665 0.1436679 0.0979112 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= 716 RedAO= T EigKep= 1.13D-06 NBF= 716 NBsUse= 713 1.00D-06 EigRej= 7.46D-07 NBFU= 713 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= 728 725 728 728 728 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1261.45699969736 -1261.45699970 1 1.256365344980e+03 -7.709529882204e+03 2.808366114030e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245605578 LenY= 4245054272 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.01342 2.02020 2.04201 2.05665 2.06306 2.06731 2.07476 2.07705 2.08140 2.09970 2.11178 2.13860 2.14441 2.15207 2.15770 2.17483 2.18396 2.19013 2.19174 2.21003 2.21972 2.23082 2.24082 2.24606 2.26471 2.26684 2.27793 2.28909 2.29744 2.31494 2.32233 2.33046 2.34065 2.34101 2.35120 2.36319 2.37096 2.39074 2.39793 2.40489 2.40809 2.43109 2.44246 2.44508 2.45163 2.46014 2.46532 2.47070 2.49495 2.51606 2.51838 2.52791 2.52940 2.52992 2.54334 2.55082 2.55611 2.56920 2.56988 2.57378 2.57970 2.58787 2.60659 2.61410 2.62768 2.63165 2.63866 2.65017 2.66173 2.67019 2.68051 2.68361 2.68395 2.69421 2.70306 2.70778 2.71135 2.71653 2.73425 2.73810 2.74425 2.74791 2.76045 2.76436 2.76909 2.77271 2.77976 2.78704 2.79533 2.80607 2.80891 2.81372 2.82262 2.83145 2.83557 2.85490 2.85586 2.86467 2.86878 2.88518 2.89227 2.89674 2.90130 2.90921 2.91845 2.92799 2.93576 2.95610 2.96246 2.97568 2.97703 2.98701 3.00311 3.01044 3.02987 3.03663 3.04208 3.05949 3.07923 3.08706 3.10225 3.11487 3.12890 3.13845 3.15337 3.19423 3.19811 3.22572 3.23365 3.25380 3.25929 3.26430 3.28174 3.30912 3.32327 3.34739 3.35070 3.35388 3.38153 3.39478 3.40413 3.45945 3.47857 3.51109 3.54060 3.54621 3.56498 3.59246 3.62837 3.63350 3.67980 3.69122 3.72681 3.75991 3.77767 3.78159 3.78459 3.78908 3.80674 3.81048 3.81471 3.81841 3.82494 3.83977 3.84566 3.85410 3.87013 3.88155 3.89295 3.91358 3.95181 4.05137 4.08119 4.09540 4.12643 4.14249 4.19018 4.20204 4.22614 4.27725 4.35560 4.37985 4.40693 4.41058 4.50497 4.53637 4.69389 4.73626 4.83662 4.97685 4.99877 5.02112 5.07257 5.08973 5.10496 5.13281 5.14504 5.15943 5.20699 5.26102 5.43499 5.66898 5.73306 5.75366 5.94014 6.23546 6.24829 23.54093 23.74778 23.85117 23.88442 23.88808 23.89656 23.90518 23.91846 23.92880 23.93884 23.95815 23.96182 23.98081 23.99239 24.02274 24.06912 24.14767 24.21785 35.37978 35.40843 49.87142 49.88017 49.95739 49.97680 49.98512 50.01874 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.100790 -0.004717 -0.027713 -0.048672 -0.044861 -0.231202 -0.130335 -0.182240 0.322954 -0.255371 -0.013330 -0.764943 1.446703 -0.187582 -0.632669 -0.281348 -0.202285 -1.011879 0.251366 -0.174955 -0.167200 -0.664514 -0.570427 0.390342 -0.112963 -0.717523 0.172230 0.156708 0.165801 0.160979 0.159540 0.153242 0.153482 0.143988 0.144307 0.160038 0.167285 0.159182 0.142266 0.142177 0.198178 0.211228 0.145155 0.140533 0.141232 0.183199 0.191193 0.162247 0.179297 0.181087 -0.00000 5.4391 -6.6280 5.3120 10.0862 -175.1184 -156.8566 -160.9268 11.8846 -7.6557 -5.8657 -10.8178 7.4440 3.3738 11.8846 -7.6557 -5.8657 26.5096 -368.6352 25.1018 -9.5815 -16.5613 35.2633 13.1731 16.8368 25.9785 1.1655 -8110.5721 -6260.5995 -2266.4140 24.2610 -19.5393 680.1552 -74.6700 7.5118 -45.5810 -2314.7786 -1789.6407 -1443.3178 -22.6191 -63.4579 -7.3215 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 APULGAR 2022-06-17T00:00:00.000 0 Wavefunction meptyldinocapCONF1357 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.4569997 RMSD=6.930e-09 Dipole=-3.2715259,-1.5489024,1.626239 Quadrupole=-6.0719824,-3.4078674,9.4798498,-8.1180914,-5.5614702,3.7794881 PG=C01 [X(C18H24N2O6)] 0 -0.8465988653 0.9329591792 0.8509045823 0 -0.3310333769 2.9711476645 -0.9103207018 0 1.6861526473 3.6967074692 -0.6059329963 0 4.6419038375 -1.7859093078 -0.4389249911 0 5.0094912578 0.1675553674 -1.2936889618 0 -0.1401945088 2.6323868262 2.1761111359 0 0.8417698984 2.810513526 -0.59380957 0 4.2989082657 -0.6370529767 -0.6997818779 0 -0.0107034616 -1.664934155 1.6076951687 0 -0.5367145133 -2.7794234254 0.677132512 0 -1.4204136779 -2.2786853441 -0.4684399584 0 -1.9516077048 -3.4104829626 -1.3525464441 0 0.8741391071 -0.6998208139 0.8367542109 0 -2.8364168567 -2.9170806218 -2.5009919514 0 0.7204006146 -2.2497893183 2.826337513 0 -3.3723613751 -4.0447718718 -3.3884095664 0 0.4334439324 0.5876181625 0.5009869558 0 2.1460044438 -1.0874086484 0.4165708475 0 1.2792400731 1.4615476175 -0.2035080818 0 2.9600893086 -0.2005902125 -0.2768769773 0 2.5556701361 1.0885716182 -0.5862581289 0 -4.2541159906 -3.538998063 -4.5323112195 0 -1.0615097058 2.0053972876 1.708548333 0 -2.4938756164 2.1922320434 1.9153306418 0 -2.9485728528 3.1720616022 2.7087809085 0 -4.3835145016 3.4522871386 2.9788255077 0 -0.872158474 -1.1037366265 1.9740376751 0 -1.1058004296 -3.4859517828 1.2922986112 0 0.3167082793 -3.3373077194 0.2710372723 0 -0.8568199916 -1.5727781246 -1.0908235064 0 -2.2641874211 -1.7140193335 -0.052535711 0 -2.5206467945 -4.1171169452 -0.7343121556 0 -1.1049990224 -3.975266053 -1.7645285347 0 -3.6815909375 -2.3497050355 -2.0890442634 0 -2.2665338142 -2.2113068537 -3.1198369741 0 0.0261964305 -2.8541578133 3.4167259582 0 1.5528547543 -2.8951526703 2.5318481088 0 1.1140321272 -1.4583336762 3.4702211962 0 -2.5279270088 -4.611492275 -3.8003508133 0 -3.9429221064 -4.7494645867 -2.77048378 0 2.5103176496 -2.081639216 0.6343672604 0 3.1960717346 1.7740706078 -1.1219292101 0 -4.6239228008 -4.3639693126 -5.1495362194 0 -5.1240475382 -2.9946204401 -4.1488047792 0 -3.6993608406 -2.8571701494 -5.1861577337 0 -3.1593743275 1.5126476794 1.395781114 0 -2.2218937788 3.8193779988 3.1955022181 0 -5.0491288542 2.7628135872 2.4559010242 0 -4.5809003267 3.393109443 4.0557313676 0 -4.62612318 4.4788431697 2.6797747339 Gaussian 16 17-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C18H24N2O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 