Gaussian 16 GINC-CIBELES2-300 APULGAR Optimization benalaxyl CONF27 octanol EM64L-G16RevC.01 12-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 87 87 666 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C20H23NO3)] C1[X(C20H23NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 302.2188999999998 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9567,1.4718,-1.0827;1.7778,.8307,1.7008;3.9853,.7182,-.5484;.8258,-.6167,.2762;2.106,-.7865,-.4094;-.2403,-1.4995,-.0666;-.9607,-1.2684,-1.2487;-.5336,-2.5918,.7585;.7765,.2348,1.3312;-.5714,.4959,1.974;3.0293,-1.7816,.2731;2.7959,.552,-.6461;-1.9768,-2.1519,-1.5891;-1.568,-3.4482,.3828;-1.4395,1.3237,1.0604;-.6825,-.0894,-2.1294;.1785,-2.8731,2.0505;-2.2819,-3.2362,-.7811;-1.0173,2.5864,.6472;-2.6565,.8376,.5964;-1.7974,3.3443,-.2131;-3.4387,1.5946,-.2654;-3.0105,2.8491,-.6746;2.4676,2.7814,-1.3058;1.8736,-1.1775,-1.4054;-.3783,1.031,2.9045;-1.0856,-.4275,2.2385;3.3228,-1.4537,1.2692;2.5382,-2.7508,.3554;3.9322,-1.9311,-.3173;-2.5454,-1.98,-2.4949;-1.8074,-4.294,1.0166;.2674,-.1843,-2.6597;-1.4604,.0093,-2.8859;-.6449,.8394,-1.5626;1.0646,-2.2646,2.2098;-.4866,-2.7075,2.9011;.4901,-3.9174,2.0965;-3.08,-3.9127,-1.0591;-.0717,2.9829,.9986;-2.9947,-.1447,.9043;-1.4574,4.3243,-.5235;-4.383,1.2003,-.6188;-3.6187,3.4398,-1.3477;2.87,3.2135,-.389;1.624,3.379,-1.641;3.2386,2.7901,-2.0771; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3993972/Gau-25526.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3993972/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/benalaxyl/octa #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 benalaxyl CONF27 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 24 24 24 12 24 9 12 5 6 9 11 12 25 7 8 13 16 14 17 10 15 26 27 28 29 30 18 31 18 32 19 20 33 34 35 36 37 38 39 21 40 22 41 23 42 23 43 44 45 46 47 1.3195 1.4233 1.2224 1.2049 1.4621 1.4259 1.3566 1.5195 1.5243 1.095 1.4035 1.4 1.3889 1.4977 1.3944 1.5018 1.5159 1.5078 1.0907 1.0895 1.0889 1.0897 1.089 1.3862 1.0831 1.3818 1.0837 1.394 1.3903 1.092 1.0895 1.0887 1.0866 1.0924 1.0907 1.0826 1.3867 1.084 1.3884 1.0835 1.3892 1.0827 1.3873 1.0826 1.0826 1.0905 1.0869 1.0905 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 5 5 6 4 4 4 11 11 12 4 4 7 6 6 13 6 6 14 2 2 4 9 9 9 15 15 26 5 5 5 28 28 29 1 1 3 7 7 18 8 8 18 10 10 19 7 7 7 33 33 34 8 8 8 36 36 37 13 13 14 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 1 1 1 45 45 46 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 6 9 9 11 12 25 12 25 25 7 8 8 13 16 16 14 17 17 4 10 10 15 26 27 26 27 27 28 29 30 29 30 30 3 5 5 18 31 31 18 32 32 19 20 20 33 34 35 34 35 35 36 37 38 37 38 38 14 39 39 21 40 40 22 41 41 23 42 42 23 43 43 22 44 44 45 46 47 46 47 47 117.7043 118.0325 117.9901 123.2557 113.4263 111.5383 106.3883 111.7045 107.6769 105.567 118.9657 119.8708 121.1499 118.5064 121.9771 119.505 118.4144 123.6254 117.9359 120.7531 121.0742 118.0422 110.4582 106.7917 112.1286 110.4541 109.9189 106.9894 112.1698 110.0326 110.4973 108.6816 108.2868 107.0111 123.9573 112.0627 123.7281 121.0431 119.2128 119.7397 121.0596 119.0529 119.8869 120.1696 120.9447 118.8752 112.2518 110.3058 111.8275 106.9645 107.2696 107.9909 114.0719 110.6575 110.5497 107.3032 107.2792 106.6334 119.8239 120.0904 120.0852 120.5714 119.9593 119.4693 120.6407 119.6926 119.6652 120.163 119.7293 120.1076 120.153 119.6978 120.149 119.5962 120.1731 120.2306 111.4236 105.9968 111.8403 109.1321 109.3072 109.0411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 24 12 12 12 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 4 12 12 12 25 25 25 4 4 11 11 25 25 4 4 8 8 4 4 7 7 6 6 16 16 6 6 6 13 13 13 6 6 17 17 6 6 6 14 14 14 2 2 2 4 4 4 9 9 26 26 27 27 7 7 31 31 8 8 32 32 10 10 20 20 10 10 19 19 15 15 40 40 15 15 41 41 19 19 42 42 20 20 43 43 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 12 12 24 24 24 5 5 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 8 8 8 8 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 10 10 10 10 10 10 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 3 5 45 46 47 11 12 25 11 12 25 7 8 7 8 2 10 2 10 28 29 30 28 29 30 28 29 30 1 3 1 3 1 3 13 16 13 16 14 17 14 17 18 31 18 31 33 34 35 33 34 35 18 32 18 32 36 37 38 36 37 38 15 26 27 15 26 27 19 20 19 20 19 20 14 39 14 39 13 39 13 39 21 40 21 40 22 41 22 41 23 42 23 42 23 43 23 43 22 44 22 44 21 44 21 44 -7.4166 178.1701 -60.4538 -179.0571 62.2227 -87.8727 144.9483 30.3154 82.7169 -44.462 -159.095 -78.5039 100.1682 111.4383 -69.8896 -0.6328 175.2578 169.4289 -14.6804 -63.596 57.5169 175.47 63.496 -175.3912 -57.4381 178.9642 -59.9229 58.0302 -43.9493 141.6223 -172.056 13.5157 71.1906 -103.2378 178.5353 -2.7063 -0.1192 178.6392 -178.9558 2.8792 -0.3134 -178.4783 0.2858 179.5218 -178.504 0.7319 71.2472 -169.5736 -49.3768 -110.0065 9.1727 129.3695 0.5964 -179.6827 178.8668 -1.4122 -10.6034 110.499 -131.5939 171.2235 -67.6741 50.233 104.9321 -15.2114 -132.0954 -70.9447 168.9118 52.0278 -59.2114 119.5974 58.7079 -122.4833 176.5382 -4.653 -0.0116 179.7289 -179.2435 0.497 -0.4412 179.8183 179.8401 0.0996 178.7729 -1.2019 -0.0604 179.9648 -178.739 0.806 0.085 179.6299 -0.1079 179.8526 179.8671 -0.1725 0.0588 179.8845 -179.4863 0.3394 0.2514 -179.8803 -179.7089 0.1594 -0.227 179.9048 179.9482 0.0799 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 690 A 666 A 1048 690 2222.1303563759 47 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= 666 RedAO= T EigKep= 1.28D-06 NBF= 666 NBsUse= 663 1.00D-06 EigRej= 7.53D-07 NBFU= 663 Berny optimization. local minimum Step number 28 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00133 0.00487 0.00529 0.00637 0.00750 0.01352 0.01584 0.01594 0.01657 0.01896 0.02022 0.02114 0.02173 0.02220 0.02226 0.02232 0.02240 0.02247 0.02248 0.02251 0.02253 0.02259 0.02275 0.02303 0.02376 0.02720 0.02871 0.04079 0.04553 0.04819 0.05616 0.05684 0.05823 0.06101 0.06446 0.06891 0.07039 0.07097 0.07254 0.07401 0.07743 0.09477 0.10049 0.10285 0.10747 0.13850 0.14248 0.15363 0.15790 0.15963 0.15989 0.15999 0.15999 0.16000 0.16000 0.16001 0.16003 0.16009 0.16011 0.16032 0.16040 0.16065 0.16149 0.16182 0.16224 0.16342 0.20352 0.21971 0.22024 0.22095 0.22902 0.23237 0.23484 0.23544 0.23961 0.24910 0.24950 0.25091 0.25640 0.25805 0.26545 0.28664 0.29975 0.30291 0.30561 0.31089 0.31645 0.32180 0.33205 0.33704 0.34335 0.34363 0.34549 0.34601 0.34722 0.34747 0.34775 0.34887 0.34916 0.34942 0.34996 0.35107 0.35200 0.35439 0.35450 0.35547 0.35569 0.35634 0.35670 0.35680 0.35686 0.35690 0.35943 0.36748 0.40919 0.41688 0.42297 0.42972 0.43157 0.44534 0.45852 0.47132 0.47278 0.47485 0.47639 0.47725 0.48540 0.50537 0.52387 0.57969 0.61191 0.63588 0.90840 0.99800 -7.57710807e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.52114 2.72952 2.33425 2.29263 2.79425 2.72730 2.57646 2.88480 2.89431 2.06632 2.66444 2.65843 2.63813 2.84551 2.64727 2.85300 2.87905 2.86822 2.06225 2.05819 2.06152 2.06207 2.06235 2.63241 2.05022 2.62482 2.05096 2.64671 2.64016 2.06953 2.06241 2.05823 2.05562 2.06985 2.06624 2.05006 2.63272 2.05042 2.63616 2.04966 2.63832 2.05003 2.63469 2.04997 2.04972 2.06237 2.05624 2.06227 2.03975 2.05019 2.06915 2.15404 1.97394 1.95238 1.84826 1.95299 1.89683 1.82956 2.07411 2.08831 2.12061 2.06503 2.12495 2.09310 2.06235 2.15435 2.06597 2.11063 2.10763 2.06235 1.93071 1.85181 1.94527 1.93066 1.91791 1.88616 1.93688 1.91325 1.91949 1.90706 1.89571 1.89075 2.16117 1.95561 2.16300 2.11177 2.07803 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-0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00000 0.00002 0.00001 0.00004 0.00003 0.00001 0.00001 -0.00004 -0.00004 -0.00001 -0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 2.52111 2.72943 2.33427 2.29267 2.79427 2.72731 2.57647 2.88480 2.89431 2.06632 2.66442 2.65846 2.63815 2.84551 2.64726 2.85302 2.87903 2.86823 2.06225 2.05819 2.06152 2.06207 2.06235 2.63240 2.05023 2.62483 2.05097 2.64670 2.64018 2.06953 2.06241 2.05823 2.05561 2.06985 2.06624 2.05006 2.63274 2.05043 2.63615 2.04966 2.63831 2.05003 2.63470 2.04998 2.04973 2.06238 2.05624 2.06228 2.03979 2.05020 2.06916 2.15403 1.97394 1.95237 1.84826 1.95298 1.89684 1.82957 2.07412 2.08830 2.12060 2.06503 2.12496 2.09309 2.06236 2.15435 2.06596 2.11061 2.10765 2.06234 1.93072 1.85182 1.94525 1.93065 1.91791 1.88617 1.93686 1.91324 1.91949 1.90706 1.89572 1.89077 2.16116 1.95563 2.16299 2.11177 2.07801 2.09329 2.11344 2.07504 2.09470 2.09966 2.10832 2.07483 1.94447 1.92594 1.94708 1.87931 1.86608 1.89844 1.97933 1.92351 1.92553 1.87860 1.88458 1.86825 2.09314 2.09487 2.09516 2.10457 2.08658 2.09195 2.10551 2.08612 2.09143 2.09722 2.08983 2.09613 2.09702 2.08923 2.09691 2.08721 2.09782 2.09815 1.91986 1.83840 1.92897 1.92812 1.92012 1.92707 -0.11848 3.10874 -1.04222 -3.12023 1.08145 -1.55991 2.49895 0.51558 1.43697 -0.78737 -2.77074 -1.36851 1.75387 1.92544 -1.23537 -0.03113 3.03384 2.95655 -0.26166 -1.09255 1.01555 3.09261 1.13147 -3.04362 -0.96656 -3.13972 -1.03162 1.04544 -0.74610 2.48123 -2.98164 0.24569 1.24882 -1.80703 3.11624 -0.04120 -0.00577 3.11997 -3.12147 0.05528 0.00038 -3.10605 0.00494 3.13067 -3.12110 0.00463 1.34692 -2.84962 -0.73714 -1.81077 0.27587 2.38836 0.00604 -3.13740 3.11429 -0.02915 -0.20144 1.90586 -2.31792 2.97539 -1.20050 0.85890 1.79553 -0.29914 -2.34829 -1.26958 2.91893 0.86978 -0.99111 2.12063 1.05565 -2.11580 3.13685 -0.03460 0.00128 3.13672 -3.12431 0.01112 -0.00694 3.14081 3.13652 0.00109 3.10969 -0.01742 -0.00261 -3.12972 -3.11065 0.01363 0.00151 3.12578 0.00026 -3.13773 3.12733 -0.01066 0.00195 3.13538 -3.12227 0.01115 0.00321 -3.13768 3.14118 0.00030 -0.00431 3.13658 -3.13770 0.00319 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.000691 0.000131 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.014311e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 24 24 24 12 24 9 12 5 6 9 11 12 25 7 8 13 16 14 17 10 15 26 27 28 29 30 18 31 18 32 19 20 33 34 35 36 37 38 39 21 40 22 41 23 42 23 43 44 45 46 47 1.3341 1.4444 1.2352 1.2132 1.4787 1.4432 1.3634 1.5266 1.5316 1.0934 1.41 1.4068 1.396 1.5058 1.4009 1.5097 1.5235 1.5178 1.0913 1.0891 1.0909 1.0912 1.0913 1.393 1.0849 1.389 1.0853 1.4006 1.3971 1.0951 1.0914 1.0892 1.0878 1.0953 1.0934 1.0848 1.3932 1.085 1.395 1.0846 1.3961 1.0848 1.3942 1.0848 1.0847 1.0914 1.0881 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 5 5 6 4 4 4 11 11 12 4 4 7 6 6 13 6 6 14 2 2 4 9 9 9 15 15 26 5 5 5 28 28 29 1 1 3 7 7 18 8 8 18 10 10 19 7 7 7 33 33 34 8 8 8 36 36 37 13 13 14 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 1 1 1 45 45 46 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 6 9 9 11 12 25 12 25 25 7 8 8 13 16 16 14 17 17 4 10 10 15 26 27 26 27 27 28 29 30 29 30 30 3 5 5 18 31 31 18 32 32 19 20 20 33 34 35 34 35 35 36 37 38 37 38 38 14 39 39 21 40 40 22 41 41 23 42 42 23 43 43 22 44 44 45 46 47 46 47 47 116.8692 117.4675 118.5535 123.4176 113.0985 111.8633 105.8973 111.8978 108.6801 104.8263 118.8376 119.6511 121.5019 118.3175 121.7506 119.9257 118.1642 123.4351 118.3711 120.9301 120.7581 118.1637 110.6217 106.1011 111.456 110.6189 109.8879 108.0688 110.9748 109.6212 109.9789 109.2666 108.6161 108.3318 123.826 112.048 123.931 120.9953 119.0621 119.9363 121.0912 118.8914 120.0173 120.3017 120.7982 118.8784 111.4099 110.3482 111.5599 107.6764 106.9197 108.7712 113.4074 110.21 110.325 107.6351 107.9774 107.0424 119.9282 120.0271 120.0437 120.5832 119.5521 119.8595 120.6376 119.5259 119.8292 120.1618 119.7385 120.0995 120.1506 119.7033 120.1445 119.588 120.1966 120.2154 109.9988 105.3313 110.5191 110.4745 110.017 110.4136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 24 24 12 12 12 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 4 12 12 12 25 25 25 4 4 11 11 25 25 4 4 8 8 4 4 7 7 6 6 16 16 6 6 6 13 13 13 6 6 17 17 6 6 6 14 14 14 2 2 2 4 4 4 9 9 26 26 27 27 7 7 31 31 8 8 32 32 10 10 20 20 10 10 19 19 15 15 40 40 15 15 41 41 19 19 42 42 20 20 43 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 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14.0809 71.5567 -103.5308 178.5457 -2.3632 -0.3316 178.7595 -178.8465 3.1691 0.0218 -177.9626 0.284 179.375 -178.8242 0.2668 77.1876 -163.2567 -42.2216 -103.7356 15.8201 136.8552 0.347 -179.7582 178.4354 -1.6699 -11.5529 109.1868 -132.8179 170.4666 -68.7937 49.2017 102.88 -17.1361 -134.543 -72.7363 167.2476 49.8407 -56.7837 121.504 60.4864 -121.2259 179.7294 -1.983 0.073 179.7196 -179.0101 0.6365 -0.3981 179.9554 179.7083 0.0618 178.1701 -1.0 -0.1502 -179.3202 -178.2248 0.7836 0.0868 179.0952 0.0153 -179.7786 179.1829 -0.6111 0.1116 179.6436 -178.8937 0.6382 0.1839 -179.7757 179.9771 0.0175 -0.2469 179.7126 -179.7768 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0641420254 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 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9567,1.4718,-1.0827;1.7778,.8307,1.7008;3.9853,.7182,-.5484;.8258,-.6166,.2762;2.106,-.7865,-.4094;-.2403,-1.4995,-.0666;-.9607,-1.2684,-1.2487;-.5336,-2.5918,.7585;.7765,.2348,1.3312;-.5714,.4959,1.9739;3.0293,-1.7816,.2731;2.7959,.552,-.6461;-1.9768,-2.1519,-1.5891;-1.5681,-3.4482,.3828;-1.4395,1.3237,1.0604;-.6825,-.0894,-2.1294;.1785,-2.8731,2.0505;-2.2819,-3.2362,-.7811;-1.0173,2.5864,.6472;-2.6565,.8376,.5964;-1.7974,3.3443,-.2131;-3.4387,1.5946,-.2654;-3.0105,2.8491,-.6746;2.4676,2.7814,-1.3058;1.8736,-1.1775,-1.4054;-.3783,1.031,2.9045;-1.0856,-.4275,2.2385;3.3228,-1.4537,1.2692;2.5382,-2.7508,.3554;3.9322,-1.9311,-.3173;-2.5453,-1.98,-2.4949;-1.8074,-4.294,1.0166;.2674,-.1843,-2.6597;-1.4604,.0093,-2.8859;-.6449,.8394,-1.5626;1.0646,-2.2646,2.2098;-.4866,-2.7075,2.9011;.4901,-3.9174,2.0965;-3.08,-3.9127,-1.0591;-.0717,2.9829,.9986;-2.9947,-.1447,.9043;-1.4574,4.3243,-.5235;-4.383,1.2003,-.6188;-3.6187,3.4398,-1.3477;2.87,3.2135,-.389;1.624,3.379,-1.641;3.2386,2.7901,-2.0771; 