Gaussian 16 GINC-DEPAZ14 APULGAR Optimization mefenacet CONF13 octanol EM64L-G16RevC.01 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 78 78 554 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C16H14N2O2S)] C1[X(C16H14N2O2S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 284.24839999999983 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5715,2.9391,-.6909;-.8114,1.8756,-.8984;-1.769,1.3984,1.5682;-2.2192,-.7583,1.1083;.8803,.5016,-.1258;-2.2464,-1.8356,.1813;-1.8923,.4995,.7533;-1.7135,.7888,-.7332;2.8011,1.852,-.1074;2.2286,.594,.139;-2.3622,-1.0617,2.5245;-3.319,-1.9844,-.6879;-1.2031,-2.7548,.1677;.4335,1.622,-.5521;4.1468,2.1018,.114;3.0293,-.4379,.6186;-3.3347,-3.0394,-1.59;-1.2316,-3.8154,-.7248;4.9279,1.0624,.594;4.3729,-.194,.8427;-2.2939,-3.9565,-1.6085;-1.3714,-.0708,-1.3087;-2.6613,1.1278,-1.153;-2.7405,-2.0744,2.6305;-3.0724,-.384,2.9957;-1.4104,-.9885,3.0513;-4.1366,-1.2745,-.661;-.3682,-2.633,.8469;4.5791,3.0751,-.0779;2.5968,-1.4115,.811;-4.1671,-3.1477,-2.2731;-.4171,-4.528,-.7363;5.9808,1.2306,.7777;5.0031,-.9897,1.2177;-2.3101,-4.7812,-2.3092; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4393042/Gau-32060.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4393042/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/mefenacet/o #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 mefenacet CONF13 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 32 16 16 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 -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 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 21 9 14 8 14 7 6 7 11 10 14 12 13 8 22 23 10 15 16 24 25 26 17 27 18 28 19 29 20 30 21 31 21 32 20 33 34 35 1.7419 1.7461 1.422 1.3169 1.2195 1.4215 1.3472 1.4554 1.3772 1.2793 1.3886 1.3906 1.525 1.0895 1.0907 1.404 1.3865 1.3914 1.0863 1.0888 1.0904 1.3882 1.0831 1.3864 1.0832 1.3859 1.0822 1.3838 1.0826 1.3873 1.0822 1.389 1.0823 1.3958 1.082 1.0821 1.0823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 8 6 6 7 10 4 4 12 3 3 4 2 2 2 7 7 22 1 1 10 5 5 9 4 4 4 24 24 25 6 6 17 6 6 18 1 1 2 9 9 19 10 10 20 12 12 21 13 13 21 15 15 20 16 16 19 17 17 18 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 14 7 11 11 14 12 13 13 4 8 8 7 22 23 22 23 23 10 15 15 9 16 16 24 25 26 25 26 26 17 27 27 18 28 28 2 5 5 19 29 29 20 30 30 21 31 31 21 32 32 20 33 33 19 34 34 18 35 35 87.8629 114.9613 122.7064 118.3456 118.3499 110.3138 120.2789 119.5385 120.1714 122.459 119.9733 117.546 109.4317 110.0221 105.6048 113.7075 109.4103 108.3413 109.2758 128.7739 121.9497 115.1925 125.4421 119.3653 108.8742 110.8242 111.7323 108.1138 108.6292 108.5759 119.7984 119.8239 120.3772 119.7708 119.8517 120.3746 116.7431 117.3549 125.902 117.8523 121.426 120.7216 118.9352 119.8905 121.1743 120.1705 119.6653 120.1622 120.2032 119.6728 120.1214 120.8435 119.3826 119.7739 121.0539 119.4671 119.4789 119.8729 120.0775 120.0495 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 9 9 14 14 14 8 8 7 7 11 11 6 6 11 11 6 6 6 7 7 7 14 14 10 10 4 4 13 13 4 4 12 12 3 3 3 4 4 4 1 1 15 15 1 1 10 10 5 5 9 9 6 6 27 27 6 6 28 28 9 9 29 29 10 10 30 30 12 12 31 31 13 13 32 32 15 15 33 33 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 14 14 8 8 8 14 14 6 6 6 6 7 7 7 7 11 11 11 11 11 11 10 10 14 14 12 12 12 12 13 13 13 13 8 8 8 8 8 8 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 20 10 15 2 5 7 22 23 1 5 12 13 12 13 3 8 3 8 24 25 26 24 25 26 9 16 1 2 17 27 17 27 18 28 18 28 2 22 23 2 22 23 5 16 5 16 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 20 33 20 33 19 34 19 34 18 35 18 35 17 35 17 35 16 34 16 34 -0.103 -179.8271 -179.8551 0.1041 67.8405 -57.7743 -174.4868 -178.2218 1.823 -78.0976 103.1209 110.9245 -67.8571 -174.1508 7.5496 -3.1732 178.5272 -15.3288 -134.1165 104.6511 173.2944 54.5066 -66.7258 -0.02 179.8644 -0.0679 179.8871 179.9436 0.1973 -1.2826 178.9711 179.3155 -1.3081 0.5326 179.909 28.7714 152.2372 -86.4896 -152.8849 -29.4191 91.8541 0.0944 -179.7976 179.8409 -0.0511 179.6351 -0.2424 -0.058 -179.9355 -179.7691 0.156 0.111 -179.964 1.124 -179.3975 -179.1311 0.3474 0.38 179.7892 -178.9931 0.4161 0.1067 -179.866 179.9851 0.0123 -0.0637 179.8694 -179.9878 -0.0546 -0.2165 179.699 -179.6924 0.2231 -0.5383 179.5462 -179.9447 0.1398 -0.0475 -179.9807 179.9251 -0.008 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 575 A 554 A 882 575 1739.7984238482 35 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= 554 RedAO= T EigKep= 1.05D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 6.99D-07 NBFU= 553 Berny optimization. local minimum Step number 35 out of a maximum of 188 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00038 0.00223 0.00369 0.00669 0.01606 0.01941 0.02079 0.02105 0.02164 0.02199 0.02214 0.02215 0.02225 0.02230 0.02238 0.02245 0.02248 0.02250 0.02252 0.02258 0.02262 0.02273 0.02276 0.02286 0.02531 0.03132 0.03527 0.03903 0.06359 0.07036 0.07267 0.07421 0.11204 0.13688 0.15166 0.15671 0.15886 0.15958 0.15997 0.16000 0.16001 0.16005 0.16007 0.16018 0.16105 0.16718 0.20261 0.21420 0.21981 0.22002 0.22221 0.22718 0.23572 0.23989 0.24181 0.24553 0.24886 0.25200 0.25733 0.27040 0.28479 0.29658 0.31120 0.31966 0.34625 0.34726 0.34818 0.34980 0.35338 0.35606 0.35639 0.35685 0.35718 0.35727 0.35735 0.35740 0.35752 0.35805 0.36640 0.37256 0.39498 0.42424 0.43179 0.43298 0.43462 0.44924 0.46647 0.46945 0.47571 0.47664 0.47764 0.47989 0.48151 0.48799 0.52486 0.60787 0.62916 0.69857 0.94686 -3.12082842e-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 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 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 3.33469 3.34818 2.71826 2.51737 2.32733 2.71630 2.55543 2.77659 2.63085 2.43228 2.63585 2.63819 2.89764 2.05913 2.05887 2.67059 2.63069 2.64050 2.05685 2.06706 2.06140 2.63577 2.04882 2.63218 2.04867 2.63376 2.04771 2.62960 2.04837 2.63513 2.04903 2.63847 2.04906 2.64910 2.04860 2.04891 2.04912 1.52774 2.02750 2.14217 2.07067 2.06824 1.92554 2.09584 2.08529 2.10192 2.14125 2.10862 2.03330 1.92736 1.91858 1.83040 1.95732 1.91723 1.90867 1.90817 2.24850 2.12651 2.01394 2.18594 2.08331 1.89391 1.93227 1.92183 1.90530 1.90984 1.90053 2.08883 2.08615 2.10821 2.08829 2.08450 2.11035 2.02493 2.04938 2.20885 2.05870 2.11467 2.10982 2.07694 2.08795 2.11830 2.09613 2.08922 2.09781 2.09704 2.08942 2.09670 2.10895 2.08326 2.09097 2.11196 2.08539 2.08583 2.09406 2.09471 2.09441 -0.00195 -3.14130 -3.13414 0.00011 1.22334 -0.94538 -2.99542 -3.07827 0.07143 -1.27566 1.88362 1.79498 -1.32892 3.06034 -0.07753 -0.01039 3.13493 0.25530 -1.83533 2.34525 -2.95420 1.23835 -0.86426 -0.00343 3.13631 0.00180 3.13518 -3.13863 0.00410 -0.01490 3.12783 3.13139 -0.02010 0.00755 3.13925 0.32473 2.47104 -1.68579 -2.82051 -0.67420 1.45216 0.00348 -3.13638 -3.14016 0.00317 3.13665 -0.00288 -0.00246 3.14120 3.14148 -0.00092 -0.00203 3.13875 0.01179 -3.13682 -3.13096 0.00361 0.00293 3.13634 -3.12862 0.00479 0.00071 -3.14011 3.14024 -0.00058 0.00035 3.14106 -3.14042 0.00030 -0.00141 3.13879 -3.13595 0.00425 -0.00599 3.13700 -3.13936 0.00363 0.00033 -3.14039 3.14115 0.00044 -0.00001 0.00001 0.00002 -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 -0.00000 -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 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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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-0.00001 -0.00007 0.00000 0.00001 -0.00001 -0.00003 -0.00000 -0.00000 -0.00001 0.00005 0.00026 0.00020 0.00043 -0.00090 0.00010 0.00018 0.00011 -0.00029 -0.00046 -0.00023 0.00069 -0.00009 -0.00008 -0.00026 0.00008 0.00039 -0.00006 0.00002 -0.00002 0.00001 -0.00008 0.00006 0.00002 0.00011 0.00014 -0.00000 -0.00023 0.00005 -0.00008 0.00015 -0.00002 -0.00013 0.00014 -0.00002 -0.00012 -0.00004 -0.00008 0.00013 -0.00000 0.00000 -0.00000 -0.00001 0.00005 -0.00004 0.00003 -0.00005 0.00002 0.00005 -0.00002 -0.00004 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00009 0.00005 0.00004 0.00006 -0.00001 0.00006 -0.00002 -0.00062 -0.00060 -0.00036 -0.00095 -0.00086 0.01115 0.01102 0.00677 0.00663 -0.00473 -0.00612 -0.00041 -0.00180 0.00444 0.00456 0.00457 0.00029 0.00041 0.00042 0.00007 0.00005 -0.00002 -0.00011 -0.00040 -0.00058 -0.00026 -0.00044 0.00012 0.00019 -0.00002 0.00005 0.00195 0.00184 0.00210 0.00331 0.00320 0.00346 -0.00009 -0.00007 -0.00002 -0.00001 0.00009 -0.00005 0.00001 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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 -0.00001 -0.00000 -0.00003 -0.00004 0.00007 0.00000 0.00001 0.00000 -0.00001 0.00003 -0.00002 -0.00001 0.00000 -0.00002 0.00003 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -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 0.00008 0.00004 -0.00006 -0.00008 -0.00001 -0.00001 -0.00000 -0.00009 -0.00006 -0.00005 -0.00008 -0.00009 -0.00012 0.00005 0.00004 0.00010 0.00009 0.00020 0.00021 0.00020 0.00016 0.00017 0.00016 0.00001 -0.00003 0.00006 0.00003 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00002 0.00010 0.00008 0.00006 0.00011 0.00009 0.00007 -0.00007 -0.00003 -0.00003 0.00000 0.00004 0.00001 -0.00000 -0.00003 0.00004 0.00003 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 3.33468 3.34821 2.71832 2.51736 2.32733 2.71631 2.55543 2.77659 2.63085 2.43226 2.63586 2.63820 2.89763 2.05913 2.05887 2.67059 2.63069 2.64050 2.05686 2.06706 2.06139 2.63577 2.04882 2.63217 2.04867 2.63376 2.04771 2.62961 2.04837 2.63512 2.04903 2.63847 2.04905 2.64910 2.04860 2.04891 2.04912 1.52773 2.02750 2.14213 2.07063 2.06830 1.92555 2.09584 2.08530 2.10191 2.14128 2.10860 2.03330 1.92736 1.91856 1.83043 1.95733 1.91722 1.90866 1.90818 2.24850 2.12650 2.01393 2.18593 2.08332 1.89393 1.93226 1.92183 1.90528 1.90983 1.90054 2.08884 2.08614 2.10820 2.08829 2.08449 2.11036 2.02492 2.04938 2.20885 2.05870 2.11467 2.10981 2.07693 2.08796 2.11829 2.09613 2.08923 2.09781 2.09704 2.08942 2.09669 2.10896 2.08326 2.09097 2.11196 2.08539 2.08584 2.09407 2.09471 2.09441 -0.00187 -3.14126 -3.13420 0.00003 1.22333 -0.94539 -2.99542 -3.07837 0.07137 -1.27571 1.88355 1.79489 -1.32904 3.06040 -0.07748 -0.01029 3.13502 0.25551 -1.83512 2.34545 -2.95404 1.23852 -0.86410 -0.00342 3.13628 0.00186 3.13521 -3.13864 0.00409 -0.01488 3.12785 3.13140 -0.02009 0.00753 3.13923 0.32483 2.47112 -1.68572 -2.82040 -0.67411 1.45223 0.00341 -3.13641 -3.14020 0.00317 3.13669 -0.00287 -0.00246 3.14116 3.14152 -0.00089 -0.00203 3.13873 0.01178 -3.13684 -3.13096 0.00361 0.00293 3.13634 -3.12862 0.00479 0.00070 -3.14013 3.14027 -0.00056 0.00034 3.14106 -3.14041 0.00031 -0.00142 3.13880 -3.13595 0.00426 -0.00598 3.13699 -3.13935 0.00362 0.00034 -3.14038 3.14117 0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.000719 0.000188 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.192056e-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 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 21 9 14 8 14 7 6 7 11 10 14 12 13 8 22 23 10 15 16 24 25 26 17 27 18 28 19 29 20 30 21 31 21 32 20 33 34 35 1.7646 1.7718 1.4384 1.3321 1.2316 1.4374 1.3523 1.4693 1.3922 1.2871 1.3948 1.3961 1.5334 1.0896 1.0895 1.4132 1.3921 1.3973 1.0884 1.0938 1.0908 1.3948 1.0842 1.3929 1.0841 1.3937 1.0836 1.3915 1.0839 1.3945 1.0843 1.3962 1.0843 1.4018 1.0841 1.0842 1.0843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 8 6 6 7 10 4 4 12 3 3 4 2 2 2 7 7 22 1 1 10 5 5 9 4 4 4 24 24 25 6 6 17 6 6 18 1 1 2 9 9 19 10 10 20 12 12 21 13 13 21 15 15 20 16 16 19 17 17 18 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 14 7 11 11 14 12 13 13 4 8 8 7 22 23 22 23 23 10 15 15 9 16 16 24 25 26 25 26 26 17 27 27 18 28 28 2 5 5 19 29 29 20 30 30 21 31 31 21 32 32 20 33 33 19 34 34 18 35 35 87.5328 116.1671 122.7371 118.6405 118.5012 110.3255 120.0825 119.4784 120.4313 122.6847 120.8152 116.4998 110.4297 109.9268 104.874 112.1463 109.8491 109.359 109.3301 128.8297 121.8401 115.3901 125.2449 119.3649 108.5133 110.7108 110.1125 109.1657 109.426 108.8925 119.6812 119.5274 120.7913 119.6503 119.4329 120.9144 116.0199 117.421 126.5575 117.9546 121.1615 120.8838 118.9997 119.6308 121.3694 120.0996 119.7033 120.1958 120.1513 119.7151 120.1319 120.8342 119.362 119.8038 121.0063 119.4842 119.5095 119.981 120.0179 120.0011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 9 9 14 14 14 8 8 7 7 11 11 6 6 11 11 6 6 6 7 7 7 14 14 10 10 4 4 13 13 4 4 12 12 3 3 3 4 4 4 1 1 15 15 1 1 10 10 5 5 9 9 6 6 27 27 6 6 28 28 9 9 29 29 10 10 30 30 12 12 31 31 13 13 32 32 15 15 33 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 14 14 8 8 8 14 14 6 6 6 6 7 7 7 7 11 11 11 11 11 11 10 10 14 14 12 12 12 12 13 13 13 13 8 8 8 8 8 8 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 10 15 2 5 7 22 23 1 5 12 13 12 13 3 8 3 8 24 25 26 24 25 26 9 16 1 2 17 27 17 27 18 28 18 28 2 22 23 2 22 23 5 16 5 16 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 20 33 20 33 19 34 19 34 18 35 18 35 17 35 17 35 16 34 16 -0.1115 -179.9834 -179.573 0.0063 70.0922 -54.1665 -171.6248 -176.3721 4.0928 -73.0898 107.9237 102.8447 -76.1417 175.3447 -4.4419 -0.5953 179.6181 14.6278 -105.1567 134.3727 -169.2632 70.9523 -49.5182 -0.1963 179.6975 0.1033 179.6327 -179.8305 0.2349 -0.8538 179.2116 179.4155 -1.1516 0.4327 179.8656 18.6059 141.5804 -96.5884 -161.6033 -38.6287 83.2024 0.1992 -179.7012 -179.9181 0.1814 179.7167 -0.1649 -0.1411 179.9773 179.9936 -0.0529 -0.1165 179.837 0.6757 -179.7267 -179.3906 0.2071 0.1677 179.6989 -179.2566 0.2746 0.0406 -179.9153 179.9226 -0.0334 0.02 179.9697 -179.9327 0.0171 -0.081 179.8392 -179.6766 0.2435 -0.343 179.7369 -179.8721 0.2077 0.0189 -179.9308 179.9747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0341148610 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 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.5715,2.9391,-.6909;-.8114,1.8756,-.8984;-1.769,1.3984,1.5682;-2.2192,-.7583,1.1083;.8803,.5016,-.1258;-2.2464,-1.8356,.1813;-1.8923,.4994,.7534;-1.7135,.7888,-.7332;2.8011,1.852,-.1074;2.2286,.594,.139;-2.3623,-1.0617,2.5245;-3.319,-1.9844,-.6879;-1.2031,-2.7549,.1677;.4335,1.622,-.552;4.1468,2.1018,.114;3.0293,-.4379,.6186;-3.3347,-3.0394,-1.59;-1.2316,-3.8154,-.7248;4.9279,1.0624,.594;4.3729,-.194,.8427;-2.2939,-3.9565,-1.6085;-1.3714,-.0708,-1.3087;-2.6613,1.1278,-1.153;-2.7405,-2.0744,2.6305;-3.0724,-.384,2.9957;-1.4104,-.9885,3.0513;-4.1366,-1.2745,-.661;-.3682,-2.633,.8469;4.5791,3.0751,-.0779;2.5968,-1.4115,.811;-4.1671,-3.1477,-2.2731;-.4171,-4.528,-.7363;5.9808,1.2305,.7777;5.0031,-.9897,1.2177;-2.3101,-4.7812,-2.3092; 0.000000 2.617729 0.000000 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9.924245 7.873052 1.394451 1.396217 10.155745 9.222214 0.000000 4.309954 2.079626 3.231230 2.657943 2.621290 2.561229 2.190493 1.089647 4.804013 3.976289 4.091143 3.069565 3.033868 2.606100 6.161480 4.856723 3.850465 3.826625 6.739136 6.187127 4.176752 0.000000 4.653795 2.015124 2.973182 2.916268 3.792630 3.065442 2.161651 1.089508 5.661091 5.147918 4.260792 2.970086 4.104760 3.216373 7.050685 6.236166 3.951366 4.863332 7.858461 7.508130 4.799087 1.778039 0.000000 7.540966 5.680999 3.780720 2.087865 5.425046 2.531102 3.307600 4.537852 7.547724 6.421450 1.088439 3.475328 2.915533 5.935282 8.694555 6.648591 4.462442 4.036814 8.840620 7.912090 4.693293 4.597393 4.952414 0.000000 7.125871 5.212956 2.879801 2.119466 5.523188 3.129038 2.814711 4.226866 7.460911 6.586520 1.093843 3.714819 4.088606 5.678710 8.653392 7.104229 4.981823 5.261226 9.031900 8.334843 5.635604 4.697997 4.455119 1.778463 0.000000 6.330933 4.895709 2.605222 2.109762 4.467687 3.296372 2.660733 4.121995 6.288472 5.302432 1.090844 4.398236 3.794487 4.935177 7.363166 5.603279 5.605249 5.142520 7.560332 6.771087 5.914216 4.415824 4.753905 1.778881 1.777397 0.000000 7.163422 4.558241 4.087647 2.666640 5.699479 2.147471 3.136301 3.216267 7.899058 7.077067 3.569964 1.084189 3.399982 5.551199 9.276121 7.857167 2.160819 3.875748 9.861442 9.229597 3.404086 3.405155 2.696618 3.811338 3.534385 4.544049 0.000000 6.682654 5.033757 4.486299 2.654068 4.135628 2.147504 3.552613 3.953764 6.382472 5.051197 3.182808 3.399086 1.084108 4.992282 7.490097 5.066230 3.876677 2.160327 7.475382 6.387909 3.405428 3.335479 4.625397 2.871328 4.205839 3.451416 4.285938 0.000000 3.091802 5.623329 6.768940 8.164755 4.532877 8.923814 7.141165 6.800689 2.161774 3.436378 8.826002 9.832762 9.011481 4.449346 1.083601 3.916628 10.729856 9.988838 2.160342 3.416601 10.803164 6.907518 7.622558 9.583605 9.405364 8.196680 9.979822 8.484693 0.000000 4.746197 5.070121 5.284660 5.276609 2.743523 5.667897 5.065230 5.162093 3.409181 2.150589 5.753799 6.925426 5.132991 3.982648 3.916953 1.083949 7.610895 6.032781 3.419872 2.163709 7.222835 4.717661 6.236221 6.029742 6.728753 5.180888 7.520317 4.267829 5.000552 0.000000 8.794335 6.240236 6.365964 4.600681 7.147038 3.393672 5.247885 4.916891 9.407252 8.479493 5.503783 2.149401 3.876977 7.149697 10.756145 9.102147 1.084301 3.400616 11.230624 10.480451 2.154333 4.606078 4.396925 5.341108 5.669147 6.496770 2.487102 4.960960 11.511481 8.625479 0.000000 8.420719 6.608948 6.633308 4.593048 5.984108 3.393182 5.511923 5.439468 8.185954 6.888048 5.254288 3.875965 2.147830 6.737076 9.270010 6.844354 3.399925 1.084313 9.213790 8.095350 2.155256 4.567306 5.796872 4.704499 6.104763 5.778752 4.960048 2.487368 10.253589 6.006431 4.297903 0.000000 4.986992 7.077529 7.812293 8.801989 5.262437 9.471121 8.076032 7.946093 3.372491 3.875152 9.274774 10.588712 9.226003 5.755831 2.144611 3.407859 11.392727 10.145568 1.084073 2.156631 11.191036 7.817933 8.927053 9.829560 10.028881 8.519949 10.943719 8.472665 2.481532 4.310312 12.302756 10.174461 0.000000 5.594902 6.869755 7.225222 7.634904 4.611118 8.137753 7.260221 7.312487 3.849110 3.385949 7.992435 9.383630 7.615500 5.585851 3.406586 2.144076 10.076306 8.461390 2.153617 1.084235 9.661276 6.967920 8.380062 8.317674 8.901516 7.255410 9.925363 6.722400 4.304264 2.489489 11.074878 8.328730 2.474722 0.000000 9.335973 7.100285 7.360581 5.306551 7.262979 3.869183 6.149857 5.815128 9.529702 8.401567 6.141155 3.399161 3.399086 7.643407 10.753926 8.683238 2.152485 2.153896 10.952120 10.000321 1.084348 5.085725 5.702948 5.684669 6.672362 6.969025 4.301403 4.302325 11.631778 8.009303 2.482279 2.482728 11.967960 10.395417 0.000000 C16H14N2O2S 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 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9677,-1.7028,-.8548;-.3298,-1.8571,-.903;.5261,-1.8467,1.668;2.2446,-.425,1.2562;-1.2523,.1828,-.2238;3.1274,.2191,.3224;1.2296,-1.2295,.8674;.9897,-1.3472,-.6425;-3.5989,-.1372,-.3404;-2.5209,.7282,-.0468;2.5079,-.2734,2.6938;4.0896,-.5267,-.3584;3.027,1.5967,.1202;-1.342,-1.0362,-.6271;-4.9238,.2702,-.2116;-2.7857,2.0291,.389;4.9443,.1074,-1.26;3.8889,2.2264,-.7748;-5.1678,1.5715,.2236;-4.1086,2.4404,.5205;4.8456,1.4827,-1.4682;1.1283,-.396,-1.1558;1.6652,-2.0888,-1.0677;3.2164,.5413,2.8314;2.9325,-1.1923,3.1083;1.5821,-.0423,3.2224;4.1631,-1.5937,-.1806;2.2718,2.1603,.6562;-5.742,-.4025,-.4401;-1.9622,2.6957,.6179;5.6895,-.4727,-1.7928;3.8086,3.2956,-.9363;-6.1911,1.9122,.3333;-4.323,3.448,.8585;5.5125,1.9747,-2.1675; 0.5599027 0.1502053 0.1388429 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= 570 570 570 570 570 MxSgAt= 35 MxSgA2= 35. 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= 554 RedAO= T EigKep= 1.19D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 8.13D-07 NBFU= 553 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= 570 570 570 570 570 MxSgAt= 35 MxSgA2= 35. 1 1.46844212e+00 1.64965142e+00 -6.75679034e-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 16 8 8 7 7 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 -0.000126657 0.014877277 -0.004373584 -0.007292696 0.009220466 -0.006710373 0.001693443 0.013884368 0.012765876 -0.000168428 0.001856685 0.000684283 -0.003806095 -0.011613649 0.001851788 -0.000788962 -0.004339133 -0.002268347 -0.002773030 -0.007938770 -0.008451181 -0.007859994 -0.005917743 -0.004228671 0.004921733 0.001795658 0.000720811 0.003635297 -0.003750561 0.001978848 -0.001981937 -0.003294244 0.007848692 -0.004423430 0.002988169 -0.000700377 0.004427344 -0.000186841 0.003168855 0.001617550 0.002065146 -0.000450638 0.002409687 0.004222836 -0.000727422 -0.001611773 -0.005001675 0.001188922 -0.004039407 -0.000484949 -0.003076353 0.003845623 -0.003170163 -0.000001396 0.005163328 0.000379991 0.000978137 0.003419402 -0.003597780 0.001787304 -0.000013484 -0.003941215 -0.003442412 0.001063509 0.000142503 0.001402628 -0.000065632 0.000894224 0.000811518 -0.000508220 -0.001810349 -0.000717399 -0.000729888 0.002555196 -0.000143248 0.002502109 0.001144003 0.000304938 -0.000254424 0.001042170 0.000512059 0.000038967 0.000749425 0.000697100 0.000132040 0.001136517 -0.000303121 -0.000830635 -0.000706088 0.000061329 -0.001244335 -0.000143084 -0.000933890 0.001146153 -0.000952852 -0.000019561 0.001533680 0.000217327 0.000245001 0.000998115 -0.001152625 0.000520547 -0.000028952 -0.001170239 -0.000980663 0.014877277 0.003963250 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1276.59674849875 -1276.59707094826 -0.000322449506 -1276.59706464083 0.000006307427 -1276.59707686732 -0.000012226489 -1276.59707700151 -0.000000134197 -1276.59707705476 -0.000000053245 -1276.59707705992 -0.000000005158 -1276.59707706014 -0.000000000226 -1276.59707706033 -0.000000000188 -1276.59707706034 -0.000000000004 -1276.59707706028 0.000000000057 -1276.59707706 11 1.272320425203e+03 -6.396387990259e+03 2.145994006781e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246051501 LenY= 4245720301 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) PT225374.900S 2022-11-14T14:01:57.000 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 S O O N N 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 -0.186530 -0.073118 -0.418322 0.361813 0.160636 -1.017005 0.095519 -0.219926 1.739109 -1.633195 -0.210313 0.316840 0.375839 0.114941 -0.145535 -0.314091 -0.349307 -0.479976 -0.004899 -0.544381 -0.051157 0.233739 0.229438 0.183623 0.184553 0.187266 0.157796 0.170549 0.167985 0.160272 0.162944 0.163121 0.161097 0.159489 0.161184 -0.00000 -88.88828 -19.18947 -19.10335 -14.35887 -14.32102 -10.30572 -10.28657 -10.24427 -10.22414 -10.21937 -10.21629 -10.19835 -10.18730 -10.18509 -10.18441 -10.18357 -10.18334 -10.18224 -10.18020 -10.17892 -10.17837 -7.97453 -5.93766 -5.93434 -5.92947 -1.11627 -1.05270 -0.97184 -0.95737 -0.86211 -0.85929 -0.81393 -0.77415 -0.75948 -0.75810 -0.75132 -0.73073 -0.69873 -0.63837 -0.62568 -0.62034 -0.60797 -0.59271 -0.56213 -0.54112 -0.52450 -0.51995 -0.50625 -0.49499 -0.48508 -0.47913 -0.46303 -0.46128 -0.44881 -0.44503 -0.44082 -0.43109 -0.42945 -0.42463 -0.40555 -0.40350 -0.39457 -0.38432 -0.38013 -0.37075 -0.36575 -0.36260 -0.35727 -0.34772 -0.32739 -0.31252 -0.30159 -0.28646 -0.27217 -0.26833 -0.25489 -0.24508 -0.23678 -0.03212 -0.03162 -0.02517 -0.02214 -0.01213 0.00190 0.00349 0.01176 0.01840 0.02035 0.02408 0.02602 0.03174 0.04057 0.04246 0.04582 0.04833 0.05095 0.05470 0.06201 0.06282 0.06640 0.06959 0.07284 0.07680 0.08006 0.08396 0.08962 0.09117 0.09269 0.10192 0.10321 0.10849 0.11244 0.11752 0.12142 0.12277 0.12558 0.12706 0.13183 0.13491 0.13675 0.14125 0.14353 0.14770 0.15057 0.15554 0.15774 0.15882 0.16338 0.16608 0.16805 0.17058 0.17482 0.17896 0.18296 0.18552 0.18712 0.18917 0.19269 0.19344 0.19837 0.20053 0.20206 0.20479 0.21084 0.21328 0.21428 0.21588 0.21762 0.22102 0.22213 0.22766 0.22917 0.23211 0.23394 0.23751 0.24032 0.24188 0.24472 0.24953 0.25145 0.25432 0.25593 0.26005 0.26425 0.26960 0.27355 0.27920 0.28127 0.28870 0.28938 0.29505 0.29826 0.30227 0.30403 0.31067 0.31369 0.31732 0.31973 0.32441 0.32831 0.33221 0.33433 0.33633 0.34043 0.34480 0.35044 0.35593 0.35750 0.36656 0.36947 0.37141 0.37755 0.38409 0.38746 0.39329 0.39804 0.41143 0.41405 0.42095 0.43212 0.44127 0.44709 0.46594 0.47139 0.48016 0.48810 0.49970 0.50761 0.51433 0.51990 0.52589 0.52834 0.53546 0.53926 0.54054 0.54361 0.55381 0.56133 0.56408 0.56763 0.57556 0.57924 0.58129 0.58347 0.59235 0.59333 0.59551 0.61139 0.61475 0.62266 0.63039 0.63803 0.64294 0.65162 0.66522 0.67511 0.67899 0.68203 0.68774 0.69451 0.69688 0.70011 0.70396 0.71137 0.71649 0.72314 0.72797 0.73201 0.73979 0.74431 0.74800 0.75662 0.76199 0.76623 0.77232 0.77750 0.78882 0.79742 0.81061 0.81408 0.81863 0.82555 0.82835 0.83233 0.83348 0.83677 0.84742 0.84978 0.85398 0.85991 0.87257 0.88053 0.88662 0.89964 0.90984 0.91550 0.91861 0.93185 0.94110 0.95039 0.95747 0.96173 0.96731 0.98922 1.00038 1.00264 1.01180 1.01431 1.02066 1.03154 1.03324 1.03858 1.03980 1.05599 1.06459 1.06854 1.07392 1.09039 1.09793 1.10881 1.12119 1.13720 1.14123 1.15225 1.16156 1.17030 1.19214 1.21037 1.22476 1.23812 1.25425 1.26144 1.27700 1.28990 1.29410 1.30077 1.31146 1.33367 1.33785 1.35531 1.39296 1.39930 1.41080 1.43746 1.44728 1.45646 1.48229 1.48450 1.49472 1.49937 1.50782 1.51171 1.51773 1.52638 1.54107 1.56338 1.56800 1.57061 1.57335 1.57558 1.57991 1.59033 1.60307 1.61266 1.62795 1.63389 1.64752 1.65202 1.65634 1.66125 1.66802 1.67661 1.68577 1.69460 1.70242 1.72618 1.73594 1.74195 1.74732 1.75339 1.75785 1.77112 1.77553 1.77985 1.80374 1.82558 1.83419 1.84519 1.87263 1.87675 1.88500 1.88780 1.89041 1.90083 1.90327 1.91198 1.91745 1.91900 1.92724 1.93643 1.94275 1.96013 1.96443 1.97262 1.98388 1.99444 2.00097 2.00735 2.01905 2.03169 2.03771 2.04345 2.04967 2.07180 2.08111 2.08579 2.09298 2.11370 2.11847 2.13653 2.16177 2.18616 2.20737 2.21534 2.22977 2.27229 2.28352 2.30294 2.32244 2.32389 2.35596 2.37852 2.39998 2.40265 2.41212 2.42065 2.42795 2.44084 2.45427 2.46135 2.48280 2.50771 2.53627 2.55278 2.55707 2.59246 2.60061 2.60837 2.61880 2.64540 2.65199 2.66602 2.66744 2.68001 2.69807 2.69945 2.70564 2.72443 2.72796 2.73206 2.74012 2.74571 2.76188 2.76896 2.77198 2.78474 2.78925 2.79263 2.80088 2.80220 2.81051 2.83408 2.83892 2.84810 2.86098 2.86422 2.88284 2.89664 2.89785 2.90223 2.91381 2.92854 2.93125 2.94456 2.94902 2.96662 2.98603 2.99300 3.02953 3.03520 3.04693 3.07054 3.07832 3.10888 3.13744 3.15075 3.17990 3.18889 3.21144 3.28731 3.33012 3.34108 3.35712 3.37286 3.38530 3.39374 3.41170 3.42509 3.46888 3.49562 3.50129 3.52971 3.55001 3.58216 3.59520 3.64250 3.65473 3.75954 3.78666 3.81403 3.84870 3.88876 3.90825 3.96851 3.98081 3.99537 4.01832 4.03190 4.04024 4.05951 4.06954 4.10815 4.14820 4.16484 4.17160 4.20655 4.49364 4.83108 4.84242 4.88212 5.00004 5.02053 5.04437 5.13379 5.24950 5.43303 5.76668 5.81144 7.99585 17.29508 17.52283 17.54736 23.57660 23.63384 23.82725 23.85101 23.91390 23.91906 23.94489 23.95312 23.96190 23.96557 24.03552 24.07304 24.09006 24.09144 24.17871 24.19047 35.59274 35.65917 49.92916 50.02854 189.16628 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 S O O N N 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 -0.202900 -0.073362 -0.416027 0.431525 0.146212 -1.188466 0.047275 -0.212196 1.648327 -1.431976 -0.211953 0.123071 0.643365 0.272910 -0.427808 -0.381445 -0.331305 -0.411336 -0.016743 -0.413560 -0.102034 0.240202 0.229122 0.186426 0.185919 0.188066 0.161560 0.169738 0.169661 0.157727 0.165300 0.165428 0.163297 0.162235 0.163744 -0.00000 1.79106122e+00 1.45417101e+00 -7.49910577e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.5524 3.6961 -1.9061 6.1660 -96.6802 -126.5187 -131.3600 -3.8000 -3.0529 8.3411 21.5061 -8.3324 -13.1737 -3.8000 -3.0529 8.3411 -18.9731 31.4291 10.3777 16.3894 -2.3134 -26.2337 39.7998 6.8380 -9.2168 -13.5980 -7389.9112 -1613.3525 -975.6938 -89.4232 -193.2013 -22.0420 42.7371 45.6224 13.4024 -1507.3435 -1510.6146 -472.1079 3.0171 -62.8353 24.1317 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1276.5970771 4.869E-9 4.885E-6 10.3752081,-2.0764122,-8.2987958,9.7671527,7.1542805,-3.0947485 C01 [X(C16H14N2O2S1)] -0.5940108 -2.2286915 -0.7516414 0.000005814 0.000003131 0.000001113 0.000016208 0.000011919 0.000009778 0.000004497 -0.000006267 0.000002790 0.000001540 -0.000001420 0.000013360 -0.000003153 0.000009313 -0.000003185 0.000003764 0.000003852 0.000006018 -0.000003995 0.000000772 -0.000001757 -0.000011008 -0.000007253 0.000008156 -0.000009164 0.000008189 -0.000002085 0.000001695 -0.000003966 -0.000002334 0.000001196 -0.000001504 -0.000002982 0.000001863 -0.000000914 0.000002138 0.000001267 -0.000005543 -0.000008176 -0.000009615 -0.000009859 0.000002221 -0.000001631 0.000003596 0.000000632 -0.000002759 -0.000000874 -0.000005882 -0.000003019 -0.000001012 -0.000001134 0.000001725 0.000002830 -0.000000264 0.000000126 -0.000000263 -0.000004742 0.000003659 0.000001706 -0.000005686 -0.000004119 0.000003258 -0.000000496 -0.000002363 0.000002433 0.000000014 -0.000006576 -0.000001904 0.000006091 0.000005718 -0.000004601 0.000001142 0.000004518 -0.000006544 0.000006518 0.000003813 -0.000006736 0.000002925 -0.000000024 0.000000046 0.000005877 0.000001603 -0.000000610 -0.000002977 -0.000000698 0.000001558 -0.000001814 0.000002355 0.000000199 -0.000005844 -0.000002838 0.000000847 0.000003353 -0.000000667 0.000001091 -0.000005771 0.000000416 0.000001439 -0.000006306 0.000001655 0.000000051 -0.000008204 -0.000001805 0.000003039 -0.000002490 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6626,2.9815,-.7649;-.5955,1.6301,-1.0085;-1.5609,1.2155,1.4893;-2.1478,-.9361,1.0763;1.2283,.4776,-.1032;-2.4229,-1.9905,.1389;-1.7166,.2875,.6947;-1.4284,.4761,-.7995;2.9996,2.0538,-.0824;2.5599,.7419,.2051;-2.4291,-1.1679,2.4996;-3.561,-1.9317,-.6654;-1.5546,-3.0806,.0568;.6672,1.5254,-.5971;4.306,2.4625,.1707;3.4557,-.1743,.7625;-3.8217,-2.9612,-1.5696;-1.8243,-4.1103,-.8416;5.185,1.5344,.7261;4.7623,.2301,1.0184;-2.9554,-4.0504,-1.6579;-.9621,-.4036,-1.2422;-2.3538,.6995,-1.3294;-2.5759,-2.2354,2.6535;-3.3323,-.6332,2.8076;-1.5911,-.8254,3.1082;-4.2322,-1.0845,-.5804;-.6736,-3.1086,.688;4.6316,3.4713,-.0545;3.1223,-1.1809,.9872;-4.7039,-2.9137,-2.1981;-1.1479,-4.955,-.9097;6.2074,1.8288,.9339;5.4638,-.4742,1.4513;-3.1607,-4.8513,-2.3595; Gaussian 16 GINC-DEPAZ14 APULGAR Optimization mefenacet CONF13 octanol EM64L-G16RevC.01 99 C1[X(C16H14N2O2S)] 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 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6626,2.9815,-.7649;-.5955,1.6301,-1.0085;-1.5609,1.2155,1.4893;-2.1478,-.9361,1.0763;1.2283,.4776,-.1032;-2.4229,-1.9905,.1389;-1.7166,.2875,.6947;-1.4284,.4761,-.7995;2.9996,2.0538,-.0824;2.5599,.7419,.2051;-2.4291,-1.1679,2.4996;-3.561,-1.9317,-.6654;-1.5546,-3.0806,.0568;.6672,1.5254,-.5971;4.306,2.4625,.1707;3.4557,-.1743,.7625;-3.8217,-2.9612,-1.5696;-1.8243,-4.1103,-.8416;5.185,1.5344,.7261;4.7623,.2301,1.0184;-2.9554,-4.0504,-1.6579;-.962,-.4036,-1.2422;-2.3538,.6995,-1.3294;-2.5759,-2.2354,2.6535;-3.3323,-.6332,2.8076;-1.5911,-.8254,3.1082;-4.2322,-1.0845,-.5804;-.6736,-3.1086,.688;4.6316,3.4713,-.0545;3.1223,-1.1809,.9872;-4.7039,-2.9137,-2.1981;-1.1479,-4.955,-.9097;6.2074,1.8288,.9339;5.4638,-.4742,1.4513;-3.1607,-4.8513,-2.3595; Optimization mefenacet CONF13 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 32 16 16 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/15_herbicides/mefenacet/octanol/CONF13/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 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 21 9 14 8 14 7 6 7 11 10 14 12 13 8 22 23 10 15 16 24 25 26 17 27 18 28 19 29 20 30 21 31 21 32 20 33 34 35 1.7646 1.7718 1.4384 1.3321 1.2316 1.4374 1.3523 1.4693 1.3922 1.2871 1.3948 1.3961 1.5334 1.0896 1.0895 1.4132 1.3921 1.3973 1.0884 1.0938 1.0908 1.3948 1.0842 1.3929 1.0841 1.3937 1.0836 1.3915 1.0839 1.3945 1.0843 1.3962 1.0843 1.4018 1.0841 1.0842 1.0843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 8 6 6 7 10 4 4 12 3 3 4 2 2 2 7 7 22 1 1 10 5 5 9 4 4 4 24 24 25 6 6 17 6 6 18 1 1 2 9 9 19 10 10 20 12 12 21 13 13 21 15 15 20 16 16 19 17 17 18 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 14 7 11 11 14 12 13 13 4 8 8 7 22 23 22 23 23 10 15 15 9 16 16 24 25 26 25 26 26 17 27 27 18 28 28 2 5 5 19 29 29 20 30 30 21 31 31 21 32 32 20 33 33 19 34 34 18 35 35 87.5328 116.1671 122.7371 118.6405 118.5012 110.3255 120.0825 119.4784 120.4313 122.6847 120.8152 116.4998 110.4297 109.9268 104.874 112.1463 109.8491 109.359 109.3301 128.8297 121.8401 115.3901 125.2449 119.3649 108.5133 110.7108 110.1125 109.1657 109.426 108.8925 119.6812 119.5274 120.7913 119.6503 119.4329 120.9144 116.0199 117.421 126.5575 117.9546 121.1615 120.8838 118.9997 119.6308 121.3694 120.0996 119.7033 120.1958 120.1513 119.7151 120.1319 120.8342 119.362 119.8038 121.0063 119.4842 119.5095 119.981 120.0179 120.0011 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 14 9 9 14 14 14 8 8 7 7 11 11 6 6 11 11 6 6 6 7 7 7 14 14 10 10 4 4 13 13 4 4 12 12 3 3 3 4 4 4 1 1 15 15 1 1 10 10 5 5 9 9 6 6 27 27 6 6 28 28 9 9 29 29 10 10 30 30 12 12 31 31 13 13 32 32 15 15 33 33 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 9 9 14 14 8 8 8 14 14 6 6 6 6 7 7 7 7 11 11 11 11 11 11 10 10 14 14 12 12 12 12 13 13 13 13 8 8 8 8 8 8 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 20 10 15 2 5 7 22 23 1 5 12 13 12 13 3 8 3 8 24 25 26 24 25 26 9 16 1 2 17 27 17 27 18 28 18 28 2 22 23 2 22 23 5 16 5 16 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 20 33 20 33 19 34 19 34 18 35 18 35 17 35 17 35 16 34 16 34 -0.1115 -179.9834 -179.573 0.0063 70.0922 -54.1665 -171.6248 -176.3721 4.0928 -73.0898 107.9237 102.8447 -76.1417 175.3447 -4.4419 -0.5953 179.6181 14.6278 -105.1567 134.3727 -169.2632 70.9523 -49.5182 -0.1963 179.6975 0.1033 179.6327 -179.8305 0.2349 -0.8538 179.2116 179.4155 -1.1516 0.4327 179.8656 18.6059 141.5804 -96.5884 -161.6033 -38.6287 83.2024 0.1992 -179.7012 -179.9181 0.1814 179.7167 -0.1649 -0.1411 179.9773 179.9936 -0.0529 -0.1165 179.837 0.6757 -179.7267 -179.3906 0.2071 0.1677 179.6989 -179.2566 0.2746 0.0406 -179.9153 179.9226 -0.0334 0.02 179.9697 -179.9327 0.0171 -0.081 179.8392 -179.6766 0.2435 -0.343 179.7369 -179.8721 0.2077 0.0189 -179.9308 179.9747 0.0249 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00049 0.00216 0.00344 0.00557 0.00700 0.01439 0.01679 0.01710 0.01736 0.01744 0.01857 0.01865 0.02064 0.02233 0.02295 0.02349 0.02386 0.02511 0.02617 0.02681 0.02719 0.02848 0.02889 0.02924 0.02989 0.03348 0.04089 0.04564 0.05619 0.05993 0.06039 0.06984 0.09851 0.10723 0.10737 0.11151 0.11178 0.11455 0.12095 0.12153 0.12171 0.12400 0.12748 0.13862 0.15215 0.16886 0.17394 0.17781 0.18229 0.18323 0.18566 0.18955 0.19123 0.19224 0.19411 0.20786 0.21233 0.21579 0.22313 0.23353 0.24571 0.25080 0.26148 0.28580 0.29549 0.30383 0.32364 0.33059 0.33867 0.34281 0.34618 0.34971 0.35301 0.35439 0.35487 0.35573 0.35735 0.35782 0.35806 0.35865 0.35874 0.36214 0.36564 0.36899 0.38759 0.39727 0.40937 0.42132 0.42725 0.43276 0.46175 0.46189 0.46319 0.47708 0.49384 0.49993 0.50595 0.61083 0.75328 Angle between quadratic step and forces= 76.36 degrees. 1 2 0.00029477 0.00000004 0.00000003 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 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 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 3.33469 3.34818 2.71826 2.51737 2.32733 2.71630 2.55543 2.77659 2.63085 2.43228 2.63585 2.63819 2.89764 2.05913 2.05887 2.67059 2.63069 2.64050 2.05685 2.06706 2.06140 2.63577 2.04882 2.63218 2.04867 2.63376 2.04771 2.62960 2.04837 2.63513 2.04903 2.63847 2.04906 2.64910 2.04860 2.04891 2.04912 1.52774 2.02750 2.14217 2.07067 2.06824 1.92554 2.09584 2.08529 2.10192 2.14125 2.10862 2.03330 1.92736 1.91858 1.83040 1.95732 1.91723 1.90867 1.90817 2.24850 2.12651 2.01394 2.18594 2.08331 1.89391 1.93227 1.92183 1.90530 1.90984 1.90053 2.08883 2.08615 2.10821 2.08829 2.08450 2.11035 2.02493 2.04938 2.20885 2.05870 2.11467 2.10982 2.07694 2.08795 2.11830 2.09613 2.08922 2.09781 2.09704 2.08942 2.09670 2.10895 2.08326 2.09097 2.11196 2.08539 2.08583 2.09406 2.09471 2.09441 -0.00195 -3.14130 -3.13414 0.00011 1.22334 -0.94538 -2.99542 -3.07827 0.07143 -1.27566 1.88362 1.79498 -1.32892 3.06034 -0.07753 -0.01039 3.13493 0.25530 -1.83533 2.34525 -2.95420 1.23835 -0.86426 -0.00343 3.13631 0.00180 3.13518 -3.13863 0.00410 -0.01490 3.12783 3.13139 -0.02010 0.00755 3.13925 0.32473 2.47104 -1.68579 -2.82051 -0.67420 1.45216 0.00348 -3.13638 -3.14016 0.00317 3.13665 -0.00288 -0.00246 3.14120 3.14148 -0.00092 -0.00203 3.13875 0.01179 -3.13682 -3.13096 0.00361 0.00293 3.13634 -3.12862 0.00479 0.00071 -3.14011 3.14024 -0.00058 0.00035 3.14106 -3.14042 0.00030 -0.00141 3.13879 -3.13595 0.00425 -0.00599 3.13700 -3.13936 0.00363 0.00033 -3.14039 3.14115 0.00044 -0.00001 0.00001 0.00002 -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 -0.00000 -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 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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 -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 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 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 -0.00003 0.00004 0.00006 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 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 -0.00005 -0.00001 0.00005 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00004 -0.00003 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 0.00004 -0.00008 -0.00006 0.00007 0.00004 0.00005 -0.00029 -0.00031 -0.00015 -0.00018 -0.00025 -0.00029 0.00005 0.00006 0.00016 0.00017 0.00040 0.00039 0.00037 0.00030 0.00029 0.00026 0.00001 -0.00004 0.00005 0.00006 -0.00000 0.00000 0.00003 0.00004 0.00001 0.00002 -0.00002 -0.00002 0.00009 0.00008 0.00007 0.00008 0.00007 0.00006 -0.00005 -0.00001 -0.00004 0.00001 0.00002 -0.00002 -0.00000 -0.00004 0.00005 0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 0.00004 0.00006 -0.00003 -0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 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 -0.00005 -0.00001 0.00005 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00003 0.00003 0.00004 -0.00003 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00006 0.00004 -0.00008 -0.00006 0.00007 0.00004 0.00005 -0.00029 -0.00031 -0.00015 -0.00018 -0.00025 -0.00029 0.00005 0.00006 0.00016 0.00017 0.00040 0.00039 0.00037 0.00030 0.00029 0.00026 0.00001 -0.00004 0.00005 0.00006 -0.00000 0.00000 0.00003 0.00004 0.00001 0.00002 -0.00002 -0.00002 0.00009 0.00008 0.00007 0.00008 0.00007 0.00006 -0.00005 -0.00001 -0.00004 0.00001 0.00002 -0.00002 -0.00000 -0.00004 0.00005 0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00003 0.00003 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 3.33466 3.34823 2.71832 2.51734 2.32733 2.71631 2.55543 2.77657 2.63085 2.43226 2.63585 2.63820 2.89762 2.05913 2.05888 2.67060 2.63069 2.64049 2.05685 2.06707 2.06139 2.63577 2.04882 2.63217 2.04867 2.63376 2.04771 2.62961 2.04837 2.63512 2.04903 2.63847 2.04905 2.64910 2.04860 2.04891 2.04912 1.52773 2.02750 2.14212 2.07066 2.06829 1.92556 2.09583 2.08531 2.10191 2.14126 2.10862 2.03330 1.92736 1.91855 1.83042 1.95736 1.91720 1.90867 1.90818 2.24850 2.12650 2.01393 2.18594 2.08332 1.89391 1.93230 1.92183 1.90530 1.90982 1.90053 2.08885 2.08613 2.10821 2.08829 2.08449 2.11036 2.02492 2.04937 2.20887 2.05870 2.11467 2.10981 2.07694 2.08796 2.11829 2.09612 2.08923 2.09781 2.09704 2.08943 2.09669 2.10896 2.08325 2.09097 2.11196 2.08539 2.08584 2.09407 2.09471 2.09441 -0.00188 -3.14126 -3.13422 0.00005 1.22341 -0.94534 -2.99537 -3.07857 0.07112 -1.27581 1.88344 1.79473 -1.32921 3.06039 -0.07746 -0.01023 3.13510 0.25570 -1.83494 2.34561 -2.95390 1.23864 -0.86399 -0.00342 3.13627 0.00185 3.13524 -3.13864 0.00410 -0.01487 3.12787 3.13140 -0.02008 0.00753 3.13923 0.32483 2.47112 -1.68571 -2.82043 -0.67413 1.45222 0.00342 -3.13639 -3.14020 0.00317 3.13667 -0.00290 -0.00247 3.14115 3.14153 -0.00089 -0.00203 3.13874 0.01178 -3.13684 -3.13098 0.00359 0.00293 3.13634 -3.12862 0.00479 0.00070 -3.14012 3.14027 -0.00055 0.00034 3.14105 -3.14041 0.00030 -0.00142 3.13880 -3.13595 0.00426 -0.00598 3.13699 -3.13936 0.00361 0.00034 -3.14037 3.14116 0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001117 0.000295 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.002335e-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 1 1 2 2 3 4 4 4 5 5 6 6 7 8 8 9 9 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 19 20 21 9 14 8 14 7 6 7 11 10 14 12 13 8 22 23 10 15 16 24 25 26 17 27 18 28 19 29 20 30 21 31 21 32 20 33 34 35 1.7646 1.7718 1.4384 1.3321 1.2316 1.4374 1.3523 1.4693 1.3922 1.2871 1.3948 1.3961 1.5334 1.0896 1.0895 1.4132 1.3921 1.3973 1.0884 1.0938 1.0908 1.3948 1.0842 1.3929 1.0841 1.3937 1.0836 1.3915 1.0839 1.3945 1.0843 1.3962 1.0843 1.4018 1.0841 1.0842 1.0843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 8 6 6 7 10 4 4 12 3 3 4 2 2 2 7 7 22 1 1 10 5 5 9 4 4 4 24 24 25 6 6 17 6 6 18 1 1 2 9 9 19 