340.2023999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8466,.933,.8509;-.331,2.9711,-.9103;1.6862,3.6967,-.6059;4.6419,-1.7859,-.4389;5.0095,.1676,-1.2937;-.1402,2.6324,2.1761;.8418,2.8105,-.5938;4.2989,-.6371,-.6998;-.0107,-1.6649,1.6077;-.5367,-2.7794,.6771;-1.4204,-2.2787,-.4684;-1.9516,-3.4105,-1.3525;.8741,-.6998,.8368;-2.8364,-2.9171,-2.501;.7204,-2.2498,2.8263;-3.3724,-4.0448,-3.3884;.4334,.5876,.501;2.146,-1.0874,.4166;1.2792,1.4615,-.2035;2.9601,-.2006,-.2769;2.5557,1.0886,-.5863;-4.2541,-3.539,-4.5323;-1.0615,2.0054,1.7085;-2.4939,2.1922,1.9153;-2.9486,3.1721,2.7088;-4.3835,3.4523,2.9788;-.8722,-1.1037,1.974;-1.1058,-3.486,1.2923;.3167,-3.3373,.271;-.8568,-1.5728,-1.0908;-2.2642,-1.714,-.0525;-2.5206,-4.1171,-.7343;-1.105,-3.9753,-1.7645;-3.6816,-2.3497,-2.089;-2.2665,-2.2113,-3.1198;.0262,-2.8542,3.4167;1.5529,-2.8952,2.5318;1.114,-1.4583,3.4702;-2.5279,-4.6115,-3.8004;-3.9429,-4.7495,-2.7705;2.5103,-2.0816,.6344;3.1961,1.7741,-1.1219;-4.6239,-4.364,-5.1495;-5.124,-2.9946,-4.1488;-3.6994,-2.8572,-5.1862;-3.1594,1.5126,1.3958;-2.2219,3.8194,3.1955;-5.0491,2.7628,2.4559;-4.5809,3.3931,4.0557;-4.6261,4.4788,2.6798; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/meptyldinocap/oc #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 meptyldinocap CONF1357 octanol 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 742 A 716 A 716 1128 742 97 97 2383.3865340043 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 -0.0526225292 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.742615 0.000000 4.021879 2.165209 0.000000 6.259358 6.897964 6.230846 0.000000 6.283225 6.043865 4.896172 2.163739 0.000000 2.267870 3.110826 3.494008 7.016282 6.680881 0.000000 2.909123 1.225337 1.224120 5.965912 4.984472 2.944222 0.000000 5.598733 5.873653 5.061302 1.227014 1.226804 6.218169 4.883518 0.000000 2.832049 5.285477 6.043730 5.084294 6.080987 4.336684 5.059937 4.995372 0.000000 3.729344 5.969203 6.966180 5.389874 6.582493 5.629552 5.896008 5.465244 1.544254 0.000000 3.519175 5.379847 6.736095 6.082384 6.928839 5.722870 5.570739 5.954756 2.583469 1.531012 0.000000 4.994170 6.599018 8.018908 6.851886 7.827051 7.228341 6.861446 6.869277 3.946781 2.553381 1.531267 0.000000 2.372153 4.240368 4.697890 4.123469 4.732047 3.731804 3.790779 3.754188 1.519454 2.518081 3.075925 4.486153 0.000000 5.478813 6.593816 8.233291 7.839448 8.516504 7.742189 7.069069 7.704268 5.141385 3.925310 2.558101 1.531424 5.461228 0.000000 4.060506 6.505867 6.933540 5.123994 6.419850 4.999906 6.108912 5.276377 1.536769 2.545571 3.929310 5.094105 2.526753 6.440238 0.000000 7.009213 8.038266 9.657186 8.833480 9.611816 9.273362 8.518429 8.814173 6.474985 5.115724 3.931334 2.562343 6.861011 1.531807 7.654786 0.000000 1.371208 2.873574 3.530012 4.922215 4.933308 2.704844 2.511289 4.228886 2.548737 3.508447 3.548559 5.010875 1.401589 5.655686 3.679739 7.146369 0.000000 3.636785 4.936419 4.913730 2.729339 3.563633 4.707395 4.232693 2.466588 2.530554 3.182418 3.862865 5.031588 1.394425 6.056764 3.031576 7.326407 2.397020 0.000000 2.431128 2.317640 2.307263 4.680695 4.096057 3.008030 1.470858 3.710634 3.836574 4.696707 4.620353 5.957797 2.432646 6.433463 4.823514 7.880390 1.405502 2.762781 0.000000 4.128886 4.614397 4.113408 2.316894 2.317215 4.863607 3.695195 1.470301 3.810712 4.448388 4.852214 5.965337 2.416732 6.776835 4.341125 8.034880 2.758674 1.389263 2.365024 0.000000 3.696632 3.461527 2.749331 3.554816 2.714768 4.157131 2.429526 2.455514 4.356776 5.110811 5.211674 6.414378 2.837403 6.984702 5.114555 8.327354 2.436576 2.430716 1.383793 1.386077 0.000000 7.783867 8.419702 10.151782 9.948281 10.490073 10.000664 9.044122 9.811411 7.695346 6.444713 5.112075 3.927972 7.949012 2.553999 8.975388 1.530297 8.020989 8.453595 8.623342 9.016565 9.130111 0.000000 1.389915 2.885263 3.970768 7.177365 7.017702 1.208533 3.093790 6.443344 3.819123 4.922777 4.818864 6.284452 3.438745 6.715751 4.746712 8.241575 2.388135 4.639267 3.070968 4.998155 4.380719 8.937639 0.000000 2.330728 3.642650 5.108116 8.502204 8.408189 2.408642 4.219548 7.809326 4.597664 5.484612 5.179168 6.508724 4.568459 6.762124 5.558152 8.234174 3.625514 5.876292 4.388597 6.346425 5.742293 8.804404 1.459225 0.000000 3.589370 4.470993 5.722173 9.597128 9.400937 2.908947 5.040290 8.868689 5.765414 6.735342 6.491583 7.798603 5.754049 8.014485 6.547645 9.457167 4.794970 7.025100 5.411256 7.429752 6.744991 9.958724 2.433635 1.340291 0.000000 4.835787 5.637336 7.053446 10.980797 10.829238 4.395720 6.362326 10.278099 6.869311 7.676580 7.314892 8.471869 7.033590 8.543463 7.654207 9.887872 6.127732 8.355154 6.793900 8.824490 8.151641 10.262163 3.839637 2.507887 1.486778 0.000000 2.325986 5.021655 6.020421 6.057444 6.847483 3.812509 4.985253 5.840123 1.091446 2.145323 2.765282 4.189565 2.122762 5.212717 2.139181 6.607310 2.595218 3.396362 3.993858 4.535241 4.807425 7.726624 3.126188 3.673802 4.809760 5.839227 0.000000 4.448459 6.866289 7.936553 6.238861 7.578406 6.256803 6.855356 6.426156 2.148213 1.096116 2.157933 2.777821 3.448218 4.208052 2.686333 5.230546 4.425994 4.134506 5.692417 5.457781 6.153179 6.621237 5.507281 5.878494 7.052048 7.856650 2.488836 0.000000 4.463710 6.450720 7.219545 4.649538 6.062561 6.282939 6.230518 4.908338 2.165799 1.097487 2.164509 2.790454 2.754469 4.219352 2.806283 5.244167 3.933389 2.903369 4.917385 4.138438 5.033519 6.633647 5.701791 6.417078 7.679619 8.690386 3.049993 1.757442 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4.864765 6.138430 5.743364 6.358559 4.215197 6.916104 7.314942 8.630965 9.403011 4.719828 3.095742 2.563546 2.507473 3.063964 1.756567 0.000000 5.239882 6.397429 8.220182 8.504195 9.083177 7.453474 7.023131 8.279589 5.254542 4.210302 2.782863 2.158824 5.660132 1.098151 6.599128 2.158060 5.680637 6.467795 6.533815 7.212112 7.278979 2.777005 6.344561 6.170484 7.351622 7.735575 5.094505 4.399913 4.746761 3.095059 2.561347 2.511341 3.063753 0.000000 5.260172 5.957009 7.539766 7.422585 7.869838 7.485303 6.423476 7.172166 5.266579 4.210939 2.783948 