Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization metazachlor CONF29 octanol EM64L-G16RevC.01 12-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 73 73 522 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C14H16ClN3O)] C1[X(C14H16ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 261.6222999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4194,-2.9568,-1.3049;.0188,-2.6064,.2566;.0612,-.368,.573;-2.3383,-.1741,.7547;-2.8494,1.0548,.6928;.6383,.9021,.2708;-1.0947,-.4027,1.4442;.2725,1.5809,-.8947;1.5544,1.4423,1.1842;.5441,-1.531,.0582;.8427,2.832,-1.128;2.093,2.6941,.9173;-.6972,1.0303,-1.898;1.9565,.6873,2.4158;1.7371,3.3866,-.2312;-3.064,-1.0686,.0528;1.8033,-1.3768,-.7813;-4.1172,-.3783,-.4934;-3.9291,.9443,-.0553;-.999,.3771,2.196;-1.141,-1.3646,1.9474;.5756,3.3733,-2.0279;2.8034,3.1271,1.6109;-.3341,1.2026,-2.9116;-.8794,-.0369,-1.7928;-1.6625,1.5328,-1.8161;2.2716,-.3325,2.1894;2.7853,1.1847,2.9177;1.139,.6158,3.1365;2.167,4.3603,-.4296;-2.7875,-2.1092,-.0018;1.6059,-.7836,-1.6738;2.5896,-.8756,-.2172;-4.9109,-.7704,-1.1074;-4.543,1.8097,-.255; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4369941/Gau-29903.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4369941/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metazachlor #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 metazachlor CONF29 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 17 10 6 7 10 5 7 16 19 8 9 20 21 11 13 12 14 17 15 22 15 23 24 25 26 27 28 29 30 18 31 32 33 19 34 35 1.7748 1.2132 1.4274 1.4479 1.3605 1.3323 1.4402 1.3488 1.3182 1.3975 1.4019 1.0874 1.0866 1.3946 1.5 1.3887 1.4995 1.5212 1.3827 1.0836 1.3875 1.0831 1.0904 1.0878 1.0913 1.0911 1.0891 1.0921 1.0827 1.3726 1.0781 1.0897 1.0898 1.4059 1.0773 1.0797 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 6 7 5 5 7 4 3 3 8 3 3 3 4 4 20 6 6 11 6 6 12 2 2 3 8 8 15 9 9 15 8 8 8 24 24 25 9 9 9 27 27 28 11 11 12 4 4 18 1 1 1 10 10 32 16 16 19 5 5 18 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 7 10 10 7 16 16 19 8 9 9 4 20 21 20 21 21 11 13 13 12 14 14 3 17 17 15 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 18 31 31 10 32 33 32 33 33 19 34 34 18 35 35 118.1318 122.4812 119.3787 119.9868 112.4066 127.475 105.2588 120.1945 117.9702 121.8276 113.4256 109.18 109.5005 107.0492 108.9939 108.5653 117.9145 123.2862 118.7992 118.3957 121.0903 120.512 122.8329 122.584 114.5821 121.0561 119.0968 119.8471 120.6292 119.4529 119.9161 110.3937 113.8083 110.6446 107.5049 106.9533 107.2363 112.1828 110.6464 111.9816 107.6146 106.9742 107.1819 120.1715 119.9158 119.911 106.6418 121.8994 131.4578 111.098 107.8112 108.1577 110.9286 110.9945 107.7083 104.2637 127.5235 128.2088 111.4273 120.233 128.3388 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 10 10 6 6 6 10 10 10 6 6 7 7 7 16 5 5 5 16 16 16 5 5 7 7 4 4 3 3 9 9 3 3 8 8 6 6 13 13 6 6 6 11 11 11 6 6 14 14 6 6 6 12 12 12 2 2 2 3 3 3 8 8 22 22 9 9 23 23 4 4 31 31 16 16 34 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 6 6 6 6 7 7 7 7 7 7 10 10 10 10 5 5 7 7 7 7 7 7 16 16 16 16 19 19 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 8 9 8 9 4 20 21 4 20 21 2 17 2 17 19 19 3 20 21 3 20 21 18 31 18 31 18 35 11 13 11 13 12 14 12 14 15 22 15 22 24 25 26 24 25 26 15 23 15 23 27 28 29 27 28 29 1 32 33 1 32 33 12 30 12 30 11 30 11 30 19 34 19 34 5 35 5 35 -95.0614 83.9415 83.8892 -97.1079 84.2561 -35.0201 -153.7573 -94.728 145.9958 27.2586 -176.195 4.1679 2.743 -176.8941 176.5868 0.4519 -94.1496 26.3397 143.582 81.3466 -158.1641 -40.9217 -0.3538 179.9711 -176.1348 4.19 -0.3737 179.3017 178.5724 -1.4303 -0.391 179.6063 -178.24 2.2729 0.7456 -178.7415 -0.3073 179.7494 179.6953 -0.248 -137.0579 -16.0749 104.7448 42.9393 163.9224 -75.2579 -0.4092 -179.9259 179.0809 -0.4358 50.7669 170.9568 -69.5364 -128.7093 -8.5194 110.9873 -3.8451 116.0603 -124.2321 175.793 -64.3016 55.406 0.6369 -179.8531 -179.4202 0.0898 -0.2668 -179.7768 179.2476 -0.2624 0.1071 -179.2125 179.7391 0.4195 0.169 -179.4734 179.4823 -0.1602 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 541 A 522 A 829 541 1601.0960204276 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= 522 RedAO= T EigKep= 1.14D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.30D-07 NBFU= 520 Berny optimization. local minimum Step number 32 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00052 0.00062 0.00213 0.00675 0.00792 0.01405 0.01579 0.01608 0.01748 0.02095 0.02125 0.02169 0.02230 0.02241 0.02268 0.02271 0.02304 0.02343 0.02388 0.02646 0.03107 0.04274 0.04686 0.05946 0.06287 0.06936 0.07020 0.07150 0.07259 0.07361 0.07423 0.08976 0.10507 0.13420 0.15098 0.15370 0.15810 0.15979 0.15997 0.16001 0.16003 0.16013 0.16022 0.16030 0.16079 0.16156 0.16334 0.17182 0.21951 0.22118 0.22962 0.23411 0.23643 0.24466 0.24886 0.24942 0.25797 0.26149 0.26802 0.28509 0.29418 0.31778 0.32551 0.33161 0.34065 0.34498 0.34598 0.34738 0.34797 0.34825 0.34938 0.35125 0.35220 0.35325 0.35570 0.35621 0.35678 0.35828 0.36148 0.36260 0.36329 0.36687 0.38767 0.40085 0.40882 0.42175 0.43310 0.45214 0.46441 0.47112 0.47661 0.48122 0.49353 0.52010 0.54528 0.56062 0.57816 0.60875 0.97906 -2.82856460e-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 3.41062 2.31469 2.72922 2.76192 2.58151 2.56149 2.74590 2.56736 2.51702 2.65340 2.65808 2.05414 2.05454 2.64579 2.84826 2.63853 2.84690 2.89046 2.62802 2.05025 2.63346 2.04987 2.06374 2.06133 2.06729 2.06764 2.06245 2.06849 2.04998 2.60851 2.03806 2.05747 2.05747 2.66784 2.03810 2.04198 2.06504 2.14311 2.07503 2.10109 1.95752 2.22246 1.83010 2.08994 2.05978 2.13337 1.97702 1.90038 1.89581 1.86665 1.90103 1.92281 2.05454 2.13604 2.09257 2.06198 2.10878 2.11235 2.14371 2.14979 1.98967 2.11191 2.07793 2.09335 2.10533 2.08256 2.09528 1.92707 1.96619 1.93015 1.88870 1.87799 1.87057 1.94450 1.93314 1.94621 1.88903 1.86610 1.88196 2.09918 2.09214 2.09184 1.86371 2.11269 2.30677 1.96034 1.86862 1.87153 1.93009 1.93102 1.89964 1.82604 2.22149 2.23564 1.94736 2.09131 2.24451 -1.65055 1.47702 1.49105 -1.66456 1.49205 -0.58234 -2.67649 -1.64956 2.55924 0.46509 -3.07681 0.07130 0.06480 -3.07028 3.08602 0.00926 -1.75985 0.33388 2.41163 1.30619 -2.88326 -0.80551 -0.00762 3.13022 -3.07885 0.05899 -0.00733 3.12924 3.12216 -0.01078 -0.00480 -3.13774 -3.11818 0.03598 0.00903 -3.12000 -0.00452 3.13754 3.12864 -0.01248 -2.67234 -0.55851 1.53430 0.47809 2.59192 -1.59846 -0.00402 -3.13886 3.12498 -0.00985 0.91935 3.02310 -1.16416 -2.20932 -0.10557 1.99036 -0.05791 2.02846 -2.14862 3.07713 -1.11968 0.98643 0.00943 -3.14005 -3.13264 0.00107 -0.00500 -3.13871 3.12979 -0.00392 0.00274 -3.13156 -3.13451 0.01438 0.00296 -3.13307 3.13718 0.00115 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 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 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 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0.00029 0.00024 0.00024 0.00029 0.00024 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00000 0.00014 0.00005 0.00000 -0.00008 -0.00014 -0.00004 -0.00006 0.00005 3.41061 2.31469 2.72922 2.76190 2.58151 2.56150 2.74590 2.56735 2.51702 2.65339 2.65808 2.05414 2.05454 2.64580 2.84826 2.63853 2.84691 2.89047 2.62802 2.05025 2.63346 2.04987 2.06374 2.06133 2.06729 2.06763 2.06245 2.06850 2.04998 2.60851 2.03806 2.05747 2.05748 2.66784 2.03810 2.04198 2.06504 2.14310 2.07505 2.10109 1.95751 2.22247 1.83012 2.08992 2.05981 2.13337 1.97701 1.90039 1.89580 1.86664 1.90103 1.92281 2.05455 2.13603 2.09257 2.06198 2.10880 2.11234 2.14371 2.14980 1.98966 2.11190 2.07794 2.09334 2.10533 2.08256 2.09527 1.92707 1.96619 1.93015 1.88871 1.87799 1.87057 1.94454 1.93313 1.94616 1.88905 1.86611 1.88195 2.09918 2.09214 2.09184 1.86372 2.11269 2.30677 1.96039 1.86862 1.87155 1.93011 1.93095 1.89963 1.82604 2.22148 2.23564 1.94735 2.09131 2.24451 -1.65070 1.47686 1.49117 -1.66446 1.49216 -0.58223 -2.67639 -1.64970 2.55911 0.46494 -3.07691 0.07120 0.06496 -3.07012 3.08594 0.00927 -1.75983 0.33391 2.41167 1.30611 -2.88333 -0.80558 -0.00772 3.13024 -3.07885 0.05910 -0.00725 3.12924 3.12214 -0.01081 -0.00481 -3.13776 -3.11815 0.03594 0.00904 -3.12005 -0.00453 3.13754 3.12864 -0.01247 -2.67232 -0.55849 1.53431 0.47810 2.59193 -1.59845 -0.00402 -3.13885 3.12505 -0.00978 0.91874 3.02252 -1.16479 -2.21000 -0.10621 1.98967 -0.05767 2.02875 -2.14838 3.07737 -1.11939 0.98667 0.00945 -3.14005 -3.13263 0.00106 -0.00501 -3.13871 3.12977 -0.00392 0.00288 -3.13150 -3.13451 0.01429 0.00282 -3.13311 3.13712 0.00120 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001338 0.000193 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.524848e-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 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 17 10 6 7 10 5 7 16 19 8 9 20 21 11 13 12 14 17 15 22 15 23 24 25 26 27 28 29 30 18 31 32 33 19 34 35 1.8048 1.2249 1.4442 1.4615 1.3661 1.3555 1.4531 1.3586 1.332 1.4041 1.4066 1.087 1.0872 1.4001 1.5072 1.3962 1.5065 1.5296 1.3907 1.0849 1.3936 1.0847 1.0921 1.0908 1.094 1.0941 1.0914 1.0946 1.0848 1.3804 1.0785 1.0888 1.0888 1.4118 1.0785 1.0806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 6 7 5 5 7 4 3 3 8 3 3 3 4 4 20 6 6 11 6 6 12 2 2 3 8 8 15 9 9 15 8 8 8 24 24 25 9 9 9 27 27 28 11 11 12 4 4 18 1 1 1 10 10 32 16 16 19 5 5 18 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 7 10 10 7 16 16 19 8 9 9 4 20 21 20 21 21 11 13 13 12 14 14 3 17 17 15 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 18 31 31 10 32 33 32 33 33 19 34 34 18 35 35 118.3179 122.7914 118.8907 120.3837 112.1579 127.3373 104.8571 119.7447 118.0169 122.2332 113.275 108.8836 108.6218 106.951 108.921 110.1687 117.7167 122.3862 119.8952 118.143 120.8241 121.0289 122.8253 123.1741 113.9995 121.0033 119.0569 119.9399 120.6265 119.3219 120.0505 110.413 112.6543 110.5896 108.2147 107.6008 107.1759 111.4118 110.7608 111.5094 108.2337 106.9194 107.8281 120.2742 119.8709 119.8534 106.7829 121.0483 132.1684 112.3193 107.0643 107.2308 110.5859 110.6393 108.8415 104.6241 127.2819 128.0925 111.5755 119.8231 128.6007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 10 10 6 6 6 10 10 10 6 6 7 7 7 16 5 5 5 16 16 16 5 5 7 7 4 4 3 3 9 9 3 3 8 8 6 6 13 13 6 6 6 11 11 11 6 6 14 14 6 6 6 12 12 12 2 2 2 3 3 3 8 8 22 22 9 9 23 23 4 4 31 31 16 16 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 6 6 6 6 7 7 7 7 7 7 10 10 10 10 5 5 7 7 7 7 7 7 16 16 16 16 19 19 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 8 9 8 9 4 20 21 4 20 21 2 17 2 17 19 19 3 20 21 3 20 21 18 31 18 31 18 35 11 13 11 13 12 14 12 14 15 22 15 22 24 25 26 24 25 26 15 23 15 23 27 28 29 27 28 29 1 32 33 1 32 33 12 30 12 30 11 30 11 30 19 34 19 34 5 35 5 -94.5698 84.627 85.431 -95.3722 85.4881 -33.3654 -153.3514 -94.5126 146.6338 26.6478 -176.2883 4.0852 3.7125 -175.9139 176.8157 0.5308 -100.8321 19.1301 138.1763 74.8393 -165.1985 -46.1524 -0.4364 179.3485 -176.405 3.3798 -0.4203 179.2924 178.8866 -0.6176 -0.2752 -179.7794 -178.6583 2.0614 0.5173 -178.763 -0.2591 179.7677 179.258 -0.7151 -153.1138 -32.0003 87.9087 27.3924 148.5059 -91.5851 -0.2305 -179.8433 179.0483 -0.5646 52.6749 173.2109 -66.7013 -126.5845 -6.0486 114.0393 -3.3182 116.2221 -123.1067 176.3068 -64.1529 56.5183 0.5401 -179.9115 -179.487 0.0614 -0.2863 -179.8348 179.3238 -0.2247 0.1569 -179.4251 -179.5944 0.8237 0.1696 -179.5115 179.7469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0422886204 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4194,-2.9568,-1.3049;.0188,-2.6064,.2566;.0613,-.368,.5731;-2.3383,-.1741,.7547;-2.8494,1.0548,.6928;.6383,.9021,.2708;-1.0947,-.4027,1.4442;.2724,1.5809,-.8947;1.5544,1.4423,1.1842;.5441,-1.531,.0582;.8427,2.832,-1.128;2.093,2.6941,.9173;-.6972,1.0303,-1.898;1.9565,.6873,2.4158;1.7371,3.3866,-.2312;-3.064,-1.0686,.0528;1.8033,-1.3768,-.7813;-4.1172,-.3783,-.4934;-3.9291,.9443,-.0553;-.999,.3771,2.196;-1.141,-1.3646,1.9474;.5756,3.3733,-2.0279;2.8034,3.1271,1.6109;-.3341,1.2026,-2.9116;-.8794,-.0369,-1.7928;-1.6625,1.5328,-1.8161;2.2716,-.3325,2.1894;2.7853,1.1847,2.9177;1.139,.6158,3.1365;2.167,4.3603,-.4296;-2.7875,-2.1091,-.0017;1.6059,-.7836,-1.6737;2.5896,-.8756,-.2172;-4.9109,-.7704,-1.1073;-4.543,1.8097,-.255; 0.000000 2.885202 0.000000 3.973629 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1.093965 5.506429 4.297497 3.120298 4.559882 3.110378 2.811324 3.951596 4.483503 3.148045 5.877431 1.764065 1.758237 0.000000 4.345087 3.752821 2.756953 4.888936 5.630632 2.811428 3.497818 4.153069 2.161082 2.985681 4.810379 3.288781 5.234123 1.094148 4.473001 5.819241 3.126129 6.982575 6.822920 3.417577 3.613252 5.873641 3.548337 6.051979 5.081731 5.767998 0.000000 5.934009 5.412713 3.932515 5.771078 6.162882 3.432544 4.468250 4.608619 2.150907 4.543857 4.811707 2.621618 5.964602 1.091404 4.011145 6.915219 4.591284 7.909688 7.449376 3.970850 4.792821 5.875603 2.364256 6.708509 6.112042 6.412559 1.770765 0.000000 5.807754 4.417224 2.914995 4.301331 4.758029 2.903893 2.965608 4.229205 2.162633 3.745289 4.829657 3.219540 5.345617 1.094598 4.431225 5.482604 4.377135 6.493942 6.062339 2.366261 3.216316 5.896897 3.426798 6.279928 5.397678 5.569091 1.758522 1.766584 0.000000 7.395286 7.364775 5.298664 6.566812 6.287597 3.854753 6.112218 3.408330 3.403661 6.161040 2.147916 2.150319 4.664404 4.676343 1.084802 7.557618 5.773985 7.928855 7.163247 5.757531 7.060971 2.472458 2.476769 4.702998 5.494210 5.119730 5.379198 4.686933 5.311701 0.000000 5.331714 2.750872 3.295990 2.126106 3.261174 4.482923 2.806340 4.755102 5.677364 3.252638 6.125698 6.851207 4.034529 5.984739 7.040829 1.078494 4.565608 2.251075 3.277860 3.795548 2.708612 6.623567 7.784455 4.899714 3.307652 3.792457 5.761341 7.074729 5.685127 8.080507 0.000000 2.365598 3.111812 2.752868 4.696681 5.508347 2.748642 4.154199 2.852819 3.604160 2.167047 3.760451 4.351298 2.999886 4.324192 4.419627 4.926434 1.088768 5.862911 6.133957 4.809004 4.575072 4.336708 5.225573 3.349554 2.468981 3.989906 3.885617 5.117366 4.967458 5.329084 4.708183 0.000000 2.367905 3.147259 2.699702 5.096166 5.966538 2.699093 4.076560 3.492324 2.886464 2.167717 4.247757 3.779592 4.215013 3.076096 4.374563 5.623513 1.088768 6.745705 6.873770 4.506482 4.322171 5.099806 4.394539 4.762580 3.838200 5.085674 2.401190 3.732355 3.867813 5.287581 5.385215 1.771015 0.000000 7.663105 5.410851 5.262064 3.247425 3.308544 5.970336 4.631922 5.684365 7.243325 5.612929 6.791106 8.114983 4.574977 7.897276 7.918126 2.207300 6.731835 1.078515 2.243869 5.280451 4.926662 6.927883 9.114210 5.136177 4.287058 3.795576 7.952909 8.945294 7.543377 8.801401 2.758319 6.513568 7.542950 0.000000 8.663682 6.422670 5.253455 3.156948 2.091240 5.434107 4.475400 5.036153 6.436490 6.186580 5.759653 6.992578 4.385020 7.244073 6.692097 3.267917 7.256633 2.250374 1.080569 4.563658 5.165233 5.856872 7.890470 4.978651 4.720679 3.311786 7.675604 8.136243 6.804932 7.411930 4.321209 6.982100 7.763158 2.751289 0.000000 C14H16ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9988,-2.7491,-.773;.4377,-2.5554,.6929;.1295,-.3013,.6253;-2.2949,-.4892,.7401;-3.0834,.5994,.5658;.5256,.9956,.1285;-1.0508,-.3842,1.4834;.0906,1.4193,-1.1375;1.3305,1.8017,.9538;.8102,-1.4475,.3268;.4801,2.6937,-1.5671;1.6914,3.0675,.488;-.7759,.5605,-2.0226;1.8022,1.3042,2.2953;1.2665,3.5114,-.7628;-2.775,-1.5795,.087;2.0798,-1.2207,-.4955;-3.9415,-1.1878,-.5385;-4.0846,.1762,-.204;-1.1147,.5209,2.082;-.9508,-1.2538,2.1282;.1593,3.0415,-2.5434;2.3137,3.704,1.1077;-.6182,.8152,-3.0728;-.5789,-.505,-1.8969;-1.8343,.722,-1.7983;2.2952,.3312,2.2097;2.5081,2.0066,2.7419;.968,1.1784,2.9927;1.5565,4.4962,-1.1134;-2.2527,-2.5225,.1202;1.8341,-.8134,-1.4748;2.7492,-.5301,.0147;-4.5961,-1.7974,-1.1411;-4.8719,.8605,-.4861; 0.3903332 0.3129547 0.2223183 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= 540 539 539 539 540 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= 522 RedAO= T EigKep= 1.19D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.34D-07 NBFU= 520 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= 539 538 538 539 539 MxSgAt= 35 MxSgA2= 35. 