10 10 20 12 12 21 13 13 21 15 15 20 16 16 19 17 17 18 1 2 4 4 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 14 14 7 11 11 14 12 13 13 4 8 8 7 22 23 22 23 23 10 15 15 9 16 16 24 25 26 25 26 26 17 27 27 18 28 28 2 5 5 19 29 29 20 30 30 21 31 31 21 32 32 20 33 33 19 34 34 18 35 35 87.5328 116.1671 122.7371 118.6405 118.5012 110.3255 120.0825 119.4784 120.4313 122.6847 120.8152 116.4998 110.4297 109.9268 104.874 112.1463 109.8491 109.359 109.3301 128.8297 121.8401 115.3901 125.2449 119.3649 108.5133 110.7108 110.1125 109.1657 109.426 108.8925 119.6812 119.5274 120.7913 119.6503 119.4329 120.9144 116.0199 117.421 126.5575 117.9546 121.1615 120.8838 118.9997 119.6308 121.3694 120.0996 119.7033 120.1958 120.1513 119.7151 120.1319 120.8342 119.362 119.8038 121.0063 119.4842 119.5095 119.981 120.0179 120.0011 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 9 9 14 14 14 8 8 7 7 11 11 6 6 11 11 6 6 6 7 7 7 14 14 10 10 4 4 13 13 4 4 12 12 3 3 3 4 4 4 1 1 15 15 1 1 10 10 5 5 9 9 6 6 27 27 6 6 28 28 9 9 29 29 10 10 30 30 12 12 31 31 13 13 32 32 15 15 33 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 9 9 14 14 8 8 8 14 14 6 6 6 6 7 7 7 7 11 11 11 11 11 11 10 10 14 14 12 12 12 12 13 13 13 13 8 8 8 8 8 8 10 10 10 10 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 20 20 20 10 15 2 5 7 22 23 1 5 12 13 12 13 3 8 3 8 24 25 26 24 25 26 9 16 1 2 17 27 17 27 18 28 18 28 2 22 23 2 22 23 5 16 5 16 19 29 19 29 20 30 20 30 21 31 21 31 21 32 21 32 20 33 20 33 19 34 19 34 18 35 18 35 17 35 17 35 16 34 16 -0.1115 -179.9834 -179.573 0.0063 70.0922 -54.1665 -171.6248 -176.3721 4.0928 -73.0898 107.9237 102.8447 -76.1417 175.3447 -4.4419 -0.5953 179.6181 14.6278 -105.1567 134.3727 -169.2632 70.9523 -49.5182 -0.1963 179.6975 0.1033 179.6327 -179.8305 0.2349 -0.8538 179.2116 179.4155 -1.1516 0.4327 179.8656 18.6059 141.5804 -96.5884 -161.6033 -38.6287 83.2024 0.1992 -179.7012 -179.9181 0.1814 179.7167 -0.1649 -0.1411 179.9773 179.9936 -0.0529 -0.1165 179.837 0.6757 -179.7267 -179.3906 0.2071 0.1677 179.6989 -179.2566 0.2746 0.0406 -179.9153 179.9226 -0.0334 0.02 179.9697 -179.9327 0.0171 -0.081 179.8392 -179.6766 0.2435 -0.343 179.7369 -179.8721 0.2077 0.0189 -179.9308 179.9747 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 575 A 554 A 554 882 575 78 78 1701.5098373619 35 35 35 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 -0.0330206590 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.642840 0.000000 4.311788 2.709757 0.000000 5.766874 3.652529 2.268065 0.000000 2.626077 2.339605 3.295506 3.845483 0.000000 6.498446 4.214837 3.583970 1.437407 4.413783 0.000000 4.561474 2.441340 1.231571 1.352274 3.056945 2.448898 0.000000 3.979037 1.438443 2.408895 2.455658 2.746423 2.820276 1.533367 0.000000 1.764642 3.736512 4.896073 6.064488 2.371194 6.768273 5.095682 4.755066 0.000000 2.600403 3.495427 4.342231 5.073210 1.392184 5.683241 4.328338 4.121486 1.413215 0.000000 6.679611 4.847447 2.730393 1.469310 4.781116 2.499925 2.425641 3.819489 6.820372 5.814017 0.000000 7.171865 4.647396 4.306684 2.453903 5.390521 1.394833 3.190063 3.219221 7.698409 6.735820 3.447014 0.000000 6.911878 4.923878 4.528559 2.447477 4.519951 1.396071 3.431731 3.660455 6.864503 5.617989 3.223433 2.422228 0.000000 1.771782 1.332135 3.068192 4.096776 1.287105 4.738420 2.980546 2.352394 2.446221 2.199921 5.141117 5.462064 5.155455 0.000000 2.851748 5.109616 6.141277 7.350047 3.672578 8.069078 6.424736 6.145834 1.392100 2.451706 7.997907 9.049791 8.067561 3.835187 0.000000 3.937907 4.775332 5.256064 5.663788 2.477045 6.184341 5.193275 5.168888 2.426158 1.397293 6.215793 7.373022 5.835001 3.537352 2.833028 0.000000 8.126571 5.639447 5.649102 3.728730 6.283109 2.411992 4.484694 4.258634 8.596044 7.588611 4.659787 1.394787 2.792681 6.420739 9.925003 8.134240 0.000000 7.903002 5.872740 5.819420 3.722684 5.559790 2.411043 4.659593 4.603596 7.863951 6.622666 4.493000 2.791654 1.392888 6.166680 9.044732 6.778145 2.416558 0.000000 4.089553 6.035843 6.796435 7.745713 4.178539 8.405373 7.013350 6.869099 2.387351 2.791151 8.271780 9.510110 8.195555 4.707544 1.393726 2.431305 10.324758 9.135064 0.000000 4.512066 5.896956 6.416875 7.008133 3.716032 7.571860 6.487233 6.456842 2.764948 2.402925 7.474319 8.762799 7.196430 4.588841 2.431149 1.391525 9.516713 8.104453 1.401843 0.000000 8.459972 6.185358 6.291165 4.222205 6.357870 2.784839 5.087891 4.853623 8.672102 7.540236 5.086361 2.416763 2.417276 6.733364 9.924245 7.873052 1.394451 1.396217 10.155745 9.222214 0.000000 4.309954 2.079626 3.231230 2.657943 2.621290 2.561229 2.190493 1.089647 4.804013 3.976289 4.091143 3.069565 3.033868 2.606100 6.161480 4.856723 3.850465 3.826625 6.739136 6.187127 4.176752 0.000000 4.653795 2.015124 2.973182 2.916268 3.792630 3.065442 2.161651 1.089508 5.661091 5.147918 4.260792 2.970086 4.104760 3.216373 7.050685 6.236166 3.951366 4.863332 7.858461 7.508130 4.799087 1.778039 0.000000 7.540966 5.680999 3.780720 2.087865 5.425046 2.531102 3.307600 4.537852 7.547724 6.421450 1.088439 3.475328 2.915533 5.935282 8.694555 6.648591 4.462442 4.036814 8.840620 7.912090 4.693293 4.597393 4.952414 0.000000 7.125871 5.212956 2.879801 2.119466 5.523188 3.129038 2.814711 4.226866 7.460911 6.586520 1.093843 3.714819 4.088606 5.678710 8.653392 7.104229 4.981823 5.261226 9.031900 8.334843 5.635604 4.697997 4.455119 1.778463 0.000000 6.330933 4.895709 2.605222 2.109762 4.467687 3.296372 2.660733 4.121995 6.288472 5.302432 1.090844 4.398236 3.794487 4.935177 7.363166 5.603279 5.605249 5.142520 7.560332 6.771087 5.914216 4.415824 4.753905 1.778881 1.777397 0.000000 7.163422 4.558241 4.087647 2.666640 5.699479 2.147471 3.136301 3.216267 7.899058 7.077067 3.569964 1.084189 3.399982 5.551199 9.276121 7.857167 2.160819 3.875748 9.861442 9.229597 3.404086 3.405155 2.696618 3.811338 3.534385 4.544049 0.000000 6.682654 5.033757 4.486299 2.654068 4.135628 2.147504 3.552613 3.953764 6.382472 5.051197 3.182808 3.399086 1.084108 4.992282 7.490097 5.066230 3.876677 2.160327 7.475382 6.387909 3.405428 3.335479 4.625397 2.871328 4.205839 3.451416 4.285938 0.000000 3.091802 5.623329 6.768940 8.164755 4.532877 8.923814 7.141165 6.800689 2.161774 3.436378 8.826002 9.832762 9.011481 4.449346 1.083601 3.916628 10.729856 9.988838 2.160342 3.416601 10.803164 6.907518 7.622558 9.583605 9.405364 8.196680 9.979822 8.484693 0.000000 4.746197 5.070121 5.284660 5.276609 2.743523 5.667897 5.065230 5.162093 3.409181 2.150589 5.753799 6.925426 5.132991 3.982648 3.916953 1.083949 7.610895 6.032781 3.419872 2.163709 7.222835 4.717661 6.236221 6.029742 6.728753 5.180888 7.520317 4.267829 5.000552 0.000000 8.794335 6.240236 6.365964 4.600681 7.147038 3.393672 5.247885 4.916891 9.407252 8.479493 5.503783 2.149401 3.876977 7.149697 10.756145 9.102147 1.084301 3.400616 11.230624 10.480451 2.154333 4.606078 4.396925 5.341108 5.669147 6.496770 2.487102 4.960960 11.511481 8.625479 0.000000 8.420719 6.608948 6.633308 4.593048 5.984108 3.393182 5.511923 5.439468 8.185954 6.888048 5.254288 3.875965 2.147830 6.737076 9.270010 6.844354 3.399925 1.084313 9.213790 8.095350 2.155256 4.567306 5.796872 4.704499 6.104763 5.778752 4.960048 2.487368 10.253589 6.006431 4.297903 0.000000 4.986992 7.077529 7.812293 8.801989 5.262437 9.471121 8.076032 7.946093 3.372491 3.875152 9.274774 10.588712 9.226003 5.755831 2.144611 3.407859 11.392727 10.145568 1.084073 2.156631 11.191036 7.817933 8.927053 9.829560 10.028881 8.519949 10.943719 8.472665 2.481532 4.310312 12.302756 10.174461 0.000000 5.594902 6.869755 7.225222 7.634904 4.611118 8.137753 7.260221 7.312487 3.849110 3.385949 7.992435 9.383630 7.615500 5.585851 3.406586 2.144076 10.076306 8.461390 2.153617 1.084235 9.661276 6.967920 8.380062 8.317674 8.901516 7.255410 9.925363 6.722400 4.304264 2.489489 11.074878 8.328730 2.474722 0.000000 9.335973 7.100285 7.360581 5.306551 7.262979 3.869183 6.149857 5.815128 9.529702 8.401567 6.141155 3.399161 3.399086 7.643407 10.753926 8.683238 2.152485 2.153896 10.952120 10.000321 1.084348 5.085725 5.702948 5.684669 6.672362 6.969025 4.301403 4.302325 11.631778 8.009303 2.482279 2.482728 11.967960 10.395417 0.000000 C16H14N2O2S 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 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9677,-1.7028,-.8548;-.3298,-1.8571,-.903;.5261,-1.8467,1.668;2.2446,-.425,1.2562;-1.2523,.1828,-.2238;3.1274,.2191,.3224;1.2296,-1.2295,.8674;.9897,-1.3472,-.6425;-3.5989,-.1372,-.3404;-2.5209,.7282,-.0468;2.5079,-.2734,2.6938;4.0896,-.5267,-.3584;3.027,1.5967,.1202;-1.342,-1.0362,-.6271;-4.9238,.2702,-.2116;-2.7857,2.0291,.389;4.9443,.1074,-1.26;3.8889,2.2264,-.7748;-5.1678,1.5715,.2236;-4.1086,2.4404,.5205;4.8456,1.4827,-1.4682;1.1283,-.396,-1.1558;1.6652,-2.0888,-1.0677;3.2164,.5413,2.8314;2.9325,-1.1923,3.1083;1.5821,-.0423,3.2224;4.1631,-1.5937,-.1806;2.2718,2.1603,.6562;-5.742,-.4025,-.4401;-1.9622,2.6957,.6179;5.6895,-.4727,-1.7928;3.8086,3.2956,-.9363;-6.1911,1.9122,.3333;-4.323,3.448,.8585;5.5125,1.9747,-2.1675; 0.5599027 0.1502053 0.1388429 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= 554 RedAO= T EigKep= 1.19D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 8.13D-07 NBFU= 553 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= 570 570 570 570 570 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1276.59707706027 -1276.59707706 1 1.272320424366e+03 -6.396387990894e+03 2.145994008253e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246051501 LenY= 4245720301 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= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10837 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= 780000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.71D-14 1.00D-09 XBig12= 3.04D+02 7.40D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.71D-14 1.00D-09 XBig12= 6.02D+01 9.86D-01. 105 vectors produced by pass 2 Test12= 3.71D-14 1.00D-09 XBig12= 7.73D-01 1.01D-01. 105 vectors produced by pass 3 Test12= 3.71D-14 1.00D-09 XBig12= 3.10D-03 5.00D-03. 105 vectors produced by pass 4 Test12= 3.71D-14 1.00D-09 XBig12= 6.55D-06 1.78D-04. 101 vectors produced by pass 5 Test12= 3.71D-14 1.00D-09 XBig12= 1.33D-08 6.62D-06. 46 vectors produced by pass 6 Test12= 3.71D-14 1.00D-09 XBig12= 2.32D-11 3.45D-07. 3 vectors produced by pass 7 Test12= 3.71D-14 1.00D-09 XBig12= 3.30D-14 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 675 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 307.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 356.896 -11.564 334.879 -37.412 18.563 230.608 389.764 -8.247 403.322 -42.798 28.374 261.982 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT67867.300S 2022-11-14T14:49:17.000 -88.88828 -19.18947 -19.10335 -14.35887 -14.32102 -10.30572 -10.28657 -10.24427 -10.22414 -10.21937 -10.21629 -10.19835 -10.18730 -10.18509 -10.18441 -10.18357 -10.18334 -10.18224 -10.18020 -10.17892 -10.17837 -7.97453 -5.93766 -5.93434 -5.92947 -1.11627 -1.05270 -0.97184 -0.95737 -0.86211 -0.85929 -0.81393 -0.77415 -0.75948 -0.75810 -0.75132 -0.73073 -0.69873 -0.63837 -0.62568 -0.62034 -0.60797 -0.59271 -0.56213 -0.54112 -0.52450 -0.51995 -0.50625 -0.49499 -0.48508 -0.47913 -0.46303 -0.46128 -0.44881 -0.44503 -0.44082 -0.43109 -0.42945 -0.42463 -0.40555 -0.40350 -0.39457 -0.38432 -0.38013 -0.37075 -0.36575 -0.36260 -0.35727 -0.34772 -0.32739 -0.31252 -0.30159 -0.28646 -0.27217 -0.26833 -0.25489 -0.24508 -0.23678 -0.03212 -0.03162 -0.02517 -0.02214 -0.01213 0.00190 0.00349 0.01176 0.01840 0.02035 0.02408 0.02602 0.03174 0.04057 0.04246 0.04582 0.04833 0.05095 0.05470 0.06201 0.06282 0.06640 0.06959 0.07284 0.07680 0.08006 0.08396 0.08962 0.09117 0.09269 0.10192 0.10321 0.10849 0.11244 0.11752 0.12142 0.12277 0.12558 0.12706 0.13183 0.13491 0.13675 0.14125 0.14353 0.14770 0.15057 0.15554 0.15774 0.15882 0.16338 0.16608 0.16805 0.17058 0.17482 0.17896 0.18296 0.18552 0.18712 0.18917 0.19269 0.19344 0.19837 0.20053 0.20206 0.20479 0.21084 0.21328 0.21428 0.21588 0.21762 0.22102 0.22213 0.22766 0.22917 0.23211 0.23394 0.23751 0.24032 0.24188 0.24472 0.24953 0.25145 0.25432 0.25593 0.26005 0.26425 0.26960 0.27355 0.27920 0.28127 0.28870 0.28938 0.29505 0.29826 0.30227 0.30403 0.31067 0.31369 0.31732 0.31973 0.32441 0.32831 0.33221 0.33433 0.33633 0.34043 0.34480 0.35044 0.35593 0.35750 0.36656 0.36947 0.37141 0.37755 0.38409 0.38746 0.39329 0.39804 0.41143 0.41405 0.42095 0.43212 0.44127 0.44709 0.46594 0.47139 0.48016 0.48810 0.49970 0.50761 0.51433 0.51990 0.52589 0.52834 0.53546 0.53926 0.54054 0.54361 0.55381 0.56133 0.56408 0.56763 0.57556 0.57924 0.58129 0.58347 0.59235 0.59333 0.59551 0.61139 0.61475 0.62266 0.63039 0.63803 0.64294 0.65162 0.66522 0.67511 0.67899 0.68203 0.68774 0.69451 0.69688 0.70011 0.70396 0.71137 0.71649 0.72314 0.72797 0.73201 0.73979 0.74431 0.74800 0.75662 0.76199 0.76623 0.77232 0.77750 0.78882 0.79742 0.81061 0.81408 0.81863 0.82555 0.82835 0.83233 0.83348 0.83677 0.84742 0.84978 0.85398 0.85991 0.87257 0.88053 0.88662 0.89964 0.90984 0.91550 0.91861 0.93185 0.94110 0.95039 0.95747 0.96173 0.96731 0.98922 1.00038 1.00264 1.01180 1.01431 1.02066 1.03154 1.03324 1.03858 1.03980 1.05599 1.06459 1.06854 1.07392 1.09039 1.09793 1.10881 1.12119 1.13720 1.14123 1.15225 1.16156 1.17030 1.19214 1.21037 1.22476 1.23812 1.25425 1.26144 1.27700 1.28990 1.29410 1.30077 1.31146 1.33367 1.33785 1.35531 1.39296 1.39930 1.41080 1.43746 1.44728 1.45646 1.48229 1.48450 1.49472 1.49937 1.50782 1.51171 1.51773 1.52638 1.54107 1.56338 1.56800 1.57061 1.57335 1.57558 1.57991 1.59033 1.60307 1.61266 1.62795 1.63389 1.64752 1.65202 