0.000000 2.861958 0.000000 2.229093 3.153515 0.000000 2.736252 2.242920 3.527645 0.000000 2.361248 2.678743 2.411442 1.462104 0.000000 3.832416 3.553300 4.796391 1.425939 2.476027 0.000000 4.005895 4.539268 5.375840 2.437508 3.215784 1.403483 0.000000 5.109279 4.236070 5.751943 2.445807 3.404535 1.400038 2.441866 0.000000 2.957957 1.222411 3.750040 1.356626 2.416610 2.448544 3.454433 3.167715 0.000000 4.084896 2.388581 5.212963 2.464181 3.806948 2.873153 3.694542 3.318544 1.515942 0.000000 3.684268 3.229385 2.799597 2.492582 1.519454 3.299289 4.301136 3.686038 3.203278 4.587503 0.000000 1.319453 2.573329 1.204915 2.469365 1.524330 3.709810 4.217706 4.789834 2.843952 4.266877 2.519014 0.000000 5.372181 5.815228 6.698331 3.700144 4.463836 2.399894 1.388913 2.790653 4.669635 4.656361 5.354160 5.565944 0.000000 6.227181 5.589318 7.004668 3.709364 4.605528 2.400526 2.789691 1.394441 4.467756 4.368149 4.891363 6.008699 2.395032 0.000000 4.018485 3.317225 5.690600 3.084040 4.379866 3.267827 3.504289 4.030290 2.483839 1.507818 5.498485 4.630957 4.403261 4.821497 0.000000 3.240128 4.644402 4.994046 2.887888 3.349681 2.537545 1.497681 3.824186 3.769553 4.146402 4.734332 3.835526 2.494208 4.286852 3.569978 0.000000 5.644202 4.049459 5.843216 2.942584 3.757681 2.558200 3.841567 1.501849 3.245670 3.452295 3.532375 5.084667 4.290994 2.482387 4.605612 5.095313 0.000000 6.342048 6.259426 7.414084 4.199689 5.039121 2.773975 2.415881 2.417007 5.085606 4.944154 5.606798 6.336618 1.386235 1.381767 4.989362 3.778650 3.768731 0.000000 3.616507 3.464870 5.472281 3.714028 4.716710 4.219898 4.296118 5.201942 3.035686 2.515834 5.966159 4.511284 5.326633 6.065414 1.394001 3.870574 5.762417 6.127115 0.000000 4.950035 4.569783 6.740808 3.787290 5.131313 3.426315 3.273390 4.036535 3.562121 2.522350 6.268472 5.599466 3.765012 4.426972 1.390277 3.490830 4.890906 4.316645 2.397475 0.000000 4.284266 4.771073 6.359889 4.775913 5.686635 5.090014 4.800960 6.146437 4.321840 3.794711 7.057535 5.392794 5.668674 6.822445 2.415082 4.087222 6.905383 6.622720 1.386721 2.770772 0.000000 5.458274 5.626821 7.480899 4.834105 6.036031 4.454541 3.912050 5.197499 4.708039 3.800427 7.316047 6.332609 4.233886 5.417519 2.414101 3.729214 6.197423 4.994110 2.771150 1.388361 2.399590 0.000000 5.170707 5.713529 7.314250 5.256655 6.282214 5.191732 4.635186 6.147546 5.019841 4.301369 7.669536 6.244337 5.187953 6.546354 2.793756 4.021299 7.095046 6.129695 2.406004 2.405607 1.389216 1.387257 0.000000 1.423320 3.649774 2.670926 4.092068 3.696474 5.214792 5.306344 6.491566 4.037139 5.021552 4.861036 2.347978 6.646129 7.612219 4.794690 4.340890 6.962631 7.684042 3.999637 5.801182 4.438588 6.113555 5.514817 0.000000 2.670190 3.700071 2.964336 2.059178 1.095002 2.522778 2.840073 3.532366 3.269114 4.494236 2.125605 2.102021 3.976070 4.494307 4.828306 2.870873 4.206154 4.679310 5.170800 5.346913 5.945086 6.099558 6.371972 4.004432 0.000000 4.641572 2.477490 5.573314 3.327596 4.522932 3.905146 4.782847 4.213629 2.107846 1.090691 5.142733 4.786637 5.734043 5.276148 2.147681 5.166097 4.035069 5.951190 2.814800 3.248856 4.133350 4.442027 4.800394 5.374960 5.340809 0.000000 4.888059 3.173534 5.898618 2.745902 4.162508 2.679069 3.589331 2.679463 2.174729 1.089520 4.757052 4.934220 4.291706 3.577836 2.140079 4.399507 2.759439 4.293952 3.408877 2.600888 4.554497 3.986880 4.788248 5.956908 4.753699 1.752458 0.000000 3.994491 2.791366 2.908458 2.814596 2.177906 3.805524 4.972179 4.053229 3.055939 4.411623 1.088945 2.822861 6.061687 5.355789 5.516974 5.427204 3.537256 6.228473 5.962032 6.438558 7.171752 7.573970 7.899572 5.029647 3.054481 4.748349 4.628965 0.000000 4.498563 3.900718 3.865872 2.737407 2.151841 3.076313 4.124676 3.102235 3.601375 4.778103 1.089659 3.460971 4.952316 4.165111 5.737659 4.861131 2.907980 4.975959 6.419707 6.318193 7.501391 7.415614 7.950357 5.776681 2.453069 5.413557 4.698518 1.770113 0.000000 4.008530 4.042464 2.659846 3.424872 2.157228 4.202181 5.024631 4.640844 4.167374 5.605537 1.089047 2.750480 6.048382 5.748411 6.430113 5.288780 4.536944 6.366543 6.770177 7.204938 7.788982 8.170862 8.436756 5.032836 2.447382 6.142864 5.828496 1.765230 1.751493 0.000000 5.846176 6.647826 7.329293 4.571879 5.235359 3.382442 2.137892 3.873721 5.529819 5.476976 6.227230 6.193419 1.083102 3.375186 4.977728 2.679211 5.373775 2.141112 5.749742 4.184157 5.840767 4.306627 5.181742 7.015349 4.621483 6.551038 5.190975 6.991473 5.878820 6.833934 0.000000 7.198593 6.291599 7.818320 4.583091 5.445236 3.382109 3.873359 2.141602 5.223588 5.038604 5.500775 6.887577 3.377458 1.083672 5.629969 5.370432 2.651726 2.139132 6.935471 5.218330 7.736698 6.243477 7.438550 8.586652 5.397060 5.827757 4.118763 5.869449 4.658571 6.348616 4.269611 0.000000 2.843148 4.725001 4.369776 3.019616 2.967664 2.951515 2.162015 4.256967 4.044982 4.757839 4.333723 3.315158 3.170816 4.824799 4.361955 1.092050 5.424336 4.397928 4.501417 4.493955 4.764480 4.757372 4.887445 3.933139 2.267042 5.731903 5.087466 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0.2867571 0.2720909 0.1842810 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= 690 690 690 690 690 MxSgAt= 47 MxSgA2= 47. 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= 666 RedAO= T EigKep= 1.40D-06 NBF= 666 NBsUse= 663 1.00D-06 EigRej= 8.40D-07 NBFU= 663 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= 690 690 690 690 690 MxSgAt= 47 MxSgA2= 47. 1 -2.39928010e+00 -1.05073436e-01 -9.99535094e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012271983 0.001483534 -0.003136178 0.014662581 0.009813666 0.007351511 0.015407047 0.002709966 0.001426308 0.000024720 0.001912507 0.001575983 0.004055832 -0.003593642 -0.005138892 -0.003143573 -0.003912460 -0.002018171 0.000262824 0.001635349 -0.002549213 0.001085281 -0.001303508 0.002688135 -0.011106460 -0.005373998 0.000496873 -0.002782277 -0.001582758 0.005212067 0.002796370 -0.005238523 0.002235564 -0.002674157 -0.008612259 -0.000454672 -0.002891321 -0.000110028 -0.004202861 -0.001387968 -0.003835807 0.002475369 0.000255317 -0.000030017 0.002025989 -0.000131334 0.003653622 -0.003221907 0.003435816 -0.000467293 0.003634911 -0.003628494 -0.003005337 -0.001162127 0.003985546 0.003012823 0.001452166 -0.002855062 -0.004225504 0.001659038 0.001642807 0.004407742 -0.001415418 -0.004335516 -0.001905010 -0.001430115 -0.002883279 0.002862898 -0.003415588 0.002663519 0.012693869 -0.002902398 -0.000139521 0.001881408 0.000135725 0.001548350 0.000735062 -0.000074642 0.000813414 -0.000446694 -0.000971341 -0.000340899 0.001717248 0.001036478 -0.001944091 -0.000716060 0.000099545 0.001511111 0.001418749 -0.001379207 -0.000544074 0.000496709 -0.000991629 -0.000013659 -0.000831703 0.000904315 0.001855983 -0.000193621 0.000370952 -0.001434309 -0.000012637 -0.000762806 0.001244294 0.000572652 0.001136988 0.000511309 0.001330918 -0.000601053 -0.001710292 0.000525439 0.001169683 0.000212686 -0.002062501 -0.000446863 -0.001220360 -0.000999695 -0.000464331 0.001100472 -0.000608087 0.000406886 0.000216515 -0.000916967 0.000186332 0.000509323 0.001334597 -0.000572224 -0.001318308 -0.000608860 -0.000595513 -0.000869453 0.000810171 -0.001003346 0.000595525 -0.001873375 0.002078427 -0.002022383 -0.000184129 -0.000311136 0.001252131 -0.002358456 -0.000537614 0.015407047 0.003483540 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1056.80503557445 -1056.80503697539 -0.000001400943 -1056.80503698277 -0.000000007379 -1056.80503699067 -0.000000007899 -1056.80503699138 -0.000000000708 -1056.80503699172 -0.000000000346 -1056.80503699150 0.000000000225 -1056.80503699146 0.000000000037 -1056.80503699 8 1.052194437064e+03 -6.876047161979e+03 2.559696081404e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245756294 LenY= 4245279504 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) PT381027.400S 2022-07-12T18:48:03.000 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 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.130225 -0.300463 -0.358483 0.436506 0.193034 0.253598 0.282994 -0.036356 0.039169 -0.761495 -0.575687 -0.027409 -0.435562 -0.298230 1.005281 -0.590681 -0.697050 -0.204712 -0.426892 -0.270452 -0.275656 -0.402624 -0.178132 -0.276754 0.231234 0.213061 0.189605 0.194380 0.171754 0.173448 0.143608 0.151531 0.176742 0.157263 0.191278 0.178512 0.196117 0.180810 0.154409 0.159981 0.151868 0.156342 0.154918 0.154116 0.186529 0.186236 0.182542 -0.00000 -19.17176 -19.11920 -19.10274 -14.35588 -10.31102 -10.28408 -10.22986 -10.21769 -10.21622 -10.19164 -10.18917 -10.18851 -10.18099 -10.17624 -10.17470 -10.17434 -10.17348 -10.17309 -10.17277 -10.17203 -10.17121 -10.16335 -10.15966 -10.15690 -1.11694 -1.05328 -1.02837 -0.95557 -0.86327 -0.86149 -0.80031 -0.78867 -0.77780 -0.75526 -0.74817 -0.73126 -0.70979 -0.69625 -0.68117 -0.65013 -0.62541 -0.60892 -0.59399 -0.58290 -0.57759 -0.55319 -0.53135 -0.52103 -0.50834 -0.49671 -0.48652 -0.48220 -0.47417 -0.47161 -0.46044 -0.45037 -0.43794 -0.43496 -0.42947 -0.42664 -0.42577 -0.42059 -0.41355 -0.40984 -0.40557 -0.40410 -0.39774 -0.39440 -0.38065 -0.37741 -0.37279 -0.36875 -0.36127 -0.35797 -0.35152 -0.34899 -0.34636 -0.34358 -0.34087 -0.31368 -0.29720 -0.28109 -0.26953 -0.26074 -0.25049 -0.24774 -0.24338 -0.02506 -0.02404 -0.01932 -0.01226 -0.00515 0.00327 0.01153 0.01334 0.01561 0.01905 0.02896 0.03332 0.03553 0.03868 0.04086 0.04743 0.05380 0.05499 0.05891 0.06035 0.06352 0.06849 0.07255 0.08032 0.08246 0.08541 0.08838 0.08883 0.09406 0.09824 0.10000 0.10303 0.10983 0.11178 0.11224 0.11741 0.12004 0.12409 0.12741 0.13147 0.13251 0.13834 0.14059 0.14385 0.14470 0.14901 0.14964 0.15495 0.15689 0.15785 0.16343 0.16597 0.16896 0.17077 0.17280 0.17565 0.17660 0.17975 0.18227 0.18602 0.18953 0.19078 0.19470 0.19759 0.19889 0.20182 0.20378 0.20687 0.20748 0.20940 0.21063 0.21474 0.21593 0.21921 0.21995 0.22120 0.22795 0.23034 0.23092 0.23436 0.23641 0.23777 0.24033 0.24194 0.24628 0.24766 0.24896 0.24974 0.25348 0.25778 0.25982 0.26521 0.26556 0.27050 0.27301 0.27644 0.27834 0.28124 0.28491 0.28669 0.29069 0.29619 0.29791 0.29980 0.30262 0.30602 0.30646 0.31173 0.31411 0.31638 0.32054 0.32662 0.32842 0.33231 0.33408 0.33743 0.33919 0.34144 0.34627 0.34790 0.35450 0.35624 0.35957 0.36558 0.36828 0.37055 0.37752 0.37792 0.38359 0.38559 0.39322 0.39855 0.40307 0.40837 0.41647 0.41751 0.42221 0.42919 0.44070 0.44839 0.45977 0.46528 0.46996 0.48264 0.48962 0.49500 0.50393 0.51390 0.52131 0.52651 0.53139 0.53402 0.54158 0.54661 0.55127 0.55496 0.56324 0.56605 0.56863 0.57104 0.57553 0.58116 0.58515 0.58983 0.59694 0.60292 0.60860 0.61223 0.61292 0.61989 0.62328 0.62975 0.63919 0.64220 0.65283 0.65730 0.66355 0.66511 0.66692 0.67487 0.67597 0.68471 0.68678 0.68879 0.69363 0.69883 0.70050 0.70426 0.71134 0.71587 0.71747 0.72511 0.73094 0.73239 0.73477 0.74106 0.74318 0.74766 0.75076 0.75149 0.76485 0.76660 0.77285 0.77607 0.77668 0.78012 0.78828 0.79185 0.79350 0.79759 0.80093 0.80642 0.81805 0.82617 0.83211 0.83643 0.84004 0.84710 0.84931 0.85610 0.86091 0.87094 0.87761 0.88824 0.89242 0.89701 0.90299 0.91839 0.92904 0.93582 0.94185 0.95361 0.96803 0.97479 0.98089 0.98702 0.99504 1.00708 1.01516 1.01730 1.01959 1.03108 1.04087 1.04694 1.05518 1.06414 1.07119 1.07567 1.08134 1.08949 1.09705 1.10459 1.10870 1.11203 1.12498 1.13414 1.13892 1.15212 1.16310 1.16452 1.18060 1.19688 1.19843 1.21277 1.21707 1.23709 1.24725 1.24885 1.26424 1.26701 1.27643 1.29663 1.30708 1.32105 1.33629 1.34411 1.35948 1.36178 1.36973 1.38624 1.40412 1.40950 1.42573 1.44623 1.45072 1.45858 1.46810 1.47193 1.48525 1.48803 1.49397 1.50290 1.50880 1.51919 1.52254 1.52882 1.53912 1.54083 1.54696 1.55531 1.56188 1.56886 1.57205 1.57778 1.58012 1.58504 1.58675 1.59732 1.60203 1.60706 1.60934 1.61665 1.62348 1.62616 1.63030 1.63610 1.64493 1.65757 1.66169 1.66784 1.67357 1.67624 1.69226 1.69343 1.69880 1.70414 1.71262 1.72371 1.73760 1.74173 1.75044 1.75738 1.76726 1.77495 1.77626 1.78195 1.79478 1.80309 1.80907 1.81510 1.82633 1.83276 1.83662 1.84395 1.84793 1.85782 1.86271 1.87588 1.87642 1.89050 1.89264 1.89521 1.90498 1.91061 1.91948 1.92346 1.93413 1.94162 1.95008 1.95457 1.95879 1.96426 1.97252 1.97637 1.97833 1.98675 2.00021 2.00180 2.01647 2.02403 2.02746 2.05091 2.05648 2.07952 2.08216 2.09289 2.10036 2.11764 2.12567 2.13832 2.14007 2.15638 2.16526 2.19175 2.19288 2.20482 2.22652 2.23858 2.24695 2.25243 2.25798 2.26795 2.27760 2.28838 2.29310 2.31592 2.34371 2.34952 2.37124 2.38390 2.39318 2.40837 2.41652 2.42997 2.43439 2.44725 2.45561 2.46742 2.47509 2.48631 2.48914 2.50559 2.51633 2.52596 2.54329 2.55013 2.55838 2.56870 2.58344 2.59200 2.60180 2.60640 2.60771 2.62075 2.62384 2.62796 2.63092 2.64603 2.64854 2.66417 2.66973 2.68914 2.69758 2.71609 2.72372 2.72826 2.73949 2.74394 2.74807 2.75192 2.75976 2.76885 2.77460 2.78603 2.79125 2.79843 2.80473 2.80535 2.81083 2.81546 2.82967 2.83591 2.84270 2.85285 2.85919 2.86767 2.88224 2.88627 2.89519 2.90364 2.91151 2.91856 2.91989 2.94093 2.94593 2.95296 2.95981 2.96825 2.97283 2.99139 3.00535 3.01643 3.02545 3.04136 3.04644 3.05769 3.06587 3.07708 3.10409 3.11373 3.13302 3.13978 3.16544 3.16845 3.20606 3.22075 3.23028 3.23538 3.25956 3.26871 3.28787 3.29739 3.32394 3.35143 3.36083 3.38815 3.39893 3.42359 3.44346 3.45848 3.48793 3.49181 3.55495 3.56451 3.59130 3.60121 3.60791 3.64453 3.67757 3.70791 3.72762 3.73721 3.78916 3.79947 3.82081 3.82946 3.83609 3.84417 3.86142 3.87995 3.88362 3.90466 3.94917 4.00733 4.02686 4.04165 4.05757 4.09249 4.12632 4.13263 4.15280 4.16662 4.17338 4.20558 4.24442 4.32812 4.34573 4.35209 4.38368 4.85354 4.86178 4.90586 5.03782 5.09848 5.10887 5.20058 5.23175 5.32319 5.43873 5.63868 5.84328 5.89222 23.64891 23.67484 23.83769 23.85975 23.89157 23.93588 23.94267 23.95336 23.97646 23.98872 24.00624 24.01888 24.03111 24.03677 24.08517 24.10353 