2.158823 5.272858 1.098113 6.654341 2.157911 5.313589 5.765399 5.879400 6.280366 6.368820 2.776388 6.522728 6.692963 7.963581 8.587874 5.396161 4.736978 4.408973 2.551844 3.107352 3.063889 2.509497 1.756153 0.000000 4.656980 7.265338 7.864545 6.108351 7.493463 5.627520 6.988423 6.333819 2.165227 2.797825 4.185494 5.192992 3.466472 6.574032 1.093499 7.699196 4.529151 4.076263 5.770747 5.412195 6.161756 9.054130 5.264623 5.837037 6.757644 7.707695 2.439747 2.488729 3.195808 4.768611 4.310632 5.031162 5.420506 6.657001 6.956761 0.000000 4.820518 7.057694 7.301785 4.426978 5.996937 5.791948 6.544464 4.804504 2.193675 2.796366 4.268733 5.256933 2.855430 6.677999 1.093708 7.786452 4.184157 2.845024 5.151493 4.138830 5.157352 9.167213 5.614990 6.529748 7.556801 8.702314 3.066107 2.992319 2.614350 4.547412 4.758564 5.362314 5.166206 7.003541 6.855430 1.765042 0.000000 4.052552 6.395128 6.596727 5.275851 6.364979 4.470101 5.900299 5.311013 2.185570 3.503082 4.754939 6.038884 2.751007 7.306803 1.093588 8.594080 3.669533 3.244585 4.695667 4.362406 5.002007 9.858332 4.453527 5.362957 6.206860 7.387739 2.511824 3.712444 3.794871 4.969958 4.887490 6.161016 6.217850 7.395808 7.444734 1.770473 1.771315 0.000000 7.429804 8.406845 9.848297 8.407709 9.270131 9.689848 8.759163 8.486187 6.653238 5.231564 4.215472 2.786811 6.955427 2.157436 7.748695 1.097241 7.368987 7.214377 8.019577 7.873325 8.286379 2.160032 8.733933 8.885991 10.155267 10.696961 6.956255 5.405956 5.127543 4.400900 4.744579 3.105649 2.563997 3.061894 2.508449 7.854805 7.726276 8.721668 0.000000 7.415633 8.724322 10.378323 9.376463 10.320064 9.665468 9.207848 9.440736 6.644180 5.231574 4.215116 2.787248 7.253679 2.157455 7.701907 1.097253 7.638033 7.787361 8.510994 8.634923 9.004733 2.160117 8.601885 8.499632 9.683060 10.025837 6.725430 5.113895 5.421207 4.736731 4.406736 2.562952 3.108880 2.508286 3.061792 7.591288 7.858547 8.680480 1.755527 0.000000 4.517032 5.999166 5.967150 2.404802 3.875841 5.623543 5.312780 2.658165 2.734329 3.126202 4.087256 5.061860 2.151154 6.254279 2.834927 7.392059 3.384690 1.081043 3.843405 2.137991 3.397384 8.635741 5.533144 6.704386 7.855193 9.145805 3.767248 3.934625 2.553553 3.817439 4.837652 5.597058 4.734030 6.769680 6.076938 3.809090 2.275736 3.221830 7.172921 7.768823 0.000000 4.576322 3.730716 2.498528 3.902612 2.428762 4.769114 2.625997 2.684767 5.437004 6.156673 6.177687 7.309677 3.917646 7.765284 6.157045 9.063122 3.416671 3.414336 2.148351 2.160807 1.080262 9.765485 5.117823 6.463382 7.374644 8.779677 5.866624 7.211271 6.029700 5.256262 6.566948 8.218102 7.208815 8.077319 7.050881 7.215816 6.152390 5.989255 8.984070 9.810172 4.292008 0.000000 8.850476 9.497568 11.199817 10.709426 11.322762 11.077812 10.104536 10.644582 8.615495 7.291511 6.043471 4.739993 8.915736 3.507628 9.830875 2.184001 9.056688 9.356779 9.656458 9.929440 10.104468 1.094670 10.014636 9.870827 11.015975 11.279270 8.686205 7.392248 7.405841 6.201206 6.210475 4.896826 4.898183 3.783102 3.782977 9.863265 9.965624 10.754862 2.504949 2.504448 9.463612 10.726111 0.000000 7.662868 8.309702 10.183547 10.516558 10.992709 9.823775 9.051439 10.307569 7.813555 6.661802 5.270157 4.249280 8.130200 2.820382 9.130441 2.179317 8.083236 8.793962 8.742133 9.388914 9.399056 1.095539 8.707065 8.402082 9.475608 9.639197 7.690462 6.781838 7.018138 5.438944 5.157340 4.438069 4.774850 2.595999 3.136517 9.153251 9.445742 9.966111 3.078236 2.524738 9.055153 10.056181 1.768249 0.000000 7.677855 7.974817 9.640307 9.657148 10.007217 9.849158 8.592681 9.435507 7.822024 6.662323 5.271158 4.249397 7.864256 2.821060 9.170784 2.179272 7.828809 8.287998 8.262239 8.689461 8.709384 1.095517 8.839672 8.796635 9.962197 10.341386 7.895315 7.006591 6.792667 5.147957 5.451660 4.774491 4.437161 3.138463 2.596115 9.374934 9.335675 10.002919 2.523958 3.078243 8.546348 9.247342 1.768219 1.767689 0.000000 2.445784 3.929992 5.679446 8.666404 8.704762 3.313333 4.653180 8.039812 4.478400 5.081011 4.568754 5.766214 4.634302 5.908607 5.590624 7.336127 3.816370 5.988839 4.718224 6.571210 6.063832 7.865104 2.177536 1.083815 2.126514 2.786889 3.522954 5.404986 6.072089 4.583101 3.648337 6.053059 6.657718 5.228239 5.920795 5.770708 6.551676 5.602860 8.056277 7.562127 6.756039 6.840972 8.917438 7.410657 7.918890 0.000000 3.964844 4.599199 5.453328 9.578101 9.261834 2.604146 4.976216 8.806468 6.122759 7.261281 7.159135 8.545683 5.964249 8.843504 6.754863 10.320675 4.975490 7.132850 5.419462 7.420951 6.677135 10.862538 2.616878 2.088161 1.088108 2.203250 5.248887 7.631231 8.137269 7.022205 6.416387 8.861188 9.306226 8.253165 8.732392 7.045490 7.731370 6.249649 10.959708 10.582060 7.985940 7.223423 11.932166 10.430336 10.817182 3.072274 0.000000 4.856505 5.799593 7.457278 11.089951 11.044031 4.918631 6.633679 10.435671 6.760927 7.364937 6.865570 7.887237 7.049580 7.856722 7.651855 9.127471 6.213837 8.411482 6.986702 8.966460 8.360071 9.443516 4.127145 2.673406 2.154940 1.091726 5.712222 7.480032 8.412926 6.996575 5.838680 7.994006 8.875241 6.975997 7.973303 7.631021 8.695087 7.538666 9.993875 9.218086 9.161438 9.042224 10.431419 8.762180 9.581605 2.501588 3.107506 0.000000 5.501660 6.549893 7.816600 11.492793 11.445353 4.881756 7.166799 10.849337 7.243161 8.116066 7.913663 9.080282 7.541309 9.265654 7.839484 10.592350 6.756526 8.863960 7.497553 9.410244 8.819841 11.041530 4.452092 3.221660 2.127823 1.096444 6.189494 8.187452 9.143795 8.063240 6.951819 9.142902 10.012506 8.458543 9.394390 7.788582 8.915571 7.504104 11.402034 10.644517 9.589785 9.482128 12.037902 10.412133 11.191766 3.554182 2.546883 1.782125 0.000000 5.495713 5.797390 7.159081 11.613343 11.279215 4.877154 6.587680 10.828203 7.758702 8.568330 8.114926 9.254951 7.776128 9.205601 8.595423 10.537874 6.744477 9.053561 7.231231 9.390927 8.587145 10.790660 4.446086 3.218609 2.126663 1.096407 6.764282 8.817920 9.556454 8.065183 7.169087 9.485755 10.179495 8.382294 9.163038 8.715508 9.621718 