1.65634 1.66125 1.66802 1.67661 1.68577 1.69460 1.70242 1.72618 1.73594 1.74195 1.74732 1.75339 1.75785 1.77112 1.77553 1.77985 1.80374 1.82558 1.83419 1.84519 1.87263 1.87675 1.88500 1.88780 1.89041 1.90083 1.90327 1.91198 1.91745 1.91900 1.92724 1.93643 1.94275 1.96013 1.96443 1.97262 1.98388 1.99444 2.00097 2.00735 2.01905 2.03169 2.03771 2.04345 2.04967 2.07180 2.08111 2.08579 2.09298 2.11370 2.11847 2.13653 2.16177 2.18616 2.20737 2.21534 2.22977 2.27229 2.28352 2.30294 2.32244 2.32389 2.35596 2.37852 2.39998 2.40265 2.41212 2.42065 2.42795 2.44084 2.45427 2.46135 2.48280 2.50771 2.53627 2.55278 2.55707 2.59246 2.60061 2.60837 2.61880 2.64540 2.65199 2.66602 2.66744 2.68001 2.69807 2.69945 2.70564 2.72443 2.72796 2.73206 2.74012 2.74571 2.76188 2.76896 2.77198 2.78474 2.78925 2.79263 2.80088 2.80220 2.81051 2.83408 2.83892 2.84810 2.86098 2.86422 2.88284 2.89664 2.89785 2.90223 2.91381 2.92854 2.93125 2.94456 2.94902 2.96662 2.98603 2.99300 3.02953 3.03520 3.04693 3.07054 3.07832 3.10888 3.13744 3.15075 3.17990 3.18889 3.21144 3.28731 3.33012 3.34108 3.35712 3.37286 3.38530 3.39374 3.41170 3.42509 3.46888 3.49562 3.50129 3.52971 3.55001 3.58216 3.59520 3.64250 3.65473 3.75954 3.78666 3.81403 3.84870 3.88876 3.90825 3.96851 3.98081 3.99537 4.01832 4.03190 4.04024 4.05951 4.06954 4.10815 4.14820 4.16484 4.17160 4.20655 4.49364 4.83108 4.84242 4.88212 5.00004 5.02053 5.04437 5.13379 5.24950 5.43303 5.76668 5.81144 7.99585 17.29508 17.52283 17.54736 23.57660 23.63384 23.82725 23.85101 23.91390 23.91906 23.94489 23.95312 23.96190 23.96557 24.03552 24.07304 24.09006 24.09144 24.17871 24.19047 35.59274 35.65917 49.92916 50.02854 189.16628 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 S O O N N 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 -0.202901 -0.073362 -0.416027 0.431525 0.146212 -1.188466 0.047275 -0.212196 1.648327 -1.431976 -0.211953 0.123071 0.643365 0.272910 -0.427808 -0.381445 -0.331305 -0.411336 -0.016743 -0.413560 -0.102034 0.240202 0.229122 0.186426 0.185919 0.188066 0.161560 0.169738 0.169660 0.157727 0.165300 0.165428 0.163297 0.162235 0.163744 -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 S O O N N C C C C C C C C C C C C C C C C -0.202901 -0.073362 -0.416027 0.431525 0.146212 -1.188466 0.047275 0.257127 1.648327 -1.431976 0.348458 0.284631 0.813103 0.272910 -0.258148 -0.223718 -0.166005 -0.245907 0.146555 -0.251324 0.061710 -0.00000 1.79106182e+00 1.45417101e+00 -7.49910815e-01 3.56895942e+02 -1.15641576e+01 3.34878930e+02 -3.74118245e+01 1.85626613e+01 2.30608067e+02 -5.5553 -4.7462 -0.0014 0.0007 0.0011 7.0564 17.5368 28.4494 31.2200 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.6177 28.4074 31.0777 39.1045 71.3267 81.7654 110.2987 129.0268 147.3501 182.7659 190.8411 232.3319 267.7268 324.9133 343.5510 357.9595 390.3314 402.7610 420.3235 432.5926 433.4842 480.3686 502.8988 516.1374 556.0126 573.9572 593.8941 622.9735 632.0749 649.2169 680.1311 708.0519 710.1922 724.7092 755.0802 762.0865 785.8576 796.7776 854.9938 862.9576 905.7011 934.4261 942.7136 953.7252 993.3082 995.6754 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14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H14N2O2S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.24839999999983 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/mefenace #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 mefenacet CONF13 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 32 16 16 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 575 A 554 A 554 882 575 78 78 1701.5098373619 35 35 35 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 -0.0330206590 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.642840 0.000000 4.311788 2.709757 0.000000 5.766874 3.652529 2.268065 0.000000 2.626077 2.339605 3.295506 3.845483 0.000000 6.498446 4.214837 3.583970 1.437407 4.413783 0.000000 4.561474 2.441340 1.231571 1.352274 3.056945 2.448898 0.000000 3.979037 1.438443 2.408895 2.455658 2.746423 2.820276 1.533367 0.000000 1.764642 3.736512 4.896073 6.064488 2.371194 6.768273 5.095682 4.755066 0.000000 2.600403 3.495427 4.342231 5.073210 1.392184 5.683241 4.328338 4.121486 1.413215 0.000000 6.679611 4.847447 2.730393 1.469310 4.781116 2.499925 2.425641 3.819489 6.820372 5.814017 0.000000 7.171865 4.647396 4.306684 2.453903 5.390521 1.394833 3.190063 3.219221 7.698409 6.735820 3.447014 0.000000 6.911878 4.923878 4.528559 2.447477 4.519951 1.396071 3.431731 3.660455 6.864503 5.617989 3.223433 2.422228 0.000000 1.771782 1.332135 3.068192 4.096776 1.287105 4.738420 2.980546 2.352394 2.446221 2.199921 5.141117 5.462064 5.155455 0.000000 2.851748 5.109616 6.141277 7.350047 3.672578 8.069078 6.424736 6.145834 1.392100 2.451706 7.997907 9.049791 8.067561 3.835187 0.000000 3.937907 4.775332 5.256064 5.663788 2.477045 6.184341 5.193275 5.168888 2.426158 1.397293 6.215793 7.373022 5.835001 3.537352 2.833028 0.000000 8.126571 5.639447 5.649102 3.728730 6.283109 2.411992 4.484694 4.258634 8.596044 7.588611 4.659787 1.394787 2.792681 6.420739 9.925003 8.134240 0.000000 7.903002 5.872740 5.819420 3.722684 5.559790 2.411043 4.659593 4.603596 7.863951 6.622666 4.493000 2.791654 1.392888 6.166680 9.044732 6.778145 2.416558 0.000000 4.089553 6.035843 6.796435 7.745713 4.178539 8.405373 7.013350 6.869099 2.387351 2.791151 8.271780 9.510110 8.195555 4.707544 1.393726 2.431305 10.324758 9.135064 0.000000 4.512066 5.896956 6.416875 7.008133 3.716032 7.571860 6.487233 6.456842 2.764948 2.402925 7.474319 8.762799 7.196430 4.588841 2.431149 1.391525 9.516713 8.104453 1.401843 0.000000 8.459972 6.185358 6.291165 4.222205 6.357870 2.784839 5.087891 4.853623 8.672102 7.540236 5.086361 2.416763 2.417276 6.733364 9.924245 7.873052 1.394451 1.396217 10.155745 9.222214 0.000000 4.309954 2.079626 3.231230 2.657943 2.621290 2.561229 2.190493 1.089647 4.804013 3.976289 4.091143 3.069565 3.033868 2.606100 6.161480 4.856723 3.850465 3.826625 6.739136 6.187127 4.176752 0.000000 4.653795 2.015124 2.973182 2.916268 3.792630 3.065442 2.161651 1.089508 5.661091 5.147918 4.260792 2.970086 4.104760 3.216373 7.050685 6.236166 3.951366 4.863332 7.858461 7.508130 4.799087 1.778039 0.000000 7.540966 5.680999 3.780720 2.087865 5.425046 2.531102 3.307600 4.537852 7.547724 6.421450 1.088439 3.475328 2.915533 5.935282 8.694555 6.648591 4.462442 4.036814 8.840620 7.912090 4.693293 4.597393 4.952414 0.000000 7.125871 5.212956 2.879801 2.119466 5.523188 3.129038 2.814711 4.226866 7.460911 6.586520 1.093843 3.714819 4.088606 5.678710 8.653392 7.104229 4.981823 5.261226 9.031900 8.334843 5.635604 4.697997 4.455119 1.778463 0.000000 6.330933 4.895709 2.605222 2.109762 4.467687 3.296372 2.660733 4.121995 6.288472 5.302432 1.090844 4.398236 3.794487 4.935177 7.363166 5.603279 5.605249 5.142520 7.560332 6.771087 5.914216 4.415824 4.753905 1.778881 1.777397 0.000000 7.163422 4.558241 4.087647 2.666640 5.699479 2.147471 3.136301 3.216267 7.899058 7.077067 3.569964 1.084189 3.399982 5.551199 9.276121 7.857167 2.160819 3.875748 9.861442 9.229597 3.404086 3.405155 2.696618 3.811338 3.534385 4.544049 0.000000 6.682654 5.033757 4.486299 2.654068 4.135628 2.147504 3.552613 3.953764 6.382472 5.051197 3.182808 3.399086 1.084108 4.992282 7.490097 5.066230 3.876677 2.160327 7.475382 6.387909 3.405428 3.335479 4.625397 2.871328 4.205839 3.451416 4.285938 0.000000 3.091802 5.623329 6.768940 8.164755 4.532877 8.923814 7.141165 6.800689 2.161774 3.436378 8.826002 9.832762 9.011481 4.449346 1.083601 3.916628 10.729856 9.988838 2.160342 3.416601 10.803164 6.907518 7.622558 9.583605 9.405364 8.196680 9.979822 8.484693 0.000000 4.746197 5.070121 5.284660 5.276609 2.743523 5.667897 5.065230 5.162093 3.409181 2.150589 5.753799 6.925426 5.132991 3.982648 3.916953 1.083949 7.610895 6.032781 3.419872 2.163709 7.222835 4.717661 6.236221 6.029742 6.728753 5.180888 7.520317 4.267829 5.000552 0.000000 8.794335 6.240236 6.365964 4.600681 7.147038 3.393672 5.247885 4.916891 9.407252 8.479493 5.503783 2.149401 3.876977 7.149697 10.756145 9.102147 1.084301 3.400616 11.230624 10.480451 2.154333 4.606078 4.396925 5.341108 5.669147 6.496770 2.487102 4.960960 11.511481 8.625479 0.000000 8.420719 6.608948 6.633308 4.593048 5.984108 3.393182 5.511923 5.439468 8.185954 6.888048 5.254288 3.875965 2.147830 6.737076 9.270010 6.844354 3.399925 1.084313 9.213790 8.095350 2.155256 4.567306 5.796872 4.704499 6.104763 5.778752 4.960048 2.487368 10.253589 6.006431 4.297903 0.000000 4.986992 7.077529 7.812293 8.801989 5.262437 9.471121 8.076032 7.946093 3.372491 3.875152 9.274774 10.588712 9.226003 5.755831 2.144611 3.407859 11.392727 10.145568 1.084073 2.156631 11.191036 7.817933 8.927053 9.829560 10.028881 8.519949 10.943719 8.472665 2.481532 4.310312 12.302756 10.174461 0.000000 5.594902 6.869755 7.225222 7.634904 4.611118 8.137753 7.260221 7.312487 3.849110 3.385949 7.992435 9.383630 7.615500 5.585851 3.406586 2.144076 10.076306 8.461390 2.153617 1.084235 9.661276 6.967920 8.380062 8.317674 8.901516 7.255410 9.925363 6.722400 4.304264 2.489489 11.074878 8.328730 2.474722 0.000000 9.335973 7.100285 7.360581 5.306551 7.262979 3.869183 6.149857 5.815128 9.529702 8.401567 6.141155 3.399161 3.399086 7.643407 10.753926 8.683238 2.152485 2.153896 10.952120 10.000321 1.084348 5.085725 5.702948 5.684669 6.672362 6.969025 4.301403 4.302325 11.631778 8.009303 2.482279 2.482728 11.967960 10.395417 0.000000 C16H14N2O2S 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 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9677,-1.7028,-.8548;-.3298,-1.8571,-.903;.5261,-1.8467,1.668;2.2446,-.425,1.2562;-1.2523,.1828,-.2238;3.1274,.2191,.3224;1.2296,-1.2295,.8674;.9897,-1.3472,-.6425;-3.5989,-.1372,-.3404;-2.5209,.7282,-.0468;2.5079,-.2734,2.6938;4.0896,-.5267,-.3584;3.027,1.5967,.1202;-1.342,-1.0362,-.6271;-4.9238,.2702,-.2116;-2.7857,2.0291,.389;4.9443,.1074,-1.26;3.8889,2.2264,-.7748;-5.1678,1.5715,.2236;-4.1086,2.4404,.5205;4.8456,1.4827,-1.4682;1.1283,-.396,-1.1558;1.6652,-2.0888,-1.0677;3.2164,.5413,2.8314;2.9325,-1.1923,3.1083;1.5821,-.0423,3.2224;4.1631,-1.5937,-.1806;2.2718,2.1603,.6562;-5.742,-.4025,-.4401;-1.9622,2.6957,.6179;5.6895,-.4727,-1.7928;3.8086,3.2956,-.9363;-6.1911,1.9122,.3333;-4.323,3.448,.8585;5.5125,1.9747,-2.1675; 0.5599027 0.1502053 0.1388429 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= 554 RedAO= T EigKep= 1.19D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 8.13D-07 NBFU= 553 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= 570 570 570 570 570 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1276.59707706014 -1276.59707706 1 1.272320425274e+03 -6.396387990399e+03 2.145994006850e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246051501 LenY= 4245720301 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. PT688.900S 2022-11-14T14:49:49.000 -88.88828 -19.18947 -19.10335 -14.35887 -14.32102 -10.30572 -10.28657 -10.24427 -10.22414 -10.21937 -10.21629 -10.19835 -10.18730 -10.18509 -10.18441 -10.18357 -10.18334 -10.18224 -10.18020 -10.17892 -10.17837 -7.97453 -5.93766 -5.93434 -5.92947 -1.11627 -1.05270 -0.97184 -0.95737 -0.86211 -0.85929 -0.81393 -0.77415 -0.75948 -0.75810 -0.75132 -0.73073 -0.69873 -0.63837 -0.62568 -0.62034 -0.60797 -0.59271 -0.56213 -0.54112 -0.52450 -0.51995 -0.50625 -0.49499 -0.48508 -0.47913 -0.46303 -0.46128 -0.44881 -0.44503 -0.44082 -0.43109 -0.42945 -0.42463 -0.40555 -0.40350 -0.39457 -0.38432 -0.38013 -0.37075 -0.36575 -0.36260 -0.35727 -0.34772 -0.32739 -0.31252 -0.30159 -0.28646 -0.27217 -0.26833 -0.25489 -0.24508 -0.23678 -0.03212 -0.03162 -0.02517 -0.02214 -0.01213 0.00190 0.00349 0.01176 0.01840 0.02035 0.02408 0.02602 0.03174 0.04057 0.04246 0.04582 0.04833 0.05095 0.05470 0.06201 0.06282 0.06640 0.06959 0.07284 0.07680 0.08006 0.08396 0.08962 0.09117 0.09269 0.10192 0.10321 0.10849 0.11244 0.11752 0.12142 0.12277 0.12558 0.12706 0.13183 0.13491 0.13675 0.14125 0.14353 0.14770 0.15057 0.15554 0.15774 0.15882 0.16338 0.16608 0.16805 0.17058 0.17482 0.17896 0.18296 0.18552 0.18712 0.18917 0.19269 0.19344 0.19837 0.20053 0.20206 0.20479 0.21084 0.21328 0.21428 0.21588 0.21762 0.22102 0.22213 0.22766 0.22917 0.23211 0.23394 0.23751 0.24032 0.24188 0.24472 0.24953 0.25145 0.25432 0.25593 0.26005 0.26425 0.26960 0.27355 0.27920 0.28127 0.28870 0.28938 0.29505 0.29826 0.30227 0.30403 0.31067 0.31369 0.31732 0.31973 0.32441 0.32831 0.33221 0.33433 0.33633 0.34043 0.34480 0.35044 0.35593 0.35750 0.36656 0.36947 0.37141 0.37755 0.38409 0.38746 0.39329 0.39804 0.41143 0.41405 0.42095 0.43212 0.44127 0.44709 0.46594 0.47139 0.48016 0.48810 0.49970 0.50761 0.51433 0.51990 0.52589 0.52834 0.53546 0.53926 0.54054 0.54361 0.55381 0.56133 0.56408 0.56763 0.57556 0.57924 0.58129 0.58347 0.59235 0.59333 0.59551 0.61139 0.61475 0.62266 0.63039 0.63803 0.64294 0.65162 0.66522 0.67511 0.67899 0.68203 0.68774 0.69451 0.69688 0.70011 0.70396 0.71137 0.71649 0.72314 0.72797 0.73201 0.73979 0.74431 0.74800 0.75662 0.76199 0.76623 0.77232 0.77750 0.78882 0.79742 0.81061 0.81408 0.81863 0.82555 0.82835 0.83233 0.83348 0.83677 0.84742 0.84978 0.85398 0.85991 0.87257 0.88053 0.88662 0.89964 0.90984 0.91550 0.91861 0.93185 0.94110 0.95039 0.95747 0.96173 0.96731 0.98922 1.00038 1.00264 1.01180 1.01431 1.02066 1.03154 1.03324 1.03858 1.03980 1.05599 1.06459 1.06854 1.07392 1.09039 1.09793 1.10881 1.12119 1.13720 1.14123 1.15225 1.16156 1.17030 1.19214 1.21037 1.22476 1.23812 1.25425 1.26144 1.27700 1.28990 1.29410 1.30077 1.31146 1.33367 1.33785 1.35531 1.39296 1.39930 1.41080 1.43746 1.44728 1.45646 1.48229 1.48450 1.49472 1.49937 1.50782 