1 9.16589732e-02 1.69282543e+00 -1.04635096e-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 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006455192 -0.009318764 -0.004879636 -0.008911295 -0.015743433 0.003860475 0.000941058 -0.002671074 -0.000708113 0.007601478 -0.008744592 0.004066647 0.003196938 0.017848139 0.006447594 0.001773451 0.004930297 -0.000850730 0.000399804 -0.001862436 0.010809944 -0.001471417 -0.000506729 -0.002305218 0.001247518 -0.000819390 0.002659468 0.004140468 0.009337044 -0.001683881 -0.000819567 0.002653840 -0.003745566 0.003297703 0.002358837 0.002629394 -0.002537827 -0.002363843 -0.002923048 0.002036711 -0.001190047 0.003414885 0.001813558 0.004448560 -0.000893569 -0.001023047 -0.011854663 -0.003661057 0.000879700 0.009114779 0.000057717 -0.006082008 -0.000735937 -0.004146612 -0.012200821 0.005317484 -0.007169311 0.000358325 0.001058803 -0.000744274 0.000409677 -0.001550081 -0.001346194 -0.000462666 0.000361266 -0.001007539 0.000811472 0.000271113 0.000892534 0.001104608 0.000707922 -0.001769864 -0.000136339 -0.001326380 0.001575618 -0.001648729 0.000718055 0.000936077 -0.000255633 -0.001931681 -0.001309781 0.001324291 0.001095857 0.000665455 -0.002004072 -0.000458046 0.000581789 0.000624373 0.001419846 -0.000224284 0.001217821 0.000072779 0.000405820 -0.000925936 -0.000524151 0.000011502 -0.000369201 -0.000537124 0.000843234 -0.000539916 -0.000372402 -0.000470336 -0.000245674 0.000796151 -0.000019135 0.017848139 0.004330812 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1243.09654350601 -1243.09654619210 -0.000002686089 -1243.09654621322 -0.000000021122 -1243.09654622023 -0.000000007012 -1243.09654622287 -0.000000002632 -1243.09654622312 -0.000000000256 -1243.09654622308 0.000000000042 -1243.09654622309 -0.000000000010 -1243.09654622 8 1.238581162782e+03 -6.093777859944e+03 2.022492210869e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324025101 LenY= 11323731879 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) PT73341.600S 2022-11-12T07:40:40.000 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 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.318698 -0.368945 0.447320 0.232591 -0.248213 -0.929921 -0.100739 0.277715 0.183773 0.330442 0.014193 -0.244453 -0.773431 -0.534105 -0.205590 -0.133850 -0.837352 -0.185035 -0.210446 0.216375 0.221414 0.152078 0.148772 0.177559 0.158472 0.197495 0.170609 0.165229 0.185360 0.157385 0.180587 0.265001 0.251691 0.158855 0.160467 -0.00000 -101.54823 -19.11307 -14.39379 -14.36266 -14.33602 -10.29918 -10.25252 -10.24071 -10.21747 -10.20709 -10.19344 -10.19315 -10.19314 -10.17857 -10.17434 -10.17396 -10.16802 -10.16578 -10.16215 -9.46253 -7.22721 -7.21720 -7.21719 -1.06897 -1.05593 -0.96601 -0.86785 -0.86217 -0.84095 -0.79165 -0.79054 -0.76330 -0.73793 -0.70600 -0.68478 -0.68145 -0.62757 -0.60729 -0.59027 -0.58306 -0.55643 -0.54179 -0.52621 -0.51288 -0.49523 -0.47858 -0.47330 -0.45599 -0.44964 -0.44296 -0.43382 -0.42766 -0.42267 -0.41692 -0.41060 -0.40906 -0.40808 -0.40211 -0.39788 -0.39209 -0.37602 -0.35458 -0.35228 -0.35166 -0.31185 -0.30898 -0.30705 -0.29390 -0.27986 -0.26735 -0.25872 -0.25330 -0.24965 -0.02796 -0.01751 -0.01085 -0.00155 0.00227 0.00457 0.01728 0.01839 0.02035 0.03390 0.03540 0.03784 0.04409 0.04555 0.04801 0.05487 0.06102 0.06453 0.06692 0.07020 0.07478 0.07733 0.08039 0.08530 0.08988 0.09506 0.09621 0.10293 0.10451 0.11115 0.11355 0.11419 0.12042 0.12458 0.12865 0.13469 0.13634 0.14110 0.14499 0.15031 0.15080 0.15398 0.16037 0.16249 0.16344 0.16357 0.16762 0.17357 0.17540 0.18061 0.18286 0.18706 0.19077 0.19199 0.19503 0.19869 0.19927 0.20389 0.20794 0.20852 0.21070 0.21610 0.21767 0.22378 0.22538 0.22743 0.23119 0.23737 0.23954 0.24283 0.24727 0.24911 0.25031 0.25376 0.25823 0.26244 0.26473 0.26973 0.27111 0.27367 0.28206 0.28469 0.28801 0.29442 0.29628 0.30019 0.30572 0.30919 0.31099 0.31508 0.31844 0.32469 0.33149 0.33972 0.34178 0.34464 0.34754 0.35246 0.35969 0.36564 0.37057 0.37346 0.38304 0.39124 0.39379 0.40085 0.40508 0.41383 0.42170 0.42955 0.44564 0.44899 0.45200 0.46584 0.47102 0.47492 0.47852 0.48414 0.49269 0.50339 0.51408 0.52118 0.53109 0.54772 0.54904 0.55871 0.56342 0.56966 0.57388 0.58299 0.58948 0.59229 0.59482 0.60780 0.61510 0.62177 0.63021 0.63637 0.64338 0.65752 0.66106 0.66409 0.66646 0.67643 0.68051 0.69216 0.69290 0.69697 0.70406 0.70864 0.71589 0.72077 0.72681 0.72811 0.73600 0.74001 0.74185 0.74410 0.74648 0.75584 0.76866 0.77420 0.77503 0.77988 0.78699 0.79756 0.80356 0.82197 0.82519 0.83213 0.84614 0.84977 0.85295 0.86363 0.87311 0.87864 0.89257 0.89692 0.89927 0.90273 0.91759 0.92883 0.93876 0.95382 0.96547 0.97090 0.97669 0.97993 0.98566 0.99843 1.00486 1.00988 1.01739 1.02859 1.03747 1.05001 1.06360 1.06501 1.07161 1.08374 1.09467 1.10523 1.12091 1.12539 1.13433 1.14624 1.15748 1.17565 1.18360 1.20618 1.22503 1.23547 1.24336 1.24796 1.26168 1.29511 1.29747 1.30571 1.31218 1.34663 1.35310 1.36969 1.37934 1.39129 1.40598 1.42604 1.45754 1.46065 1.47582 1.48839 1.49526 1.50253 1.51086 1.51325 1.51941 1.53176 1.53980 1.55196 1.55786 1.56963 1.57639 1.58576 1.59144 1.59926 1.60488 1.61302 1.63074 1.64122 1.64227 1.64654 1.66736 1.67947 1.68691 1.68869 1.69617 1.71067 1.72835 1.73504 1.73790 1.74390 1.76355 1.77125 1.78125 1.79341 1.79562 1.80689 1.81878 1.81983 1.82865 1.84437 1.85072 1.86009 1.86892 1.89094 1.89498 1.90239 1.91628 1.91884 1.92863 1.94113 1.94220 1.95950 1.96973 1.97984 1.99693 2.01200 2.02928 2.04024 2.05162 2.05669 2.07373 2.08147 2.10629 2.10808 2.12749 2.14759 2.16958 2.17855 2.18795 2.20497 2.21939 2.23293 2.23403 2.24303 2.27021 2.28184 2.29590 2.30703 2.32470 2.33163 2.35696 2.37318 2.39166 2.40735 2.42312 2.43371 2.46063 2.47082 2.47682 2.48850 2.49484 2.50490 2.51427 2.53218 2.54533 2.54869 2.55770 2.57332 2.58702 2.60052 2.60368 2.61383 2.62107 2.64140 2.64605 2.66171 2.67688 2.68911 2.70327 2.70977 2.71457 2.71692 2.73295 2.74861 2.75112 2.75770 2.77085 2.78179 2.79146 2.80108 2.81233 2.82060 2.82506 2.83141 2.83871 2.85445 2.86864 2.87798 2.89983 2.90562 2.92014 2.92655 2.93491 2.96600 2.98673 3.00406 3.00646 3.01897 3.04492 3.05622 3.07398 3.07603 3.11574 3.14532 3.17142 3.20773 3.21111 3.24595 3.27960 3.30906 3.31694 3.33015 3.37127 3.41209 3.42200 3.45673 3.48660 3.49834 3.58069 3.59320 3.63080 3.67117 3.68428 3.70567 3.71887 3.74483 3.80848 3.81854 3.83099 3.84917 3.86284 3.88286 3.92008 3.93139 4.02792 4.03379 4.08649 4.09627 4.10963 4.11994 4.13623 4.16728 4.25029 4.34426 4.36214 4.62769 4.84906 4.85573 5.00230 5.05553 5.11528 5.25020 5.43134 5.78578 9.76912 23.63221 23.81025 23.82074 23.87862 23.92749 23.93494 23.95380 24.00058 24.00560 24.01385 24.09048 24.10163 24.18048 24.18544 25.87330 25.94875 26.55946 35.52943 35.56995 35.60999 50.02771 215.76220 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 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.313577 -0.376194 0.433045 0.254034 -0.291016 -0.895160 -0.092298 0.296304 0.206067 0.304836 -0.048764 -0.243428 -0.713382 -0.541666 -0.226285 -0.124677 -0.822317 -0.203602 -0.209246 0.221093 0.223103 0.152526 0.150786 0.169883 0.160857 0.196080 0.171010 0.166653 0.184947 0.159599 0.185468 0.261903 0.250207 0.161163 0.164894 -0.00000 1.88730957e-01 1.76389644e+00 -1.78459524e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4797 4.4834 -0.4536 4.5317 -122.7570 -132.1185 -111.5083 16.4202 8.8850 0.0772 -0.6291 -9.9905 10.6196 16.4202 8.8850 0.0772 -18.3997 50.9964 8.0508 -7.3084 5.8075 -12.6710 5.3976 7.1047 -14.1749 4.9495 -3422.4030 -2656.0863 -990.5055 37.4753 167.1060 138.1433 -9.7965 -0.1338 -14.3821 -1026.9455 -766.5340 -594.4320 14.5733 29.8949 11.7980 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1243.0965462 8.003E-9 4.785E-6 3.4881504,-10.468988,6.9808376,9.26052,8.0619368,-3.9417105 C01 [X(C14H16Cl1N3O1)] 0.4783454 1.7158231 0.0770369 0.000002484 0.000001817 0.000002667 -0.000003523 0.000000973 -0.000000822 -0.000019037 -0.000003362 0.000000725 0.000001493 -0.000013076 -0.000005556 -0.000008308 0.000005189 -0.000002986 0.000003378 0.000001299 -0.000004394 0.000009011 0.000001145 0.000001793 0.000000353 -0.000004890 0.000007067 -0.000001653 -0.000000533 0.000003085 0.000006365 0.000003165 0.000007090 0.000007094 0.000003311 0.000002611 -0.000002376 -0.000001936 0.000006034 0.000005836 -0.000001159 -0.000005347 0.000001150 -0.000005813 0.000005048 -0.000000846 0.000000042 0.000001747 0.000003595 0.000012302 -0.000009623 0.000002027 -0.000008655 -0.000003077 -0.000003662 0.000001915 0.000003419 0.000001785 0.000001749 -0.000015046 -0.000004046 0.000000879 -0.000001952 -0.000004235 -0.000001050 -0.000004001 0.000004388 0.000000253 0.000001736 -0.000000799 -0.000001461 0.000005331 0.000005141 0.000000764 0.000001224 0.000002155 0.000002180 -0.000000619 0.000002952 0.000001284 -0.000001711 -0.000006104 -0.000000326 0.000004307 -0.000004354 -0.000002016 0.000003381 -0.000006443 0.000001422 0.000002597 0.000002941 -0.000001148 0.000004857 -0.000000689 0.000000566 -0.000003345 0.000002486 0.000000153 0.000002839 -0.000001813 -0.000000015 0.000006048 0.000002106 0.000002123 -0.000008402 0.000001148 0.000002909 -0.000006726 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4563,-2.9986,-1.2616;-.0213,-2.6133,.3063;.0499,-.3552,.5827;-2.3705,-.1598,.754;-2.9682,1.0566,.7701;.6517,.9197,.2689;-1.1187,-.373,1.4603;.2803,1.5953,-.9046;1.5881,1.4493,1.1751;.5269,-1.5386,.0946;.8724,2.839,-1.1551;2.1502,2.6948,.8886;-.7263,1.0334,-1.8755;1.9841,.6843,2.4111;1.7924,3.3862,-.2672;-3.0324,-1.0456,-.0353;1.808,-1.4005,-.7295;-4.1236,-.3787,-.5548;-4.0339,.924,-.0179;-1.0246,.4293,2.1877;-1.1585,-1.3347,1.9659;.6041,3.3783,-2.0575;2.8763,3.1201,1.5731;-.5392,1.4148,-2.8816;-.7085,-.0566,-1.9154;-1.7407,1.3298,-1.5927;2.307,-.3318,2.1656;2.8018,1.1863,2.9313;1.1478,.5924,3.1113;2.2389,4.352,-.4788;-2.6743,-2.0553,-.16;1.6235,-.8151,-1.6287;2.5884,-.9136,-.147;-4.8769,-.7749,-1.2172;-4.6989,1.7623,-.168; Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization metazachlor CONF29 octanol EM64L-G16RevC.01 99 C1[X(C14H16ClN3O)] 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4563,-2.9986,-1.2616;-.0213,-2.6133,.3063;.0499,-.3552,.5827;-2.3705,-.1598,.754;-2.9682,1.0566,.7701;.6517,.9197,.2689;-1.1187,-.373,1.4603;.2803,1.5953,-.9046;1.5881,1.4493,1.1751;.5269,-1.5386,.0946;.8724,2.839,-1.1551;2.1502,2.6948,.8886;-.7263,1.0334,-1.8755;1.9841,.6843,2.4111;1.7924,3.3862,-.2672;-3.0324,-1.0456,-.0353;1.808,-1.4005,-.7295;-4.1236,-.3787,-.5548;-4.0339,.924,-.0179;-1.0246,.4293,2.1877;-1.1585,-1.3347,1.9659;.6041,3.3783,-2.0575;2.8763,3.1201,1.5731;-.5392,1.4148,-2.8816;-.7085,-.0566,-1.9154;-1.7407,1.3298,-1.5927;2.307,-.3318,2.1656;2.8018,1.1863,2.9313;1.1478,.5924,3.1113;2.2389,4.352,-.4788;-2.6743,-2.0553,-.16;1.6235,-.8151,-1.6287;2.5884,-.9136,-.147;-4.8769,-.7749,-1.2172;-4.6989,1.7623,-.168; Optimization metazachlor CONF29 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metazachlor/octanol/CONF29/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 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 17 10 6 7 10 5 7 16 19 8 9 20 21 11 13 12 14 17 15 22 15 23 24 25 26 27 28 29 30 18 31 32 33 19 34 35 1.8048 1.2249 1.4442 1.4615 1.3661 1.3555 1.4531 1.3586 1.332 1.4041 1.4066 1.087 1.0872 1.4001 1.5072 1.3962 1.5065 1.5296 1.3907 1.0849 1.3936 1.0847 1.0921 1.0908 1.094 1.0941 1.0914 1.0946 1.0848 1.3804 1.0785 1.0888 1.0888 1.4118 1.0785 1.0806 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 6 7 5 5 7 4 3 3 8 3 3 3 4 4 20 6 6 11 6 6 12 2 2 3 8 8 15 9 9 15 8 8 8 24 24 25 9 9 9 27 27 28 11 11 12 4 4 18 1 1 1 10 10 32 16 16 19 5 5 18 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 7 10 10 7 16 16 19 8 9 9 4 20 21 20 21 21 11 13 13 12 14 14 3 17 17 15 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 18 31 31 10 32 33 32 33 33 19 34 34 18 35 35 118.3179 122.7914 118.8907 120.3837 112.1579 127.3373 104.8571 119.7447 118.0169 122.2332 113.275 108.8836 108.6218 106.951 108.921 110.1687 117.7167 122.3862 119.8952 118.143 120.8241 121.0289 122.8253 123.1741 113.9995 121.0033 119.0569 119.9399 120.6265 119.3219 120.0505 110.413 112.6543 110.5896 108.2147 107.6008 107.1759 111.4118 110.7608 111.5094 108.2337 106.9194 107.8281 120.2742 119.8709 119.8534 106.7829 121.0483 132.1684 112.3193 107.0643 107.2308 110.5859 110.6393 108.8415 104.6241 127.2819 128.0925 111.5755 119.8231 128.6007 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 10 10 6 6 6 10 10 10 6 6 7 7 7 16 5 5 5 16 16 16 5 5 7 7 4 4 3 3 9 9 3 3 8 8 6 6 13 13 6 6 6 11 11 11 6 6 14 14 6 6 6 12 12 12 2 2 2 3 3 3 8 8 22 22 9 9 23 23 4 4 31 31 16 16 34 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 6 6 6 6 7 7 7 7 7 7 10 10 10 10 5 5 7 7 7 7 7 7 16 16 16 16 19 19 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 8 9 8 9 4 20 21 4 20 21 2 17 2 17 19 19 3 20 21 3 20 21 18 31 18 31 18 35 11 13 11 13 12 14 12 14 15 22 15 22 24 25 26 24 25 26 15 23 15 23 27 28 29 27 28 29 1 32 33 1 32 33 12 30 12 30 11 30 11 30 19 34 19 34 5 35 5 35 -94.5698 84.627 85.431 -95.3722 85.4881 -33.3654 -153.3514 -94.5126 146.6338 26.6478 -176.2883 4.0852 3.7125 -175.9139 176.8157 0.5308 -100.8321 19.1301 138.1763 74.8393 -165.1985 -46.1524 -0.4364 179.3485 -176.405 3.3798 -0.4203 179.2924 178.8866 -0.6176 -0.2752 -179.7794 -178.6583 2.0614 0.5173 -178.763 -0.2591 179.7677 179.258 -0.7151 -153.1138 -32.0003 87.9087 27.3924 148.5059 -91.5851 -0.2305 -179.8433 179.0483 -0.5646 52.6749 173.2109 -66.7013 -126.5845 -6.0486 114.0393 -3.3182 116.2221 -123.1067 176.3068 -64.1529 56.5183 0.5401 -179.9115 -179.487 0.0614 -0.2863 -179.8348 179.3238 -0.2247 0.1569 -179.4251 -179.5944 0.8237 0.1696 -179.5115 179.7469 0.0659 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00040 0.00064 0.00192 0.00366 0.00765 0.00832 0.01123 0.01230 0.01499 0.01627 0.01712 0.01928 0.01963 0.02233 0.02373 0.02436 0.02503 0.02639 0.02790 0.03304 0.04292 0.05068 0.05289 0.05499 0.05588 0.05623 0.05832 0.05856 0.06070 0.06622 0.07121 0.08996 0.09204 0.10079 0.10352 0.11121 0.11170 0.12070 0.12133 0.12258 0.12348 0.12421 0.14025 0.14322 0.14550 0.15267 0.15815 0.16719 0.18066 0.18541 0.19246 0.19315 0.19489 0.19908 0.20308 0.21395 0.22272 0.22827 0.23662 0.24619 0.24838 0.25892 0.27948 0.30343 0.30771 0.31319 0.31583 0.32981 0.33262 0.33494 0.33691 0.34269 0.34378 0.34426 0.34562 0.34969 0.35151 0.35275 0.35419 0.35539 0.35646 0.36319 0.36421 0.37100 0.37209 0.37999 0.38962 0.41006 0.41973 0.43544 0.44470 0.45825 0.47467 0.47783 0.50793 0.53741 0.55597 0.60556 0.77446 Angle between quadratic step and forces= 74.65 degrees. 1 2 0.00028614 0.00000007 0.00000007 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 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 3.41062 2.31469 2.72922 2.76192 2.58151 2.56149 2.74590 2.56736 2.51702 2.65340 2.65808 2.05414 2.05454 2.64579 2.84826 2.63853 2.84690 2.89046 2.62802 2.05025 2.63346 2.04987 2.06374 2.06133 2.06729 2.06764 2.06245 2.06849 2.04998 2.60851 2.03806 2.05747 2.05747 2.66784 2.03810 2.04198 2.06504 2.14311 2.07503 2.10109 1.95752 2.22246 1.83010 2.08994 2.05978 2.13337 1.97702 1.90038 1.89581 1.86665 1.90103 1.92281 2.05454 2.13604 2.09257 2.06198 2.10878 2.11235 2.14371 2.14979 1.98967 2.11191 2.07793 2.09335 2.10533 2.08256 2.09528 1.92707 1.96619 1.93015 1.88870 1.87799 1.87057 1.94450 1.93314 1.94621 1.88903 1.86610 1.88196 2.09918 2.09214 2.09184 1.86371 2.11269 2.30677 1.96034 1.86862 1.87153 1.93009 1.93102 1.89964 1.82604 2.22149 2.23564 1.94736 2.09131 2.24451 -1.65055 1.47702 1.49105 -1.66456 1.49205 -0.58234 -2.67649 -1.64956 2.55924 0.46509 -3.07681 0.07130 0.06480 -3.07028 3.08602 0.00926 -1.75985 0.33388 2.41163 1.30619 -2.88326 -0.80551 -0.00762 3.13022 -3.07885 0.05899 -0.00733 3.12924 3.12216 -0.01078 -0.00480 -3.13774 -3.11818 0.03598 0.00903 -3.12000 -0.00452 3.13754 3.12864 -0.01248 -2.67234 -0.55851 1.53430 0.47809 2.59192 -1.59846 -0.00402 -3.13886 3.12498 -0.00985 0.91935 3.02310 -1.16416 -2.20932 -0.10557 1.99036 -0.05791 2.02846 -2.14862 3.07713 -1.11968 0.98643 0.00943 -3.14005 -3.13264 0.00107 -0.00500 -3.13871 3.12979 -0.00392 0.00274 -3.13156 -3.13451 0.01438 0.00296 -3.13307 3.13718 0.00115 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 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 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0.00001 -0.00010 -0.00016 0.00011 0.00006 -0.00010 -0.00009 -0.00014 -0.00031 -0.00029 -0.00034 -0.00007 -0.00009 0.00015 0.00012 -0.00002 0.00000 0.00007 0.00008 0.00009 0.00005 0.00006 0.00007 -0.00005 0.00003 -0.00003 0.00005 0.00005 -0.00000 -0.00007 -0.00007 -0.00001 -0.00001 0.00008 -0.00001 0.00002 -0.00007 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00008 0.00009 -0.00081 -0.00076 -0.00083 -0.00090 -0.00085 -0.00091 -0.00001 0.00003 -0.00002 0.00001 0.00005 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00007 -0.00001 -0.00002 -0.00010 -0.00008 -0.00002 