8.296039 11.359078 10.739355 9.907190 9.107990 11.810734 10.135585 10.795780 3.549409 2.545818 1.781519 1.753317 0.000000 C18H24N2O6 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 0 340.2023999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7093,-1.3412,.153;-1.7125,-1.2531,-2.398;-3.4299,.0643,-2.4544;-1.0156,4.89,.6612;-2.2723,4.6185,-1.0791;-2.9011,-1.8636,.4112;-2.3435,-.2785,-2.0064;-1.5678,4.1816,-.1748;.4355,.2623,2.1874;1.9322,.5697,1.9637;2.5219,-.0578,.6978;4.0139,.2388,.5226;-.4011,.8315,1.0538;4.6107,-.3856,-.742;-.0444,.7741,3.5546;6.1037,-.0938,-.9224;-.9717,.0026,.0782;-.5977,2.2074,.9412;-1.7497,.5579,-.9522;-1.3734,2.7268,-.0876;-1.9756,1.9203,-1.0405;6.6879,-.7223,-2.1894;-1.757,-2.2405,.3127;-1.2367,-3.6034,.344;-2.0634,-4.6482,.4898;-1.6378,-6.0723,.5258;.3137,-.8223,2.1765;2.4816,.205,2.8393;2.073,1.6579,1.9388;1.9789,.3047,-.1838;2.3668,-1.1435,.7278;4.562,-.1267,1.4008;4.1658,1.3259,.4961;4.4562,-1.4725,-.7168;4.0631,-.0188,-1.6203;.5059,.2662,4.3515;.1232,1.8487,3.6699;-1.1105,.578,3.6997;6.2581,.9922,-.9479;6.6513,-.4614,-.0454;-.1516,2.8803,1.6601;-2.5812,2.3311,-1.8351;7.7545,-.4994,-2.2935;6.5754,-1.812,-2.1772;6.1809,-.3477,-3.0854;-.1649,-3.7241,.2371;-3.1292,-4.4517,.5877;-.5573,-6.1879,.4213;-1.9582,-6.5358,1.4664;-2.1359,-6.6312,-.2752; 0.1590665 0.1436679 0.0979112 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= 716 RedAO= T EigKep= 1.13D-06 NBF= 716 NBsUse= 713 1.00D-06 EigRej= 7.46D-07 NBFU= 713 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= 728 725 728 728 728 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1261.45699969736 -1261.45699970 1 1.256365344980e+03 -7.709529882204e+03 2.808366114030e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245605578 LenY= 4245054272 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 3.6286 341.69 0.0973 0.000 95 98 -0.10027 96 98 -0.13047 97 98 0.60524 97 99 0.25594 -1261.32365081 2 Singlet-A 3.7576 329.96 0.0190 0.000 86 99 -0.10981 88 98 -0.16395 88 99 -0.22382 94 99 -0.11785 95 98 0.20970 95 99 0.34311 96 99 0.18067 97 98 0.24289 97 99 -0.27957 3 Singlet-A 3.8222 324.38 0.0017 0.000 89 98 0.48491 89 99 -0.32858 90 98 -0.20498 90 99 0.14883 91 98 -0.19519 91 99 0.13311 4 Singlet-A 3.8801 319.53 0.0375 0.000 88 99 -0.11249 95 98 0.15516 95 99 0.13120 96 98 0.29992 97 98 -0.10294 97 99 0.55784 5 Singlet-A 3.9296 315.51 0.0448 0.000 95 99 -0.23080 96 98 0.53220 96 99 0.27858 97 98 0.16024 97 99 -0.14622 6 Singlet-A 4.1514 298.65 0.0479 0.000 95 98 -0.24948 96 98 -0.25214 96 99 0.57912 97 98 -0.12332 97 99 0.11162 7 Singlet-A 4.2256 293.41 0.0796 0.000 87 98 -0.15535 87 99 -0.18447 88 98 0.14788 88 99 0.16489 90 98 -0.11002 90 99 -0.10001 93 98 -0.14201 93 99 -0.14652 95 98 0.47301 96 98 -0.13754 96 99 0.18625 8 Singlet-A 4.2849 289.35 0.1954 0.000 87 98 -0.12803 87 99 -0.15434 88 98 0.10065 88 99 0.12070 90 99 -0.10382 93 98 -0.23558 93 99 -0.16669 95 98 -0.26524 95 99 0.41830 96 98 0.12003 9 Singlet-A 4.4194 280.54 0.0042 0.000 82 98 -0.28397 82 99 0.18768 85 98 0.35606 85 99 -0.26328 86 98 0.23568 86 99 -0.12404 87 98 -0.11853 88 98 0.10064 94 98 0.15484 10 Singlet-A 4.4506 278.58 0.0165 0.000 85 98 -0.13740 88 98 0.11118 88 99 0.15384 93 98 0.26354 93 99 0.12956 94 98 0.48655 94 99 0.11936 95 98 0.11182 95 99 0.20814 PT51202.300S 2022-06-17T21:57:00.000 -19.20063 -19.18562 -19.18481 -19.18135 -19.18123 -19.13649 -14.58036 -14.57638 -10.32985 -10.28862 -10.26635 -10.25901 -10.22838 -10.21967 -10.21898 -10.20765 -10.18864 -10.18699 -10.17189 -10.16462 -10.15957 -10.15728 -10.15616 -10.15539 -10.15402 -10.14968 -1.26357 -1.25859 -1.14217 -1.08836 -1.08352 -1.05657 -0.92552 -0.85456 -0.84620 -0.82319 -0.80300 -0.78270 -0.75646 -0.75034 -0.73680 -0.71366 -0.69962 -0.66215 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0.18778 0.19021 0.19284 0.19485 0.19495 0.20022 0.20184 0.20456 0.20620 0.20667 0.20891 0.21229 0.21625 0.21793 0.21878 0.22041 0.22123 0.22449 0.22708 0.23025 0.23368 0.23466 0.23757 0.23802 0.24360 0.24637 0.24836 0.24894 0.24955 0.25220 0.25792 0.26047 0.26327 0.26388 0.26711 0.27089 0.27337 0.27677 0.27936 0.28085 0.28383 0.28459 0.29003 0.29229 0.29324 0.29869 0.30116 0.30575 0.30695 0.30854 0.31390 0.31676 0.31884 0.32280 0.32479 0.32582 0.32925 0.33085 0.33406 0.33971 0.34461 0.34574 0.34965 0.35605 0.35861 0.36372 0.36554 0.37143 0.37516 0.37843 0.38189 0.38515 0.39293 0.39792 0.40033 0.40367 0.40945 0.41413 0.41477 0.41693 0.42193 0.42657 0.43023 0.43531 0.44115 0.44539 0.45045 0.45297 0.45448 0.45800 0.46896 0.47155 0.47566 0.48140 0.48863 0.49675 0.50314 0.50845 0.51561 0.52370 0.52907 0.53109 0.53756 0.54353 0.54499 0.55209 0.55667 0.57036 0.57519 0.58103 0.58593 0.58767 0.59512 0.59795 0.60257 0.61172 0.62082 0.62419 0.62738 0.63087 0.63853 0.64113 0.64556 0.64665 0.65126 0.65478 0.66039 0.66260 0.66709 0.67062 0.67193 0.67817 0.68158 0.68600 0.68672 0.69149 0.69669 0.70257 0.70422 0.71011 0.71327 0.72071 0.72442 0.72939 0.72958 0.73361 0.73724 0.73990 0.74809 0.74950 0.75491 0.76637 0.77262 0.77563 0.78653 0.79015 0.79814 0.80205 0.80558 0.81712 0.82017 0.82301 0.83224 0.83544 0.84119 0.85540 0.86012 0.86438 0.87509 0.88570 0.89494 0.89683 0.90572 0.91074 0.92031 0.93047 0.93772 0.94467 0.95196 0.95754 0.96575 0.97613 0.97769 0.98203 0.99178 0.99489 1.00364 1.01290 1.02568 1.02704 1.03579 1.04599 1.05242 1.05525 1.06663 1.07279 1.08165 1.08604 1.09872 1.10875 1.12209 1.12358 1.12929 1.13862 1.14697 1.15987 1.16502 1.16748 1.17508 1.17955 1.19402 1.20985 1.21490 1.22361 1.23004 1.23152 1.23368 1.24790 1.25327 1.25767 1.26396 1.27221 1.27352 1.27814 1.28345 1.29214 1.29441 1.30664 1.31625 1.33440 1.34647 1.36536 1.37586 1.39045 1.39276 1.39457 1.41904 1.42868 1.45301 1.45695 1.46727 1.47008 1.47071 1.47792 1.48296 1.50143 1.50733 1.51919 1.52212 1.53200 1.53804 1.54621 1.55298 1.55645 1.56210 1.56645 1.56970 1.57486 1.57833 1.58186 1.58762 1.59447 1.60183 1.60447 1.60910 1.61591 1.62230 1.62800 1.63226 