24.10630 24.11493 24.18867 24.20027 35.64502 49.92539 50.03246 50.05815 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 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.143675 -0.309126 -0.353434 0.450759 0.176136 0.232071 0.303111 0.000379 0.028695 -0.770025 -0.557691 -0.031981 -0.412683 -0.319777 1.046349 -0.644191 -0.693813 -0.209926 -0.449357 -0.260896 -0.296708 -0.410337 -0.176396 -0.278501 0.234056 0.212994 0.189396 0.196077 0.172744 0.173301 0.146253 0.153360 0.183437 0.159202 0.199399 0.178183 0.196132 0.180371 0.156479 0.162032 0.153649 0.157983 0.156762 0.156062 0.188855 0.189301 0.184986 -0.00000 -2.37489121e+00 2.14376324e-01 -1.07034482e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.0364 0.5449 -2.7205 6.6435 -153.8645 -131.2442 -141.9915 14.8679 -6.6533 -7.7302 -11.4978 11.1225 0.3753 14.8679 -6.6533 -7.7302 -84.0595 0.4216 -15.1109 16.8400 40.7346 -29.2097 -3.3215 -7.2309 -12.0514 12.0906 -4072.6373 -3678.4690 -1367.7568 272.2949 20.2764 66.7830 -159.9037 -43.6185 -30.0555 -1201.1378 -858.3830 -896.7327 -53.1952 0.0747 14.8328 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1056.805037 2.775E-9 6.658E-6 -13.9661803,11.6597571,2.3064232,-0.2300578,-2.0696348,-8.8293157 C01 [X(C20H23N1O3)] -2.203466 -1.0034072 -0.9846904 0.000020576 0.000022736 0.000004806 0.000012518 0.000006888 0.000005407 0.000020548 0.000009564 0.000006179 0.000000865 0.000000673 0.000004607 0.000008010 -0.000000721 0.000001456 -0.000001943 0.000008726 -0.000012048 0.000007656 0.000003705 0.000006879 -0.000009072 -0.000009615 -0.000001410 -0.000022885 -0.000000541 -0.000001860 0.000000499 -0.000001252 -0.000001461 0.000002318 -0.000003665 0.000002593 -0.000030539 -0.000001787 -0.000004201 -0.000002245 -0.000008115 -0.000000583 0.000006420 0.000002230 0.000003373 0.000001692 0.000006555 -0.000003279 -0.000003213 0.000002832 -0.000001403 0.000007816 -0.000004139 0.000007751 0.000000330 0.000001862 -0.000009930 -0.000000237 -0.000007309 0.000005424 -0.000010233 -0.000004637 -0.000005586 -0.000008435 0.000001556 -0.000004393 0.000000151 -0.000009480 0.000001845 0.000004440 0.000004090 -0.000002891 -0.000015452 -0.000026719 0.000004695 0.000002926 0.000001757 0.000001537 -0.000004522 0.000000800 0.000000457 -0.000000951 -0.000001562 -0.000003496 -0.000001856 0.000002921 0.000003246 0.000000264 0.000002407 0.000002598 0.000000769 0.000003445 0.000003797 0.000003705 0.000000573 -0.000003620 0.000001585 -0.000001754 -0.000002974 0.000004922 0.000001693 0.000000883 0.000003412 -0.000003068 -0.000002017 0.000002997 -0.000003156 -0.000000543 -0.000002582 -0.000000673 -0.000000146 -0.000002999 -0.000000746 -0.000002241 -0.000000987 0.000000384 -0.000001406 0.000003510 -0.000001471 -0.000004402 -0.000002274 -0.000001279 0.000001298 0.000000509 -0.000002286 -0.000003209 -0.000001890 -0.000000618 -0.000000737 -0.000000653 -0.000001441 -0.000005012 -0.000001101 -0.000001524 -0.000002787 0.000000960 0.000004556 0.000006130 0.000000704 0.000001992 0.000002209 0.000003965 0.000005611 0.000004466 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9149,1.4752,-1.0932;1.7535,.8344,1.7484;3.9824,.751,-.5888;.8237,-.6353,.3022;2.1173,-.7907,-.397;-.2417,-1.5387,-.0605;-.9619,-1.2987,-1.2486;-.5243,-2.6465,.7593;.7532,.2231,1.3591;-.612,.4855,1.9824;3.0622,-1.7656,.301;2.7867,.5606,-.665;-1.9698,-2.1966,-1.605;-1.5488,-3.5167,.3649;-1.4593,1.3517,1.0684;-.6827,-.0999,-2.116;.1883,-2.9208,2.0617;-2.2632,-3.2995,-.8063;-.9943,2.6055,.652;-2.696,.9011,.6;-1.7503,3.389,-.2172;-3.4554,1.6845,-.2693;-2.9838,2.9297,-.6827;2.4289,2.8026,-1.3385;1.8766,-1.1851,-1.388;-.42,.9969,2.9272;-1.1352,-.4442,2.2017;3.3259,-1.4081,1.2974;2.5843,-2.7431,.384;3.9777,-1.8795,-.2819;-2.5385,-2.0179,-2.5115;-1.7794,-4.373,.9907;.2229,-.2423,-2.7152;-1.512,.0718,-2.8045;-.5303,.7987,-1.5198;1.0698,-2.3012,2.2108;-.4868,-2.7462,2.9065;.4994,-3.9678,2.1113;-3.0528,-3.9848,-1.0959;-.0303,2.9614,1.0002;-3.0596,-.0745,.9041;-1.3753,4.3565,-.5338;-4.4109,1.3172,-.6282;-3.5712,3.5377,-1.3623;2.8567,3.2124,-.4219;1.569,3.3904,-1.6532;3.184,2.7809,-2.1261; Gaussian 16 GINC-CIBELES2-300 APULGAR Optimization benalaxyl CONF27 octanol EM64L-G16RevC.01 135 C1[X(C20H23NO3)] 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 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9149,1.4752,-1.0932;1.7535,.8344,1.7484;3.9824,.751,-.5888;.8237,-.6353,.3022;2.1173,-.7907,-.397;-.2417,-1.5387,-.0605;-.9619,-1.2987,-1.2486;-.5243,-2.6465,.7593;.7532,.2231,1.3591;-.612,.4855,1.9824;3.0622,-1.7656,.301;2.7867,.5606,-.665;-1.9698,-2.1966,-1.605;-1.5488,-3.5167,.3649;-1.4593,1.3517,1.0684;-.6827,-.0999,-2.116;.1883,-2.9208,2.0617;-2.2632,-3.2995,-.8063;-.9943,2.6055,.652;-2.696,.9011,.6;-1.7503,3.389,-.2172;-3.4554,1.6845,-.2693;-2.9838,2.9297,-.6827;2.4289,2.8026,-1.3385;1.8766,-1.1851,-1.388;-.42,.9969,2.9272;-1.1352,-.4442,2.2017;3.3259,-1.4081,1.2974;2.5843,-2.7431,.384;3.9777,-1.8795,-.2819;-2.5385,-2.0179,-2.5115;-1.7794,-4.373,.9907;.2229,-.2423,-2.7152;-1.512,.0718,-2.8045;-.5303,.7987,-1.5198;1.0698,-2.3012,2.2108;-.4868,-2.7462,2.9065;.4994,-3.9678,2.1113;-3.0528,-3.9848,-1.0959;-.0303,2.9614,1.0002;-3.0596,-.0745,.9041;-1.3753,4.3565,-.5338;-4.4109,1.3172,-.6282;-3.5712,3.5377,-1.3623;2.8567,3.2124,-.4219;1.569,3.3904,-1.6532;3.184,2.7809,-2.1261; Optimization benalaxyl CONF27 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/group_A/A1/benalaxyl/octanol/CONF27/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 1 1 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 13 13 14 14 15 15 16 16 16 17 17 17 18 19 19 20 20 21 21 22 22 23 24 24 24 12 24 9 12 5 6 9 11 12 25 7 8 13 16 14 17 10 15 26 27 28 29 30 18 31 18 32 19 20 33 34 35 36 37 38 39 21 40 22 41 23 42 23 43 44 45 46 47 1.3341 1.4444 1.2352 1.2132 1.4787 1.4432 1.3634 1.5266 1.5316 1.0934 1.41 1.4068 1.396 1.5058 1.4009 1.5097 1.5235 1.5178 1.0913 1.0891 1.0909 1.0912 1.0913 1.393 1.0849 1.389 1.0853 1.4006 1.3971 1.0951 1.0914 1.0892 1.0878 1.0953 1.0934 1.0848 1.3932 1.085 1.395 1.0846 1.3961 1.0848 1.3942 1.0848 1.0847 1.0914 1.0881 1.0913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 5 5 6 4 4 4 11 11 12 4 4 7 6 6 13 6 6 14 2 2 4 9 9 9 15 15 26 5 5 5 28 28 29 1 1 3 7 7 18 8 8 18 10 10 19 7 7 7 33 33 34 8 8 8 36 36 37 13 13 14 15 15 21 15 15 22 19 19 23 20 20 23 21 21 22 1 1 1 45 45 46 1 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 24 6 9 9 11 12 25 12 25 25 7 8 8 13 16 16 14 17 17 4 10 10 15 26 27 26 27 27 28 29 30 29 30 30 3 5 5 18 31 31 18 32 32 19 20 20 33 34 35 34 35 35 36 37 38 37 38 38 14 39 39 21 40 40 22 41 41 23 42 42 23 43 43 22 44 44 45 46 47 46 47 47 116.8692 117.4675 118.5535 123.4176 113.0985 111.8633 105.8973 111.8978 108.6801 104.8263 118.8376 119.6511 121.5019 118.3175 121.7506 119.9257 118.1642 123.4351 118.3711 120.9301 120.7581 118.1637 110.6217 106.1011 111.456 110.6189 109.8879 108.0688 110.9748 109.6212 109.9789 109.2666 108.6161 108.3318 123.826 112.048 123.931 120.9953 119.0621 119.9363 121.0912 118.8914 120.0173 120.3017 120.7982 118.8784 111.4099 110.3482 111.5599 107.6764 106.9197 108.7712 113.4074 110.21 110.325 107.6351 107.9774 107.0424 119.9282 120.0271 120.0437 120.5832 119.5521 119.8595 120.6376 119.5259 119.8292 120.1618 119.7385 120.0995 120.1506 119.7033 120.1445 119.588 120.1966 120.2154 109.9988 105.3313 110.5191 110.4745 110.017 110.4136 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 24 24 12 12 12 6 6 6 9 9 9 5 5 9 9 5 5 6 6 4 4 4 12 12 12 25 25 25 4 4 11 11 25 25 4 4 8 8 4 4 7 7 6 6 16 16 6 6 6 13 13 13 6 6 17 17 6 6 6 14 14 14 2 2 2 4 4 4 9 9 26 26 27 27 7 7 31 31 8 8 32 32 10 10 20 20 10 10 19 19 15 15 40 40 15 15 41 41 19 19 42 42 20 20 43 43 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 12 12 24 24 24 5 5 5 5 5 5 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 7 7 7 7 8 8 8 8 13 13 13 13 16 16 16 16 16 16 14 14 14 14 17 17 17 17 17 17 10 10 10 10 10 10 15 15 15 15 15 15 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 3 5 45 46 47 11 12 25 11 12 25 7 8 7 8 2 10 2 10 28 29 30 28 29 30 28 29 30 1 3 1 3 1 3 13 16 13 16 14 17 14 17 18 31 18 31 33 34 35 33 34 35 18 32 18 32 36 37 38 36 37 38 15 26 27 15 26 27 19 20 19 20 19 20 14 39 14 39 13 39 13 39 21 40 21 40 22 41 22 41 23 42 23 42 23 43 23 43 22 44 22 44 21 44 21 44 -6.7839 178.1226 -59.7077 -178.7694 61.9708 -89.3783 143.1755 29.537 82.3273 -45.1189 -158.7574 -78.4063 100.4923 110.3256 -70.7758 -1.7846 173.8239 169.3943 -14.9972 -62.5994 58.1866 177.1923 64.8286 -174.3854 -55.3796 -179.8927 -59.1067 59.8991 -42.7436 142.1689 -170.8317 14.0809 71.5567 -103.5308 178.5457 -2.3632 -0.3316 178.7595 -178.8465 3.1691 0.0218 -177.9626 0.284 179.375 -178.8242 0.2668 77.1876 -163.2567 -42.2216 -103.7356 15.8201 136.8552 0.347 -179.7582 178.4354 -1.6699 -11.5529 109.1868 -132.8179 170.4666 -68.7937 49.2017 102.88 -17.1361 -134.543 -72.7363 167.2476 49.8407 -56.7837 121.504 60.4864 -121.2259 179.7294 -1.983 0.073 179.7196 -179.0101 0.6365 -0.3981 179.9554 179.7083 0.0618 178.1701 -1.0 -0.1502 -179.3202 -178.2248 0.7836 0.0868 179.0952 0.0153 -179.7786 179.1829 -0.6111 0.1116 179.6436 -178.8937 0.6382 0.1839 -179.7757 179.9771 0.0175 -0.2469 179.7126 -179.7768 0.1828 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00135 0.00346 0.00362 0.00403 0.00548 0.00777 0.01412 0.01424 0.01703 0.01719 0.01728 0.01795 0.01838 0.01931 0.01954 0.02064 0.02139 0.02253 0.02367 0.02401 0.02442 0.02479 0.02645 0.02762 0.02870 0.02903 0.03113 0.03416 0.04263 0.04402 0.04541 0.04711 0.04969 0.05383 0.05559 0.05648 0.05724 0.05815 0.05860 0.06489 0.06843 0.07964 0.08224 0.08390 0.09659 0.10815 0.11086 0.11470 0.11948 0.11984 0.12121 0.12177 0.12270 0.12334 0.12360 0.12615 0.12617 0.12741 0.14288 0.14565 0.14878 0.14952 0.15017 0.15476 0.18378 0.18503 0.18634 0.18772 0.18867 0.19079 0.19261 0.19321 0.19374 0.19436 0.19773 0.20355 0.20616 0.21821 0.22601 0.23248 0.23403 0.24034 0.24660 0.26238 0.26779 0.27867 0.28647 0.30154 0.30610 0.31008 0.31687 0.32868 0.32921 0.33022 0.33369 0.33587 0.33647 0.33803 0.33835 0.33868 0.33957 0.34297 0.34439 0.34529 0.34667 0.34844 0.35129 0.35183 0.35285 0.35431 0.35472 0.35566 0.35590 0.35606 0.35705 0.35902 0.36199 0.37561 0.39687 0.40835 0.41507 0.44128 0.45011 0.45502 0.46088 0.46106 0.46139 0.47494 0.50214 0.50697 0.57868 0.60442 0.74169 0.81868 Angle between quadratic step and forces= 83.87 degrees. 1 2 0.00039891 0.00000013 0.00000012 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 2.52114 2.72952 2.33425 2.29263 2.79425 2.72730 2.57646 2.88480 2.89431 2.06632 2.66444 2.65843 2.63813 2.84551 2.64727 2.85300 2.87905 2.86822 2.06225 2.05819 2.06152 2.06207 2.06235 2.63241 2.05022 2.62482 2.05096 2.64671 2.64016 2.06953 2.06241 2.05823 2.05562 2.06985 2.06624 2.05006 2.63272 2.05042 2.63616 2.04966 2.63832 2.05003 2.63469 2.04997 2.04972 2.06237 2.05624 2.06227 2.03975 2.05019 2.06915 2.15404 1.97394 1.95238 1.84826 1.95299 1.89683 1.82956 2.07411 2.08831 2.12061 2.06503 2.12495 2.09310 2.06235 2.15435 2.06597 2.11063 2.10763 2.06235 1.93071 1.85181 1.94527 1.93066 1.91791 1.88616 1.93688 1.91325 1.91949 1.90706 1.89571 1.89075 2.16117 1.95561 2.16300 2.11177 2.07803 2.09328 2.11344 2.07505 2.09470 2.09966 2.10833 2.07482 1.94447 1.92594 1.94709 1.87931 1.86610 1.89842 1.97933 1.92353 1.92553 1.87859 1.88456 1.86824 2.09314 2.09487 2.09516 2.10457 2.08658 2.09194 2.10552 2.08612 2.09141 2.09722 2.08983 2.09613 2.09702 2.08922 2.09692 2.08720 2.09783 2.09815 1.91984 1.83838 1.92892 1.92814 1.92016 1.92708 -0.11840 3.10883 -1.04210 -3.12011 1.08159 -1.55995 2.49888 0.51552 1.43688 -0.78747 -2.77084 -1.36845 1.75392 1.92555 -1.23527 -0.03115 3.03380 2.95649 -0.26175 -1.09257 1.01555 3.09259 1.13147 -3.04360 -0.96656 -3.13972 -1.03161 1.04544 -0.74602 2.48132 -2.98158 0.24576 1.24890 -1.80695 3.11621 -0.04125 -0.00579 3.11994 -3.12146 0.05531 0.00038 -3.10603 0.00496 3.13069 -3.12107 0.00466 1.34718 -2.84937 -0.73691 -1.81053 0.27611 2.38857 0.00606 -3.13737 3.11428 -0.02914 -0.20164 1.90567 -2.31811 2.97520 -1.20068 0.85873 1.79560 -0.29908 -2.34822 -1.26949 2.91902 0.86988 -0.99106 2.12064 1.05569 -2.11579 3.13687 -0.03461 0.00127 3.13670 -3.12432 0.01111 -0.00695 3.14081 3.13650 0.00108 3.10965 -0.01745 -0.00262 -3.12973 -3.11061 0.01368 0.00152 3.12580 0.00027 -3.13773 3.12733 -0.01067 0.00195 3.13537 -3.12228 0.01114 0.00321 -3.13768 3.14119 0.00031 -0.00431 3.13658 -3.13770 0.00319 -0.00001 -0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 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 0.00001 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 0.00000 -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 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 0.00001 -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 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 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3.11438 -0.02906 -0.20049 1.90685 -2.31695 2.97627 -1.19958 0.85981 1.79568 -0.29900 -2.34813 -1.26952 2.91898 0.86985 -0.99110 2.12063 1.05567 -2.11578 3.13686 -0.03459 0.00126 3.13669 -3.12432 0.01111 -0.00694 3.14082 3.13652 0.00109 3.10969 -0.01741 -0.00261 -3.12971 -3.11064 0.01363 0.00151 3.12578 0.00026 -3.13772 3.12732 -0.01066 0.00195 3.13537 -3.12227 0.01115 0.00321 -3.13768 3.14117 0.00029 -0.00430 3.13658 -3.13769 0.00320 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.002251 0.000399 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.864209e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 690 A 666 A 666 1048 690 87 87 2207.4143824072 47 47 47 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 -0.0635649697 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.917327 0.000000 2.248071 3.230704 0.000000 2.755363 2.261836 3.562743 0.000000 2.379036 2.715871 2.427367 1.478655 0.000000 