1.51171 1.51773 1.52638 1.54107 1.56338 1.56800 1.57061 1.57335 1.57558 1.57991 1.59033 1.60307 1.61266 1.62795 1.63389 1.64752 1.65202 1.65634 1.66125 1.66802 1.67661 1.68577 1.69460 1.70242 1.72618 1.73594 1.74195 1.74732 1.75339 1.75785 1.77112 1.77553 1.77985 1.80374 1.82558 1.83419 1.84519 1.87263 1.87675 1.88500 1.88780 1.89041 1.90083 1.90327 1.91198 1.91745 1.91900 1.92724 1.93643 1.94275 1.96013 1.96443 1.97262 1.98388 1.99444 2.00097 2.00735 2.01905 2.03169 2.03771 2.04345 2.04967 2.07180 2.08111 2.08579 2.09298 2.11370 2.11847 2.13653 2.16177 2.18616 2.20737 2.21534 2.22977 2.27229 2.28352 2.30294 2.32244 2.32389 2.35596 2.37852 2.39998 2.40265 2.41212 2.42065 2.42795 2.44084 2.45427 2.46135 2.48280 2.50771 2.53627 2.55278 2.55707 2.59246 2.60061 2.60837 2.61880 2.64540 2.65199 2.66602 2.66744 2.68001 2.69807 2.69945 2.70564 2.72443 2.72796 2.73206 2.74012 2.74571 2.76188 2.76896 2.77198 2.78474 2.78925 2.79263 2.80088 2.80220 2.81051 2.83408 2.83892 2.84810 2.86098 2.86422 2.88284 2.89664 2.89785 2.90223 2.91381 2.92854 2.93125 2.94456 2.94902 2.96662 2.98603 2.99300 3.02953 3.03520 3.04693 3.07054 3.07832 3.10888 3.13744 3.15075 3.17990 3.18889 3.21144 3.28731 3.33012 3.34108 3.35712 3.37286 3.38530 3.39374 3.41170 3.42509 3.46888 3.49562 3.50129 3.52971 3.55001 3.58216 3.59520 3.64250 3.65473 3.75954 3.78666 3.81403 3.84870 3.88876 3.90825 3.96851 3.98081 3.99537 4.01832 4.03190 4.04024 4.05951 4.06954 4.10815 4.14820 4.16484 4.17160 4.20655 4.49364 4.83108 4.84242 4.88212 5.00004 5.02053 5.04437 5.13379 5.24950 5.43303 5.76668 5.81144 7.99585 17.29508 17.52283 17.54736 23.57660 23.63384 23.82725 23.85101 23.91390 23.91906 23.94489 23.95312 23.96190 23.96557 24.03552 24.07304 24.09006 24.09144 24.17871 24.19047 35.59274 35.65917 49.92916 50.02854 189.16628 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 S O O N N 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 -0.202900 -0.073362 -0.416027 0.431525 0.146211 -1.188466 0.047275 -0.212196 1.648327 -1.431976 -0.211953 0.123071 0.643365 0.272910 -0.427808 -0.381445 -0.331305 -0.411336 -0.016743 -0.413560 -0.102034 0.240202 0.229122 0.186426 0.185919 0.188066 0.161560 0.169738 0.169661 0.157727 0.165300 0.165428 0.163297 0.162235 0.163744 -0.00000 4.5524 3.6961 -1.9061 6.1660 -96.6802 -126.5187 -131.3600 -3.8000 -3.0529 8.3411 21.5061 -8.3324 -13.1737 -3.8000 -3.0529 8.3411 -18.9732 31.4290 10.3777 16.3893 -2.3134 -26.2337 39.7998 6.8380 -9.2168 -13.5980 -7389.9113 -1613.3525 -975.6938 -89.4232 -193.2012 -22.0420 42.7371 45.6224 13.4024 -1507.3434 -1510.6146 -472.1079 3.0171 -62.8353 24.1317 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 APULGAR 2022-11-14T00:00:00.000 0 Wavefunction mefenacet CONF13 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1276.5970771 RMSD=3.923e-09 Dipole=-0.5940105,-2.2286912,-0.7516413 Quadrupole=10.3752079,-2.0764112,-8.2987967,9.7671524,7.1542794,-3.0947508 PG=C01 [X(C16H14N2O2S1)] 0 1.6626116775 2.9815129002 -0.7649267048 0 -0.5954549087 1.6300616621 -1.0084811616 0 -1.5609322211 1.2154754444 1.4892683741 0 -2.1478453504 -0.9360514754 1.0762523172 0 1.2282840104 0.4775527352 -0.1032452171 0 -2.4229462279 -1.9905137009 0.1389334019 0 -1.7165605943 0.2874832785 0.6946758911 0 -1.4284136038 0.47609765 -0.7995162937 0 2.9995997684 2.0538048567 -0.0824450018 0 2.5599250951 0.7418576697 0.2050584808 0 -2.4291195532 -1.1678975822 2.4996300309 0 -3.5609968076 -1.9316992416 -0.6653925338 0 -1.5545642578 -3.0805500891 0.0567972856 0 0.667242446 1.5253912628 -0.5971139088 0 4.3060481398 2.4625357029 0.1706855781 0 3.4557012098 -0.1742669737 0.7624875529 0 -3.821673956 -2.9612409904 -1.5695618697 0 -1.8242795468 -4.1102531402 -0.8415915916 0 5.1849846751 1.5343870151 0.726098723 0 4.7623345341 0.2301361876 1.0184354849 0 -2.9553963607 -4.0503908913 -1.6579331475 0 -0.9620501478 -0.4036162293 -1.2421655665 0 -2.3537984219 0.6994916561 -1.3294076146 0 -2.5758513707 -2.2353656441 2.6535196319 0 -3.3323108786 -0.6331890288 2.8075673914 0 -1.5911062249 -0.8254217794 3.1082218093 0 -4.2321584728 -1.0844755939 -0.5804247999 0 -0.6735813956 -3.1085743414 0.6879662769 0 4.6315513058 3.4712734161 -0.0544521195 0 3.1223266818 -1.1809033185 0.9871886416 0 -4.7039043021 -2.9137122415 -2.1981468318 0 -1.1479149226 -4.9550148871 -0.9097393347 0 6.2074229353 1.8287688195 0.9338839477 0 5.4638409197 -0.474184842 1.451317761 0 -3.1607308706 -4.8513120657 -2.3594835721 Gaussian 16 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H14N2O2S)] 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 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6626,2.9815,-.7649;-.5955,1.6301,-1.0085;-1.5609,1.2155,1.4893;-2.1478,-.9361,1.0763;1.2283,.4776,-.1032;-2.4229,-1.9905,.1389;-1.7166,.2875,.6947;-1.4284,.4761,-.7995;2.9996,2.0538,-.0824;2.5599,.7419,.2051;-2.4291,-1.1679,2.4996;-3.561,-1.9317,-.6654;-1.5546,-3.0806,.0568;.6672,1.5254,-.5971;4.306,2.4625,.1707;3.4557,-.1743,.7625;-3.8217,-2.9612,-1.5696;-1.8243,-4.1103,-.8416;5.185,1.5344,.7261;4.7623,.2301,1.0184;-2.9554,-4.0504,-1.6579;-.962,-.4036,-1.2422;-2.3538,.6995,-1.3294;-2.5759,-2.2354,2.6535;-3.3323,-.6332,2.8076;-1.5911,-.8254,3.1082;-4.2322,-1.0845,-.5804;-.6736,-3.1086,.688;4.6316,3.4713,-.0545;3.1223,-1.1809,.9872;-4.7039,-2.9137,-2.1981;-1.1479,-4.955,-.9097;6.2074,1.8288,.9339;5.4638,-.4742,1.4513;-3.1607,-4.8513,-2.3595; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/mefenace #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 mefenacet CONF13 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 32 16 16 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 575 A 554 A 554 882 575 78 78 1701.5098373619 35 35 35 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 -0.0330206590 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.642840 0.000000 4.311788 2.709757 0.000000 5.766874 3.652529 2.268065 0.000000 2.626077 2.339605 3.295506 3.845483 0.000000 6.498446 4.214837 3.583970 1.437407 4.413783 0.000000 4.561474 2.441340 1.231571 1.352274 3.056945 2.448898 0.000000 3.979037 1.438443 2.408895 2.455658 2.746423 2.820276 1.533367 0.000000 1.764642 3.736512 4.896073 6.064488 2.371194 6.768273 5.095682 4.755066 0.000000 2.600403 3.495427 4.342231 5.073210 1.392184 5.683241 4.328338 4.121486 1.413215 0.000000 6.679611 4.847447 2.730393 1.469310 4.781116 2.499925 2.425641 3.819489 6.820372 5.814017 0.000000 7.171865 4.647396 4.306684 2.453903 5.390521 1.394833 3.190063 3.219221 7.698409 6.735820 3.447014 0.000000 6.911878 4.923878 4.528559 2.447477 4.519951 1.396071 3.431731 3.660455 6.864503 5.617989 3.223433 2.422228 0.000000 1.771782 1.332135 3.068192 4.096776 1.287105 4.738420 2.980546 2.352394 2.446221 2.199921 5.141117 5.462064 5.155455 0.000000 2.851748 5.109616 6.141277 7.350047 3.672578 8.069078 6.424736 6.145834 1.392100 2.451706 7.997907 9.049791 8.067561 3.835187 0.000000 3.937907 4.775332 5.256064 5.663788 2.477045 6.184341 5.193275 5.168888 2.426158 1.397293 6.215793 7.373022 5.835001 3.537352 2.833028 0.000000 8.126571 5.639447 5.649102 3.728730 6.283109 2.411992 4.484694 4.258634 8.596044 7.588611 4.659787 1.394787 2.792681 6.420739 9.925003 8.134240 0.000000 7.903002 5.872740 5.819420 3.722684 5.559790 2.411043 4.659593 4.603596 7.863951 6.622666 4.493000 2.791654 1.392888 6.166680 9.044732 6.778145 2.416558 0.000000 4.089553 6.035843 6.796435 7.745713 4.178539 8.405373 7.013350 6.869099 2.387351 2.791151 8.271780 9.510110 8.195555 4.707544 1.393726 2.431305 10.324758 9.135064 0.000000 4.512066 5.896956 6.416875 7.008133 3.716032 7.571860 6.487233 6.456842 2.764948 2.402925 7.474319 8.762799 7.196430 4.588841 2.431149 1.391525 9.516713 8.104453 1.401843 0.000000 8.459972 6.185358 6.291165 4.222205 6.357870 2.784839 5.087891 4.853623 8.672102 7.540236 5.086361 2.416763 2.417276 6.733364 9.924245 7.873052 1.394451 1.396217 10.155745 9.222214 0.000000 4.309954 2.079626 3.231230 2.657943 2.621290 2.561229 2.190493 1.089647 4.804013 3.976289 4.091143 3.069565 3.033868 2.606100 6.161480 4.856723 3.850465 3.826625 6.739136 6.187127 4.176752 0.000000 4.653795 2.015124 2.973182 2.916268 3.792630 3.065442 2.161651 1.089508 5.661091 5.147918 4.260792 2.970086 4.104760 3.216373 7.050685 6.236166 3.951366 4.863332 7.858461 7.508130 4.799087 1.778039 0.000000 7.540966 5.680999 3.780720 2.087865 5.425046 2.531102 3.307600 4.537852 7.547724 6.421450 1.088439 3.475328 2.915533 5.935282 8.694555 6.648591 4.462442 4.036814 8.840620 7.912090 4.693293 4.597393 4.952414 0.000000 7.125871 5.212956 2.879801 2.119466 5.523188 3.129038 2.814711 4.226866 7.460911 6.586520 1.093843 3.714819 4.088606 5.678710 8.653392 7.104229 4.981823 5.261226 9.031900 8.334843 5.635604 4.697997 4.455119 1.778463 0.000000 6.330933 4.895709 2.605222 2.109762 4.467687 3.296372 2.660733 4.121995 6.288472 5.302432 1.090844 4.398236 3.794487 4.935177 7.363166 5.603279 5.605249 5.142520 7.560332 6.771087 5.914216 4.415824 4.753905 1.778881 1.777397 0.000000 7.163422 4.558241 4.087647 2.666640 5.699479 2.147471 3.136301 3.216267 7.899058 7.077067 3.569964 1.084189 3.399982 5.551199 9.276121 7.857167 2.160819 3.875748 9.861442 9.229597 3.404086 3.405155 2.696618 3.811338 3.534385 4.544049 0.000000 6.682654 5.033757 4.486299 2.654068 4.135628 2.147504 3.552613 3.953764 6.382472 5.051197 3.182808 3.399086 1.084108 4.992282 7.490097 5.066230 3.876677 2.160327 7.475382 6.387909 3.405428 3.335479 4.625397 2.871328 4.205839 3.451416 4.285938 0.000000 3.091802 5.623329 6.768940 8.164755 4.532877 8.923814 7.141165 6.800689 2.161774 3.436378 8.826002 9.832762 9.011481 4.449346 1.083601 3.916628 10.729856 9.988838 2.160342 3.416601 10.803164 6.907518 7.622558 9.583605 9.405364 8.196680 9.979822 8.484693 0.000000 4.746197 5.070121 5.284660 5.276609 2.743523 5.667897 5.065230 5.162093 3.409181 2.150589 5.753799 6.925426 5.132991 3.982648 3.916953 1.083949 7.610895 6.032781 3.419872 2.163709 7.222835 4.717661 6.236221 6.029742 6.728753 5.180888 7.520317 4.267829 5.000552 0.000000 8.794335 6.240236 6.365964 4.600681 7.147038 3.393672 5.247885 4.916891 9.407252 8.479493 5.503783 2.149401 3.876977 7.149697 10.756145 9.102147 1.084301 3.400616 11.230624 10.480451 2.154333 4.606078 4.396925 5.341108 5.669147 6.496770 2.487102 4.960960 11.511481 8.625479 0.000000 8.420719 6.608948 6.633308 4.593048 5.984108 3.393182 5.511923 5.439468 8.185954 6.888048 5.254288 3.875965 2.147830 6.737076 9.270010 6.844354 3.399925 1.084313 9.213790 8.095350 2.155256 4.567306 5.796872 4.704499 6.104763 5.778752 4.960048 2.487368 10.253589 6.006431 4.297903 0.000000 4.986992 7.077529 7.812293 8.801989 5.262437 9.471121 8.076032 7.946093 3.372491 3.875152 9.274774 10.588712 9.226003 5.755831 2.144611 3.407859 11.392727 10.145568 1.084073 2.156631 11.191036 7.817933 8.927053 9.829560 10.028881 8.519949 10.943719 8.472665 2.481532 4.310312 12.302756 10.174461 0.000000 5.594902 6.869755 7.225222 7.634904 4.611118 8.137753 7.260221 7.312487 3.849110 3.385949 7.992435 9.383630 7.615500 5.585851 3.406586 2.144076 10.076306 8.461390 2.153617 1.084235 9.661276 6.967920 8.380062 8.317674 8.901516 7.255410 9.925363 6.722400 4.304264 2.489489 11.074878 8.328730 2.474722 0.000000 9.335973 7.100285 7.360581 5.306551 7.262979 3.869183 6.149857 5.815128 9.529702 8.401567 6.141155 3.399161 3.399086 7.643407 10.753926 8.683238 2.152485 2.153896 10.952120 10.000321 1.084348 5.085725 5.702948 5.684669 6.672362 6.969025 4.301403 4.302325 11.631778 8.009303 2.482279 2.482728 11.967960 10.395417 0.000000 C16H14N2O2S 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 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9677,-1.7028,-.8548;-.3298,-1.8571,-.903;.5261,-1.8467,1.668;2.2446,-.425,1.2562;-1.2523,.1828,-.2238;3.1274,.2191,.3224;1.2296,-1.2295,.8674;.9897,-1.3472,-.6425;-3.5989,-.1372,-.3404;-2.5209,.7282,-.0468;2.5079,-.2734,2.6938;4.0896,-.5267,-.3584;3.027,1.5967,.1202;-1.342,-1.0362,-.6271;-4.9238,.2702,-.2116;-2.7857,2.0291,.389;4.9443,.1074,-1.26;3.8889,2.2264,-.7748;-5.1678,1.5715,.2236;-4.1086,2.4404,.5205;4.8456,1.4827,-1.4682;1.1283,-.396,-1.1558;1.6652,-2.0888,-1.0677;3.2164,.5413,2.8314;2.9325,-1.1923,3.1083;1.5821,-.0423,3.2224;4.1631,-1.5937,-.1806;2.2718,2.1603,.6562;-5.742,-.4025,-.4401;-1.9622,2.6957,.6179;5.6895,-.4727,-1.7928;3.8086,3.2956,-.9363;-6.1911,1.9122,.3333;-4.323,3.448,.8585;5.5125,1.9747,-2.1675; 0.5599027 0.1502053 0.1388429 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= 554 RedAO= T EigKep= 1.19D-06 NBF= 554 NBsUse= 553 1.00D-06 EigRej= 8.13D-07 NBFU= 553 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= 570 570 570 570 570 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1276.59707706014 -1276.59707706 1 1.272320425274e+03 -6.396387990399e+03 2.145994006850e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246051501 LenY= 4245720301 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8047 258.05 0.0159 0.000 77 79 -0.40646 77 80 0.21539 77 82 0.15439 78 79 0.20087 78 80 -0.12287 78 82 0.44409 -1276.42050901 2 Singlet-A 5.0498 245.52 0.2418 0.000 77 79 0.14836 77 82 0.18936 78 79 0.57800 78 80 -0.19753 78 82 -0.20870 3 Singlet-A 5.0860 243.77 0.0028 0.000 78 79 0.25505 78 80 0.63979 4 Singlet-A 5.1210 242.11 0.0021 0.000 77 83 -0.25672 78 81 0.16814 78 83 0.61873 5 Singlet-A 5.2054 238.18 0.0061 0.000 75 79 0.20945 75 80 0.33552 75 81 -0.10355 76 80 0.26096 76 81 0.45199 78 81 0.15146 6 Singlet-A 5.3075 233.60 0.0313 0.000 74 80 -0.11553 76 79 0.17877 76 80 0.24034 76 81 -0.18616 77 81 0.12713 77 83 0.48133 78 81 0.23680 78 83 0.15653 7 Singlet-A 5.3089 233.54 0.0807 