1.64515 1.64981 1.65249 1.66179 1.66372 1.67706 1.67996 1.68495 1.69149 1.69790 1.70455 1.70875 1.71880 1.72657 1.72977 1.73461 1.74077 1.74310 1.74875 1.75299 1.75627 1.76335 1.76862 1.77431 1.78634 1.79163 1.80824 1.81690 1.82108 1.83006 1.84467 1.84697 1.85428 1.86501 1.87087 1.87630 1.88085 1.88622 1.89367 1.90411 1.91716 1.92239 1.92540 1.94309 1.95577 1.96326 1.96395 1.98804 1.99234 2.00471 2.01342 2.02020 2.04201 2.05665 2.06306 2.06731 2.07476 2.07705 2.08140 2.09970 2.11178 2.13860 2.14441 2.15207 2.15770 2.17483 2.18396 2.19013 2.19174 2.21003 2.21972 2.23082 2.24082 2.24606 2.26471 2.26684 2.27793 2.28909 2.29744 2.31494 2.32233 2.33046 2.34065 2.34101 2.35120 2.36319 2.37096 2.39074 2.39793 2.40489 2.40809 2.43109 2.44246 2.44508 2.45163 2.46014 2.46532 2.47070 2.49495 2.51606 2.51838 2.52791 2.52940 2.52992 2.54334 2.55082 2.55611 2.56920 2.56988 2.57378 2.57970 2.58787 2.60659 2.61410 2.62768 2.63165 2.63866 2.65017 2.66173 2.67019 2.68051 2.68361 2.68395 2.69421 2.70306 2.70778 2.71135 2.71653 2.73425 2.73810 2.74425 2.74791 2.76045 2.76436 2.76909 2.77271 2.77976 2.78704 2.79533 2.80607 2.80891 2.81372 2.82262 2.83145 2.83557 2.85490 2.85586 2.86467 2.86878 2.88518 2.89227 2.89674 2.90130 2.90921 2.91845 2.92799 2.93576 2.95610 2.96246 2.97568 2.97703 2.98701 3.00311 3.01044 3.02987 3.03663 3.04208 3.05949 3.07923 3.08706 3.10225 3.11487 3.12890 3.13845 3.15337 3.19423 3.19811 3.22572 3.23365 3.25380 3.25929 3.26430 3.28174 3.30912 3.32327 3.34739 3.35070 3.35388 3.38153 3.39478 3.40413 3.45945 3.47857 3.51109 3.54060 3.54621 3.56498 3.59246 3.62837 3.63350 3.67980 3.69122 3.72681 3.75991 3.77767 3.78159 3.78459 3.78908 3.80674 3.81048 3.81471 3.81841 3.82494 3.83977 3.84566 3.85410 3.87013 3.88155 3.89295 3.91358 3.95181 4.05137 4.08119 4.09540 4.12643 4.14249 4.19018 4.20204 4.22614 4.27725 4.35560 4.37985 4.40693 4.41058 4.50497 4.53637 4.69389 4.73626 4.83662 4.97685 4.99877 5.02112 5.07257 5.08973 5.10496 5.13281 5.14504 5.15943 5.20699 5.26102 5.43499 5.66898 5.73306 5.75366 5.94014 6.23546 6.24829 23.54093 23.74778 23.85117 23.88442 23.88808 23.89656 23.90518 23.91846 23.92880 23.93884 23.95815 23.96182 23.98081 23.99239 24.02274 24.06912 24.14767 24.21785 35.37978 35.40843 49.87142 49.88017 49.95739 49.97680 49.98512 50.01874 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H 0.100790 -0.004717 -0.027713 -0.048672 -0.044861 -0.231202 -0.130335 -0.182240 0.322954 -0.255371 -0.013330 -0.764943 1.446703 -0.187582 -0.632669 -0.281348 -0.202285 -1.011879 0.251366 -0.174955 -0.167200 -0.664514 -0.570427 0.390342 -0.112963 -0.717523 0.172230 0.156708 0.165801 0.160979 0.159540 0.153242 0.153482 0.143988 0.144307 0.160038 0.167285 0.159182 0.142266 0.142177 0.198178 0.211228 0.145155 0.140533 0.141232 0.183199 0.191193 0.162247 0.179297 0.181087 -0.00000 5.4391 -6.6280 5.3120 10.0862 -175.1184 -156.8566 -160.9268 11.8846 -7.6557 -5.8657 -10.8178 7.4440 3.3738 11.8846 -7.6557 -5.8657 26.5096 -368.6352 25.1018 -9.5815 -16.5613 35.2633 13.1731 16.8368 25.9785 1.1655 -8110.5721 -6260.5995 -2266.4140 24.2610 -19.5393 680.1552 -74.6700 7.5118 -45.5810 -2314.7786 -1789.6407 -1443.3178 -22.6191 -63.4579 -7.3215 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ12 APULGAR 2022-06-17T00:00:00.000 0 Electronic spectrum meptyldinocap CONF1357 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.4569997 RMSD=7.849e-09 PG=C01 [X(C18H24N2O6)] 0 -0.8465988653 0.9329591792 0.8509045823 0 -0.3310333769 2.9711476645 -0.9103207018 0 1.6861526473 3.6967074692 -0.6059329963 0 4.6419038375 -1.7859093078 -0.4389249911 0 5.0094912578 0.1675553674 -1.2936889618 0 -0.1401945088 2.6323868262 2.1761111359 0 0.8417698984 2.810513526 -0.59380957 0 4.2989082657 -0.6370529767 -0.6997818779 0 -0.0107034616 -1.664934155 1.6076951687 0 -0.5367145133 -2.7794234254 0.677132512 0 -1.4204136779 -2.2786853441 -0.4684399584 0 -1.9516077048 -3.4104829626 -1.3525464441 0 0.8741391071 -0.6998208139 0.8367542109 0 -2.8364168567 -2.9170806218 -2.5009919514 0 0.7204006146 -2.2497893183 2.826337513 0 -3.3723613751 -4.0447718718 -3.3884095664 0 0.4334439324 0.5876181625 0.5009869558 0 2.1460044438 -1.0874086484 0.4165708475 0 1.2792400731 1.4615476175 -0.2035080818 0 2.9600893086 -0.2005902125 -0.2768769773 0 2.5556701361 1.0885716182 -0.5862581289 0 -4.2541159906 -3.538998063 -4.5323112195 0 -1.0615097058 2.0053972876 1.708548333 0 -2.4938756164 2.1922320434 1.9153306418 0 -2.9485728528 3.1720616022 2.7087809085 0 -4.3835145016 3.4522871386 2.9788255077 0 -0.872158474 -1.1037366265 1.9740376751 0 -1.1058004296 -3.4859517828 1.2922986112 0 0.3167082793 -3.3373077194 0.2710372723 0 -0.8568199916 -1.5727781246 -1.0908235064 0 -2.2641874211 -1.7140193335 -0.052535711 0 -2.5206467945 -4.1171169452 -0.7343121556 0 -1.1049990224 -3.975266053 -1.7645285347 0 -3.6815909375 -2.3497050355 -2.0890442634 0 -2.2665338142 -2.2113068537 -3.1198369741 0 0.0261964305 -2.8541578133 3.4167259582 0 1.5528547543 -2.8951526703 2.5318481088 0 1.1140321272 -1.4583336762 3.4702211962 0 -2.5279270088 -4.611492275 -3.8003508133 0 -3.9429221064 -4.7494645867 -2.77048378 0 2.5103176496 -2.081639216 0.6343672604 0 3.1960717346 1.7740706078 -1.1219292101 0 -4.6239228008 -4.3639693126 -5.1495362194 0 -5.1240475382 -2.9946204401 -4.1488047792 0 -3.6993608406 -2.8571701494 -5.1861577337 0 -3.1593743275 1.5126476794 1.395781114 0 -2.2218937788 3.8193779988 3.1955022181 0 -5.0491288542 2.7628135872 2.4559010242 0 -4.5809003267 3.393109443 4.0557313676 0 -4.62612318 4.4788431697 2.6797747339 Gaussian 16 17-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 144 C1[X(C18H24N2O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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 0 340.2023999999997 