3.847207 3.589515 4.833775 1.443224 2.497586 0.000000 3.999327 4.572259 5.392908 2.456391 3.234998 1.409961 0.000000 5.135109 4.275867 5.802652 2.463896 3.429186 1.406783 2.457621 0.000000 2.988468 1.235231 3.808012 1.363401 2.443869 2.471663 3.472438 3.197805 0.000000 4.101662 2.402458 5.271647 2.478068 3.839225 2.899731 3.707546 3.363506 1.523528 0.000000 3.709821 3.250773 2.823428 2.507580 1.526572 3.331335 4.337373 3.721392 3.225766 4.625365 0.000000 1.334132 2.639463 1.213209 2.493785 1.531605 3.734152 4.224906 4.824591 2.888949 4.308768 2.533819 0.000000 5.369763 5.856143 6.719346 3.725403 4.487772 2.409218 1.396041 2.807428 4.696297 4.680511 5.398043 5.577596 0.000000 6.248369 5.634831 7.051036 3.732983 4.631647 2.408704 2.804930 1.400875 4.502627 4.417278 4.932666 6.039998 2.408420 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4.829058 4.819169 4.947280 4.004115 2.320623 5.812580 5.105062 5.204673 4.629841 4.764508 3.289277 5.899607 0.000000 4.079366 5.654445 5.963144 3.950580 4.439755 3.425877 2.145079 4.589657 4.742286 4.888325 5.826032 4.826459 2.606520 4.787888 4.079247 1.091381 5.960385 3.990354 4.316743 3.698677 4.213612 3.578352 3.851732 5.013617 3.881850 5.907659 5.046810 6.513057 5.905008 6.348839 2.346579 5.850704 1.765302 0.000000 2.572622 3.987195 4.608018 2.685103 3.285835 2.770660 2.158472 4.130835 3.204217 3.517194 4.774599 3.433620 3.324347 4.817957 2.804994 1.089168 5.213297 4.506421 2.862910 3.032277 3.145609 3.302191 3.355854 3.578384 3.121902 4.452831 3.969983 5.260854 5.086193 5.387729 3.598556 5.882971 1.754968 1.772688 0.000000 5.088363 3.242404 5.063272 2.545259 3.190575 2.731392 4.135342 2.183447 2.682796 3.262870 2.811343 4.405425 4.879613 3.426683 4.587509 5.161264 1.087787 4.605322 5.546693 5.199112 6.799022 6.520258 7.222663 6.363392 3.853362 3.689169 2.882819 2.592650 2.413732 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7.383943 2.477323 2.475079 5.230545 4.663630 5.424472 5.546616 4.912988 4.785792 0.000000 3.220974 2.874994 4.849024 3.762087 4.543431 4.628305 4.906512 5.634750 2.870764 2.726369 5.691814 4.058603 6.095390 6.684009 2.153600 4.416851 5.981190 6.888319 1.085038 3.392852 2.150227 3.869538 3.399513 3.397372 5.151111 2.779330 3.776582 5.517675 6.305299 6.414262 6.589137 7.540076 4.912461 5.002086 3.358252 5.510957 6.034787 7.037690 7.859981 0.000000 5.579933 4.970340 7.245692 3.969489 5.385719 3.318817 3.245434 3.614305 3.851342 2.732632 6.379564 6.086394 3.462120 3.797629 2.149871 3.843354 4.470961 3.736333 3.392842 1.084633 3.868803 2.151206 3.398419 6.590127 5.554578 3.494024 2.350251 6.535057 6.264536 7.361252 3.964145 4.485859 4.888970 4.021184 3.610438 4.870040 4.215005 5.411172 4.392073 4.289853 0.000000 4.409037 5.234710 6.458169 5.518410 6.221746 6.021816 5.715111 7.171976 5.019832 4.679560 7.607066 5.634525 6.666578 7.926226 3.406288 4.779384 7.882867 7.712120 2.148764 3.869070 1.084828 3.396479 2.155265 4.187317 6.481810 4.917133 5.530556 7.660566 8.180701 8.222274 6.774708 8.870763 5.334888 4.851056 3.787309 7.604981 7.941806 8.933318 8.526825 2.471531 4.953602 0.000000 6.344786 6.624243 8.412512 5.663889 6.863986 5.085338 4.372994 5.722010 5.640447 4.683928 8.137177 7.237339 4.388612 5.704831 3.404641 4.256912 6.807978 5.094947 3.869322 2.150001 3.397055 1.084799 2.153990 7.035131 6.809698 5.354530 4.673475 8.425728 8.151248 8.983763 4.263289 6.474871 5.315952 3.832857 4.015336 7.154804 6.663613 7.716661 5.493148 4.954295 2.472061 4.296612 0.000000 5.867157 6.733214 8.088401 6.284955 7.212923 6.208893 5.496536 7.213089 6.090452 5.409264 8.654092 7.054965 5.958661 7.539137 3.891919 4.705753 8.220062 6.983386 3.400999 3.401237 2.156162 2.154631 1.084667 6.045009 7.210059 5.897950 5.872974 8.894083 8.965925 9.354160 5.766456 8.445470 5.523939 4.281688 4.095627 8.270365 8.198961 9.217801 7.545064 4.295559 4.294946 2.485735 2.484845 0.000000 2.087004 3.403272 2.711807 4.411666 4.070898 5.683706 5.967894 6.866833 4.066115 5.024820 5.034443 2.663867 7.345207 8.081409 4.930702 5.135090 7.134802 8.292587 4.043761 6.100815 4.614964 6.496169 5.853199 1.091358 4.607861 5.182923 6.015809 4.952303 6.015959 5.215774 7.799396 9.001514 4.912357 5.884328 4.301520 6.365870 7.600139 7.970567 9.336839 3.228060 6.896739 4.385343 7.513499 6.504506 0.000000 2.025189 4.258826 3.731555 4.537174 4.400041 5.487444 5.343897 6.829808 4.446539 5.139337 5.712539 3.235319 6.613632 7.842337 4.553500 4.179365 7.452402 7.756206 3.535574 5.428113 3.616609 5.483571 4.677853 1.088115 4.593556 5.537638 6.072673 5.900694 6.542239 5.954406 6.845304 8.858455 4.017047 4.672384 3.337928 6.897404 7.916717 8.334194 8.721566 3.127661 6.322133 3.294689 6.411549 5.150561 1.790482 0.000000 2.093388 4.565747 2.668587 4.810167 4.108924 5.887337 5.882269 7.178623 4.959580 6.046276 5.155182 2.687405 7.183833 8.262168 5.814419 4.821836 7.682479 8.269499 5.020556 6.748299 5.325471 6.980697 6.336166 1.091304 4.240622 6.458105 6.912740 5.411781 6.097051 5.074477 7.478157 9.248039 4.272529 5.463598 4.253467 7.007524 8.327587 8.408712 9.259179 4.487498 7.504454 5.079811 7.878299 6.840228 1.788117 1.789777 0.000000 C20H23NO3 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 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4264,.597,-.9175;1.874,-.2442,1.8208;3.932,-1.0297,-.5425;.4511,-.9561,.2131;1.5695,-1.5866,-.5205;-.8882,-1.2369,-.2455;-1.3743,-.5581,-1.3817;-1.6692,-2.1922,.43;.7241,-.2921,1.3722;-.4074,.4746,2.0454;1.9508,-2.9576,.0321;2.7809,-.6552,-.6237;-2.6598,-.8605,-1.8342;-2.9557,-2.4582,-.0564;-.7406,1.7319,1.2632;-.5537,.4852,-2.0927;-1.2101,-2.9119,1.6753;-3.4475,-1.8042,-1.1788;.2512,2.6862,1.0034;-2.0271,1.9417,.7604;-.039,3.824,.2537;-2.3202,3.0809,.0106;-1.3266,4.0244,-.2474;3.4872,1.5738,-.9989;1.2216,-1.7083,-1.5499;-.0491,.7273,3.0447;-1.2985,-.1425,2.152;2.3027,-2.8795,1.0617;1.0849,-3.6207,-.0033;2.7444,-3.3967,-.5749;-3.0499,-.338,-2.7013;-3.5699,-3.1902,.4581;.219,.0274,-2.7194;-1.1894,1.0915,-2.7404;-.0434,1.1413,-1.3888;-.1523,-2.7746,1.8886;-1.7729,-2.5583,2.5459;-1.3997,-3.985,1.5854;-4.4461,-2.0238,-1.5413;1.2568,2.5288,1.3792;-2.7994,1.2023,.9427;.7405,4.5525,.0577;-3.3229,3.2258,-.3774;-1.5523,4.9082,-.8342;4.0126,1.6347,-.0443;2.9931,2.5172,-1.2222;4.1872,1.3131,-1.7945; 0.2867571 0.2720909 0.1842810 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= 666 RedAO= T EigKep= 1.40D-06 NBF= 666 NBsUse= 663 1.00D-06 EigRej= 8.40D-07 NBFU= 663 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= 690 690 690 690 690 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1056.80503699154 -1056.80503699 1 1.052194438051e+03 -6.876047159860e+03 2.559696078298e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245756294 LenY= 4245279504 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14525 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= 840000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 5.01D-14 1.00D-09 XBig12= 2.78D+02 4.67D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 5.01D-14 1.00D-09 XBig12= 4.69D+01 1.07D+00. 141 vectors produced by pass 2 Test12= 5.01D-14 1.00D-09 XBig12= 3.00D-01 3.69D-02. 141 vectors produced by pass 3 Test12= 5.01D-14 1.00D-09 XBig12= 1.02D-03 2.19D-03. 141 vectors produced by pass 4 Test12= 5.01D-14 1.00D-09 XBig12= 1.80D-06 8.39D-05. 120 vectors produced by pass 5 Test12= 5.01D-14 1.00D-09 XBig12= 2.55D-09 2.60D-06. 33 vectors produced by pass 6 Test12= 5.01D-14 1.00D-09 XBig12= 3.32D-12 1.82D-07. 3 vectors produced by pass 7 Test12= 5.01D-14 1.00D-09 XBig12= 4.74D-15 1.05D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 861 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 339.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.212 19.798 343.706 29.613 -46.000 299.160 417.335 22.480 365.302 38.882 -55.593 340.126 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT183701.500S 2022-07-12T21:07:18.000 -19.17176 -19.11920 -19.10274 -14.35588 -10.31102 -10.28408 -10.22987 -10.21769 -10.21622 -10.19164 -10.18917 -10.18851 -10.18099 -10.17624 -10.17470 -10.17434 -10.17348 -10.17309 -10.17277 -10.17203 -10.17121 -10.16335 -10.15966 -10.15690 -1.11694 -1.05328 -1.02837 -0.95557 -0.86327 -0.86149 -0.80031 -0.78867 -0.77780 -0.75526 -0.74817 -0.73126 -0.70979 -0.69625 -0.68117 -0.65013 -0.62541 -0.60892 -0.59399 -0.58290 -0.57759 -0.55319 -0.53135 -0.52103 -0.50834 -0.49671 -0.48652 -0.48220 -0.47417 -0.47161 -0.46044 -0.45037 -0.43794 -0.43496 -0.42947 -0.42664 -0.42577 -0.42059 -0.41355 -0.40984 -0.40557 -0.40410 -0.39774 -0.39440 -0.38065 -0.37741 -0.37279 -0.36875 -0.36127 -0.35797 -0.35152 -0.34899 -0.34636 -0.34358 -0.34087 -0.31368 -0.29720 -0.28109 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3.35143 3.36083 3.38815 3.39893 3.42359 3.44346 3.45848 3.48793 3.49181 3.55495 3.56451 3.59130 3.60121 3.60791 3.64453 3.67757 3.70791 3.72762 3.73721 3.78916 3.79947 3.82081 3.82946 3.83609 3.84417 3.86142 3.87995 3.88362 3.90466 3.94917 4.00733 4.02686 4.04165 4.05757 4.09249 4.12632 4.13263 4.15280 4.16662 4.17338 4.20558 4.24442 4.32812 4.34573 4.35209 4.38368 4.85354 4.86178 4.90586 5.03782 5.09848 5.10887 5.20058 5.23175 5.32319 5.43873 5.63868 5.84328 5.89222 23.64891 23.67484 23.83769 23.85975 23.89157 23.93588 23.94267 23.95336 23.97646 23.98872 24.00624 24.01888 24.03111 24.03677 24.08517 24.10353 24.10630 24.11492 24.18867 24.20027 35.64502 49.92539 50.03246 50.05815 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 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.143675 -0.309126 -0.353434 0.450760 0.176136 0.232071 0.303111 0.000379 0.028696 -0.770025 -0.557691 -0.031981 -0.412683 -0.319777 1.046349 -0.644191 -0.693813 -0.209926 -0.449357 -0.260897 -0.296708 -0.410336 -0.176396 -0.278501 0.234056 0.212994 0.189396 0.196077 0.172744 0.173301 0.146253 0.153360 0.183437 0.159202 0.199399 0.178183 0.196132 0.180371 0.156479 0.162032 0.153649 0.157983 0.156762 0.156062 0.188855 0.189301 0.184986 -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 O O O N C C C C C C C C C C C C C C C C C C C C -0.143675 -0.309126 -0.353434 0.450760 0.410192 0.232071 0.303111 0.000379 0.028696 -0.367635 -0.015569 -0.031981 -0.266430 -0.166417 1.046349 -0.102153 -0.139126 -0.053447 -0.287325 -0.107247 -0.138725 -0.253575 -0.020334 0.284642 -0.00000 -2.37489181e+00 2.14376344e-01 -1.07034519e+00 3.74211538e+02 1.97983964e+01 3.43706401e+02 2.96134600e+01 -4.59995695e+01 2.99159664e+02 -5.1100 -0.0008 -0.0005 0.0009 7.1128 10.6583 28.7023 43.0867 56.5284 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.3392 43.0358 56.5136 63.4391 65.1452 75.0625 84.0695 100.1568 104.8678 129.7163 144.6944 157.0831 163.6261 177.5001 182.5706 205.9311 222.9882 232.2223 258.3158 270.4973 300.4560 311.2207 332.2610 361.6882 369.7063 410.3117 415.7987 423.6836 472.4271 476.0660 492.9019 511.8507 532.6370 538.8173 546.7532 581.6444 588.6114 619.7122 634.2529 685.7541 711.1238 733.6808 759.2144 768.8949 774.2606 786.7468 797.5887 853.5529 861.6032 866.1079 911.5526 928.5785 932.4457 936.4043 966.3330 982.9287 994.6810 995.6655 1006.7919 1009.7015 1012.2296 1016.3579 1045.7505 1049.5631 1056.0251 1063.2410 1078.8691 1104.4899 1119.1347 1130.8612 1134.1028 1170.5062 1180.6727 1190.3569 1194.8423 1204.4095 1209.9983 1213.7997 1238.6038 1249.5904 1277.0914 1279.8846 1309.6165 1313.7998 1329.3652 1346.3103 1350.3893 1365.8117 1407.5697 1411.8189 1418.0132 1437.1618 1453.4754 1472.1237 1472.6035 1476.3745 1478.2685 1479.5318 1481.1754 1482.8797 1484.6886 1487.6956 1494.1098 1497.9734 1502.7209 1522.8588 1619.3619 1622.0053 1622.5398 1636.2692 1649.3663 1731.9832 3029.3114 3031.8663 3049.1143 3049.8295 3065.6960 3073.8058 3078.1917 3092.5475 3120.7346 3127.7504 3129.0828 3129.4979 3136.7403 3145.7902 3157.1630 3158.5970 3159.1178 3164.0991 3165.5028 3172.2029 3178.4428 3181.4884 3187.3956 4.5370 3.6841 3.9466 2.4550 3.1991 2.8932 4.2163 2.6716 3.4540 4.0522 1.9634 1.5163 2.7323 1.4270 3.1848 3.6688 3.8187 2.7130 1.9325 3.9344 1.5385 3.9207 3.1570 2.8016 3.9172 4.1867 2.9102 4.6303 3.4761 2.9917 3.9650 4.4694 3.1165 4.8765 4.1356 4.6126 5.4235 3.9649 5.7835 4.2714 2.1578 2.1485 3.4803 4.3119 4.7586 1.2564 3.0273 3.6471 1.2617 3.5854 1.3113 2.4713 1.8837 2.1728 2.5731 4.1277 1.3773 1.3291 1.5388 1.5532 2.4459 5.7307 1.6767 2.2526 1.5733 1.5452 2.0099 1.6039 2.1687 2.2126 1.9475 1.2768 1.1101 1.1879 1.3938 1.2807 1.5081 2.2790 2.8454 5.4779 2.0601 2.2675 1.8508 5.1518 2.6838 2.6850 1.5877 1.3103 1.2418 1.2407 1.2502 2.1052 1.7431 1.1911 1.1311 1.1360 1.0485 1.2072 1.6510 1.0435 1.0934 1.0913 1.1176 1.7338 1.5772 2.1899 5.8803 6.1929 5.7809 5.9222 7.7814 11.2848 1.0449 1.0454 1.0301 1.0342 1.0828 1.0624 1.0976 1.0925 1.1027 1.1084 1.1019 1.1041 1.0995 1.0956 1.0869 1.0860 1.1065 1.0879 1.0913 1.0916 1.0950 1.0971 1.0986 0.0021 0.0040 0.0074 0.0058 0.0080 0.0096 0.0176 0.0158 0.0224 0.0402 0.0242 0.0220 0.0431 0.0265 0.0625 0.0917 0.1119 0.0862 0.0760 0.1696 0.0818 0.2237 0.2053 0.2159 0.3155 0.4153 0.2964 0.4897 0.4571 0.3995 0.5676 0.6899 0.5209 0.8341 0.7284 0.9194 1.1071 0.8971 1.3708 1.1835 0.6429 0.6814 1.1820 1.5019 1.6807 0.4582 1.1347 1.5655 0.5519 1.5847 0.6420 1.2555 0.9650 1.1225 1.4157 2.3496 0.8029 0.7763 0.9190 0.9329 1.4766 3.4878 1.0803 1.4620 1.0337 1.0292 1.3784 1.1528 1.6004 1.6672 1.4759 1.0307 0.9117 0.9917 1.1724 1.0946 1.3009 1.9783 2.5720 5.0396 1.9796 2.1885 1.8703 5.2392 2.7944 2.8673 1.7059 1.4401 1.4496 1.4570 1.4811 2.5618 2.1696 1.5208 1.4451 1.4589 1.3500 1.5570 2.1341 1.3519 1.4200 1.4231 1.4699 2.2922 2.0985 2.9923 9.0852 9.5996 8.9668 9.3420 12.4722 19.9448 5.6498 5.6619 5.6428 5.6676 5.9959 5.9143 6.1275 6.1561 6.3274 6.3885 6.3567 6.3708 6.3739 6.3879 6.3831 6.3839 6.5065 6.4174 6.4426 6.4722 6.5176 6.5429 6.5758 0.0210 0.9545 0.0430 1.0834 0.5367 1.0945 1.9686 4.2311 2.5872 8.6092 2.1197 0.2397 