0.000 74 80 -0.16487 76 79 0.26993 76 80 0.41265 76 81 -0.16290 77 83 -0.30646 78 81 -0.20414 8 Singlet-A 5.3447 231.98 0.0010 0.000 76 81 -0.13908 77 83 -0.24408 78 81 0.58417 78 83 -0.25658 9 Singlet-A 5.3902 230.02 0.0029 0.000 77 79 0.32935 77 80 0.60917 10 Singlet-A 5.5052 225.21 0.1632 0.000 76 79 -0.21314 76 80 0.13875 77 79 0.37333 77 80 -0.19296 77 82 0.21991 78 82 0.37567 78 87 -0.11223 PT32975S 2022-11-14T15:12:49.000 -88.88828 -19.18947 -19.10335 -14.35887 -14.32102 -10.30572 -10.28657 -10.24427 -10.22414 -10.21937 -10.21629 -10.19835 -10.18730 -10.18509 -10.18441 -10.18357 -10.18334 -10.18224 -10.18020 -10.17892 -10.17837 -7.97453 -5.93766 -5.93434 -5.92947 -1.11627 -1.05270 -0.97184 -0.95737 -0.86211 -0.85929 -0.81393 -0.77415 -0.75948 -0.75810 -0.75132 -0.73073 -0.69873 -0.63837 -0.62568 -0.62034 -0.60797 -0.59271 -0.56213 -0.54112 -0.52450 -0.51995 -0.50625 -0.49499 -0.48508 -0.47913 -0.46303 -0.46128 -0.44881 -0.44503 -0.44082 -0.43109 -0.42945 -0.42463 -0.40555 -0.40350 -0.39457 -0.38432 -0.38013 -0.37075 -0.36575 -0.36260 -0.35727 -0.34772 -0.32739 -0.31252 -0.30159 -0.28646 -0.27217 -0.26833 -0.25489 -0.24508 -0.23678 -0.03212 -0.03162 -0.02517 -0.02214 -0.01213 0.00190 0.00349 0.01176 0.01840 0.02035 0.02408 0.02602 0.03174 0.04057 0.04246 0.04582 0.04833 0.05095 0.05470 0.06201 0.06282 0.06640 0.06959 0.07284 0.07680 0.08006 0.08396 0.08962 0.09117 0.09269 0.10192 0.10321 0.10849 0.11244 0.11752 0.12142 0.12277 0.12558 0.12706 0.13183 0.13491 0.13675 0.14125 0.14353 0.14770 0.15057 0.15554 0.15774 0.15882 0.16338 0.16608 0.16805 0.17058 0.17482 0.17896 0.18296 0.18552 0.18712 0.18917 0.19269 0.19344 0.19837 0.20053 0.20206 0.20479 0.21084 0.21328 0.21428 0.21588 0.21762 0.22102 0.22213 0.22766 0.22917 0.23211 0.23394 0.23751 0.24032 0.24188 0.24472 0.24953 0.25145 0.25432 0.25593 0.26005 0.26425 0.26960 0.27355 0.27920 0.28127 0.28870 0.28938 0.29505 0.29826 0.30227 0.30403 0.31067 0.31369 0.31732 0.31973 0.32441 0.32831 0.33221 0.33433 0.33633 0.34043 0.34480 0.35044 0.35593 0.35750 0.36656 0.36947 0.37141 0.37755 0.38409 0.38746 0.39329 0.39804 0.41143 0.41405 0.42095 0.43212 0.44127 0.44709 0.46594 0.47139 0.48016 0.48810 0.49970 0.50761 0.51433 0.51990 0.52589 0.52834 0.53546 0.53926 0.54054 0.54361 0.55381 0.56133 0.56408 0.56763 0.57556 0.57924 0.58129 0.58347 0.59235 0.59333 0.59551 0.61139 0.61475 0.62266 0.63039 0.63803 0.64294 0.65162 0.66522 0.67511 0.67899 0.68203 0.68774 0.69451 0.69688 0.70011 0.70396 0.71137 0.71649 0.72314 0.72797 0.73201 0.73979 0.74431 0.74800 0.75662 0.76199 0.76623 0.77232 0.77750 0.78882 0.79742 0.81061 0.81408 0.81863 0.82555 0.82835 0.83233 0.83348 0.83677 0.84742 0.84978 0.85398 0.85991 0.87257 0.88053 0.88662 0.89964 0.90984 0.91550 0.91861 0.93185 0.94110 0.95039 0.95747 0.96173 0.96731 0.98922 1.00038 1.00264 1.01180 1.01431 1.02066 1.03154 1.03324 1.03858 1.03980 1.05599 1.06459 1.06854 1.07392 1.09039 1.09793 1.10881 1.12119 1.13720 1.14123 1.15225 1.16156 1.17030 1.19214 1.21037 1.22476 1.23812 1.25425 1.26144 1.27700 1.28990 1.29410 1.30077 1.31146 1.33367 1.33785 1.35531 1.39296 1.39930 1.41080 1.43746 1.44728 1.45646 1.48229 1.48450 1.49472 1.49937 1.50782 1.51171 1.51773 1.52638 1.54107 1.56338 1.56800 1.57061 1.57335 1.57558 1.57991 1.59033 1.60307 1.61266 1.62795 1.63389 1.64752 1.65202 1.65634 1.66125 1.66802 1.67661 1.68577 1.69460 1.70242 1.72618 1.73594 1.74195 1.74732 1.75339 1.75785 1.77112 1.77553 1.77985 1.80374 1.82558 1.83419 1.84519 1.87263 1.87675 1.88500 1.88780 1.89041 1.90083 1.90327 1.91198 1.91745 1.91900 1.92724 1.93643 1.94275 1.96013 1.96443 1.97262 1.98388 1.99444 2.00097 2.00735 2.01905 2.03169 2.03771 2.04345 2.04967 2.07180 2.08111 2.08579 2.09298 2.11370 2.11847 2.13653 2.16177 2.18616 2.20737 2.21534 2.22977 2.27229 2.28352 2.30294 2.32244 2.32389 2.35596 2.37852 2.39998 2.40265 2.41212 2.42065 2.42795 2.44084 2.45427 2.46135 2.48280 2.50771 2.53627 2.55278 2.55707 2.59246 2.60061 2.60837 2.61880 2.64540 2.65199 2.66602 2.66744 2.68001 2.69807 2.69945 2.70564 2.72443 2.72796 2.73206 2.74012 2.74571 2.76188 2.76896 2.77198 2.78474 2.78925 2.79263 2.80088 2.80220 2.81051 2.83408 2.83892 2.84810 2.86098 2.86422 2.88284 2.89664 2.89785 2.90223 2.91381 2.92854 2.93125 2.94456 2.94902 2.96662 2.98603 2.99300 3.02953 3.03520 3.04693 3.07054 3.07832 3.10888 3.13744 3.15075 3.17990 3.18889 3.21144 3.28731 3.33012 3.34108 3.35712 3.37286 3.38530 3.39374 3.41170 3.42509 3.46888 3.49562 3.50129 3.52971 3.55001 3.58216 3.59520 3.64250 3.65473 3.75954 3.78666 3.81403 3.84870 3.88876 3.90825 3.96851 3.98081 3.99537 4.01832 4.03190 4.04024 4.05951 4.06954 4.10815 4.14820 4.16484 4.17160 4.20655 4.49364 4.83108 4.84242 4.88212 5.00004 5.02053 5.04437 5.13379 5.24950 5.43303 5.76668 5.81144 7.99585 17.29508 17.52283 17.54736 23.57660 23.63384 23.82725 23.85101 23.91390 23.91906 23.94489 23.95312 23.96190 23.96557 24.03552 24.07304 24.09006 24.09144 24.17871 24.19047 35.59274 35.65917 49.92916 50.02854 189.16628 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 S O O N N 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 -0.202900 -0.073362 -0.416027 0.431525 0.146211 -1.188466 0.047275 -0.212196 1.648327 -1.431976 -0.211953 0.123071 0.643365 0.272910 -0.427808 -0.381445 -0.331305 -0.411336 -0.016743 -0.413560 -0.102034 0.240202 0.229122 0.186426 0.185919 0.188066 0.161560 0.169738 0.169661 0.157727 0.165300 0.165428 0.163297 0.162235 0.163744 -0.00000 4.5524 3.6961 -1.9061 6.1660 -96.6802 -126.5187 -131.3600 -3.8000 -3.0529 8.3411 21.5061 -8.3324 -13.1737 -3.8000 -3.0529 8.3411 -18.9732 31.4290 10.3777 16.3893 -2.3134 -26.2337 39.7998 6.8380 -9.2168 -13.5980 -7389.9113 -1613.3525 -975.6938 -89.4232 -193.2012 -22.0420 42.7371 45.6224 13.4024 -1507.3434 -1510.6146 -472.1079 3.0171 -62.8353 24.1317 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 APULGAR 2022-11-14T00:00:00.000 0 Electronic spectrum mefenacet CONF13 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1276.5970771 RMSD=5.150e-09 PG=C01 [X(C16H14N2O2S1)] 0 1.6626116775 2.9815129002 -0.7649267048 0 -0.5954549087 1.6300616621 -1.0084811616 0 -1.5609322211 1.2154754444 1.4892683741 0 -2.1478453504 -0.9360514754 1.0762523172 0 1.2282840104 0.4775527352 -0.1032452171 0 -2.4229462279 -1.9905137009 0.1389334019 0 -1.7165605943 0.2874832785 0.6946758911 0 -1.4284136038 0.47609765 -0.7995162937 0 2.9995997684 2.0538048567 -0.0824450018 0 2.5599250951 0.7418576697 0.2050584808 0 -2.4291195532 -1.1678975822 2.4996300309 0 -3.5609968076 -1.9316992416 -0.6653925338 0 -1.5545642578 -3.0805500891 0.0567972856 0 0.667242446 1.5253912628 -0.5971139088 0 4.3060481398 2.4625357029 0.1706855781 0 3.4557012098 -0.1742669737 0.7624875529 0 -3.821673956 -2.9612409904 -1.5695618697 0 -1.8242795468 -4.1102531402 -0.8415915916 0 5.1849846751 1.5343870151 0.726098723 0 4.7623345341 0.2301361876 1.0184354849 0 -2.9553963607 -4.0503908913 -1.6579331475 0 -0.9620501478 -0.4036162293 -1.2421655665 0 -2.3537984219 0.6994916561 -1.3294076146 0 -2.5758513707 -2.2353656441 2.6535196319 0 -3.3323108786 -0.6331890288 2.8075673914 0 -1.5911062249 -0.8254217794 3.1082218093 0 -4.2321584728 -1.0844755939 -0.5804247999 0 -0.6735813956 -3.1085743414 0.6879662769 0 4.6315513058 3.4712734161 -0.0544521195 0 3.1223266818 -1.1809033185 0.9871886416 0 -4.7039043021 -2.9137122415 -2.1981468318 0 -1.1479149226 -4.9550148871 -0.9097393347 0 6.2074229353 1.8287688195 0.9338839477 0 5.4638409197 -0.474184842 1.451317761 0 -3.1607308706 -4.8513120657 -2.3594835721 Gaussian 16 14-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C16H14N2O2S)] 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 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.6626,2.9815,-.7649;-.5955,1.6301,-1.0085;-1.5609,1.2155,1.4893;-2.1478,-.9361,1.0763;1.2283,.4776,-.1032;-2.4229,-1.9905,.1389;-1.7166,.2875,.6947;-1.4284,.4761,-.7995;2.9996,2.0538,-.0824;2.5599,.7419,.2051;-2.4291,-1.1679,2.4996;-3.561,-1.9317,-.6654;-1.5546,-3.0806,.0568;.6672,1.5254,-.5971;4.306,2.4625,.1707;3.4557,-.1743,.7625;-3.8217,-2.9612,-1.5696;-1.8243,-4.1103,-.8416;5.185,1.5344,.7261;4.7623,.2301,1.0184;-2.9554,-4.0504,-1.6579;-.962,-.4036,-1.2422;-2.3538,.6995,-1.3294;-2.5759,-2.2354,2.6535;-3.3323,-.6332,2.8076;-1.5911,-.8254,3.1082;-4.2322,-1.0845,-.5804;-.6736,-3.1086,.688;4.6316,3.4713,-.0545;3.1223,-1.1809,.9872;-4.7039,-2.9137,-2.1981;-1.1479,-4.955,-.9097;6.2074,1.8288,.9339;5.4638,-.4742,1.4513;-3.1607,-4.8513,-2.3595; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/mefenace #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 mefenacet CONF13 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 32 16 16 14 14 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 31.9720718 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 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 13.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1079 A 953 A 953 1386 1079 78 78 1701.5098373619 35 35 35 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 -0.0330206590 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.642840 0.000000 4.311788 2.709757 0.000000 5.766874 3.652529 2.268065 0.000000 2.626077 2.339605 3.295506 3.845483 0.000000 6.498446 4.214837 3.583970 1.437407 4.413783 0.000000 4.561474 2.441340 1.231571 1.352274 3.056945 2.448898 0.000000 3.979037 1.438443 2.408895 2.455658 2.746423 2.820276 1.533367 0.000000 1.764642 3.736512 4.896073 6.064488 2.371194 6.768273 5.095682 4.755066 0.000000 2.600403 3.495427 4.342231 5.073210 1.392184 5.683241 4.328338 4.121486 1.413215 0.000000 6.679611 4.847447 2.730393 1.469310 4.781116 2.499925 2.425641 3.819489 6.820372 5.814017 0.000000 7.171865 4.647396 4.306684 2.453903 5.390521 1.394833 3.190063 3.219221 7.698409 6.735820 3.447014 0.000000 6.911878 4.923878 4.528559 2.447477 4.519951 1.396071 3.431731 3.660455 6.864503 5.617989 3.223433 2.422228 0.000000 1.771782 1.332135 3.068192 4.096776 1.287105 4.738420 2.980546 2.352394 2.446221 2.199921 5.141117 5.462064 5.155455 0.000000 2.851748 5.109616 6.141277 7.350047 3.672578 8.069078 6.424736 6.145834 1.392100 2.451706 7.997907 9.049791 8.067561 3.835187 0.000000 3.937907 4.775332 5.256064 5.663788 2.477045 6.184341 5.193275 5.168888 2.426158 1.397293 6.215793 7.373022 5.835001 3.537352 2.833028 0.000000 8.126571 5.639447 5.649102 3.728730 6.283109 2.411992 4.484694 4.258634 8.596044 7.588611 4.659787 1.394787 2.792681 6.420739 9.925003 8.134240 0.000000 7.903002 5.872740 5.819420 3.722684 5.559790 2.411043 4.659593 4.603596 7.863951 6.622666 4.493000 2.791654 1.392888 6.166680 9.044732 6.778145 2.416558 0.000000 4.089553 6.035843 6.796435 7.745713 4.178539 8.405373 7.013350 6.869099 2.387351 2.791151 8.271780 9.510110 8.195555 4.707544 1.393726 2.431305 10.324758 9.135064 0.000000 4.512066 5.896956 6.416875 7.008133 3.716032 7.571860 6.487233 6.456842 2.764948 2.402925 7.474319 8.762799 7.196430 4.588841 2.431149 1.391525 9.516713 8.104453 1.401843 0.000000 8.459972 6.185358 6.291165 4.222205 6.357870 2.784839 5.087891 4.853623 8.672102 7.540236 5.086361 2.416763 2.417276 6.733364 9.924245 7.873052 1.394451 1.396217 10.155745 9.222214 0.000000 4.309954 2.079626 3.231230 2.657943 2.621290 2.561229 2.190493 1.089647 4.804013 3.976289 4.091143 3.069565 3.033868 2.606100 6.161480 4.856723 3.850465 3.826625 6.739136 6.187127 4.176752 0.000000 4.653795 2.015124 2.973182 2.916268 3.792630 3.065442 2.161651 1.089508 5.661091 5.147918 4.260792 2.970086 4.104760 3.216373 7.050685 6.236166 3.951366 4.863332 7.858461 7.508130 4.799087 1.778039 0.000000 7.540966 5.680999 3.780720 2.087865 5.425046 2.531102 3.307600 4.537852 7.547724 6.421450 1.088439 3.475328 2.915533 5.935282 8.694555 6.648591 4.462442 4.036814 8.840620 7.912090 4.693293 4.597393 4.952414 0.000000 7.125871 5.212956 2.879801 2.119466 5.523188 3.129038 2.814711 4.226866 7.460911 6.586520 1.093843 3.714819 4.088606 5.678710 8.653392 7.104229 4.981823 5.261226 9.031900 8.334843 5.635604 4.697997 4.455119 1.778463 0.000000 6.330933 4.895709 2.605222 2.109762 4.467687 3.296372 2.660733 4.121995 6.288472 5.302432 1.090844 4.398236 3.794487 4.935177 7.363166 5.603279 5.605249 5.142520 7.560332 6.771087 5.914216 4.415824 4.753905 1.778881 1.777397 0.000000 7.163422 4.558241 4.087647 2.666640 5.699479 2.147471 3.136301 3.216267 7.899058 7.077067 3.569964 1.084189 3.399982 5.551199 9.276121 7.857167 2.160819 3.875748 9.861442 9.229597 3.404086 3.405155 2.696618 3.811338 3.534385 4.544049 0.000000 6.682654 5.033757 4.486299 2.654068 4.135628 2.147504 3.552613 3.953764 6.382472 5.051197 3.182808 3.399086 1.084108 4.992282 7.490097 5.066230 3.876677 2.160327 7.475382 6.387909 3.405428 3.335479 4.625397 2.871328 4.205839 3.451416 4.285938 0.000000 3.091802 5.623329 6.768940 8.164755 4.532877 8.923814 7.141165 6.800689 2.161774 3.436378 8.826002 9.832762 9.011481 4.449346 1.083601 3.916628 10.729856 9.988838 2.160342 3.416601 10.803164 6.907518 7.622558 9.583605 9.405364 8.196680 9.979822 8.484693 0.000000 4.746197 5.070121 5.284660 5.276609 2.743523 5.667897 5.065230 5.162093 3.409181 2.150589 5.753799 6.925426 5.132991 3.982648 3.916953 1.083949 7.610895 6.032781 3.419872 2.163709 7.222835 4.717661 6.236221 6.029742 6.728753 5.180888 7.520317 4.267829 5.000552 0.000000 8.794335 6.240236 6.365964 4.600681 7.147038 3.393672 5.247885 4.916891 9.407252 8.479493 5.503783 2.149401 3.876977 7.149697 10.756145 9.102147 1.084301 3.400616 11.230624 10.480451 2.154333 4.606078 4.396925 5.341108 5.669147 6.496770 2.487102 4.960960 11.511481 8.625479 0.000000 8.420719 6.608948 6.633308 