0.00001 0.00007 -0.00002 0.00000 0.00001 -0.00004 0.00001 0.00003 0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00003 -0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00002 0.00003 -0.00000 -0.00002 -0.00001 0.00003 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00005 -0.00002 -0.00006 0.00002 0.00002 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00004 0.00001 0.00001 0.00000 -0.00005 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00010 -0.00016 0.00011 0.00006 -0.00010 -0.00009 -0.00014 -0.00031 -0.00029 -0.00034 -0.00007 -0.00009 0.00015 0.00012 -0.00002 0.00000 0.00007 0.00008 0.00009 0.00005 0.00006 0.00007 -0.00005 0.00003 -0.00003 0.00005 0.00005 -0.00000 -0.00007 -0.00007 -0.00001 -0.00001 0.00008 -0.00001 0.00002 -0.00007 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00008 0.00009 -0.00081 -0.00076 -0.00083 -0.00090 -0.00085 -0.00091 -0.00001 0.00003 -0.00002 0.00001 0.00005 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 0.00007 -0.00001 -0.00002 -0.00010 -0.00008 -0.00002 0.00001 0.00007 3.41060 2.31469 2.72923 2.76189 2.58151 2.56152 2.74591 2.56734 2.51703 2.65338 2.65809 2.05414 2.05454 2.64580 2.84826 2.63853 2.84691 2.89047 2.62802 2.05025 2.63347 2.04987 2.06374 2.06132 2.06730 2.06762 2.06245 2.06850 2.04998 2.60851 2.03806 2.05747 2.05748 2.66783 2.03810 2.04198 2.06502 2.14310 2.07506 2.10109 1.95751 2.22247 1.83010 2.08992 2.05980 2.13337 1.97700 1.90041 1.89581 1.86663 1.90102 1.92283 2.05455 2.13604 2.09256 2.06198 2.10880 2.11234 2.14370 2.14980 1.98967 2.11190 2.07793 2.09335 2.10534 2.08256 2.09527 1.92707 1.96619 1.93014 1.88872 1.87799 1.87057 1.94455 1.93312 1.94614 1.88905 1.86612 1.88195 2.09918 2.09215 2.09183 1.86373 2.11268 2.30677 1.96038 1.86863 1.87154 1.93009 1.93097 1.89964 1.82603 2.22148 2.23564 1.94736 2.09130 2.24452 -1.65066 1.47686 1.49116 -1.66450 1.49195 -0.58242 -2.67662 -1.64986 2.55895 0.46475 -3.07688 0.07121 0.06494 -3.07016 3.08600 0.00926 -1.75978 0.33396 2.41172 1.30624 -2.88320 -0.80544 -0.00766 3.13025 -3.07888 0.05904 -0.00729 3.12924 3.12209 -0.01085 -0.00481 -3.13775 -3.11810 0.03597 0.00905 -3.12007 -0.00454 3.13754 3.12863 -0.01248 -2.67235 -0.55851 1.53429 0.47807 2.59192 -1.59847 -0.00403 -3.13885 3.12506 -0.00976 0.91854 3.02234 -1.16498 -2.21021 -0.10642 1.98945 -0.05793 2.02848 -2.14863 3.07714 -1.11963 0.98644 0.00945 -3.14004 -3.13263 0.00106 -0.00501 -3.13870 3.12976 -0.00393 0.00281 -3.13157 -3.13453 0.01427 0.00288 -3.13309 3.13718 0.00121 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001554 0.000286 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.513842e-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 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 17 10 6 7 10 5 7 16 19 8 9 20 21 11 13 12 14 17 15 22 15 23 24 25 26 27 28 29 30 18 31 32 33 19 34 35 1.8048 1.2249 1.4442 1.4615 1.3661 1.3555 1.4531 1.3586 1.332 1.4041 1.4066 1.087 1.0872 1.4001 1.5072 1.3962 1.5065 1.5296 1.3907 1.0849 1.3936 1.0847 1.0921 1.0908 1.094 1.0941 1.0914 1.0946 1.0848 1.3804 1.0785 1.0888 1.0888 1.4118 1.0785 1.0806 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 6 6 7 5 5 7 4 3 3 8 3 3 3 4 4 20 6 6 11 6 6 12 2 2 3 8 8 15 9 9 15 8 8 8 24 24 25 9 9 9 27 27 28 11 11 12 4 4 18 1 1 1 10 10 32 16 16 19 5 5 18 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 7 10 10 7 16 16 19 8 9 9 4 20 21 20 21 21 11 13 13 12 14 14 3 17 17 15 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 18 31 31 10 32 33 32 33 33 19 34 34 18 35 35 118.3179 122.7914 118.8907 120.3837 112.1579 127.3373 104.8571 119.7447 118.0169 122.2332 113.275 108.8836 108.6218 106.951 108.921 110.1687 117.7167 122.3862 119.8952 118.143 120.8241 121.0289 122.8253 123.1741 113.9995 121.0033 119.0569 119.9399 120.6265 119.3219 120.0505 110.413 112.6543 110.5896 108.2147 107.6008 107.1759 111.4118 110.7608 111.5094 108.2337 106.9194 107.8281 120.2742 119.8709 119.8534 106.7829 121.0483 132.1684 112.3193 107.0643 107.2308 110.5859 110.6393 108.8415 104.6241 127.2819 128.0925 111.5755 119.8231 128.6007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 10 10 6 6 6 10 10 10 6 6 7 7 7 16 5 5 5 16 16 16 5 5 7 7 4 4 3 3 9 9 3 3 8 8 6 6 13 13 6 6 6 11 11 11 6 6 14 14 6 6 6 12 12 12 2 2 2 3 3 3 8 8 22 22 9 9 23 23 4 4 31 31 16 16 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 6 6 6 6 7 7 7 7 7 7 10 10 10 10 5 5 7 7 7 7 7 7 16 16 16 16 19 19 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 8 9 8 9 4 20 21 4 20 21 2 17 2 17 19 19 3 20 21 3 20 21 18 31 18 31 18 35 11 13 11 13 12 14 12 14 15 22 15 22 24 25 26 24 25 26 15 23 15 23 27 28 29 27 28 29 1 32 33 1 32 33 12 30 12 30 11 30 11 30 19 34 19 34 5 35 5 -94.5698 84.627 85.431 -95.3722 85.4881 -33.3654 -153.3514 -94.5126 146.6338 26.6478 -176.2883 4.0852 3.7125 -175.9139 176.8157 0.5308 -100.8321 19.1301 138.1763 74.8393 -165.1985 -46.1524 -0.4364 179.3485 -176.405 3.3798 -0.4203 179.2924 178.8866 -0.6176 -0.2752 -179.7794 -178.6583 2.0614 0.5173 -178.763 -0.2591 179.7677 179.258 -0.7151 -153.1138 -32.0003 87.9087 27.3924 148.5059 -91.5851 -0.2305 -179.8433 179.0483 -0.5646 52.6749 173.2109 -66.7013 -126.5845 -6.0486 114.0393 -3.3182 116.2221 -123.1067 176.3068 -64.1529 56.5183 0.5401 -179.9115 -179.487 0.0614 -0.2863 -179.8348 179.3238 -0.2247 0.1569 -179.4251 -179.5944 0.8237 0.1696 -179.5115 179.7469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 541 A 522 A 522 829 541 73 73 1589.6510390384 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 -0.0423276926 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.957264 0.000000 4.022422 2.276093 0.000000 5.951400 3.426144 2.434311 0.000000 7.070949 4.729451 3.337301 1.355483 0.000000 4.577349 3.596700 1.444240 3.245614 3.656990 0.000000 5.204147 2.748624 1.461546 1.453065 2.437446 2.494903 0.000000 5.095720 4.389703 2.463653 3.585812 3.694281 1.404117 3.379971 0.000000 5.145342 4.455261 2.443938 4.293814 4.591116 1.406597 3.275439 2.461075 0.000000 2.773756 1.224882 1.366075 3.275733 4.405358 2.467592 2.435474 3.298562 3.349731 0.000000 6.049612 5.715097 3.728210 4.811905 4.651257 2.400102 4.595884 1.400094 2.805979 4.565606 0.000000 6.093602 5.764611 3.715804 5.348244 5.375504 2.404313 4.519277 2.814437 1.396248 4.602960 2.414563 0.000000 5.173255 4.307579 2.928060 3.322845 3.467857 2.551551 3.641382 1.507233 3.851735 3.473737 2.517061 4.321484 0.000000 5.222614 4.396192 2.857384 4.735096 5.230412 2.533721 3.413087 3.837548 1.506517 3.525751 4.312341 2.527382 5.083643 0.000000 6.495789 6.293872 4.213885 5.563021 5.400641 2.769951 5.058726 2.429019 2.423643 5.097670 1.390690 1.393569 3.803499 3.809270 0.000000 5.953485 3.411881 3.218610 1.358589 2.252157 4.186562 2.520276 4.324814 5.388739 3.595615 5.620696 6.457849 3.609211 5.843217 6.555444 0.000000 1.804823 2.426983 2.430114 4.604330 5.576627 2.777973 3.796909 3.367397 3.434635 1.529565 4.362332 4.416644 3.695924 3.773688 4.808992 4.902815 0.000000 7.117554 4.750151 4.325846 2.198674 2.269383 5.016721 3.618056 4.838740 6.241584 4.836780 5.972828 7.133742 3.908953 6.872455 7.018295 1.380365 6.021571 0.000000 7.684795 5.358910 4.321392 2.130092 1.331951 4.694318 3.516487 4.455235 5.771118 5.184342 5.388217 6.496187 3.795109 6.494119 6.330143 2.209637 6.327513 1.411759 0.000000 5.980385 3.715325 2.084720 2.052801 2.486144 2.594665 1.087005 3.553171 2.981962 3.265062 4.536565 4.110962 4.118736 3.027776 4.765117 3.338928 4.458921 4.216360 3.763651 0.000000 5.123719 2.383804 2.081577 2.077975 3.228543 3.352407 1.087216 4.346821 3.989907 2.526627 5.593334 5.323992 4.533333 3.761718 5.998488 2.756841 4.008721 4.007473 4.159904 1.782852 0.000000 6.687914 6.471250 4.606115 5.410219 5.113376 3.385119 5.423540 2.147762 3.890899 5.367755 1.084945 3.396623 2.702149 5.397226 2.148767 6.073190 5.103854 6.222836 5.629766 5.419520 6.442535 0.000000 6.756453 6.547723 4.587676 6.241628 6.249943 3.389949 5.307949 3.899157 2.146998 5.422982 3.396715 1.084745 5.406166 2.725994 2.152366 7.406297 5.184433 8.109769 7.423301 4.778680 6.023194 4.290827 0.000000 5.574562 5.162966 3.934631 4.364664 4.400343 3.404267 4.731186 2.147701 4.580765 4.326308 2.646131 4.804757 1.092085 5.908750 4.019671 4.513386 4.250534 4.634493 4.544703 5.186985 5.607271 2.416885 