0.7019 0.8622 1.4885 2.2830 1.2077 0.4289 3.3904 3.6893 7.6981 0.0202 7.6612 29.9061 15.1065 4.1876 0.3929 2.8406 9.5326 7.1888 52.9847 0.7418 1.4460 11.9751 7.8116 6.7648 8.5203 14.2090 1.6800 9.5064 52.7377 75.5635 38.8697 6.7777 9.8625 72.9929 9.2975 4.0499 0.7727 23.5750 0.3504 3.5084 2.5327 5.0268 24.2739 33.0031 0.6979 0.1876 5.5887 2.3981 3.7900 0.6864 11.6501 13.8538 14.7358 5.5899 24.5999 2.8718 56.4015 63.7896 69.4912 1.3830 0.1303 5.1173 52.3977 5.8869 12.2712 2.2406 320.9926 43.3074 11.3491 18.6085 16.6451 14.1254 210.1346 78.9088 27.5054 20.9122 21.6473 14.2327 7.7216 143.7775 11.1602 10.5338 23.2625 6.9633 18.6533 22.9905 5.8708 19.8339 35.5663 26.0912 1.4625 29.6428 67.9925 26.6035 63.7275 32.3901 51.6717 171.9996 484.2980 676.7267 29.4719 26.1365 43.4224 12.5782 7.0136 14.1886 22.2928 26.8996 27.9598 21.9161 8.6270 24.3097 6.1973 12.8031 0.8864 2.1516 15.3286 0.4063 23.2577 16.4225 38.6348 25.8638 13.7701 -0.09 0.06 0.02 -0.06 -0.01 0.01 -0.04 0.10 -0.00 -0.04 -0.02 -0.00 -0.02 0.02 -0.01 -0.03 -0.06 -0.00 -0.04 -0.08 -0.01 -0.00 -0.07 0.01 -0.05 -0.02 0.00 -0.06 -0.01 -0.02 0.03 0.03 -0.04 -0.05 0.06 0.00 -0.03 -0.13 -0.01 0.01 -0.12 0.00 0.03 0.03 -0.01 -0.07 -0.06 -0.02 0.01 -0.02 0.03 -0.00 -0.15 -0.01 0.09 -0.01 0.06 0.07 0.09 -0.07 0.17 0.02 0.08 0.15 0.12 -0.06 0.20 0.09 0.02 -0.12 0.09 0.03 -0.02 0.03 -0.01 -0.10 -0.05 0.00 -0.09 0.02 -0.09 0.03 0.02 -0.04 0.05 -0.00 -0.05 0.04 0.06 -0.05 -0.05 -0.15 -0.02 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/benalaxyl/o #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 benalaxyl CONF27 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 690 A 666 A 666 1048 690 87 87 2207.4143824072 47 47 47 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 -0.0635649697 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.917327 0.000000 2.248071 3.230704 0.000000 2.755363 2.261836 3.562743 0.000000 2.379036 2.715871 2.427367 1.478655 0.000000 3.847207 3.589515 4.833775 1.443224 2.497586 0.000000 3.999327 4.572259 5.392908 2.456391 3.234998 1.409961 0.000000 5.135109 4.275867 5.802652 2.463896 3.429186 1.406783 2.457621 0.000000 2.988468 1.235231 3.808012 1.363401 2.443869 2.471663 3.472438 3.197805 0.000000 4.101662 2.402458 5.271647 2.478068 3.839225 2.899731 3.707546 3.363506 1.523528 0.000000 3.709821 3.250773 2.823428 2.507580 1.526572 3.331335 4.337373 3.721392 3.225766 4.625365 0.000000 1.334132 2.639463 1.213209 2.493785 1.531605 3.734152 4.224906 4.824591 2.888949 4.308768 2.533819 0.000000 5.369763 5.856143 6.719346 3.725403 4.487772 2.409218 1.396041 2.807428 4.696297 4.680511 5.398043 5.577596 0.000000 6.248369 5.634831 7.051036 3.732983 4.631647 2.408704 2.804930 1.400875 4.502627 4.417278 4.932666 6.039998 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AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4264,.597,-.9175;1.874,-.2442,1.8208;3.932,-1.0297,-.5425;.4511,-.9561,.2131;1.5695,-1.5866,-.5205;-.8882,-1.2369,-.2455;-1.3743,-.5581,-1.3817;-1.6692,-2.1922,.43;.7241,-.2921,1.3722;-.4074,.4746,2.0454;1.9508,-2.9576,.0321;2.7809,-.6552,-.6237;-2.6598,-.8605,-1.8342;-2.9557,-2.4582,-.0564;-.7406,1.7319,1.2632;-.5537,.4852,-2.0927;-1.2101,-2.9119,1.6753;-3.4475,-1.8042,-1.1788;.2512,2.6862,1.0034;-2.0271,1.9417,.7604;-.039,3.824,.2537;-2.3202,3.0809,.0106;-1.3266,4.0244,-.2474;3.4872,1.5738,-.9989;1.2216,-1.7083,-1.5499;-.0491,.7273,3.0447;-1.2985,-.1425,2.152;2.3027,-2.8795,1.0617;1.0849,-3.6207,-.0033;2.7444,-3.3967,-.5749;-3.0499,-.338,-2.7013;-3.5699,-3.1902,.4581;.219,.0274,-2.7194;-1.1894,1.0915,-2.7404;-.0434,1.1413,-1.3888;-.1523,-2.7746,1.8886;-1.7729,-2.5583,2.5459;-1.3997,-3.985,1.5854;-4.4461,-2.0238,-1.5413;1.2568,2.5288,1.3792;-2.7994,1.2023,.9427;.7405,4.5525,.0577;-3.3229,3.2258,-.3774;-1.5523,4.9082,-.8342;4.0126,1.6347,-.0443;2.9931,2.5172,-1.2222;4.1872,1.3131,-1.7945; 0.2867571 0.2720909 0.1842810 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= 666 RedAO= T EigKep= 1.40D-06 NBF= 666 NBsUse= 663 1.00D-06 EigRej= 8.40D-07 NBFU= 663 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= 690 690 690 690 690 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1056.80503699137 -1056.80503699 1 1.052194436607e+03 -6.876047158486e+03 2.559696078368e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245756294 LenY= 4245279504 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. PT1802.400S 2022-07-12T21:08:44.000 -19.17176 -19.11920 -19.10274 -14.35588 -10.31102 -10.28408 -10.22987 -10.21769 -10.21622 -10.19164 -10.18917 -10.18851 -10.18099 -10.17624 -10.17470 -10.17434 -10.17348 -10.17309 -10.17277 -10.17203 -10.17121 -10.16335 -10.15966 -10.15690 -1.11694 -1.05328 -1.02837 -0.95557 -0.86327 -0.86149 -0.80031 -0.78867 -0.77780 -0.75526 -0.74817 -0.73126 -0.70979 -0.69625 -0.68117 -0.65013 -0.62541 -0.60892 -0.59399 -0.58290 -0.57759 -0.55319 -0.53135 -0.52103 -0.50834 -0.49671 -0.48652 -0.48220 -0.47417 -0.47161 -0.46044 -0.45037 -0.43794 -0.43496 -0.42947 -0.42664 -0.42577 -0.42059 -0.41355 -0.40984 -0.40557 -0.40410 -0.39774 -0.39440 -0.38065 -0.37741 -0.37279 -0.36875 -0.36127 -0.35797 -0.35152 -0.34899 -0.34636 -0.34358 -0.34087 -0.31368 -0.29720 -0.28109 -0.26953 -0.26074 -0.25049 -0.24774 -0.24338 -0.02506 -0.02404 -0.01932 -0.01226 -0.00515 0.00327 0.01153 0.01334 0.01561 0.01905 0.02896 0.03332 0.03553 0.03868 0.04086 0.04743 0.05380 0.05499 0.05891 0.06035 0.06352 0.06849 0.07255 0.08032 0.08246 0.08541 0.08838 0.08883 0.09406 0.09824 0.10000 0.10303 0.10983 0.11178 0.11224 0.11741 0.12004 0.12409 0.12741 0.13147 0.13251 0.13834 0.14059 0.14385 0.14470 0.14901 0.14964 0.15495 0.15689 0.15785 0.16343 0.16597 0.16896 0.17077 0.17280 0.17565 0.17660 0.17975 0.18227 0.18602 0.18953 0.19078 0.19470 0.19759 0.19889 0.20182 0.20378 0.20687 0.20748 0.20940 0.21063 0.21474 0.21593 0.21921 0.21995 0.22120 0.22795 0.23034 0.23092 0.23436 0.23641 0.23777 0.24033 0.24194 0.24628 0.24766 0.24896 0.24974 0.25348 0.25778 0.25982 0.26521 0.26556 0.27050 0.27301 0.27644 0.27834 0.28124 0.28491 0.28669 0.29069 0.29619 0.29791 0.29980 0.30262 0.30602 0.30646 0.31173 0.31411 0.31638 0.32054 0.32662 0.32842 0.33231 0.33408 0.33743 0.33919 0.34144 0.34627 0.34790 0.35450 0.35624 0.35957 0.36558 0.36828 0.37055 0.37752 0.37792 0.38359 0.38559 0.39322 0.39855 0.40307 0.40837 0.41647 0.41751 0.42221 0.42919 0.44070 0.44839 0.45977 0.46528 0.46996 0.48264 0.48962 0.49500 0.50393 0.51390 0.52131 0.52651 0.53139 0.53402 0.54158 0.54661 0.55127 0.55496 0.56324 0.56605 0.56863 0.57104 0.57553 0.58116 0.58515 0.58983 0.59694 0.60292 0.60860 0.61223 0.61292 0.61989 0.62328 0.62975 0.63919 0.64220 0.65283 0.65730 0.66355 0.66511 0.66692 0.67487 0.67597 0.68471 0.68678 0.68879 0.69363 0.69883 0.70050 0.70426 0.71134 0.71587 0.71747 0.72511 0.73094 0.73239 0.73477 0.74106 0.74318 0.74766 0.75076 0.75149 0.76485 0.76660 0.77285 0.77607 0.77668 0.78012 0.78828 0.79185 0.79350 0.79759 0.80093 0.80642 0.81805 0.82617 0.83211 0.83643 0.84004 0.84710 0.84931 0.85610 0.86091 0.87094 0.87761 0.88824 0.89242 0.89701 0.90299 0.91839 0.92904 0.93582 0.94185 0.95361 0.96803 0.97479 0.98089 0.98702 0.99504 1.00708 1.01516 1.01730 1.01959 1.03108 1.04087 1.04694 1.05518 1.06414 1.07119 1.07567 1.08134 1.08949 1.09705 1.10459 1.10870 1.11203 1.12498 1.13414 1.13892 1.15212 1.16310 1.16452 1.18060 1.19688 1.19843 1.21277 1.21707 1.23709 1.24725 1.24885 1.26424 1.26701 1.27643 1.29663 1.30708 1.32105 1.33629 1.34411 1.35948 1.36178 1.36973 1.38624 1.40412 1.40950 1.42573 1.44623 1.45072 1.45858 1.46810 1.47193 1.48525 1.48803 1.49397 1.50290 1.50880 1.51919 1.52254 1.52882 1.53912 1.54083 1.54696 1.55531 1.56188 1.56886 1.57205 1.57778 1.58012 1.58504 1.58675 1.59732 1.60203 1.60706 1.60934 1.61665 1.62348 1.62616 1.63030 1.63610 1.64493 1.65757 1.66169 1.66784 1.67357 1.67624 1.69226 1.69343 1.69880 1.70414 1.71262 1.72371 1.73760 1.74173 1.75044 1.75738 1.76726 1.77495 1.77626 1.78195 1.79478 1.80309 1.80907 1.81510 1.82633 1.83276 1.83662 1.84395 1.84793 1.85782 1.86271 1.87588 1.87642 1.89050 1.89264 1.89521 1.90498 1.91061 1.91948 1.92346 1.93413 1.94162 1.95008 1.95457 1.95879 1.96426 1.97252 1.97637 1.97833 1.98675 2.00021 2.00180 2.01647 2.02403 2.02746 2.05091 2.05648 2.07952 2.08216 2.09289 2.10036 2.11764 2.12567 2.13832 2.14007 2.15638 2.16526 2.19175 2.19288 2.20482 2.22652 2.23858 2.24695 2.25243 2.25798 2.26795 2.27760 2.28838 2.29310 2.31592 2.34371 2.34952 2.37124 2.38390 2.39318 2.40837 2.41652 2.42997 2.43439 2.44725 2.45561 2.46742 2.47509 2.48631 2.48914 2.50559 2.51633 2.52596 2.54329 2.55013 2.55838 2.56870 2.58344 2.59200 2.60180 2.60640 2.60771 2.62075 2.62384 2.62796 2.63092 2.64603 2.64854 2.66417 2.66973 2.68914 2.69758 2.71609 2.72372 2.72826 2.73949 2.74394 2.74807 2.75192 2.75976 2.76885 2.77460 2.78603 2.79125 2.79843 2.80473 2.80535 2.81083 2.81546 2.82967 2.83591 2.84270 2.85285 2.85919 2.86767 2.88224 2.88627 2.89519 2.90364 2.91151 2.91856 2.91989 2.94093 2.94593 2.95296 2.95981 2.96825 2.97283 2.99139 3.00535 3.01643 3.02545 3.04136 3.04644 3.05769 3.06587 3.07708 3.10409 3.11373 3.13302 3.13978 3.16544 3.16845 3.20606 3.22075 3.23028 3.23538 3.25956 3.26871 3.28787 3.29739 3.32394 3.35143 3.36083 3.38815 3.39893 3.42359 3.44346 3.45848 3.48793 3.49181 3.55495 3.56451 3.59130 3.60121 3.60791 3.64453 3.67757 3.70791 3.72762 3.73721 3.78916 3.79947 3.82081 3.82946 3.83609 3.84417 3.86142 3.87995 3.88362 3.90466 3.94917 4.00733 4.02686 4.04165 4.05757 4.09249 4.12632 4.13263 4.15280 4.16662 4.17338 4.20558 4.24442 4.32812 4.34573 4.35209 4.38368 4.85354 4.86178 4.90586 5.03782 5.09848 5.10887 5.20058 5.23175 5.32319 5.43873 5.63868 5.84328 5.89222 23.64891 23.67484 23.83769 23.85975 23.89157 23.93588 23.94267 23.95336 23.97646 23.98872 24.00624 24.01888 24.03111 24.03677 24.08517 24.10353 24.10630 24.11493 24.18867 24.20027 35.64502 49.92539 50.03246 50.05815 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 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.143675 -0.309126 -0.353434 0.450759 0.176136 0.232071 0.303111 0.000379 0.028695 -0.770025 -0.557691 -0.031981 -0.412683 -0.319777 1.046349 -0.644191 -0.693813 -0.209926 -0.449357 -0.260896 -0.296708 -0.410337 -0.176396 -0.278501 0.234056 0.212994 0.189396 0.196077 0.172744 0.173301 0.146253 0.153360 0.183437 0.159202 0.199399 0.178183 0.196132 0.180371 0.156479 0.162032 0.153649 0.157983 0.156762 0.156062 0.188855 0.189301 0.184986 -0.00000 -6.0364 0.5449 -2.7205 6.6435 -153.8645 -131.2442 -141.9915 14.8679 -6.6533 -7.7302 -11.4978 11.1225 0.3753 14.8679 -6.6533 -7.7302 -84.0595 0.4216 -15.1109 16.8400 40.7346 -29.2096 -3.3215 -7.2309 -12.0514 12.0906 -4072.6372 -3678.4690 -1367.7568 272.2949 20.2764 66.7830 -159.9037 -43.6185 -30.0555 -1201.1378 -858.3830 -896.7327 -53.1952 0.0747 14.8328 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-300 APULGAR 2022-07-12T00:00:00.000 0 Wavefunction benalaxylCONF27 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1056.805037 RMSD=4.796e-09 Dipole=-2.2034654,-1.0034069,-0.9846901 Quadrupole=-13.9661797,11.6597587,2.306421,-0.2300553,-2.069633,-8.829315 PG=C01 [X(C20H23N1O3)] 0 1.914864056 1.4752010017 -1.0931532677 0 1.7534649977 0.8344252192 1.748352508 0 3.9824475341 0.7509665451 -0.5887655951 0 0.8237427381 -0.6353456058 0.3022226109 0 2.1173272682 -0.7906785459 -0.3970134776 0 -0.2417228716 -1.538729941 -0.0605085036 0 -0.9619373583 -1.2986862675 -1.2486419435 0 -0.524319707 -2.6464581102 0.7593181277 0 0.7532028499 0.2230605088 1.359117178 0 -0.6119703561 0.4855447441 1.9824476338 0 3.0621560146 -1.7655937548 0.3010270322 0 2.7866944881 0.5605991024 -0.6649894053 0 -1.9697616328 -2.1965911706 -1.6049933195 0 -1.5487666407 -3.5167396519 0.3648947577 0 -1.4593358482 1.3517118445 1.0684287663 0 -0.6826908944 -0.0999320612 -2.1160384371 0 0.1882594195 -2.9207590758 2.061743032 0 -2.2632066122 -3.2995284935 -0.80630304 0 -0.9942992038 2.60547139 0.6519510475 0 -2.6960397745 0.9010683696 0.6000126703 0 -1.7503174372 3.3890080903 -0.2172145756 0 -3.4553554403 1.6844889341 -0.2693029275 0 -2.9838274445 2.9297127109 -0.6827222556 0 2.4288676037 2.802572437 -1.3384672054 0 1.8766389096 -1.1851247215 -1.3880287718 0 -0.4200296346 0.9968835165 2.9272301248 0 -1.1352082138 -0.4441726442 2.2017400365 0 3.3258819952 -1.4080813252 1.2973788807 0 2.5842722647 -2.7430665263 0.3840300874 0 3.9777271027 -1.879526504 -0.2818852333 0 -2.5384531807 -2.0179089223 -2.511492171 0 -1.7793726232 -4.3729751996 0.990681016 0 0.2228838654 -0.2422804836 -2.7152183239 0 -1.511958176 0.0718051989 -2.8044677441 0 -0.5302770971 0.7987243157 -1.5198230057 0 1.0698196821 -2.301162978 2.2108461816 0 -0.4867823905 -2.7461616461 2.9064625258 0 0.4993721709 -3.9678029338 2.1112562565 0 -3.0527583147 -3.9848184922 -1.0959050868 0 -0.0302884437 2.9614209361 1.0002190996 0 -3.0595673358 -0.0745410215 0.9040911596 0 -1.3752901635 4.3564594852 -0.5338286995 0 -4.4108936014 1.3172036461 -0.6282434324 0 -3.5712286089 3.5376953029 -1.3622959442 0 2.8567208686 3.212430899 -0.4219415427 0 1.5690035502 3.3904429187 -1.653169099 0 3.1839612717 2.7808663743 -2.1260629035 Gaussian 16 12-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C20H23NO3)] 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 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9149,1.4752,-1.0932;1.7535,.8344,1.7484;3.9824,.751,-.5888;.8237,-.6353,.3022;2.1173,-.7907,-.397;-.2417,-1.5387,-.0605;-.9619,-1.2987,-1.2486;-.5243,-2.6465,.7593;.7532,.2231,1.3591;-.612,.4855,1.9824;3.0622,-1.7656,.301;2.7867,.5606,-.665;-1.9698,-2.1966,-1.605;-1.5488,-3.5167,.3649;-1.4593,1.3517,1.0684;-.6827,-.0999,-2.116;.1883,-2.9208,2.0617;-2.2632,-3.2995,-.8063;-.9943,2.6055,.652;-2.696,.9011,.6;-1.7503,3.389,-.2172;-3.4554,1.6845,-.2693;-2.9838,2.9297,-.6827;2.4289,2.8026,-1.3385;1.8766,-1.1851,-1.388;-.42,.9969,2.9272;-1.1352,-.4442,2.2017;3.3259,-1.4081,1.2974;2.5843,-2.7431,.384;3.9777,-1.8795,-.2819;-2.5385,-2.0179,-2.5115;-1.7794,-4.373,.9907;.2229,-.2423,-2.7152;-1.512,.0718,-2.8045;-.5303,.7987,-1.5198;1.0698,-2.3012,2.2108;-.4868,-2.7462,2.9065;.4994,-3.9678,2.1113;-3.0528,-3.9848,-1.0959;-.0303,2.9614,1.0002;-3.0596,-.0745,.9041;-1.3753,4.3565,-.5338;-4.4109,1.3172,-.6282;-3.5712,3.5377,-1.3623;2.8567,3.2124,-.4219;1.569,3.3904,-1.6532;3.184,2.7809,-2.1261; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/benalaxyl/o #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 benalaxyl CONF27 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 690 A 666 A 666 1048 690 87 87 2207.4143824072 47 47 47 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 -0.0635649697 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.917327 0.000000 2.248071 3.230704 0.000000 2.755363 2.261836 3.562743 0.000000 2.379036 2.715871 2.427367 1.478655 0.000000 3.847207 3.589515 4.833775 1.443224 2.497586 0.000000 3.999327 4.572259 5.392908 2.456391 3.234998 1.409961 0.000000 5.135109 4.275867 5.802652 2.463896 3.429186 1.406783 2.457621 0.000000 2.988468 1.235231 3.808012 1.363401 2.443869 2.471663 3.472438 3.197805 0.000000 4.101662 2.402458 5.271647 2.478068 3.839225 2.899731 3.707546 3.363506 1.523528 0.000000 3.709821 3.250773 2.823428 2.507580 1.526572 3.331335 4.337373 3.721392 3.225766 4.625365 0.000000 1.334132 2.639463 1.213209 2.493785 1.531605 3.734152 4.224906 4.824591 2.888949 4.308768 2.533819 0.000000 5.369763 5.856143 6.719346 3.725403 4.487772 2.409218 1.396041 2.807428 4.696297 4.680511 5.398043 5.577596 0.000000 6.248369 5.634831 7.051036 3.732983 4.631647 2.408704 2.804930 1.400875 4.502627 4.417278 4.932666 6.039998 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4.053978 2.648338 3.440463 2.158688 4.238975 5.066782 4.684092 4.184653 5.637915 1.091347 2.742178 6.101128 5.800080 6.467295 5.315127 4.575677 6.421890 6.760792 7.283448 7.782810 8.243366 8.470696 5.043549 2.473928 6.157306 5.862657 1.772354 1.769424 0.000000 5.834855 6.686004 7.340688 4.597046 5.258651 3.392920 2.144172 3.892301 5.553248 5.493097 6.272221 6.198022 1.084932 3.391102 5.033356 2.697939 5.400424 2.150809 5.810975 4.269277 5.926181 4.424463 5.293554 7.020492 4.631278 6.569352 5.163361 7.019246 5.928931 6.888462 0.000000 7.224328 6.338141 7.870705 4.606524 5.472003 3.391506 3.890247 2.146986 5.260535 5.094276 5.542063 6.923176 3.392701 1.085323 5.734153 5.395676 2.669772 2.148380 7.030633 5.367349 7.855459 6.410097 7.588165 8.638443 5.402506 5.868000 4.161382 5.911707 4.697449 6.401633 4.288095 0.000000 2.905793 4.839983 4.432004 3.101690 3.043638 2.990673 2.161167 4.290779 4.134972 4.826466 4.413580 3.379524 3.140004 4.831969 4.436965 1.095146 5.476751 4.378512 4.574828 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5.958882 7.383943 2.477323 2.475079 5.230545 4.663630 5.424472 5.546616 4.912988 4.785792 0.000000 3.220974 2.874994 4.849024 3.762087 4.543431 4.628305 4.906512 5.634750 2.870764 2.726369 5.691814 4.058603 6.095390 6.684009 2.153600 4.416851 5.981190 6.888319 1.085038 3.392852 2.150227 3.869538 3.399513 3.397372 5.151111 2.779330 3.776582 5.517675 6.305299 6.414262 6.589137 7.540076 4.912461 5.002086 3.358252 5.510957 6.034787 7.037690 7.859981 0.000000 5.579933 4.970340 7.245692 3.969489 5.385719 3.318817 3.245434 3.614305 3.851342 2.732632 6.379564 6.086394 3.462120 3.797629 2.149871 3.843354 4.470961 3.736333 3.392842 1.084633 3.868803 2.151206 3.398419 6.590127 5.554578 3.494024 2.350251 6.535057 6.264536 7.361252 3.964145 4.485859 4.888970 4.021184 3.610438 4.870040 4.215005 5.411172 4.392073 4.289853 0.000000 4.409037 5.234710 6.458169 5.518410 6.221746 6.021816 5.715111 7.171976 5.019832 4.679560 7.607066 5.634525 6.666578 7.926226 3.406288 4.779384 7.882867 7.712120 2.148764 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3.403272 2.711807 4.411666 4.070898 5.683706 5.967894 6.866833 4.066115 5.024820 5.034443 2.663867 7.345207 8.081409 4.930702 5.135090 7.134802 8.292587 4.043761 6.100815 4.614964 6.496169 5.853199 1.091358 4.607861 5.182923 6.015809 4.952303 6.015959 5.215774 7.799396 9.001514 4.912357 5.884328 4.301520 6.365870 7.600139 7.970567 9.336839 3.228060 6.896739 4.385343 7.513499 6.504506 0.000000 2.025189 4.258826 3.731555 4.537174 4.400041 5.487444 5.343897 6.829808 4.446539 5.139337 5.712539 3.235319 6.613632 7.842337 4.553500 4.179365 7.452402 7.756206 3.535574 5.428113 3.616609 5.483571 4.677853 1.088115 4.593556 5.537638 6.072673 5.900694 6.542239 5.954406 6.845304 8.858455 4.017047 4.672384 3.337928 6.897404 7.916717 8.334194 8.721566 3.127661 6.322133 3.294689 6.411549 5.150561 1.790482 0.000000 2.093388 4.565747 2.668587 4.810167 4.108924 5.887337 5.882269 7.178623 4.959580 6.046276 5.155182 2.687405 7.183833 8.262168 5.814419 4.821836 7.682479 8.269499 5.020556 6.748299 5.325471 6.980697 6.336166 1.091304 4.240622 6.458105 6.912740 5.411781 6.097051 5.074477 7.478157 9.248039 4.272529 5.463598 4.253467 7.007524 8.327587 8.408712 9.259179 4.487498 7.504454 5.079811 7.878299 6.840228 1.788117 1.789777 0.000000 C20H23NO3 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 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4264,.597,-.9175;1.874,-.2442,1.8208;3.932,-1.0297,-.5425;.4511,-.9561,.2131;1.5695,-1.5866,-.5205;-.8882,-1.2369,-.2455;-1.3743,-.5581,-1.3817;-1.6692,-2.1922,.43;.7241,-.2921,1.3722;-.4074,.4746,2.0454;1.9508,-2.9576,.0321;2.7809,-.6552,-.6237;-2.6598,-.8605,-1.8342;-2.9557,-2.4582,-.0564;-.7406,1.7319,1.2632;-.5537,.4852,-2.0927;-1.2101,-2.9119,1.6753;-3.4475,-1.8042,-1.1788;.2512,2.6862,1.0034;-2.0271,1.9417,.7604;-.039,3.824,.2537;-2.3202,3.0809,.0106;-1.3266,4.0244,-.2474;3.4872,1.5738,-.9989;1.2216,-1.7083,-1.5499;-.0491,.7273,3.0447;-1.2985,-.1425,2.152;2.3027,-2.8795,1.0617;1.0849,-3.6207,-.0033;2.7444,-3.3967,-.5749;-3.0499,-.338,-2.7013;-3.5699,-3.1902,.4581;.219,.0274,-2.7194;-1.1894,1.0915,-2.7404;-.0434,1.1413,-1.3888;-.1523,-2.7746,1.8886;-1.7729,-2.5583,2.5459;-1.3997,-3.985,1.5854;-4.4461,-2.0238,-1.5413;1.2568,2.5288,1.3792;-2.7994,1.2023,.9427;.7405,4.5525,.0577;-3.3229,3.2258,-.3774;-1.5523,4.9082,-.8342;4.0126,1.6347,-.0443;2.9931,2.5172,-1.2222;4.1872,1.3131,-1.7945; 0.2867571 0.2720909 0.1842810 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= 666 RedAO= T EigKep= 1.40D-06 NBF= 666 NBsUse= 663 1.00D-06 EigRej= 8.40D-07 NBFU= 663 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= 690 690 690 690 690 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1056.80503699137 -1056.80503699 1 1.052194436607e+03 -6.876047158486e+03 2.559696078368e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245756294 LenY= 4245279504 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 5.0229 246.84 0.0006 0.000 85 89 0.18369 85 91 0.12352 86 88 -0.18303 86 89 -0.25168 86 90 -0.25249 87 88 0.47098 87 89 -0.11972 87 91 -0.15378 -1056.62044822 2 Singlet-A 5.1629 240.14 0.0130 0.000 84 88 -0.15715 84 89 0.21769 84 90 -0.12678 85 88 -0.18791 85 89 -0.10490 85 90 0.26759 86 88 -0.26487 86 89 -0.24966 86 90 0.11368 87 88 -0.19706 87 91 -0.23325 3 Singlet-A 5.2311 237.01 0.0408 0.000 82 89 -0.13955 84 89 0.10785 85 89 0.11017 85 90 0.17675 86 89 0.16487 87 88 0.12058 87 89 0.50361 87 91 -0.12565 4 Singlet-A 5.3746 230.69 0.0588 0.000 83 88 0.14618 85 88 0.44989 85 89 0.25201 86 88 -0.29424 87 88 -0.19343 87 89 -0.12757 87 90 -0.13123 5 Singlet-A 5.4607 227.05 0.0180 0.000 85 88 -0.29354 85 89 -0.14134 86 88 -0.30581 86 89 0.34192 86 90 -0.21633 87 89 -0.14778 87 90 -0.29030 6 Singlet-A 5.4719 226.58 0.0031 0.000 84 89 0.15401 85 90 0.17075 86 88 0.12011 86 89 0.31682 86 90 -0.13326 87 89 -0.27207 87 90 0.41920 87 91 -0.11100 7 Singlet-A 5.5387 223.85 0.0478 0.000 85 88 -0.29797 85 89 0.54000 87 88 -0.14551 87 90 0.10104 87 91 0.10583 8 Singlet-A 5.5943 221.63 0.0296 0.000 84 89 0.12787 85 90 0.15799 86 88 -0.10057 86 89 0.14083 86 90 0.40896 87 88 0.31433 87 90 -0.10450 87 91 0.29166 9 Singlet-A 5.6461 219.59 0.1475 0.000 84 88 0.16450 85 90 -0.15864 85 91 0.31102 86 88 -0.32248 86 89 0.13770 86 91 -0.10993 87 89 0.22725 87 90 0.33589 10 Singlet-A 5.6823 218.19 0.0128 0.000 82 88 0.10315 82 89 0.17206 83 90 0.11880 84 89 -0.13512 84 90 0.13311 85 90 0.44610 85 91 0.16549 86 90 -0.15016 86 91 0.23789 87 89 0.10279 87 91 0.11611 PT67596.800S 2022-07-12T22:00:06.000 -19.17176 -19.11920 -19.10274 -14.35588 -10.31102 -10.28408 -10.22987 -10.21769 -10.21622 -10.19164 -10.18917 -10.18851 -10.18099 -10.17624 -10.17470 -10.17434 -10.17348 -10.17309 -10.17277 -10.17203 -10.17121 -10.16335 -10.15966 -10.15690 -1.11694 -1.05328 -1.02837 -0.95557 -0.86327 -0.86149 -0.80031 -0.78867 -0.77780 -0.75526 -0.74817 -0.73126 -0.70979 -0.69625 -0.68117 -0.65013 -0.62541 -0.60892 -0.59399 -0.58290 -0.57759 -0.55319 -0.53135 -0.52103 -0.50834 -0.49671 -0.48652 -0.48220 -0.47417 -0.47161 -0.46044 -0.45037 -0.43794 -0.43496 -0.42947 -0.42664 -0.42577 -0.42059 -0.41355 -0.40984 -0.40557 -0.40410 -0.39774 -0.39440 -0.38065 -0.37741 -0.37279 -0.36875 -0.36127 -0.35797 -0.35152 -0.34899 -0.34636 -0.34358 -0.34087 -0.31368 -0.29720 -0.28109 -0.26953 -0.26074 -0.25049 -0.24774 -0.24338 -0.02506 -0.02404 -0.01932 -0.01226 -0.00515 0.00327 0.01153 0.01334 0.01561 0.01905 0.02896 0.03332 0.03553 0.03868 0.04086 0.04743 0.05380 0.05499 0.05891 0.06035 0.06352 0.06849 0.07255 0.08032 0.08246 0.08541 0.08838 0.08883 0.09406 0.09824 0.10000 0.10303 0.10983 0.11178 0.11224 0.11741 0.12004 0.12409 0.12741 0.13147 0.13251 0.13834 0.14059 0.14385 0.14470 0.14901 0.14964 0.15495 0.15689 0.15785 0.16343 0.16597 0.16896 0.17077 0.17280 0.17565 0.17660 0.17975 0.18227 0.18602 0.18953 0.19078 0.19470 0.19759 0.19889 0.20182 0.20378 0.20687 0.20748 0.20940 0.21063 0.21474 0.21593 0.21921 0.21995 0.22120 0.22795 0.23034 0.23092 0.23436 0.23641 0.23777 0.24033 0.24194 0.24628 0.24766 0.24896 0.24974 0.25348 0.25778 0.25982 0.26521 0.26556 0.27050 0.27301 0.27644 0.27834 0.28124 0.28491 0.28669 0.29069 0.29619 0.29791 0.29980 0.30262 0.30602 0.30646 0.31173 0.31411 0.31638 0.32054 0.32662 0.32842 0.33231 0.33408 0.33743 0.33919 0.34144 0.34627 0.34790 0.35450 0.35624 0.35957 0.36558 0.36828 0.37055 0.37752 0.37792 0.38359 0.38559 0.39322 0.39855 0.40307 0.40837 0.41647 0.41751 0.42221 0.42919 0.44070 0.44839 0.45977 0.46528 0.46996 0.48264 0.48962 0.49500 0.50393 0.51390 0.52131 0.52651 0.53139 0.53402 0.54158 0.54661 0.55127 0.55496 0.56324 0.56605 0.56863 0.57104 0.57553 0.58116 0.58515 0.58983 0.59694 0.60292 0.60860 0.61223 0.61292 0.61989 0.62328 0.62975 0.63919 0.64220 0.65283 0.65730 0.66355 0.66511 0.66692 0.67487 0.67597 0.68471 0.68678 0.68879 0.69363 0.69883 0.70050 0.70426 0.71134 0.71587 0.71747 0.72511 0.73094 0.73239 0.73477 0.74106 0.74318 0.74766 0.75076 0.75149 0.76485 0.76660 0.77285 0.77607 0.77668 0.78012 0.78828 0.79185 0.79350 0.79759 0.80093 0.80642 0.81805 0.82617 0.83211 0.83643 0.84004 0.84710 0.84931 0.85610 0.86091 0.87094 0.87761 0.88824 0.89242 0.89701 0.90299 0.91839 0.92904 0.93582 0.94185 0.95361 0.96803 0.97479 0.98089 0.98702 0.99504 1.00708 1.01516 1.01730 1.01959 1.03108 1.04087 1.04694 1.05518 1.06414 1.07119 1.07567 1.08134 1.08949 1.09705 1.10459 1.10870 1.11203 1.12498 1.13414 1.13892 1.15212 1.16310 1.16452 1.18060 1.19688 1.19843 1.21277 1.21707 1.23709 1.24725 1.24885 1.26424 1.26701 1.27643 1.29663 1.30708 1.32105 1.33629 1.34411 1.35948 1.36178 1.36973 1.38624 1.40412 1.40950 1.42573 1.44623 1.45072 1.45858 1.46810 1.47193 1.48525 1.48803 1.49397 1.50290 1.50880 1.51919 1.52254 1.52882 1.53912 1.54083 1.54696 1.55531 1.56188 1.56886 1.57205 1.57778 1.58012 1.58504 1.58675 1.59732 1.60203 1.60706 1.60934 1.61665 1.62348 1.62616 1.63030 1.63610 1.64493 1.65757 1.66169 1.66784 1.67357 1.67624 1.69226 1.69343 1.69880 1.70414 1.71262 1.72371 1.73760 1.74173 1.75044 1.75738 1.76726 1.77495 1.77626 1.78195 1.79478 1.80309 1.80907 1.81510 1.82633 1.83276 1.83662 1.84395 1.84793 1.85782 1.86271 1.87588 1.87642 1.89050 1.89264 1.89521 1.90498 1.91061 1.91948 1.92346 1.93413 1.94162 1.95008 1.95457 1.95879 1.96426 1.97252 1.97637 1.97833 1.98675 2.00021 2.00180 2.01647 2.02403 2.02746 2.05091 2.05648 2.07952 2.08216 2.09289 2.10036 2.11764 2.12567 2.13832 2.14007 2.15638 2.16526 2.19175 2.19288 2.20482 2.22652 2.23858 2.24695 2.25243 2.25798 2.26795 2.27760 2.28838 2.29310 2.31592 2.34371 2.34952 2.37124 2.38390 2.39318 2.40837 2.41652 2.42997 2.43439 2.44725 2.45561 2.46742 2.47509 2.48631 2.48914 2.50559 2.51633 2.52596 2.54329 2.55013 2.55838 2.56870 2.58344 2.59200 2.60180 2.60640 2.60771 2.62075 2.62384 2.62796 2.63092 2.64603 2.64854 2.66417 2.66973 2.68914 2.69758 2.71609 2.72372 2.72826 2.73949 2.74394 2.74807 2.75192 2.75976 2.76885 2.77460 2.78603 2.79125 2.79843 2.80473 2.80535 2.81083 2.81546 2.82967 2.83591 2.84270 2.85285 2.85919 2.86767 2.88224 2.88627 2.89519 2.90364 2.91151 2.91856 2.91989 2.94093 2.94593 2.95296 2.95981 2.96825 2.97283 2.99139 3.00535 3.01643 3.02545 3.04136 3.04644 3.05769 3.06587 3.07708 3.10409 3.11373 3.13302 3.13978 3.16544 3.16845 3.20606 3.22075 3.23028 3.23538 3.25956 3.26871 3.28787 3.29739 3.32394 3.35143 3.36083 3.38815 3.39893 3.42359 3.44346 3.45848 3.48793 3.49181 3.55495 3.56451 3.59130 3.60121 3.60791 3.64453 3.67757 3.70791 3.72762 3.73721 3.78916 3.79947 3.82081 3.82946 3.83609 3.84417 3.86142 3.87995 3.88362 3.90466 3.94917 4.00733 4.02686 4.04165 4.05757 4.09249 4.12632 4.13263 4.15280 4.16662 4.17338 4.20558 4.24442 4.32812 4.34573 4.35209 4.38368 4.85354 4.86178 4.90586 5.03782 5.09848 5.10887 5.20058 5.23175 5.32319 5.43873 5.63868 5.84328 5.89222 23.64891 23.67484 23.83769 23.85975 23.89157 23.93588 23.94267 23.95336 23.97646 23.98872 24.00624 24.01888 24.03111 24.03677 24.08517 24.10353 24.10630 