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.8466,.933,.8509;-.331,2.9711,-.9103;1.6862,3.6967,-.6059;4.6419,-1.7859,-.4389;5.0095,.1676,-1.2937;-.1402,2.6324,2.1761;.8418,2.8105,-.5938;4.2989,-.6371,-.6998;-.0107,-1.6649,1.6077;-.5367,-2.7794,.6771;-1.4204,-2.2787,-.4684;-1.9516,-3.4105,-1.3525;.8741,-.6998,.8368;-2.8364,-2.9171,-2.501;.7204,-2.2498,2.8263;-3.3724,-4.0448,-3.3884;.4334,.5876,.501;2.146,-1.0874,.4166;1.2792,1.4615,-.2035;2.9601,-.2006,-.2769;2.5557,1.0886,-.5863;-4.2541,-3.539,-4.5323;-1.0615,2.0054,1.7085;-2.4939,2.1922,1.9153;-2.9486,3.1721,2.7088;-4.3835,3.4523,2.9788;-.8722,-1.1037,1.974;-1.1058,-3.486,1.2923;.3167,-3.3373,.271;-.8568,-1.5728,-1.0908;-2.2642,-1.714,-.0525;-2.5206,-4.1171,-.7343;-1.105,-3.9753,-1.7645;-3.6816,-2.3497,-2.089;-2.2665,-2.2113,-3.1198;.0262,-2.8542,3.4167;1.5529,-2.8952,2.5318;1.114,-1.4583,3.4702;-2.5279,-4.6115,-3.8004;-3.9429,-4.7495,-2.7705;2.5103,-2.0816,.6344;3.1961,1.7741,-1.1219;-4.6239,-4.364,-5.1495;-5.124,-2.9946,-4.1488;-3.6994,-2.8572,-5.1862;-3.1594,1.5126,1.3958;-2.2219,3.8194,3.1955;-5.0491,2.7628,2.4559;-4.5809,3.3931,4.0557;-4.6261,4.4788,2.6798; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C4-C8/meptyldinocap/oc #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point meptyldinocap CONF1357 octanol 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 16 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1386 A 1230 A 1230 1772 1386 97 97 2383.3865340043 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 -0.0526225292 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.742615 0.000000 4.021879 2.165209 0.000000 6.259358 6.897964 6.230846 0.000000 6.283225 6.043865 4.896172 2.163739 0.000000 2.267870 3.110826 3.494008 7.016282 6.680881 0.000000 2.909123 1.225337 1.224120 5.965912 4.984472 2.944222 0.000000 5.598733 5.873653 5.061302 1.227014 1.226804 6.218169 4.883518 0.000000 2.832049 5.285477 6.043730 5.084294 6.080987 4.336684 5.059937 4.995372 0.000000 3.729344 5.969203 6.966180 5.389874 6.582493 5.629552 5.896008 5.465244 1.544254 0.000000 3.519175 5.379847 6.736095 6.082384 6.928839 5.722870 5.570739 5.954756 2.583469 1.531012 0.000000 4.994170 6.599018 8.018908 6.851886 7.827051 7.228341 6.861446 6.869277 3.946781 2.553381 1.531267 0.000000 2.372153 4.240368 4.697890 4.123469 4.732047 3.731804 3.790779 3.754188 1.519454 2.518081 3.075925 4.486153 0.000000 5.478813 6.593816 8.233291 7.839448 8.516504 7.742189 7.069069 7.704268 5.141385 3.925310 2.558101 1.531424 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AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50/rA:50nO0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7093,-1.3412,.153;-1.7125,-1.2531,-2.398;-3.4299,.0643,-2.4544;-1.0156,4.89,.6612;-2.2723,4.6185,-1.0791;-2.9011,-1.8636,.4112;-2.3435,-.2785,-2.0064;-1.5678,4.1816,-.1748;.4355,.2623,2.1874;1.9322,.5697,1.9637;2.5219,-.0578,.6978;4.0139,.2388,.5226;-.4011,.8315,1.0538;4.6107,-.3856,-.742;-.0444,.7741,3.5546;6.1037,-.0938,-.9224;-.9717,.0026,.0782;-.5977,2.2074,.9412;-1.7497,.5579,-.9522;-1.3734,2.7268,-.0876;-1.9756,1.9203,-1.0405;6.6879,-.7223,-2.1894;-1.757,-2.2405,.3127;-1.2367,-3.6034,.344;-2.0634,-4.6482,.4898;-1.6378,-6.0723,.5258;.3137,-.8223,2.1765;2.4816,.205,2.8393;2.073,1.6579,1.9388;1.9789,.3047,-.1838;2.3668,-1.1435,.7278;4.562,-.1267,1.4008;4.1658,1.3259,.4961;4.4562,-1.4725,-.7168;4.0631,-.0188,-1.6203;.5059,.2662,4.3515;.1232,1.8487,3.6699;-1.1105,.578,3.6997;6.2581,.9922,-.9479;6.6513,-.4614,-.0454;-.1516,2.8803,1.6601;-2.5812,2.3311,-1.8351;7.7545,-.4994,-2.2935;6.5754,-1.812,-2.1772;6.1809,-.3477,-3.0854;-.1649,-3.7241,.2371;-3.1292,-4.4517,.5877;-.5573,-6.1879,.4213;-1.9582,-6.5358,1.4664;-2.1359,-6.6312,-.2752; 0.1590665 0.1436679 0.0979112 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= 1230 RedAO= T EigKep= 1.37D-06 NBF= 1230 NBsUse= 1224 1.00D-06 EigRej= 9.27D-07 NBFU= 1224 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= 1345 1345 1345 1345 1345 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 1 1 -1261.46309120960 -1261.54094069346 -0.077849483858 -1261.54069781277 0.000242880690 -1261.54141676210 -0.000718949329 -1261.54145869964 -0.000041937540 -1261.54146124069 -0.000002541053 -1261.54146206268 -0.000000821989 -1261.54146220328 -0.000000140598 -1261.54146222389 -0.000000020606 -1261.54146222447 -0.000000000589 -1261.54146222481 -0.000000000337 -1261.54146222464 0.000000000172 -1261.54146222 12 1.255955090336e+03 -7.709721543421e+03 2.808883567363e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242844778 LenY= 4240922396 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. PT52453.600S 2022-06-17T22:33:34.000 -19.19906 -19.18376 -19.18292 -19.17956 -19.17943 -19.13419 -14.57725 -14.57335 -10.32607 -10.28546 -10.26306 -10.25579 -10.22543 -10.21705 -10.21633 -10.20639 -10.18693 -10.18552 -10.17061 -10.16354 -10.15823 -10.15642 -10.15535 -10.15458 -10.15324 -10.14865 -1.25715 -1.25211 -1.13748 -1.08266 -1.07778 -1.05198 -0.92172 -0.85069 -0.84360 -0.82147 -0.80194 -0.78116 -0.75430 -0.74855 -0.73381 -0.71157 -0.69901 -0.66016 -0.65239 -0.63634 -0.60800 -0.59446 -0.58461 -0.57393 -0.57087 -0.56406 -0.56253 -0.55841 -0.55014 -0.54719 -0.53774 -0.53307 -0.51660 -0.51223 -0.48218 -0.47364 -0.46854 -0.45592 -0.44712 -0.44000 -0.43696 -0.43145 -0.42248 -0.42084 -0.41523 -0.41127 -0.40428 -0.39333 -0.39070 -0.38501 -0.37121 -0.36471 -0.36178 -0.35791 -0.35331 -0.34739 -0.34337 -0.34183 -0.33905 -0.33371 -0.33077 -0.32706 -0.32228 -0.32136 -0.32063 -0.31611 -0.31265 -0.30509 -0.29489 -0.28515 -0.27768 -0.11848 -0.11161 -0.06589 -0.03828 -0.01645 0.00211 0.01167 0.01448 0.01564 0.02250 0.02594 0.03104 0.03194 0.03624 0.04162 0.04383 0.04843 0.05046 0.05463 0.05657 0.05757 0.06203 0.06674 0.06787 0.07187 0.07362 0.07840 0.07953 0.08297 0.08434 0.08752 0.09355 0.09556 0.09847 0.10072 0.10284 0.10523 0.10824 0.11029 0.11316 0.11562 0.11631 0.12359 0.12665 0.13015 0.13048 0.13684 0.13996 0.14293 0.14520 0.14763 0.15305 0.15434 0.15601 0.15983 0.16131 0.16482 0.16722 0.17034 0.17405 0.17457 0.17682 0.17861 0.18215 0.18330 0.18629 0.18940 0.19075 0.19325 0.19571 0.19873 0.20208 0.20215 