5.866708 0.000000 4.370236 3.456102 2.627704 3.146146 3.682017 2.752146 3.415207 2.174426 4.134367 2.786146 3.385573 4.858469 1.090807 5.149520 4.563321 3.148514 3.089562 3.690261 3.952221 4.143837 4.111018 3.679833 5.925517 1.768398 0.000000 6.038114 4.702101 3.282920 2.849979 2.676604 3.058912 3.550645 2.151332 4.330770 4.026925 3.049225 4.812372 1.093965 5.506429 4.297497 3.120298 4.559882 3.110378 2.811324 3.951596 4.483503 3.148045 5.877431 1.764065 1.758237 0.000000 4.345087 3.752821 2.756953 4.888936 5.630632 2.811428 3.497818 4.153069 2.161082 2.985681 4.810379 3.288781 5.234123 1.094148 4.473001 5.819241 3.126129 6.982575 6.822920 3.417577 3.613252 5.873641 3.548337 6.051979 5.081731 5.767998 0.000000 5.934009 5.412713 3.932515 5.771078 6.162882 3.432544 4.468250 4.608619 2.150907 4.543857 4.811707 2.621618 5.964602 1.091404 4.011145 6.915219 4.591284 7.909688 7.449376 3.970850 4.792821 5.875603 2.364256 6.708509 6.112042 6.412559 1.770765 0.000000 5.807754 4.417224 2.914995 4.301331 4.758029 2.903893 2.965608 4.229205 2.162633 3.745289 4.829657 3.219540 5.345617 1.094598 4.431225 5.482604 4.377135 6.493942 6.062339 2.366261 3.216316 5.896897 3.426798 6.279928 5.397678 5.569091 1.758522 1.766584 0.000000 7.395286 7.364775 5.298664 6.566812 6.287597 3.854753 6.112218 3.408330 3.403661 6.161040 2.147916 2.150319 4.664404 4.676343 1.084802 7.557618 5.773985 7.928855 7.163247 5.757531 7.060971 2.472458 2.476769 4.702998 5.494210 5.119730 5.379198 4.686933 5.311701 0.000000 5.331714 2.750872 3.295990 2.126106 3.261174 4.482923 2.806340 4.755102 5.677364 3.252638 6.125698 6.851207 4.034529 5.984739 7.040829 1.078494 4.565608 2.251075 3.277860 3.795548 2.708612 6.623567 7.784455 4.899714 3.307652 3.792457 5.761341 7.074729 5.685127 8.080507 0.000000 2.365598 3.111812 2.752868 4.696681 5.508347 2.748642 4.154199 2.852819 3.604160 2.167047 3.760451 4.351298 2.999886 4.324192 4.419627 4.926434 1.088768 5.862911 6.133957 4.809004 4.575072 4.336708 5.225573 3.349554 2.468981 3.989906 3.885617 5.117366 4.967458 5.329084 4.708183 0.000000 2.367905 3.147259 2.699702 5.096166 5.966538 2.699093 4.076560 3.492324 2.886464 2.167717 4.247757 3.779592 4.215013 3.076096 4.374563 5.623513 1.088768 6.745705 6.873770 4.506482 4.322171 5.099806 4.394539 4.762580 3.838200 5.085674 2.401190 3.732355 3.867813 5.287581 5.385215 1.771015 0.000000 7.663105 5.410851 5.262064 3.247425 3.308544 5.970336 4.631922 5.684365 7.243325 5.612929 6.791106 8.114983 4.574977 7.897276 7.918126 2.207300 6.731835 1.078515 2.243869 5.280451 4.926662 6.927883 9.114210 5.136177 4.287058 3.795576 7.952909 8.945294 7.543377 8.801401 2.758319 6.513568 7.542950 0.000000 8.663682 6.422670 5.253455 3.156948 2.091240 5.434107 4.475400 5.036153 6.436490 6.186580 5.759653 6.992578 4.385020 7.244073 6.692097 3.267917 7.256633 2.250374 1.080569 4.563658 5.165233 5.856872 7.890470 4.978651 4.720679 3.311786 7.675604 8.136243 6.804932 7.411930 4.321209 6.982100 7.763158 2.751289 0.000000 C14H16ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9988,-2.7491,-.773;.4377,-2.5554,.6929;.1295,-.3013,.6253;-2.2949,-.4892,.7401;-3.0834,.5994,.5658;.5256,.9956,.1285;-1.0508,-.3842,1.4834;.0906,1.4193,-1.1375;1.3305,1.8017,.9538;.8102,-1.4475,.3268;.4801,2.6937,-1.5671;1.6914,3.0675,.488;-.7759,.5605,-2.0226;1.8022,1.3042,2.2953;1.2665,3.5114,-.7628;-2.775,-1.5795,.087;2.0798,-1.2207,-.4955;-3.9415,-1.1878,-.5385;-4.0846,.1762,-.204;-1.1147,.5209,2.082;-.9508,-1.2538,2.1282;.1593,3.0415,-2.5434;2.3137,3.704,1.1077;-.6182,.8152,-3.0728;-.5789,-.505,-1.8969;-1.8343,.722,-1.7983;2.2952,.3312,2.2097;2.5081,2.0066,2.7419;.968,1.1784,2.9927;1.5565,4.4962,-1.1134;-2.2527,-2.5225,.1202;1.8341,-.8134,-1.4748;2.7492,-.5301,.0147;-4.5961,-1.7974,-1.1411;-4.8719,.8605,-.4861; 0.3903332 0.3129547 0.2223183 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= 522 RedAO= T EigKep= 1.19D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.34D-07 NBFU= 520 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= 539 538 538 539 539 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1243.09654622315 -1243.09654622 1 1.238581161403e+03 -6.093777859460e+03 2.022492211764e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324025101 LenY= 11323731879 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. 10809 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=9396231763. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 136503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 2.23D+02 5.76D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 4.59D+01 1.02D+00. 105 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 3.95D-01 7.07D-02. 105 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 1.87D-03 4.24D-03. 105 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 4.44D-06 2.01D-04. 98 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 7.84D-09 5.44D-06. 35 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 1.05D-11 2.73D-07. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 1.41D-14 1.39D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 661 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 267.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 257.001 9.070 300.890 31.149 -6.037 244.524 273.585 8.064 339.936 37.812 -5.331 277.002 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT24492S 2022-11-12T08:31:58.000 -101.54823 -19.11307 -14.39379 -14.36266 -14.33602 -10.29918 -10.25252 -10.24071 -10.21747 -10.20709 -10.19344 -10.19315 -10.19314 -10.17857 -10.17434 -10.17396 -10.16802 -10.16578 -10.16215 -9.46253 -7.22721 -7.21720 -7.21719 -1.06897 -1.05593 -0.96601 -0.86785 -0.86217 -0.84095 -0.79165 -0.79054 -0.76330 -0.73793 -0.70600 -0.68478 -0.68145 -0.62757 -0.60729 -0.59027 -0.58306 -0.55643 -0.54179 -0.52621 -0.51288 -0.49523 -0.47858 -0.47330 -0.45599 -0.44964 -0.44296 -0.43382 -0.42766 -0.42267 -0.41692 -0.41060 -0.40906 -0.40808 -0.40211 -0.39788 -0.39209 -0.37602 -0.35458 -0.35228 -0.35166 -0.31185 -0.30898 -0.30705 -0.29390 -0.27986 -0.26735 -0.25872 -0.25330 -0.24965 -0.02796 -0.01751 -0.01085 -0.00155 0.00227 0.00457 0.01728 0.01839 0.02035 0.03390 0.03540 0.03784 0.04409 0.04555 0.04801 0.05487 0.06102 0.06453 0.06692 0.07020 0.07478 0.07733 0.08039 0.08530 0.08988 0.09506 0.09621 0.10293 0.10451 0.11115 0.11355 0.11419 0.12042 0.12458 0.12865 0.13469 0.13634 0.14110 0.14499 0.15031 0.15080 0.15398 0.16037 0.16249 0.16344 0.16357 0.16762 0.17357 0.17540 0.18061 0.18286 0.18706 0.19077 0.19199 0.19503 0.19869 0.19927 0.20389 0.20794 0.20852 0.21070 0.21610 0.21767 0.22378 0.22538 0.22743 0.23119 0.23737 0.23954 0.24283 0.24727 0.24911 0.25031 0.25376 0.25823 0.26244 0.26473 0.26973 0.27111 0.27367 0.28206 0.28469 0.28801 0.29442 0.29628 0.30019 0.30572 0.30919 0.31099 0.31508 0.31844 0.32469 0.33149 0.33972 0.34178 0.34464 0.34754 0.35246 0.35969 0.36564 0.37057 0.37346 0.38304 0.39124 0.39379 0.40085 0.40508 0.41383 0.42170 0.42955 0.44564 0.44899 0.45200 0.46584 0.47102 0.47492 0.47852 0.48414 0.49269 0.50339 0.51408 0.52118 0.53109 0.54772 0.54904 0.55871 0.56342 0.56966 0.57388 0.58299 0.58948 0.59229 0.59482 0.60780 0.61510 0.62177 0.63021 0.63637 0.64338 0.65752 0.66106 0.66409 0.66646 0.67643 0.68051 0.69216 0.69290 0.69697 0.70406 0.70864 0.71589 0.72077 0.72681 0.72811 0.73600 0.74001 0.74185 0.74410 0.74648 0.75584 0.76866 0.77420 0.77503 0.77988 0.78699 0.79756 0.80356 0.82197 0.82519 0.83213 0.84614 0.84977 0.85295 0.86363 0.87311 0.87864 0.89257 0.89692 0.89927 0.90273 0.91759 0.92883 0.93876 0.95382 0.96547 0.97090 0.97669 0.97993 0.98566 0.99843 1.00486 1.00988 1.01739 1.02859 1.03747 1.05001 1.06360 1.06501 1.07161 1.08374 1.09467 1.10523 1.12091 1.12539 1.13433 1.14624 1.15748 1.17565 1.18360 1.20618 1.22503 1.23547 1.24336 1.24796 1.26168 1.29511 1.29747 1.30571 1.31218 1.34663 1.35310 1.36969 1.37934 1.39129 1.40598 1.42604 1.45754 1.46065 1.47582 1.48839 1.49526 1.50253 1.51086 1.51325 1.51941 1.53176 1.53980 1.55196 1.55786 1.56963 1.57639 1.58576 1.59144 1.59926 1.60488 1.61302 1.63074 1.64122 1.64227 1.64654 1.66736 1.67947 1.68691 1.68869 1.69617 1.71067 1.72835 1.73504 1.73790 1.74390 1.76355 1.77125 1.78125 1.79341 1.79562 1.80689 1.81878 1.81983 1.82865 1.84437 1.85072 1.86009 