24.11493 24.18867 24.20027 35.64502 49.92539 50.03246 50.05815 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 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.143675 -0.309126 -0.353434 0.450759 0.176136 0.232071 0.303111 0.000379 0.028695 -0.770025 -0.557691 -0.031981 -0.412683 -0.319777 1.046349 -0.644191 -0.693813 -0.209926 -0.449357 -0.260896 -0.296708 -0.410337 -0.176396 -0.278501 0.234056 0.212994 0.189396 0.196077 0.172744 0.173301 0.146253 0.153360 0.183437 0.159202 0.199399 0.178183 0.196132 0.180371 0.156479 0.162032 0.153649 0.157983 0.156762 0.156062 0.188855 0.189301 0.184986 -0.00000 -6.0364 0.5449 -2.7205 6.6435 -153.8645 -131.2442 -141.9915 14.8679 -6.6533 -7.7302 -11.4978 11.1225 0.3753 14.8679 -6.6533 -7.7302 -84.0595 0.4216 -15.1109 16.8400 40.7346 -29.2096 -3.3215 -7.2309 -12.0514 12.0906 -4072.6372 -3678.4690 -1367.7568 272.2949 20.2764 66.7830 -159.9037 -43.6185 -30.0555 -1201.1378 -858.3830 -896.7327 -53.1952 0.0747 14.8328 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-300 APULGAR 2022-07-12T00:00:00.000 0 Electronic spectrum benalaxyl CONF27 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1056.805037 RMSD=4.587e-09 PG=C01 [X(C20H23N1O3)] 0 1.914864056 1.4752010017 -1.0931532677 0 1.7534649977 0.8344252192 1.748352508 0 3.9824475341 0.7509665451 -0.5887655951 0 0.8237427381 -0.6353456058 0.3022226109 0 2.1173272682 -0.7906785459 -0.3970134776 0 -0.2417228716 -1.538729941 -0.0605085036 0 -0.9619373583 -1.2986862675 -1.2486419435 0 -0.524319707 -2.6464581102 0.7593181277 0 0.7532028499 0.2230605088 1.359117178 0 -0.6119703561 0.4855447441 1.9824476338 0 3.0621560146 -1.7655937548 0.3010270322 0 2.7866944881 0.5605991024 -0.6649894053 0 -1.9697616328 -2.1965911706 -1.6049933195 0 -1.5487666407 -3.5167396519 0.3648947577 0 -1.4593358482 1.3517118445 1.0684287663 0 -0.6826908944 -0.0999320612 -2.1160384371 0 0.1882594195 -2.9207590758 2.061743032 0 -2.2632066122 -3.2995284935 -0.80630304 0 -0.9942992038 2.60547139 0.6519510475 0 -2.6960397745 0.9010683696 0.6000126703 0 -1.7503174372 3.3890080903 -0.2172145756 0 -3.4553554403 1.6844889341 -0.2693029275 0 -2.9838274445 2.9297127109 -0.6827222556 0 2.4288676037 2.802572437 -1.3384672054 0 1.8766389096 -1.1851247215 -1.3880287718 0 -0.4200296346 0.9968835165 2.9272301248 0 -1.1352082138 -0.4441726442 2.2017400365 0 3.3258819952 -1.4080813252 1.2973788807 0 2.5842722647 -2.7430665263 0.3840300874 0 3.9777271027 -1.879526504 -0.2818852333 0 -2.5384531807 -2.0179089223 -2.511492171 0 -1.7793726232 -4.3729751996 0.990681016 0 0.2228838654 -0.2422804836 -2.7152183239 0 -1.511958176 0.0718051989 -2.8044677441 0 -0.5302770971 0.7987243157 -1.5198230057 0 1.0698196821 -2.301162978 2.2108461816 0 -0.4867823905 -2.7461616461 2.9064625258 0 0.4993721709 -3.9678029338 2.1112562565 0 -3.0527583147 -3.9848184922 -1.0959050868 0 -0.0302884437 2.9614209361 1.0002190996 0 -3.0595673358 -0.0745410215 0.9040911596 0 -1.3752901635 4.3564594852 -0.5338286995 0 -4.4108936014 1.3172036461 -0.6282434324 0 -3.5712286089 3.5376953029 -1.3622959442 0 2.8567208686 3.212430899 -0.4219415427 0 1.5690035502 3.3904429187 -1.653169099 0 3.1839612717 2.7808663743 -2.1260629035 Gaussian 16 12-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C20H23NO3)] 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 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9149,1.4752,-1.0932;1.7535,.8344,1.7484;3.9824,.751,-.5888;.8237,-.6353,.3022;2.1173,-.7907,-.397;-.2417,-1.5387,-.0605;-.9619,-1.2987,-1.2486;-.5243,-2.6465,.7593;.7532,.2231,1.3591;-.612,.4855,1.9824;3.0622,-1.7656,.301;2.7867,.5606,-.665;-1.9698,-2.1966,-1.605;-1.5488,-3.5167,.3649;-1.4593,1.3517,1.0684;-.6827,-.0999,-2.116;.1883,-2.9208,2.0617;-2.2632,-3.2995,-.8063;-.9943,2.6055,.652;-2.696,.9011,.6;-1.7503,3.389,-.2172;-3.4554,1.6845,-.2693;-2.9838,2.9297,-.6827;2.4289,2.8026,-1.3385;1.8766,-1.1851,-1.388;-.42,.9969,2.9272;-1.1352,-.4442,2.2017;3.3259,-1.4081,1.2974;2.5843,-2.7431,.384;3.9777,-1.8795,-.2819;-2.5385,-2.0179,-2.5115;-1.7794,-4.373,.9907;.2229,-.2423,-2.7152;-1.512,.0718,-2.8045;-.5303,.7987,-1.5198;1.0698,-2.3012,2.2108;-.4868,-2.7462,2.9065;.4994,-3.9678,2.1113;-3.0528,-3.9848,-1.0959;-.0303,2.9614,1.0002;-3.0596,-.0745,.9041;-1.3753,4.3565,-.5338;-4.4109,1.3172,-.6282;-3.5712,3.5377,-1.3623;2.8567,3.2124,-.4219;1.569,3.3904,-1.6532;3.184,2.7809,-2.1261; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/benalaxyl/o #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 benalaxyl CONF27 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 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1287 A 1143 A 1143 1645 1287 87 87 2207.4143824072 47 47 47 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 -0.0635649697 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.917327 0.000000 2.248071 3.230704 0.000000 2.755363 2.261836 3.562743 0.000000 2.379036 2.715871 2.427367 1.478655 0.000000 3.847207 3.589515 4.833775 1.443224 2.497586 0.000000 3.999327 4.572259 5.392908 2.456391 3.234998 1.409961 0.000000 5.135109 4.275867 5.802652 2.463896 3.429186 1.406783 2.457621 0.000000 2.988468 1.235231 3.808012 1.363401 2.443869 2.471663 3.472438 3.197805 0.000000 4.101662 2.402458 5.271647 2.478068 3.839225 2.899731 3.707546 3.363506 1.523528 0.000000 3.709821 3.250773 2.823428 2.507580 1.526572 3.331335 4.337373 3.721392 3.225766 4.625365 0.000000 1.334132 2.639463 1.213209 2.493785 1.531605 3.734152 4.224906 4.824591 2.888949 4.308768 2.533819 0.000000 5.369763 5.856143 6.719346 3.725403 4.487772 2.409218 1.396041 2.807428 4.696297 4.680511 5.398043 5.577596 0.000000 6.248369 5.634831 7.051036 3.732983 4.631647 2.408704 2.804930 1.400875 4.502627 4.417278 4.932666 6.039998 2.408420 0.000000 4.009104 3.324450 5.720157 3.122165 4.419262 3.333427 3.555395 4.117665 2.500736 1.517796 5.545303 4.653963 4.471932 4.919835 0.000000 3.205406 4.662767 4.981978 2.898965 3.357422 2.547508 1.505778 3.844158 3.773966 4.140697 4.758205 3.818178 2.512707 4.310417 3.584868 0.000000 5.679701 4.080379 5.907845 2.953450 3.782067 2.568821 3.861699 1.509742 3.270542 3.499937 3.562837 5.129014 4.315835 2.500349 4.685643 5.115611 0.000000 6.351110 6.304720 7.447283 4.225631 5.064674 2.782628 2.427413 2.429279 5.118242 4.983020 5.651427 6.357834 1.393014 1.388996 5.078864 3.801428 3.791944 0.000000 3.575770 3.448030 5.454042 3.732356 4.724022 4.271812 4.342321 5.274009 3.038047 2.531894 5.973624 4.495748 5.394917 6.153966 1.400581 3.883049 5.824533 6.213345 0.000000 4.945389 4.595783 6.785125 3.852027 5.198516 3.523149 3.356122 4.162534 3.596277 2.535179 6.352739 5.637067 3.871050 4.570399 1.397115 3.525976 5.006216 4.450852 2.409068 0.000000 4.226521 4.760865 6.321543 4.805312 5.697437 5.155872 4.864141 6.235667 4.333089 3.816340 7.070954 5.365154 5.759601 6.933169 2.426546 4.113157 6.983186 6.733989 1.393177 2.784258 0.000000 5.437075 5.650252 7.502962 4.900914 6.098980 4.556333 4.009435 5.329741 4.743363 3.820037 7.396371 6.354753 4.365071 5.575847 2.425770 3.779188 6.318070 5.152671 2.784549 1.394997 2.411484 0.000000 5.126523 5.722088 7.299640 5.308234 6.320184 5.279514 4.720981 6.262774 5.045837 4.324673 7.718004 6.237943 5.306402 6.686827 2.807257 4.065510 7.198767 6.272002 2.417583 2.417360 1.396136 1.394215 0.000000 1.444401 3.722664 2.680438 4.133711 3.727579 5.254725 5.322213 6.543237 4.091295 5.063970 4.894603 2.368134 6.664129 7.658768 4.797528 4.325615 7.024121 7.715853 3.964680 5.799836 4.366543 6.084185 5.453754 0.000000 2.676891 3.732377 2.970135 2.065865 1.093449 2.524837 2.844264 3.537117 3.285104 4.510479 2.143666 2.097269 3.983081 4.499175 4.857824 2.873641 4.214733 4.684808 5.174207 5.404989 5.953848 6.157629 6.407299 4.026058 0.000000 4.673756 2.477948 5.639548 3.331937 4.547983 3.922717 4.795958 4.240832 2.105767 1.091294 5.162736 4.835025 5.756822 5.311535 2.158982 5.167838 4.057956 5.982953 2.845037 3.256585 4.168868 4.461371 4.831216 5.438097 5.353252 0.000000 4.882956 3.191364 5.950267 2.735361 4.177628 2.667235 3.558841 2.702559 2.172857 1.089147 4.793405 4.960748 4.273016 3.603568 2.148175 4.355053 2.811520 4.298111 3.423745 2.609866 4.574164 4.002541 4.808390 5.981393 4.744120 1.764783 0.000000 4.002366 2.775736 2.941106 2.801456 2.170888 3.819520 4.987944 4.080091 3.046820 4.422875 1.090909 2.831486 6.090103 5.392417 5.528760 5.425065 3.566107 6.264261 5.932044 6.487067 7.146598 7.616014 7.908836 5.047962 3.059645 4.740477 4.652775 0.000000 4.519287 3.917916 3.887093 2.747480 2.154039 3.103915 4.162626 3.132654 3.619602 4.816102 1.091199 3.472121 4.999407 4.204872 5.795376 4.889739 2.930388 5.022409 6.440871 6.419351 7.533426 7.517127 8.020107 5.809067 2.463355 5.429634 4.735348 1.779432 0.000000 4.020915 4.053978 2.648338 3.440463 2.158688 4.238975 5.066782 4.684092 4.184653 5.637915 1.091347 2.742178 6.101128 5.800080 6.467295 5.315127 4.575677 6.421890 6.760792 7.283448 7.782810 8.243366 8.470696 5.043549 2.473928 6.157306 5.862657 1.772354 1.769424 0.000000 5.834855 6.686004 7.340688 4.597046 5.258651 3.392920 2.144172 3.892301 5.553248 5.493097 6.272221 6.198022 1.084932 3.391102 5.033356 2.697939 5.400424 2.150809 5.810975 4.269277 5.926181 4.424463 5.293554 7.020492 4.631278 6.569352 5.163361 7.019246 5.928931 6.888462 0.000000 7.224328 6.338141 7.870705 4.606524 5.472003 3.391506 3.890247 2.146986 5.260535 5.094276 5.542063 6.923176 3.392701 1.085323 5.734153 5.395676 2.669772 2.148380 7.030633 5.367349 7.855459 6.410097 7.588165 8.638443 5.402506 5.868000 4.161382 5.911707 4.697449 6.401633 4.288095 0.000000 2.905793 4.839983 4.432004 3.101690 3.043638 2.990673 2.161167 4.290779 4.134972 4.826466 4.413580 3.379524 3.140004 4.831969 4.436965 1.095146 5.476751 4.378512 4.574828 4.562688 4.829058 4.819169 4.947280 4.004115 2.320623 5.812580 5.105062 5.204673 4.629841 4.764508 3.289277 5.899607 0.000000 4.079366 5.654445 5.963144 3.950580 4.439755 3.425877 2.145079 4.589657 4.742286 4.888325 5.826032 4.826459 2.606520 4.787888 4.079247 1.091381 5.960385 3.990354 4.316743 3.698677 4.213612 3.578352 3.851732 5.013617 3.881850 5.907659 5.046810 6.513057 5.905008 6.348839 2.346579 5.850704 1.765302 0.000000 2.572622 3.987195 4.608018 2.685103 3.285835 2.770660 2.158472 4.130835 3.204217 3.517194 4.774599 3.433620 3.324347 4.817957 2.804994 1.089168 5.213297 4.506421 2.862910 3.032277 3.145609 3.302191 3.355854 3.578384 3.121902 4.452831 3.969983 5.260854 5.086193 5.387729 3.598556 5.882971 1.754968 1.772688 0.000000 5.088363 3.242404 5.063272 2.545259 3.190575 2.731392 4.135342 2.183447 2.682796 3.262870 2.811343 4.405425 4.879613 3.426683 4.587509 5.161264 1.087787 4.605322 5.546693 5.199112 6.799022 6.520258 7.222663 6.363392 3.853362 3.689169 2.882819 2.592650 2.413732 3.853234 5.949819 3.728150 5.405776 6.119635 5.107593 0.000000 6.291640 4.379558 6.664874 3.599317 4.638777 3.212610 4.425590 2.149786 3.570451 3.363540 4.510518 5.865628 4.780637 2.860274 4.595301 5.680354 1.095316 4.152894 5.829269 4.847970 6.999585 6.207139 7.164707 7.570264 5.144439 3.743698 2.493239 4.349255 3.974173 5.554139 5.839001 2.826222 6.194864 6.450321 5.670989 1.762077 0.000000 6.472878 4.976529 6.456680 3.805666 4.359279 3.341583 4.533048 2.149799 4.265382 4.591729 3.833343 5.783235 4.800450 2.729122 5.763789 5.850446 1.093409 4.073154 6.896997 6.016679 8.037758 7.297625 8.216734 7.839740 4.678157 5.114609 3.885359 3.899196 2.971548 4.710305 5.865175 2.571484 6.103345 6.672947 6.079860 1.764374 1.759904 0.000000 7.381673 7.376632 8.495821 5.310460 6.117251 3.867469 3.407370 3.409701 6.182129 5.951290 6.653462 7.412538 2.151699 2.148261 5.975106 4.663715 4.648350 1.084843 7.122091 5.184137 7.539348 5.743379 6.927208 8.727871 5.676493 6.923455 5.204578 7.283848 5.958882 7.383943 2.477323 2.475079 5.230545 4.663630 5.424472 5.546616 4.912988 4.785792 0.000000 3.220974 2.874994 4.849024 3.762087 4.543431 4.628305 4.906512 5.634750 2.870764 2.726369 5.691814 4.058603 6.095390 6.684009 2.153600 4.416851 5.981190 6.888319 1.085038 3.392852 2.150227 3.869538 3.399513 3.397372 5.151111 2.779330 3.776582 5.517675 6.305299 6.414262 6.589137 7.540076 4.912461 5.002086 3.358252 5.510957 6.034787 7.037690 7.859981 0.000000 5.579933 4.970340 7.245692 3.969489 5.385719 3.318817 3.245434 3.614305 3.851342 2.732632 6.379564 6.086394 3.462120 3.797629 2.149871 3.843354 4.470961 3.736333 3.392842 1.084633 3.868803 2.151206 3.398419 6.590127 5.554578 3.494024 2.350251 6.535057 6.264536 7.361252 3.964145 4.485859 4.888970 4.021184 3.610438 4.870040 4.215005 5.411172 4.392073 4.289853 0.000000 4.409037 5.234710 6.458169 5.518410 6.221746 6.021816 5.715111 7.171976 5.019832 4.679560 7.607066 5.634525 6.666578 7.926226 3.406288 4.779384 7.882867 7.712120 2.148764 3.869070 1.084828 3.396479 2.155265 4.187317 6.481810 4.917133 5.530556 7.660566 8.180701 8.222274 6.774708 8.870763 5.334888 4.851056 3.787309 7.604981 7.941806 8.933318 8.526825 2.471531 4.953602 0.000000 6.344786 6.624243 8.412512 5.663889 6.863986 5.085338 4.372994 5.722010 5.640447 4.683928 8.137177 7.237339 4.388612 5.704831 3.404641 4.256912 6.807978 5.094947 3.869322 2.150001 3.397055 1.084799 2.153990 7.035131 6.809698 5.354530 4.673475 8.425728 8.151248 8.983763 4.263289 6.474871 5.315952 3.832857 4.015336 7.154804 6.663613 7.716661 5.493148 4.954295 2.472061 4.296612 0.000000 5.867157 6.733214 8.088401 6.284955 7.212923 6.208893 5.496536 7.213089 6.090452 5.409264 8.654092 7.054965 5.958661 7.539137 3.891919 4.705753 8.220062 6.983386 3.400999 3.401237 2.156162 2.154631 1.084667 6.045009 7.210059 5.897950 5.872974 8.894083 8.965925 9.354160 5.766456 8.445470 5.523939 4.281688 4.095627 8.270365 8.198961 9.217801 7.545064 4.295559 4.294946 2.485735 2.484845 0.000000 2.087004 3.403272 2.711807 4.411666 4.070898 5.683706 5.967894 6.866833 4.066115 5.024820 