0.20427 0.20637 0.20804 0.21079 0.21308 0.21509 0.21608 0.21899 0.22006 0.22297 0.22698 0.22866 0.22935 0.23189 0.23476 0.23729 0.24045 0.24156 0.24449 0.24579 0.24682 0.25331 0.25415 0.25623 0.26023 0.26071 0.26700 0.26839 0.26880 0.27249 0.27432 0.27655 0.28066 0.28169 0.28426 0.29051 0.29152 0.29469 0.29935 0.30278 0.30368 0.30568 0.30765 0.31176 0.31311 0.31534 0.31843 0.32205 0.32264 0.32587 0.32917 0.33201 0.33213 0.33863 0.34070 0.34388 0.34548 0.34691 0.34822 0.35235 0.35438 0.35609 0.36147 0.36623 0.36659 0.36768 0.36973 0.37686 0.37826 0.38190 0.38250 0.38489 0.38773 0.39188 0.39483 0.39640 0.39729 0.40199 0.40435 0.40515 0.41492 0.41722 0.42476 0.42614 0.42886 0.43076 0.43633 0.43694 0.44224 0.44463 0.44825 0.45091 0.45236 0.45860 0.46045 0.46292 0.47000 0.47505 0.47915 0.48121 0.48195 0.48296 0.48577 0.48852 0.49274 0.49714 0.50422 0.50611 0.50940 0.51387 0.51474 0.52306 0.52556 0.53008 0.53243 0.53662 0.54362 0.54795 0.55206 0.55462 0.55809 0.56268 0.56785 0.56824 0.57127 0.57553 0.57777 0.57889 0.58117 0.58630 0.59016 0.59469 0.59716 0.60203 0.60246 0.60701 0.60927 0.61203 0.61341 0.61683 0.61949 0.62019 0.62284 0.62992 0.63335 0.63689 0.63962 0.64101 0.64432 0.64720 0.64930 0.65318 0.65644 0.65838 0.66475 0.66660 0.67117 0.67481 0.67908 0.68034 0.68326 0.68604 0.68953 0.69228 0.69489 0.69644 0.70220 0.70807 0.71312 0.71580 0.72099 0.72458 0.72638 0.72833 0.73188 0.73477 0.73961 0.74337 0.74930 0.75479 0.75570 0.76534 0.76638 0.76805 0.77255 0.77631 0.78083 0.78742 0.79455 0.79541 0.80165 0.81320 0.81965 0.82516 0.82615 0.83041 0.83200 0.83671 0.84462 0.85068 0.85178 0.85415 0.85670 0.86498 0.87438 0.87724 0.88000 0.88712 0.89125 0.89671 0.90654 0.90957 0.91308 0.91597 0.91824 0.92871 0.93106 0.94100 0.94838 0.95090 0.95250 0.96117 0.96451 0.97454 0.97459 0.98314 0.98508 0.99257 0.99509 1.00355 1.00467 1.01231 1.01655 1.01870 1.02536 1.02910 1.03521 1.03744 1.03909 1.04103 1.04900 1.05159 1.05492 1.05951 1.06161 1.06345 1.06702 1.07032 1.07263 1.08197 1.08320 1.09121 1.09274 1.09791 1.09944 1.10614 1.10975 1.11207 1.11349 1.11765 1.12072 1.12172 1.12572 1.13332 1.13772 1.13954 1.14264 1.14515 1.14728 1.15454 1.15921 1.15960 1.16332 1.16685 1.16922 1.17289 1.17514 1.17818 1.18371 1.18550 1.19191 1.19525 1.19982 1.20303 1.20610 1.21129 1.21447 1.22038 1.22161 1.22570 1.23353 1.23725 1.23954 1.24111 1.24529 1.24820 1.25171 1.25491 1.25785 1.26487 1.26791 1.27138 1.27504 1.27749 1.28384 1.28708 1.28966 1.29815 1.29851 1.30111 1.30493 1.31546 1.31839 1.32364 1.33111 1.33564 1.33651 1.33798 1.34291 1.34607 1.35195 1.35595 1.36003 1.36138 1.36863 1.37889 1.38144 1.38571 1.39148 1.39661 1.40146 1.40897 1.41024 1.41701 1.42051 1.42200 1.42945 1.43142 1.43325 1.44161 1.44304 1.44532 1.44719 1.45727 1.45883 1.46581 1.47485 1.47751 1.48500 1.48697 1.49360 1.49551 1.50025 1.50922 1.51222 1.51511 1.52060 1.52517 1.53223 1.53320 1.53740 1.54323 1.54485 1.54588 1.55008 1.56055 1.56181 1.56496 1.56720 1.57501 1.57833 1.58242 1.58369 1.58936 1.59758 1.60391 1.60858 1.61443 1.62533 1.63036 1.63483 1.63911 1.64444 1.65008 1.65741 1.66239 1.66640 1.66719 1.67543 1.68423 1.68817 1.69384 1.69666 1.70712 1.71319 1.71649 1.72191 1.72788 1.73436 1.74097 1.74756 1.75939 1.76802 1.77256 1.78208 1.78748 1.79046 1.79962 1.81039 1.82358 1.82951 1.83116 1.83712 1.84654 1.85393 1.85809 1.86346 1.86587 1.87696 1.88748 1.89216 1.89930 1.90459 1.91281 1.91788 1.92355 1.93349 1.94067 1.94895 1.95341 1.95873 1.96272 1.98316 1.99518 1.99651 2.00640 2.00683 2.02049 2.02804 2.03774 2.04612 2.04850 2.05389 2.06029 2.06783 2.07396 2.08414 2.08735 2.09262 2.09846 2.10377 2.12277 2.13607 2.14113 2.15081 2.15658 2.16171 2.17458 2.18014 2.19173 2.20544 2.21087 2.21987 2.23251 2.23814 2.24193 2.24847 2.25583 2.25861 2.27408 2.27870 2.28469 2.30517 2.30984 2.31706 2.32516 2.33258 2.34591 2.35741 2.36048 2.37590 2.37718 2.38599 2.40278 2.40527 2.41853 2.42211 2.42863 2.45611 2.45959 2.48315 2.49869 2.51122 2.51803 2.52476 2.52783 2.53326 2.55276 2.55850 2.57501 2.58866 2.60490 2.62853 2.64120 2.65465 2.66946 2.67280 2.68983 2.69495 2.70319 2.70880 2.71873 2.73035 2.74170 2.74402 2.74724 2.76181 2.77023 2.78415 2.78556 2.78935 2.80414 2.81345 2.82207 2.82499 2.83735 2.84113 2.85591 2.86508 2.87427 2.87772 2.88581 2.90557 2.91086 2.91218 2.91306 2.92421 2.92696 2.93415 2.93923 2.95027 2.95701 2.96093 2.96817 2.97935 2.98341 2.98953 3.00209 3.00860 3.02057 3.02099 3.02852 3.03447 3.04386 3.05055 3.05424 3.05704 3.06403 3.06798 3.06911 3.08032 3.08379 3.08925 3.09550 3.10118 3.10865 3.11555 3.12092 3.13027 3.14073 3.15003 3.15722 3.16239 3.16475 3.16761 3.17988 3.18435 3.18792 3.19365 3.20194 3.21163 3.21356 3.21869 3.22321 3.23299 3.23521 3.24019 3.24748 3.25077 3.25230 3.25964 3.26178 3.26763 3.28001 3.28175 3.28626 3.29192 3.30018 3.30898 3.31048 3.31394 3.31958 3.32506 3.33041 3.33549 3.34387 3.34454 3.35120 3.35746 3.35998 3.37482 3.38129 3.39258 3.39755 3.40168 3.40733 3.41175 3.41749 3.42268 3.43161 3.43929 3.44986 3.45075 3.46121 3.46192 3.47323 3.47841 3.48016 3.49087 3.51198 3.51728 3.52572 3.52982 3.53628 3.54427 3.55555 3.56520 3.56863 3.57104 3.58152 3.58901 3.59235 3.60164 3.60818 3.61608 3.62127 3.62695 3.63684 3.64009 3.65144 3.65629 3.66135 3.67476 3.67869 3.67906 3.68600 3.69907 3.70469 3.71586 3.72029 3.73560 3.73746 3.74368 3.75287 3.76881 3.77826 3.78702 3.80134 3.80660 3.81816 3.84117 3.84408 3.84583 3.86109 3.87377 3.87845 3.88040 3.89482 3.90042 3.91178 3.91774 3.92529 3.93526 3.93975 3.94587 3.96316 3.97486 3.98268 3.98885 3.99310 4.00464 4.01329 4.03099 4.04248 4.04881 4.05871 4.07387 4.08538 4.09575 4.11076 4.11298 4.11758 4.12410 4.13583 4.14405 4.15546 4.16240 4.18057 4.19113 4.19259 4.19763 4.20157 4.20645 4.22011 4.22741 4.23283 4.25017 4.25940 4.26456 4.27989 4.28623 4.29962 4.30110 4.30503 4.31728 4.31912 4.32303 4.32520 4.32720 4.33067 4.34469 4.34873 4.35535 4.36912 4.37425 4.38522 4.38773 4.39376 4.39570 4.40357 4.40738 4.41407 4.43774 4.44824 