1.86892 1.89094 1.89498 1.90239 1.91628 1.91884 1.92863 1.94113 1.94220 1.95950 1.96973 1.97984 1.99693 2.01200 2.02928 2.04024 2.05162 2.05669 2.07373 2.08147 2.10629 2.10808 2.12749 2.14759 2.16958 2.17855 2.18795 2.20497 2.21939 2.23293 2.23403 2.24303 2.27021 2.28184 2.29590 2.30703 2.32470 2.33163 2.35696 2.37318 2.39166 2.40735 2.42312 2.43371 2.46063 2.47082 2.47682 2.48850 2.49484 2.50490 2.51427 2.53218 2.54533 2.54869 2.55770 2.57332 2.58702 2.60052 2.60368 2.61383 2.62107 2.64140 2.64605 2.66171 2.67688 2.68911 2.70327 2.70977 2.71457 2.71692 2.73295 2.74861 2.75112 2.75770 2.77085 2.78179 2.79146 2.80108 2.81233 2.82060 2.82506 2.83141 2.83871 2.85445 2.86864 2.87798 2.89983 2.90562 2.92014 2.92655 2.93491 2.96600 2.98673 3.00406 3.00646 3.01897 3.04492 3.05622 3.07398 3.07603 3.11574 3.14532 3.17142 3.20773 3.21111 3.24595 3.27960 3.30906 3.31694 3.33015 3.37127 3.41209 3.42200 3.45673 3.48660 3.49834 3.58069 3.59320 3.63080 3.67117 3.68428 3.70567 3.71887 3.74483 3.80848 3.81854 3.83099 3.84917 3.86284 3.88286 3.92008 3.93139 4.02792 4.03379 4.08649 4.09627 4.10963 4.11994 4.13623 4.16728 4.25029 4.34426 4.36214 4.62769 4.84906 4.85573 5.00230 5.05553 5.11528 5.25020 5.43134 5.78578 9.76912 23.63221 23.81025 23.82074 23.87862 23.92749 23.93494 23.95380 24.00058 24.00560 24.01385 24.09048 24.10163 24.18048 24.18544 25.87330 25.94875 26.55946 35.52943 35.56995 35.60999 50.02771 215.76220 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 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.313577 -0.376194 0.433045 0.254034 -0.291016 -0.895160 -0.092298 0.296303 0.206068 0.304835 -0.048764 -0.243428 -0.713382 -0.541666 -0.226285 -0.124677 -0.822317 -0.203602 -0.209246 0.221093 0.223103 0.152526 0.150786 0.169883 0.160857 0.196080 0.171010 0.166653 0.184947 0.159599 0.185468 0.261903 0.250207 0.161163 0.164894 -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 Cl O N N N C C C C C C C C C C C C C C 0.313577 -0.376194 0.433045 0.254034 -0.291016 -0.895160 0.351898 0.296303 0.206068 0.304835 0.103762 -0.092641 -0.186561 -0.019056 -0.066686 0.060791 -0.310207 -0.042439 -0.044351 0.00000 1.88731480e-01 1.76389766e+00 -1.78457788e-01 2.57001119e+02 9.06998963e+00 3.00890103e+02 3.11494043e+01 -6.03723839e+00 2.44523820e+02 -10.7904 0.0014 0.0016 0.0017 6.9640 9.0572 26.6376 39.8436 58.7055 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 25.4274 38.9712 58.4422 68.4085 73.2763 88.7056 124.4570 128.6991 157.4410 169.3196 183.1955 206.8017 239.9476 245.9155 274.5573 309.1381 320.6723 393.3787 402.7675 425.9829 489.0749 508.5094 534.4403 556.4078 579.8367 588.9689 605.1841 632.3278 667.0972 705.0077 757.9176 763.9271 769.0663 782.9021 788.4477 795.2163 862.8522 904.3793 910.7464 913.5645 935.0693 937.2496 941.7633 981.8895 998.8675 1020.4981 1036.7385 1048.9309 1055.8753 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1243.0965462 6.046E-9 4.78E-6 0.2816227 0.2994166 -1242.7971296 -1242.7961854 -1242.8622289 3.4881497,-10.46899,6.9808403,9.2605134,8.0619341,-3.9417038 C01 [X(C14H16Cl1N3O1)] 0.4783461 1.7158239 0.0770388 -0.2715508 0.2251218 0.0566048 0.2492526 -0.6158996 -0.1772838 0.0694453 -0.1660394 -0.2382042 -0.8700542 -0.5714752 0.1782331 -0.1698611 -1.9775519 0.0457199 0.1958539 0.1761212 -0.5822228 -1.0848483 0.4741742 0.0855709 0.1244067 -1.5167214 -0.0928548 0.365571 -0.4836643 -0.6470722 -1.0211538 0.2025963 -0.2230009 0.2007066 0.0166681 0.1591402 -0.5757985 0.1882717 -0.4512517 -0.1648284 -0.2907094 -0.0126668 -0.4957804 -0.4588062 -0.2836179 0.0066698 -0.272216 -0.4233617 0.0701621 0.4107344 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3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H16ClN3O)] 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 0 261.6222999999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metazach #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 metazachlor CONF29 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 541 A 522 A 522 829 541 73 73 1589.6510390384 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 -0.0423276926 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.957264 0.000000 4.022422 2.276093 0.000000 5.951400 3.426144 2.434311 0.000000 7.070949 4.729451 3.337301 1.355483 0.000000 4.577349 3.596700 1.444240 3.245614 3.656990 0.000000 5.204147 2.748624 1.461546 1.453065 2.437446 2.494903 0.000000 5.095720 4.389703 2.463653 3.585812 3.694281 1.404117 3.379971 0.000000 5.145342 4.455261 2.443938 4.293814 4.591116 1.406597 3.275439 2.461075 0.000000 2.773756 1.224882 1.366075 3.275733 4.405358 2.467592 2.435474 3.298562 3.349731 0.000000 6.049612 5.715097 3.728210 4.811905 4.651257 2.400102 4.595884 1.400094 2.805979 4.565606 0.000000 6.093602 5.764611 3.715804 5.348244 5.375504 2.404313 4.519277 2.814437 1.396248 4.602960 2.414563 0.000000 5.173255 4.307579 2.928060 3.322845 3.467857 2.551551 3.641382 1.507233 3.851735 3.473737 2.517061 4.321484 0.000000 5.222614 4.396192 2.857384 4.735096 5.230412 2.533721 3.413087 3.837548 1.506517 3.525751 4.312341 2.527382 5.083643 0.000000 6.495789 6.293872 4.213885 5.563021 5.400641 2.769951 5.058726 2.429019 2.423643 5.097670 1.390690 1.393569 3.803499 3.809270 0.000000 5.953485 3.411881 3.218610 1.358589 2.252157 4.186562 2.520276 4.324814 5.388739 3.595615 5.620696 6.457849 3.609211 5.843217 6.555444 0.000000 1.804823 2.426983 2.430114 4.604330 5.576627 2.777973 3.796909 3.367397 3.434635 1.529565 4.362332 4.416644 3.695924 3.773688 4.808992 4.902815 0.000000 7.117554 4.750151 4.325846 2.198674 2.269383 5.016721 3.618056 4.838740 6.241584 4.836780 5.972828 7.133742 3.908953 6.872455 7.018295 1.380365 6.021571 0.000000 7.684795 5.358910 4.321392 2.130092 1.331951 4.694318 3.516487 4.455235 5.771118 5.184342 5.388217 6.496187 3.795109 6.494119 6.330143 2.209637 6.327513 1.411759 0.000000 5.980385 3.715325 2.084720 2.052801 2.486144 2.594665 1.087005 3.553171 2.981962 3.265062 4.536565 4.110962 4.118736 3.027776 4.765117 3.338928 4.458921 4.216360 3.763651 0.000000 5.123719 2.383804 2.081577 2.077975 3.228543 3.352407 1.087216 4.346821 3.989907 2.526627 5.593334 5.323992 4.533333 3.761718 5.998488 2.756841 4.008721 4.007473 4.159904 1.782852 0.000000 6.687914 6.471250 4.606115 5.410219 5.113376 3.385119 5.423540 2.147762 3.890899 5.367755 1.084945 3.396623 2.702149 5.397226 2.148767 6.073190 5.103854 6.222836 5.629766 5.419520 6.442535 0.000000 6.756453 6.547723 4.587676 6.241628 6.249943 3.389949 5.307949 3.899157 2.146998 5.422982 3.396715 1.084745 5.406166 2.725994 2.152366 7.406297 5.184433 8.109769 7.423301 4.778680 6.023194 4.290827 0.000000 5.574562 5.162966 3.934631 4.364664 4.400343 3.404267 4.731186 2.147701 4.580765 4.326308 2.646131 4.804757 1.092085 5.908750 4.019671 4.513386 4.250534 4.634493 4.544703 5.186985 5.607271 2.416885 5.866708 0.000000 4.370236 3.456102 2.627704 3.146146 3.682017 2.752146 3.415207 2.174426 4.134367 2.786146 3.385573 4.858469 1.090807 5.149520 4.563321 3.148514 3.089562 3.690261 3.952221 4.143837 4.111018 3.679833 5.925517 1.768398 0.000000 6.038114 4.702101 3.282920 2.849979 2.676604 3.058912 3.550645 2.151332 4.330770 4.026925 3.049225 4.812372 1.093965 5.506429 4.297497 3.120298 4.559882 3.110378 2.811324 3.951596 4.483503 3.148045 5.877431 1.764065 1.758237 0.000000 4.345087 3.752821 2.756953 4.888936 5.630632 2.811428 3.497818 4.153069 2.161082 2.985681 4.810379 3.288781 5.234123 1.094148 4.473001 5.819241 3.126129 6.982575 6.822920 3.417577 3.613252 5.873641 3.548337 6.051979 5.081731 5.767998 0.000000 5.934009 5.412713 3.932515 5.771078 6.162882 3.432544 4.468250 4.608619 2.150907 4.543857 4.811707 2.621618 5.964602 1.091404 4.011145 6.915219 4.591284 7.909688 7.449376 3.970850 4.792821 5.875603 2.364256 6.708509 6.112042 6.412559 1.770765 0.000000 5.807754 4.417224 2.914995 4.301331 4.758029 2.903893 2.965608 4.229205 2.162633 3.745289 4.829657 3.219540 5.345617 1.094598 4.431225 5.482604 4.377135 6.493942 6.062339 2.366261 3.216316 5.896897 3.426798 6.279928 5.397678 5.569091 1.758522 1.766584 0.000000 7.395286 7.364775 5.298664 6.566812 6.287597 3.854753 6.112218 3.408330 3.403661 6.161040 2.147916 2.150319 4.664404 4.676343 1.084802 7.557618 5.773985 7.928855 7.163247 5.757531 7.060971 