4.593048 5.984108 3.393182 5.511923 5.439468 8.185954 6.888048 5.254288 3.875965 2.147830 6.737076 9.270010 6.844354 3.399925 1.084313 9.213790 8.095350 2.155256 4.567306 5.796872 4.704499 6.104763 5.778752 4.960048 2.487368 10.253589 6.006431 4.297903 0.000000 4.986992 7.077529 7.812293 8.801989 5.262437 9.471121 8.076032 7.946093 3.372491 3.875152 9.274774 10.588712 9.226003 5.755831 2.144611 3.407859 11.392727 10.145568 1.084073 2.156631 11.191036 7.817933 8.927053 9.829560 10.028881 8.519949 10.943719 8.472665 2.481532 4.310312 12.302756 10.174461 0.000000 5.594902 6.869755 7.225222 7.634904 4.611118 8.137753 7.260221 7.312487 3.849110 3.385949 7.992435 9.383630 7.615500 5.585851 3.406586 2.144076 10.076306 8.461390 2.153617 1.084235 9.661276 6.967920 8.380062 8.317674 8.901516 7.255410 9.925363 6.722400 4.304264 2.489489 11.074878 8.328730 2.474722 0.000000 9.335973 7.100285 7.360581 5.306551 7.262979 3.869183 6.149857 5.815128 9.529702 8.401567 6.141155 3.399161 3.399086 7.643407 10.753926 8.683238 2.152485 2.153896 10.952120 10.000321 1.084348 5.085725 5.702948 5.684669 6.672362 6.969025 4.301403 4.302325 11.631778 8.009303 2.482279 2.482728 11.967960 10.395417 0.000000 C16H14N2O2S 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 0 284.24839999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;4;5;2;3;1;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nS0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.9677,-1.7028,-.8548;-.3298,-1.8571,-.903;.5261,-1.8467,1.668;2.2446,-.425,1.2562;-1.2523,.1828,-.2238;3.1274,.2191,.3224;1.2296,-1.2295,.8674;.9897,-1.3472,-.6425;-3.5989,-.1372,-.3404;-2.5209,.7282,-.0468;2.5079,-.2734,2.6938;4.0896,-.5267,-.3584;3.027,1.5967,.1202;-1.342,-1.0362,-.6271;-4.9238,.2702,-.2116;-2.7857,2.0291,.389;4.9443,.1074,-1.26;3.8889,2.2264,-.7748;-5.1678,1.5715,.2236;-4.1086,2.4404,.5205;4.8456,1.4827,-1.4682;1.1283,-.396,-1.1558;1.6652,-2.0888,-1.0677;3.2164,.5413,2.8314;2.9325,-1.1923,3.1083;1.5821,-.0423,3.2224;4.1631,-1.5937,-.1806;2.2718,2.1603,.6562;-5.742,-.4025,-.4401;-1.9622,2.6957,.6179;5.6895,-.4727,-1.7928;3.8086,3.2956,-.9363;-6.1911,1.9122,.3333;-4.323,3.448,.8585;5.5125,1.9747,-2.1675; 0.5599027 0.1502053 0.1388429 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= 953 RedAO= T EigKep= 1.02D-06 NBF= 953 NBsUse= 951 1.00D-06 EigRej= 7.82D-07 NBFU= 951 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= 1044 1044 1044 1044 1044 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1276.60119790595 -1276.66640305289 -0.065205146940 -1276.66623880469 0.000164248195 -1276.66682043373 -0.000581629041 -1276.66684316646 -0.000022732728 -1276.66684613343 -0.000002966970 -1276.66684680503 -0.000000671601 -1276.66684683747 -0.000000032436 -1276.66684684435 -0.000000006884 -1276.66684684455 -0.000000000192 -1276.66684684457 -0.000000000020 -1276.66684684461 -0.000000000045 -1276.66684684466 -0.000000000051 -1276.66684684 13 1.271990022858e+03 -6.396456626833e+03 2.146323275915e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244368673 LenY= 4243203353 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. PT30627.500S 2022-11-14T15:34:14.000 -88.88641 -19.18845 -19.10215 -14.35749 -14.31890 -10.30231 -10.28350 -10.24176 -10.22231 -10.21723 -10.21401 -10.19674 -10.18553 -10.18343 -10.18279 -10.18212 -10.18192 -10.18078 -10.17837 -10.17731 -10.17682 -7.97136 -5.93427 -5.93112 -5.92708 -1.11214 -1.04888 -0.96741 -0.95486 -0.86021 -0.85664 -0.80989 -0.77153 -0.75789 -0.75632 -0.74900 -0.72831 -0.69656 -0.63643 -0.62337 -0.61892 -0.60582 -0.59055 -0.56047 -0.53898 -0.52267 -0.51790 -0.50489 -0.49321 -0.48357 -0.47778 -0.46159 -0.45965 -0.44756 -0.44344 -0.43930 -0.42964 -0.42760 -0.42337 -0.40419 -0.40246 -0.39356 -0.38347 -0.37969 -0.36926 -0.36447 -0.36145 -0.35611 -0.34582 -0.32681 -0.31163 -0.29989 -0.28575 -0.27146 -0.26805 -0.25441 -0.24438 -0.23583 -0.03178 -0.03139 -0.02539 -0.02336 -0.01490 0.00072 0.00358 0.01065 0.01644 0.01868 0.02220 0.02444 0.03017 0.03846 0.04065 0.04394 0.04660 0.04949 0.05373 0.06024 0.06176 0.06513 0.06782 0.07155 0.07483 0.07815 0.08272 0.08746 0.08989 0.09076 0.09989 0.10180 0.10697 0.10997 0.11547 0.11930 0.12089 0.12314 0.12509 0.12964 0.13200 0.13447 0.13862 0.14099 0.14501 0.14732 0.15204 0.15369 0.15605 0.16015 0.16211 0.16466 0.16718 0.17070 0.17453 0.17748 0.18085 0.18348 0.18495 0.18626 0.18732 0.18973 0.19435 0.19647 0.19911 0.20496 0.20577 0.20681 0.20772 0.21190 0.21504 0.21619 0.22188 0.22292 0.22615 0.22820 0.23101 0.23442 0.23520 0.23764 0.24160 0.24453 0.24787 0.25075 0.25324 0.25640 0.25763 0.26400 0.26511 0.27015 0.27273 0.27935 0.28331 0.28584 0.28931 0.29362 0.29388 0.30144 0.30252 0.30576 0.30800 0.31057 0.31234 0.31679 0.31769 0.32054 0.32754 0.32884 0.33493 0.34171 0.34368 0.34405 0.34722 0.35475 0.35608 0.35949 0.36337 0.36836 0.37163 0.37414 0.38221 0.38655 0.38725 0.38862 0.39822 0.39857 0.40300 0.40963 0.41261 0.41798 0.42050 0.42763 0.43233 0.43249 0.43581 0.44086 0.44853 0.44877 0.45294 0.45931 0.46405 0.46604 0.46783 0.47451 0.47872 0.48482 0.48693 0.49222 0.49466 0.49856 0.50277 0.50535 0.51085 0.51963 0.52308 0.52655 0.53210 0.54005 0.54408 0.54775 0.55075 0.55377 0.55981 0.56095 0.56276 0.56396 0.56970 0.57197 0.57710 0.58020 0.58278 0.58755 0.58865 0.59416 0.60072 0.60309 0.60565 0.60878 0.61315 0.61550 0.62163 0.62386 0.62911 0.63228 0.63661 0.63865 0.64393 0.64843 0.65200 0.65756 0.66125 0.66280 0.66321 0.67293 0.67685 0.68452 0.69132 0.69525 0.70245 0.70755 0.71219 0.71886 0.72423 0.72655 0.73190 0.73301 0.73758 0.73908 0.74229 0.74748 0.75293 0.75803 0.75902 0.76417 0.77058 0.77249 0.77926 0.78005 0.78136 0.79077 0.79527 0.80362 0.80942 0.81675 0.82174 0.82429 0.82835 0.83095 0.83433 0.84998 0.85482 0.85901 0.86174 0.87434 0.89153 0.89329 0.89730 0.90438 0.90750 0.91907 0.92342 0.92712 0.93996 0.94407 0.95230 0.95593 0.96226 0.96553 0.97071 0.97545 0.98205 0.98912 0.99243 1.00165 1.00725 1.01307 1.01922 1.03003 1.04048 1.04777 1.05007 1.05694 1.06767 1.07124 1.07786 1.08646 1.08710 1.09195 1.09630 1.09893 1.10160 1.10541 1.11065 1.11901 1.12243 1.12652 1.12928 1.13775 1.14270 1.14980 1.15209 1.15563 1.15746 1.16784 1.17615 1.17759 1.18057 1.18579 1.19090 1.19452 1.20266 1.20694 1.20973 1.21343 1.21548 1.22413 1.22511 1.22801 1.23331 1.24119 1.24589 1.24686 1.25236 1.25644 1.26270 1.26994 1.27494 1.27892 1.28155 1.29010 1.29438 1.29671 1.30131 1.30254 1.31245 1.31666 1.31958 1.32710 1.33377 1.33872 1.34628 1.34855 1.35118 1.35702 1.36507 1.37030 1.37336 1.37914 1.38404 1.38703 1.39320 1.39948 1.40247 1.41370 1.41934 1.42020 1.42191 1.42558 1.43381 1.44152 1.44439 1.45049 1.45751 1.45862 1.46346 1.47391 1.48147 1.48267 1.49348 1.49473 1.49785 1.50309 1.51079 1.52801 1.52920 1.53584 1.54435 1.54784 1.55042 1.56100 1.56904 1.58044 1.58729 1.58896 1.59481 1.60477 1.61354 1.61836 1.62754 1.64105 1.64903 1.66050 1.66581 1.68215 1.69365 1.70328 1.70721 1.71694 1.72772 1.74095 1.74609 1.75838 1.76421 1.77313 1.77578 1.78348 1.80097 1.80674 1.81537 1.82467 1.84025 1.85854 1.86407 1.87534 1.88254 1.89521 1.91291 1.91732 1.93041 1.93669 1.94425 1.94814 1.96157 1.96481 1.97573 1.97812 1.98268 1.98935 2.00001 2.00757 2.01086 2.01461 2.01895 2.02394 2.04391 2.04567 2.05426 2.06035 2.06841 2.07967 2.08607 2.10369 2.11591 2.11715 2.12745 2.13226 2.13666 2.15240 2.15908 2.17474 2.18897 2.19786 2.20470 2.22750 2.23670 2.25139 2.26501 2.27573 2.30311 2.33993 2.34810 2.35983 2.36406 2.37326 2.38381 2.39464 2.40348 2.41022 2.41373 2.42806 2.44852 2.45065 2.48305 2.49153 2.50875 2.51973 2.53102 2.54443 2.55583 2.56202 2.57216 2.58215 2.58823 2.59491 2.62427 2.63816 2.64476 2.66055 2.66241 2.67841 2.70104 2.71227 2.71335 2.75159 2.76369 2.77511 2.78349 2.79235 2.79610 2.80506 2.80752 2.81017 2.81480 2.81610 2.81870 2.82911 2.83233 2.84338 2.85136 2.85950 2.86947 2.87359 2.88083 2.88506 2.89067 2.89377 2.89855 2.90084 2.90565 2.91209 2.91762 2.92515 2.93643 2.93916 2.95092 2.95717 2.96672 2.97351 2.98915 2.99986 3.01894 3.02681 3.03119 3.04150 3.05006 3.05391 3.06639 3.07495 3.08362 3.11275 3.11966 3.13263 3.15148 3.15823 3.15991 3.16683 3.18287 3.19608 3.19847 3.20892 3.22018 3.22557 3.22871 3.24124 3.24335 3.24838 3.25311 3.26126 3.26385 3.26610 3.27068 3.27450 3.28403 3.29156 3.29783 3.29995 3.31378 3.32092 3.33715 3.35200 3.36315 3.36479 3.37188 3.37760 3.38026 3.39671 3.39785 3.40288 3.41293 3.41959 3.42890 3.44135 3.45081 3.45992 3.47934 3.48770 3.49319 3.49669 3.51067 3.51361 3.52958 3.55408 3.56373 3.57562 3.58482 3.58691 3.60387 3.61467 3.61807 3.62841 3.63547 3.64440 3.64772 3.66969 3.67312 3.68643 3.68902 3.70823 3.71011 3.73056 3.74322 3.75312 3.76475 3.77226 3.77323 3.78295 3.78956 3.79597 3.79715 3.80230 3.81745 3.83467 3.83554 3.84633 3.85925 3.88942 3.90545 3.92822 3.95046 3.97063 3.97380 3.99455 4.00691 4.04026 4.06551 4.08843 4.09933 4.10297 4.13294 4.15097 4.15860 4.16382 4.17231 4.17709 4.18762 4.20878 4.21074 4.21876 4.23125 4.26430 4.27216 4.28698 4.29469 4.29939 4.30937 4.31101 4.31914 4.32602 4.32665 4.34120 4.34843 4.34990 4.36272 4.36679 4.38304 4.38665 4.39731 4.40476 4.41033 4.41812 4.42151 4.43626 4.44102 4.45560 4.46064 4.46963 4.47204 4.48821 4.51002 4.51260 4.53347 4.55169 4.55663 4.56150 4.57272 4.58035 4.59254 4.60021 4.60171 4.62321 4.63021 4.65589 4.66829 4.68535 4.69364 4.70739 4.73575 4.74554 4.75198 4.77276 4.79488 4.82071 4.83763 4.84136 4.86582 4.86791 4.89173 4.89326 4.90216 4.92034 4.94590 4.97636 4.99943 5.03082 5.03609 5.05001 5.05842 5.06503 5.11855 5.14613 5.17086 5.21886 5.27794 5.30658 5.32502 5.34752 5.37001 5.38105 5.39585 5.41181 5.44349 5.45849 5.48205 5.50923 5.52457 5.58861 5.63685 5.65355 5.66472 5.71268 5.76735 5.77605 5.81100 5.81821 5.88411 5.88752 5.90833 5.91480 5.94124 5.94526 5.95543 5.96367 5.99294 6.00256 6.04520 6.05756 6.12190 6.13689 6.29386 6.31676 6.34340 6.42013 6.57620 6.59954 6.64942 6.72360 6.93265 6.94030 7.07813 7.09298 7.09433 7.10138 7.12076 7.14429 7.15353 7.16470 7.17987 7.19784 7.21320 7.23221 7.25053 7.28477 7.29697 7.30621 7.31944 7.32433 7.32599 7.35227 7.35951 7.38419 7.39009 7.40272 7.40484 7.41328 7.41761 7.42604 7.44361 7.44561 7.44712 7.46827 7.48060 7.49391 7.51808 7.56920 7.58650 7.59932 7.62511 7.63093 7.63391 7.64884 7.65670 7.69362 7.74426 7.79400 7.85415 7.86050 7.87920 7.89962 7.91383 7.93699 7.94127 7.94654 7.95825 7.96948 7.97354 7.98125 7.98813 8.00764 8.03000 8.06098 8.10331 8.12430 8.14944 8.23431 8.24748 8.28197 8.30388 8.30622 8.40702 8.43344 8.44069 8.47278 8.48228 8.53268 8.59586 8.65049 8.71064 9.35934 9.38084 10.46624 10.57431 10.60820 10.68472 10.69962 10.87843 11.12332 11.26237 11.41285 11.43252 14.40962 14.44752 14.47349 14.49950 14.57133 14.68637 14.82784 14.98468 15.08310 15.12328 17.49160 17.96288 18.00070 23.97480 23.99775 24.37085 24.41514 24.88971 24.95419 24.95624 24.97966 25.05419 25.16857 25.34200 25.38193 25.39924 25.40125 25.77140 25.80090 36.19062 36.34905 50.27764 50.46238 189.68903 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 S O O N N 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 -0.388909 -0.533557 -0.862680 -0.208445 -0.841290 -0.122572 0.645149 0.320818 1.046446 -0.222288 -0.110941 0.080630 -0.070533 0.793429 -0.627138 0.188916 -0.163318 -0.300629 -0.271339 -0.368981 -0.317776 0.226934 0.191183 0.170399 0.157684 0.172118 0.157134 0.168121 0.158038 0.163700 0.157529 0.156005 0.151450 0.151193 0.153520 -0.00000 4.5490 3.5564 -1.9034 6.0798 -97.3100 -126.1605 -130.9597 -3.5410 -2.8788 8.3419 20.8334 -8.0171 -12.8163 -3.5410 -2.8788 8.3419 -16.0137 28.8976 9.7098 15.7994 -3.2242 -25.1309 38.4952 6.4227 -9.4599 -13.1268 -7415.7677 -1611.8449 -975.2811 -82.8490 -185.0192 -19.7170 42.5323 45.3650 14.0543 -1509.5969 -1509.1744 -470.6595 2.8806 -60.5203 23.8984 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 APULGAR 2022-11-14T00:00:00.000 0 Single Point mefenacet CONF13octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1276.6668468 RMSD=2.515e-09 Dipole=-0.6235388,-2.1823976,-0.7549699 Quadrupole=9.9550069,-1.8981304,-8.0568765,9.5035575,6.9837398,-3.1930018 PG=C01 [X(C16H14N2O2S1)] 0 1.6626116775 2.9815129002 -0.7649267048 0 -0.5954549087 1.6300616621 -1.0084811616 0 -1.5609322211 1.2154754444 1.4892683741 0 -2.1478453504 -0.9360514754 1.0762523172 0 1.2282840104 0.4775527352 -0.1032452171 0 -2.4229462279 -1.9905137009 0.1389334019 0 -1.7165605943 0.2874832785 0.6946758911 0 -1.4284136038 0.47609765 -0.7995162937 0 2.9995997684 2.0538048567 -0.0824450018 0 2.5599250951 0.7418576697 0.2050584808 0 -2.4291195532 -1.1678975822 2.4996300309 0 -3.5609968076 -1.9316992416 -0.6653925338 0 -1.5545642578 -3.0805500891 0.0567972856 0 0.667242446 1.5253912628 -0.5971139088 0 4.3060481398 2.4625357029 0.1706855781 0 3.4557012098 -0.1742669737 0.7624875529 0 -3.821673956 -2.9612409904 -1.5695618697 0 -1.8242795468 -4.1102531402 -0.8415915916 0 5.1849846751 1.5343870151 0.726098723 0 4.7623345341 0.2301361876 1.0184354849 0 -2.9553963607 -4.0503908913 -1.6579331475 0 -0.9620501478 -0.4036162293 -1.2421655665 0 -2.3537984219 0.6994916561 -1.3294076146 0 -2.5758513707 -2.2353656441 2.6535196319 0 -3.3323108786 -0.6331890288 2.8075673914 0 -1.5911062249 -0.8254217794 3.1082218093 0 -4.2321584728 -1.0844755939 -0.5804247999 0 -0.6735813956 -3.1085743414 0.6879662769 0 4.6315513058 3.4712734161 -0.0544521195 0 3.1223266818 -1.1809033185 0.9871886416 0 -4.7039043021 -2.9137122415 -2.1981468318 0 -1.1479149226 -4.9550148871 -0.9097393347 0 6.2074229353 1.8287688195 0.9338839477 0 5.4638409197 -0.474184842 1.451317761 0 -3.1607308706 -4.8513120657 -2.3594835721