4.45725 4.46438 4.47570 4.48686 4.49359 4.49643 4.50079 4.51266 4.52082 4.52460 4.52949 4.53499 4.54593 4.55356 4.55804 4.56881 4.57468 4.57605 4.58236 4.58931 4.60280 4.61972 4.62485 4.62681 4.63442 4.64902 4.65395 4.66431 4.67196 4.67307 4.68901 4.69404 4.70127 4.71013 4.72629 4.74120 4.75702 4.77231 4.78185 4.78815 4.79979 4.81464 4.82001 4.83163 4.83358 4.84489 4.84982 4.86616 4.87318 4.89575 4.90335 4.90658 4.92200 4.94564 4.95505 4.97046 4.98821 5.00858 5.01723 5.02504 5.03580 5.04046 5.05737 5.07164 5.07549 5.07775 5.08779 5.09850 5.10851 5.12534 5.13300 5.14152 5.15770 5.20221 5.21222 5.26001 5.28253 5.31903 5.34425 5.34634 5.36677 5.38477 5.38709 5.40202 5.42752 5.43265 5.44673 5.46607 5.47174 5.47881 5.50638 5.51368 5.52517 5.53411 5.53796 5.54658 5.55629 5.56320 5.57243 5.57962 5.59347 5.60211 5.61401 5.61833 5.62023 5.62557 5.65047 5.65716 5.68850 5.69810 5.71581 5.72448 5.75016 5.75809 5.76129 5.76703 5.78401 5.79327 5.79837 5.81884 5.82662 5.83184 5.84875 5.86215 5.86567 5.87157 5.87683 5.89377 5.91558 5.93332 5.94362 5.98446 6.03343 6.14191 6.15569 6.23880 6.25420 6.31691 6.35113 6.35739 6.43045 6.43414 6.44166 6.51008 6.60022 6.76725 6.91404 6.94000 7.01224 7.03801 7.08378 7.12386 7.14319 7.15111 7.15319 7.16365 7.17718 7.18178 7.18433 7.18728 7.19699 7.21997 7.23785 7.26857 7.27027 7.27981 7.29350 7.30156 7.31645 7.33447 7.33681 7.35089 7.35263 7.36545 7.38146 7.38232 7.40047 7.40849 7.43529 7.46402 7.48415 7.49237 7.49549 7.50691 7.51977 7.53544 7.54244 7.56759 7.59977 7.62819 7.65242 7.65938 7.67368 7.67917 7.70305 7.72891 7.75863 7.76562 7.78646 7.80359 7.83560 7.84200 7.84774 7.85776 7.86591 7.87356 7.87832 7.88406 7.92969 7.95479 7.97881 8.00045 8.02793 8.04127 8.04900 8.06608 8.07556 8.10594 8.10973 8.11668 8.15490 8.18226 8.19584 8.22925 8.23674 8.25669 8.27590 8.30167 8.31873 8.35648 8.36763 8.39056 8.41909 8.43182 8.49783 8.50695 8.53835 8.55541 8.61707 8.67709 8.76564 8.79555 8.94304 9.36714 10.30405 10.33947 10.37387 10.43590 10.73422 10.76095 11.17905 11.19546 11.21853 11.26289 14.28416 14.28657 14.30724 14.33113 14.33976 14.34155 14.35221 14.37414 14.42933 14.46068 14.47341 14.49249 14.57355 14.58236 14.59015 14.59711 14.62109 14.65698 14.66722 14.69620 14.82140 14.86336 14.86688 14.96065 14.96973 14.98390 15.13277 15.20612 15.42001 15.42939 24.17947 24.24551 24.25560 24.34060 24.38037 24.42643 24.49747 24.54340 24.54838 24.55099 24.55731 24.95065 24.98342 25.14918 25.35342 25.40640 25.72991 25.77571 36.13278 36.14887 50.27011 50.33121 50.33854 50.50145 50.50634 50.51394 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H -0.503131 -0.400496 -0.454743 -0.452932 -0.440510 -0.727669 0.082137 -0.003465 0.088637 -0.209861 -0.434333 -0.441340 1.104814 -0.387277 -0.454982 -0.147145 0.495335 -0.527017 0.440941 0.520752 -0.301168 -0.617676 0.341942 0.030954 -0.060598 -0.462766 0.164040 0.136876 0.170051 0.188539 0.180953 0.155338 0.153938 0.155474 0.156096 0.157900 0.176396 0.150035 0.147461 0.147001 0.183264 0.204508 0.145243 0.154679 0.154882 0.160243 0.167730 0.151732 0.179295 0.179924 -0.00000 5.4354 -6.6096 5.2239 10.0259 -174.4410 -155.8678 -160.3744 11.6192 -7.3059 -5.7084 -10.8800 7.6933 3.1867 11.6192 -7.3059 -5.7084 22.7837 -361.7717 23.6291 -10.2932 -14.6865 34.3397 11.6799 17.1991 25.3542 1.4342 -8090.0263 -6218.3536 -2263.3369 20.6237 -6.8772 666.9348 -72.3498 11.4318 -45.4483 -2309.1044 -1784.6188 -1435.1563 -25.6353 -58.6968 -8.6043 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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) GINC-DEPAZ12 APULGAR 2022-06-17T00:00:00.000 0 Single Point meptyldinocap CONF1357 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.5414622 RMSD=4.145e-09 Dipole=-3.2657092,-1.5327502,1.5952382 Quadrupole=-5.7768135,-3.3082253,9.0850388,-8.1108644,-5.6159207,3.6428098 PG=C01 [X(C18H24N2O6)] 0 -0.8465988653 0.9329591792 0.8509045823 0 -0.3310333769 2.9711476645 -0.9103207018 0 1.6861526473 3.6967074692 -0.6059329963 0 4.6419038375 -1.7859093078 -0.4389249911 0 5.0094912578 0.1675553674 -1.2936889618 0 -0.1401945088 2.6323868262 2.1761111359 0 0.8417698984 2.810513526 -0.59380957 0 4.2989082657 -0.6370529767 -0.6997818779 0 -0.0107034616 -1.664934155 1.6076951687 0 -0.5367145133 -2.7794234254 0.677132512 0 -1.4204136779 -2.2786853441 -0.4684399584 0 -1.9516077048 -3.4104829626 -1.3525464441 0 0.8741391071 -0.6998208139 0.8367542109 0 -2.8364168567 -2.9170806218 -2.5009919514 0 0.7204006146 -2.2497893183 2.826337513 0 -3.3723613751 -4.0447718718 -3.3884095664 0 0.4334439324 0.5876181625 0.5009869558 0 2.1460044438 -1.0874086484 0.4165708475 0 1.2792400731 1.4615476175 -0.2035080818 0 2.9600893086 -0.2005902125 -0.2768769773 0 2.5556701361 1.0885716182 -0.5862581289 0 -4.2541159906 -3.538998063 -4.5323112195 0 -1.0615097058 2.0053972876 1.708548333 0 -2.4938756164 2.1922320434 1.9153306418 0 -2.9485728528 3.1720616022 2.7087809085 0 -4.3835145016 3.4522871386 2.9788255077 0 -0.872158474 -1.1037366265 1.9740376751 0 -1.1058004296 -3.4859517828 1.2922986112 0 0.3167082793 -3.3373077194 0.2710372723 0 -0.8568199916 -1.5727781246 -1.0908235064 0 -2.2641874211 -1.7140193335 -0.052535711 0 -2.5206467945 -4.1171169452 -0.7343121556 0 -1.1049990224 -3.975266053 -1.7645285347 0 -3.6815909375 -2.3497050355 -2.0890442634 0 -2.2665338142 -2.2113068537 -3.1198369741 0 0.0261964305 -2.8541578133 3.4167259582 0 1.5528547543 -2.8951526703 2.5318481088 0 1.1140321272 -1.4583336762 3.4702211962 0 -2.5279270088 -4.611492275 -3.8003508133 0 -3.9429221064 -4.7494645867 -2.77048378 0 2.5103176496 -2.081639216 0.6343672604 0 3.1960717346 1.7740706078 -1.1219292101 0 -4.6239228008 -4.3639693126 -5.1495362194 0 -5.1240475382 -2.9946204401 -4.1488047792 0 -3.6993608406 -2.8571701494 -5.1861577337 0 -3.1593743275 1.5126476794 1.395781114 0 -2.2218937788 3.8193779988 3.1955022181 0 -5.0491288542 2.7628135872 2.4559010242 0 -4.5809003267 3.393109443 4.0557313676 0 -4.62612318 4.4788431697 2.6797747339