5.034443 2.663867 7.345207 8.081409 4.930702 5.135090 7.134802 8.292587 4.043761 6.100815 4.614964 6.496169 5.853199 1.091358 4.607861 5.182923 6.015809 4.952303 6.015959 5.215774 7.799396 9.001514 4.912357 5.884328 4.301520 6.365870 7.600139 7.970567 9.336839 3.228060 6.896739 4.385343 7.513499 6.504506 0.000000 2.025189 4.258826 3.731555 4.537174 4.400041 5.487444 5.343897 6.829808 4.446539 5.139337 5.712539 3.235319 6.613632 7.842337 4.553500 4.179365 7.452402 7.756206 3.535574 5.428113 3.616609 5.483571 4.677853 1.088115 4.593556 5.537638 6.072673 5.900694 6.542239 5.954406 6.845304 8.858455 4.017047 4.672384 3.337928 6.897404 7.916717 8.334194 8.721566 3.127661 6.322133 3.294689 6.411549 5.150561 1.790482 0.000000 2.093388 4.565747 2.668587 4.810167 4.108924 5.887337 5.882269 7.178623 4.959580 6.046276 5.155182 2.687405 7.183833 8.262168 5.814419 4.821836 7.682479 8.269499 5.020556 6.748299 5.325471 6.980697 6.336166 1.091304 4.240622 6.458105 6.912740 5.411781 6.097051 5.074477 7.478157 9.248039 4.272529 5.463598 4.253467 7.007524 8.327587 8.408712 9.259179 4.487498 7.504454 5.079811 7.878299 6.840228 1.788117 1.789777 0.000000 C20H23NO3 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 0 302.2188999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4264,.597,-.9175;1.874,-.2442,1.8208;3.932,-1.0297,-.5425;.4511,-.9561,.2131;1.5695,-1.5866,-.5205;-.8882,-1.2369,-.2455;-1.3743,-.5581,-1.3817;-1.6692,-2.1922,.43;.7241,-.2921,1.3722;-.4074,.4746,2.0454;1.9508,-2.9576,.0321;2.7809,-.6552,-.6237;-2.6598,-.8605,-1.8342;-2.9557,-2.4582,-.0564;-.7406,1.7319,1.2632;-.5537,.4852,-2.0927;-1.2101,-2.9119,1.6753;-3.4475,-1.8042,-1.1788;.2512,2.6862,1.0034;-2.0271,1.9417,.7604;-.039,3.824,.2537;-2.3202,3.0809,.0106;-1.3266,4.0244,-.2474;3.4872,1.5738,-.9989;1.2216,-1.7083,-1.5499;-.0491,.7273,3.0447;-1.2985,-.1425,2.152;2.3027,-2.8795,1.0617;1.0849,-3.6207,-.0033;2.7444,-3.3967,-.5749;-3.0499,-.338,-2.7013;-3.5699,-3.1902,.4581;.219,.0274,-2.7194;-1.1894,1.0915,-2.7404;-.0434,1.1413,-1.3888;-.1523,-2.7746,1.8886;-1.7729,-2.5583,2.5459;-1.3997,-3.985,1.5854;-4.4461,-2.0238,-1.5413;1.2568,2.5288,1.3792;-2.7994,1.2023,.9427;.7405,4.5525,.0577;-3.3229,3.2258,-.3774;-1.5523,4.9082,-.8342;4.0126,1.6347,-.0443;2.9931,2.5172,-1.2222;4.1872,1.3131,-1.7945; 0.2867571 0.2720909 0.1842810 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= 1143 RedAO= T EigKep= 1.11D-06 NBF= 1143 NBsUse= 1138 1.00D-06 EigRej= 8.60D-07 NBFU= 1138 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= 1278 1278 1278 1278 1278 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1056.81122509306 -1056.87560407876 -0.064378985699 -1056.87562526964 -0.000021190883 -1056.87583860029 -0.000213330647 -1056.87586770497 -0.000029104680 -1056.87587318387 -0.000005478898 -1056.87587346721 -0.000000283342 -1056.87587349991 -0.000000032695 -1056.87587350146 -0.000000001550 -1056.87587350212 -0.000000000668 -1056.87587350194 0.000000000180 -1056.87587350187 0.000000000077 -1056.87587350 12 1.051908425282e+03 -6.876059968522e+03 2.559924063219e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243377274 LenY= 4241719618 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. PT66351.500S 2022-07-12T22:50:27.000 -19.17117 -19.11737 -19.10162 -14.35458 -10.30759 -10.28126 -10.22808 -10.21567 -10.21458 -10.19030 -10.18788 -10.18736 -10.17944 -10.17482 -10.17347 -10.17312 -10.17230 -10.17188 -10.17152 -10.17068 -10.16988 -10.16199 -10.15831 -10.15583 -1.11309 -1.04972 -1.02466 -0.95324 -0.86177 -0.85976 -0.79879 -0.78744 -0.77635 -0.75382 -0.74694 -0.72939 -0.70857 -0.69507 -0.68016 -0.64898 -0.62373 -0.60787 -0.59283 -0.58170 -0.57624 -0.55164 -0.52995 -0.51975 -0.50721 -0.49546 -0.48526 -0.48084 -0.47294 -0.47060 -0.45957 -0.44921 -0.43696 -0.43407 -0.42847 -0.42584 -0.42510 -0.41967 -0.41321 -0.40879 -0.40465 -0.40335 -0.39669 -0.39362 -0.38016 -0.37669 -0.37197 -0.36812 -0.36118 -0.35726 -0.35134 -0.34795 -0.34545 -0.34269 -0.33997 -0.31315 -0.29629 -0.28052 -0.26909 -0.26071 -0.25028 -0.24749 -0.24320 -0.02518 -0.02421 -0.01961 -0.01255 -0.00454 0.00284 0.01106 0.01213 0.01490 0.01810 0.02782 0.03190 0.03425 0.03697 0.03906 0.04609 0.05186 0.05373 0.05701 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0.90674 0.90764 0.91527 0.91796 0.91916 0.93033 0.93954 0.94442 0.94730 0.95196 0.96012 0.96689 0.97453 0.97624 0.97987 0.98607 0.99133 0.99738 1.00115 1.00958 1.01265 1.01733 1.02176 1.02469 1.02603 1.03441 1.03864 1.04556 1.04949 1.05564 1.06259 1.06505 1.07222 1.07592 1.07900 1.08369 1.08838 1.09103 1.09735 1.10276 1.10409 1.10853 1.11521 1.12208 1.12996 1.13036 1.13593 1.13986 1.14097 1.14820 1.15355 1.15872 1.16215 1.16712 1.16953 1.17415 1.17556 1.17893 1.18059 1.18564 1.19084 1.20156 1.20462 1.20905 1.21460 1.21703 1.22098 1.22474 1.22682 1.23131 1.23282 1.23443 1.23604 1.24028 1.24512 1.25038 1.25553 1.26146 1.26253 1.26398 1.27128 1.27544 1.27739 1.27850 1.28673 1.29455 1.29681 1.30153 1.30342 1.30840 1.31371 1.31836 1.31994 1.32537 1.33002 1.33448 1.33896 1.33943 1.34986 1.35363 1.35641 1.36054 1.36553 1.36678 1.37382 1.38207 1.38402 1.38785 1.39021 1.39744 1.39936 1.40385 1.40470 1.40836 1.41068 1.41429 1.41759 1.42132 1.42722 1.42799 1.43604 1.43958 1.44338 1.45010 1.45632 1.45715 1.46719 1.46857 1.47254 1.47854 1.47943 1.48213 1.48607 1.49054 1.49883 1.50251 1.50855 1.51360 1.52004 1.52214 1.52380 1.53223 1.54069 1.54204 1.54991 1.55585 1.56312 1.56972 1.57394 1.57719 1.58015 1.59075 1.59136 1.60178 1.60628 1.61623 1.62093 1.63285 1.63579 1.64125 1.64382 1.64944 1.65935 1.66061 1.67102 1.67861 1.68522 1.68996 1.69645 1.70726 1.71403 1.71609 1.71784 1.72356 1.72876 1.74054 1.74557 1.74815 1.75043 1.77264 1.77846 1.78683 1.79224 1.80266 1.80316 1.81327 1.81985 1.82650 1.83701 1.84621 1.85611 1.87214 1.87641 1.88063 1.89030 1.89422 1.90051 1.91452 1.91870 1.92250 1.92727 1.93755 1.95028 1.95365 1.96765 1.97564 1.98708 1.98963 1.99337 2.01008 2.01508 2.02500 2.03172 2.03404 2.04221 2.04485 2.05431 2.06258 2.06552 2.07035 2.07984 2.08336 2.08828 2.09721 2.09904 2.10697 2.11861 2.12263 2.13404 2.14011 2.14819 2.14982 2.15497 2.16579 2.17657 2.18448 2.19637 2.20075 2.21075 2.22498 2.22587 2.23271 2.23583 2.24965 2.25975 2.27264 2.28904 2.29759 2.30301 2.31209 2.31550 2.33221 2.33833 2.35460 2.36231 2.36963 2.38386 2.39655 2.41506 2.42579 2.43104 2.44276 2.44949 2.46126 2.47731 2.48543 2.48667 2.49566 2.50354 2.51182 2.51482 2.52587 2.53488 2.54856 2.55506 2.56715 2.59049 2.60375 2.61408 2.64731 2.65652 2.67046 2.67646 2.68222 2.71662 2.72559 2.73582 2.75306 2.76387 2.77923 2.78842 2.79245 2.80394 2.80828 2.81175 2.81596 2.82293 2.82896 2.83466 2.83759 2.84643 2.85579 2.86004 2.86733 2.87743 2.87951 2.88872 2.89504 2.90256 2.90483 2.90831 2.91538 2.92133 2.93178 2.93503 2.94351 2.94792 2.95524 2.95584 2.96413 2.96614 2.97061 2.97675 2.98401 2.98909 2.99574 3.00374 3.00493 3.01324 3.02352 3.02656 3.03470 3.04014 3.04551 3.05763 3.06380 3.07095 3.08313 3.08466 3.09970 3.11102 3.11517 3.12119 3.12304 3.13379 3.14395 3.15261 3.15868 3.16544 3.17531 3.17709 3.18354 3.19176 3.19556 3.20481 3.21559 3.21882 3.22697 3.23326 3.24547 3.25203 3.25686 3.26399 3.26659 3.27319 3.27754 3.28240 3.28668 3.29154 3.30277 3.30583 3.31195 3.31454 3.32990 3.33243 3.33465 3.33970 3.34760 3.35032 3.36016 3.36497 3.37479 3.37933 3.38241 3.38691 3.39795 3.40627 3.41329 3.42229 3.42483 3.42685 3.43968 3.44768 3.45112 3.46428 3.47033 3.47650 3.48493 3.48994 3.49175 3.50769 3.52151 3.52655 3.53777 3.54187 3.55397 3.55712 3.56545 3.56949 3.57195 3.57950 3.58916 3.59123 3.59938 3.60642 3.61619 3.62004 3.62147 3.62847 3.64017 3.64494 3.65191 3.65678 3.66392 3.66689 3.68614 3.68989 3.69950 3.70729 3.70944 3.71918 3.72345 3.73674 3.75259 3.75723 3.76204 3.76900 3.77662 3.78175 3.78973 3.80602 3.81310 3.81420 3.81876 3.82321 3.84077 3.84486 3.86383 3.86988 3.88999 3.90066 3.90609 3.91632 3.92427 3.92915 3.94941 3.95989 3.96899 3.97604 3.98251 3.99684 4.00114 4.01525 4.02346 4.05304 4.05883 4.07126 4.08165 4.09208 4.10144 4.12788 4.15096 4.15548 4.16443 4.17913 4.18922 4.19139 4.20590 4.20834 4.21855 4.22695 4.23614 4.24579 4.24815 4.25298 4.27107 4.27880 4.29395 4.30015 4.30958 4.31567 4.32321 4.32734 4.33894 4.34141 4.34373 4.35538 4.36210 4.36540 4.37300 4.38318 4.39826 4.39973 4.40576 4.40930 4.42246 4.42430 4.42754 4.43564 4.44512 4.45173 4.45528 4.45777 4.47035 4.47148 4.47937 4.48898 4.49104 4.50303 4.50679 4.51041 4.51355 4.52867 4.53538 4.54607 4.55371 4.55824 4.56690 4.57700 4.59156 4.59636 4.61778 4.61946 4.62809 4.62998 4.63345 4.63949 4.64205 4.65453 4.68074 4.68551 4.70533 4.70750 4.72106 4.72528 4.73348 4.74666 4.75318 4.75864 4.76495 4.77479 4.79075 4.80626 4.81677 4.82855 4.84282 4.85956 4.86564 4.87291 4.89630 4.90194 4.92476 4.95597 4.96812 5.01575 5.02521 5.03828 5.04117 5.05462 5.07188 5.08863 5.11845 5.13533 5.16710 5.18765 5.20036 5.22276 5.23578 5.23749 5.31253 5.33044 5.34184 5.36547 5.40563 5.42910 5.45255 5.46344 5.47657 5.50467 5.53700 5.54237 5.56840 5.59013 5.61251 5.65660 5.66684 5.68608 5.70503 5.74301 5.74555 5.77267 5.78805 5.81446 5.82314 5.84108 5.84275 5.85201 5.86288 5.86627 5.87120 5.88677 5.89402 5.90593 5.92227 5.93287 5.94249 5.95735 5.96138 5.96480 5.98295 6.00712 6.02098 6.06704 6.12307 6.14497 6.15450 6.23586 6.26842 6.31964 6.35687 6.42158 6.50496 6.58457 6.64924 6.70172 6.91342 7.02045 7.07782 7.12369 7.12906 7.13946 7.15043 7.18830 7.20147 7.20918 7.21358 7.22570 7.23788 7.24728 7.26981 7.29048 7.29283 7.32080 7.32395 7.33185 7.34438 7.35567 7.35776 7.36794 7.37109 7.38039 7.40789 7.41398 7.41920 7.43308 7.44306 7.45208 7.45720 7.46379 7.47380 7.47766 7.49191 7.49571 7.52097 7.54454 7.55073 7.56254 7.58301 7.60911 7.62073 7.62625 7.63708 7.66400 7.66784 7.69230 7.70101 7.70843 7.72212 7.73957 7.76692 7.79342 7.80600 7.85044 7.86956 7.88250 7.88994 7.92298 7.92976 7.95798 7.97043 7.97884 7.98360 7.98534 7.99032 7.99444 8.00605 8.02445 8.03580 8.06192 8.08374 8.10388 8.11091 8.11490 8.14665 8.17994 8.19252 8.21551 8.24587 8.25375 8.29906 8.31878 8.33462 8.34889 8.36277 8.39479 8.43376 8.44003 8.46625 8.49777 8.50379 8.52777 8.58009 8.62798 8.71745 8.81417 8.83456 9.38850 9.39610 10.66915 10.74526 11.00148 11.27955 11.47658 14.40467 14.47587 14.49677 14.50215 14.52922 14.53912 14.58815 14.69691 14.70535 14.79595 14.85698 14.93831 15.09856 15.17364 15.25931 24.02963 24.21992 24.33070 24.39381 24.44718 24.49957 24.52391 24.55720 24.96305 24.97139 24.98156 24.98538 25.09442 25.19627 25.36327 25.37382 25.38266 25.40942 25.76910 25.79612 36.23433 50.26432 50.48765 50.50529 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 O O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.549682 -0.830184 -0.838667 0.856467 -0.136245 0.254794 0.148879 -0.004661 0.468337 -0.484293 -0.396637 0.969708 -0.415824 -0.416425 1.106639 -0.748990 -0.615585 -0.216172 -0.432282 -0.278587 -0.491457 -0.450359 -0.311280 -0.153920 0.205478 0.160344 0.200983 0.184152 0.179326 0.164002 0.147058 0.145589 0.190078 0.134635 0.275733 0.187826 0.181411 0.162638 0.150913 0.158058 0.151817 0.153703 0.150228 0.152480 0.176407 0.187000 0.166566 -0.00000 -6.0431 0.5579 -2.6627 6.6272 -154.1940 -131.2145 -141.7509 14.5659 -6.5619 -7.4497 -11.8075 11.1719 0.6356 14.5659 -6.5619 -7.4497 -83.2083 0.0875 -14.6923 16.6208 40.2827 -27.8026 -3.0598 -7.0178 -11.6254 11.6535 -4077.9394 -3680.4529 -1366.4761 265.2185 20.7730 64.6420 -154.3794 -43.5535 -28.6587 -1203.8688 -858.6457 -895.2780 -52.1908 -0.0445 14.2410 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-300 APULGAR 2022-07-12T00:00:00.000 0 Single Point benalaxyl CONF27 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1056.8758735 RMSD=2.175e-09 Dipole=-2.2084654,-0.9971265,-0.9626333 Quadrupole=-13.9626048,11.5241838,2.438421,-0.477622,-2.0732943,-8.5738904 PG=C01 [X(C20H23N1O3)] 0 1.914864056 1.4752010017 -1.0931532677 0 1.7534649977 0.8344252192 1.748352508 0 3.9824475341 0.7509665451 -0.5887655951 0 0.8237427381 -0.6353456058 0.3022226109 0 2.1173272682 -0.7906785459 -0.3970134776 0 -0.2417228716 -1.538729941 -0.0605085036 0 -0.9619373583 -1.2986862675 -1.2486419435 0 -0.524319707 -2.6464581102 0.7593181277 0 0.7532028499 0.2230605088 1.359117178 0 -0.6119703561 0.4855447441 1.9824476338 0 3.0621560146 -1.7655937548 0.3010270322 0 2.7866944881 0.5605991024 -0.6649894053 0 -1.9697616328 -2.1965911706 -1.6049933195 0 -1.5487666407 -3.5167396519 0.3648947577 0 -1.4593358482 1.3517118445 1.0684287663 0 -0.6826908944 -0.0999320612 -2.1160384371 0 0.1882594195 -2.9207590758 2.061743032 0 -2.2632066122 -3.2995284935 -0.80630304 0 -0.9942992038 2.60547139 0.6519510475 0 -2.6960397745 0.9010683696 0.6000126703 0 -1.7503174372 3.3890080903 -0.2172145756 0 -3.4553554403 1.6844889341 -0.2693029275 0 -2.9838274445 2.9297127109 -0.6827222556 0 2.4288676037 2.802572437 -1.3384672054 0 1.8766389096 -1.1851247215 -1.3880287718 0 -0.4200296346 0.9968835165 2.9272301248 0 -1.1352082138 -0.4441726442 2.2017400365 0 3.3258819952 -1.4080813252 1.2973788807 0 2.5842722647 -2.7430665263 0.3840300874 0 3.9777271027 -1.879526504 -0.2818852333 0 -2.5384531807 -2.0179089223 -2.511492171 0 -1.7793726232 -4.3729751996 0.990681016 0 0.2228838654 -0.2422804836 -2.7152183239 0 -1.511958176 0.0718051989 -2.8044677441 0 -0.5302770971 0.7987243157 -1.5198230057 0 1.0698196821 -2.301162978 2.2108461816 0 -0.4867823905 -2.7461616461 2.9064625258 0 0.4993721709 -3.9678029338 2.1112562565 0 -3.0527583147 -3.9848184922 -1.0959050868 0 -0.0302884437 2.9614209361 1.0002190996 0 -3.0595673358 -0.0745410215 0.9040911596 0 -1.3752901635 4.3564594852 -0.5338286995 0 -4.4108936014 1.3172036461 -0.6282434324 0 -3.5712286089 3.5376953029 -1.3622959442 0 2.8567208686 3.212430899 -0.4219415427 0 1.5690035502 3.3904429187 -1.653169099 0 3.1839612717 2.7808663743 -2.1260629035