2.472458 2.476769 4.702998 5.494210 5.119730 5.379198 4.686933 5.311701 0.000000 5.331714 2.750872 3.295990 2.126106 3.261174 4.482923 2.806340 4.755102 5.677364 3.252638 6.125698 6.851207 4.034529 5.984739 7.040829 1.078494 4.565608 2.251075 3.277860 3.795548 2.708612 6.623567 7.784455 4.899714 3.307652 3.792457 5.761341 7.074729 5.685127 8.080507 0.000000 2.365598 3.111812 2.752868 4.696681 5.508347 2.748642 4.154199 2.852819 3.604160 2.167047 3.760451 4.351298 2.999886 4.324192 4.419627 4.926434 1.088768 5.862911 6.133957 4.809004 4.575072 4.336708 5.225573 3.349554 2.468981 3.989906 3.885617 5.117366 4.967458 5.329084 4.708183 0.000000 2.367905 3.147259 2.699702 5.096166 5.966538 2.699093 4.076560 3.492324 2.886464 2.167717 4.247757 3.779592 4.215013 3.076096 4.374563 5.623513 1.088768 6.745705 6.873770 4.506482 4.322171 5.099806 4.394539 4.762580 3.838200 5.085674 2.401190 3.732355 3.867813 5.287581 5.385215 1.771015 0.000000 7.663105 5.410851 5.262064 3.247425 3.308544 5.970336 4.631922 5.684365 7.243325 5.612929 6.791106 8.114983 4.574977 7.897276 7.918126 2.207300 6.731835 1.078515 2.243869 5.280451 4.926662 6.927883 9.114210 5.136177 4.287058 3.795576 7.952909 8.945294 7.543377 8.801401 2.758319 6.513568 7.542950 0.000000 8.663682 6.422670 5.253455 3.156948 2.091240 5.434107 4.475400 5.036153 6.436490 6.186580 5.759653 6.992578 4.385020 7.244073 6.692097 3.267917 7.256633 2.250374 1.080569 4.563658 5.165233 5.856872 7.890470 4.978651 4.720679 3.311786 7.675604 8.136243 6.804932 7.411930 4.321209 6.982100 7.763158 2.751289 0.000000 C14H16ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9988,-2.7491,-.773;.4377,-2.5554,.6929;.1295,-.3013,.6253;-2.2949,-.4892,.7401;-3.0834,.5994,.5658;.5256,.9956,.1285;-1.0508,-.3842,1.4834;.0906,1.4193,-1.1375;1.3305,1.8017,.9538;.8102,-1.4475,.3268;.4801,2.6937,-1.5671;1.6914,3.0675,.488;-.7759,.5605,-2.0226;1.8022,1.3042,2.2953;1.2665,3.5114,-.7628;-2.775,-1.5795,.087;2.0798,-1.2207,-.4955;-3.9415,-1.1878,-.5385;-4.0846,.1762,-.204;-1.1147,.5209,2.082;-.9508,-1.2538,2.1282;.1593,3.0415,-2.5434;2.3137,3.704,1.1077;-.6182,.8152,-3.0728;-.5789,-.505,-1.8969;-1.8343,.722,-1.7983;2.2952,.3312,2.2097;2.5081,2.0066,2.7419;.968,1.1784,2.9927;1.5565,4.4962,-1.1134;-2.2527,-2.5225,.1202;1.8341,-.8134,-1.4748;2.7492,-.5301,.0147;-4.5961,-1.7974,-1.1411;-4.8719,.8605,-.4861; 0.3903332 0.3129547 0.2223183 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= 522 RedAO= T EigKep= 1.19D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.34D-07 NBFU= 520 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= 539 538 538 539 539 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1243.09654622310 -1243.09654622 1 1.238581164196e+03 -6.093777859069e+03 2.022492208580e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324025101 LenY= 11323731879 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. PT253.300S 2022-11-12T08:32:31.000 -101.54823 -19.11307 -14.39379 -14.36266 -14.33602 -10.29918 -10.25252 -10.24071 -10.21747 -10.20709 -10.19344 -10.19315 -10.19314 -10.17857 -10.17434 -10.17396 -10.16802 -10.16578 -10.16215 -9.46253 -7.22721 -7.21720 -7.21719 -1.06897 -1.05593 -0.96601 -0.86785 -0.86217 -0.84095 -0.79165 -0.79054 -0.76330 -0.73793 -0.70600 -0.68478 -0.68145 -0.62757 -0.60729 -0.59027 -0.58306 -0.55643 -0.54179 -0.52621 -0.51288 -0.49523 -0.47858 -0.47330 -0.45599 -0.44964 -0.44296 -0.43382 -0.42766 -0.42267 -0.41692 -0.41060 -0.40906 -0.40808 -0.40211 -0.39788 -0.39209 -0.37602 -0.35458 -0.35228 -0.35166 -0.31185 -0.30898 -0.30705 -0.29390 -0.27986 -0.26735 -0.25872 -0.25330 -0.24965 -0.02796 -0.01751 -0.01085 -0.00155 0.00227 0.00457 0.01728 0.01839 0.02035 0.03390 0.03540 0.03784 0.04409 0.04555 0.04801 0.05487 0.06102 0.06453 0.06692 0.07020 0.07478 0.07733 0.08039 0.08530 0.08988 0.09506 0.09621 0.10293 0.10451 0.11115 0.11355 0.11419 0.12042 0.12458 0.12865 0.13469 0.13634 0.14110 0.14499 0.15031 0.15080 0.15398 0.16037 0.16249 0.16344 0.16357 0.16762 0.17357 0.17540 0.18061 0.18286 0.18706 0.19077 0.19199 0.19503 0.19869 0.19927 0.20389 0.20794 0.20852 0.21070 0.21610 0.21767 0.22378 0.22538 0.22743 0.23119 0.23737 0.23954 0.24283 0.24727 0.24911 0.25031 0.25376 0.25823 0.26244 0.26473 0.26973 0.27111 0.27367 0.28206 0.28469 0.28801 0.29442 0.29628 0.30019 0.30572 0.30919 0.31099 0.31508 0.31844 0.32469 0.33149 0.33972 0.34178 0.34464 0.34754 0.35246 0.35969 0.36564 0.37057 0.37346 0.38304 0.39124 0.39379 0.40085 0.40508 0.41383 0.42170 0.42955 0.44564 0.44899 0.45200 0.46584 0.47102 0.47492 0.47852 0.48414 0.49269 0.50339 0.51408 0.52118 0.53109 0.54772 0.54904 0.55871 0.56342 0.56966 0.57388 0.58299 0.58948 0.59229 0.59482 0.60780 0.61510 0.62177 0.63021 0.63637 0.64338 0.65752 0.66106 0.66409 0.66646 0.67643 0.68051 0.69216 0.69290 0.69697 0.70406 0.70864 0.71589 0.72077 0.72681 0.72811 0.73600 0.74001 0.74185 0.74410 0.74648 0.75584 0.76866 0.77420 0.77503 0.77988 0.78699 0.79756 0.80356 0.82197 0.82519 0.83213 0.84614 0.84977 0.85295 0.86363 0.87311 0.87864 0.89257 0.89692 0.89927 0.90273 0.91759 0.92883 0.93876 0.95382 0.96547 0.97090 0.97669 0.97993 0.98566 0.99843 1.00486 1.00988 1.01739 1.02859 1.03747 1.05001 1.06360 1.06501 1.07161 1.08374 1.09467 1.10523 1.12091 1.12539 1.13433 1.14624 1.15748 1.17565 1.18360 1.20618 1.22503 1.23547 1.24336 1.24796 1.26168 1.29511 1.29747 1.30571 1.31218 1.34663 1.35310 1.36969 1.37934 1.39129 1.40598 1.42604 1.45754 1.46065 1.47582 1.48839 1.49526 1.50253 1.51086 1.51325 1.51941 1.53176 1.53980 1.55196 1.55786 1.56963 1.57639 1.58576 1.59144 1.59926 1.60488 1.61302 1.63074 1.64122 1.64227 1.64654 1.66736 1.67947 1.68691 1.68869 1.69617 1.71067 1.72835 1.73504 1.73790 1.74390 1.76355 1.77125 1.78125 1.79341 1.79562 1.80689 1.81878 1.81983 1.82865 1.84437 1.85072 1.86009 1.86892 1.89094 1.89498 1.90239 1.91628 1.91884 1.92863 1.94113 1.94220 1.95950 1.96973 1.97984 1.99693 2.01200 2.02928 2.04024 2.05162 2.05669 2.07373 2.08147 2.10629 2.10808 2.12749 2.14759 2.16958 2.17855 2.18795 2.20497 2.21939 2.23293 2.23403 2.24303 2.27021 2.28184 2.29590 2.30703 2.32470 2.33163 2.35696 2.37318 2.39166 2.40735 2.42312 2.43371 2.46063 2.47082 2.47682 2.48850 2.49484 2.50490 2.51427 2.53218 2.54533 2.54869 2.55770 2.57332 2.58702 2.60052 2.60368 2.61383 2.62107 2.64140 2.64605 2.66171 2.67688 2.68911 2.70327 2.70977 2.71457 2.71692 2.73295 2.74861 2.75112 2.75770 2.77085 2.78179 2.79146 2.80108 2.81233 2.82060 2.82506 2.83141 2.83871 2.85445 2.86864 2.87798 2.89983 2.90562 2.92014 2.92655 2.93491 2.96600 2.98673 3.00406 3.00646 3.01897 3.04492 3.05622 3.07398 3.07603 3.11574 3.14532 3.17142 3.20773 3.21111 3.24595 3.27960 3.30906 3.31694 3.33015 3.37127 3.41209 3.42200 3.45673 3.48660 3.49834 3.58069 3.59320 3.63080 3.67117 3.68428 3.70567 3.71887 3.74483 3.80848 3.81854 3.83099 3.84917 3.86284 3.88286 3.92008 3.93139 4.02792 4.03379 4.08649 4.09627 4.10963 4.11994 4.13623 4.16728 4.25029 4.34426 4.36214 4.62769 4.84906 4.85573 5.00230 5.05553 5.11528 5.25020 5.43134 5.78578 9.76912 23.63221 23.81025 23.82074 23.87862 23.92749 23.93494 23.95380 24.00058 24.00560 24.01385 24.09048 24.10163 24.18048 24.18544 25.87330 25.94875 26.55946 35.52943 35.56995 35.60999 50.02771 215.76220 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 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.313576 -0.376194 0.433044 0.254033 -0.291017 -0.895160 -0.092298 0.296304 0.206067 0.304836 -0.048764 -0.243428 -0.713382 -0.541666 -0.226285 -0.124676 -0.822317 -0.203601 -0.209245 0.221093 0.223103 0.152526 0.150786 0.169883 0.160857 0.196080 0.171010 0.166653 0.184947 0.159599 0.185468 0.261903 0.250206 0.161163 0.164894 -0.00000 0.4797 4.4834 -0.4536 4.5317 -122.7570 -132.1185 -111.5083 16.4202 8.8850 0.0771 -0.6291 -9.9905 10.6196 16.4202 8.8850 0.0771 -18.3998 50.9965 8.0508 -7.3084 5.8074 -12.6710 5.3976 7.1047 -14.1749 4.9495 -3422.4027 -2656.0862 -990.5054 37.4754 167.1060 138.1433 -9.7965 -0.1337 -14.3821 -1026.9455 -766.5340 -594.4320 14.5733 29.8949 11.7980 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2022-11-12T00:00:00.000 0 Wavefunction metazachlor CONF29 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.0965462 RMSD=9.527e-09 Dipole=0.4783446,1.7158222,0.0770351 Quadrupole=3.4881528,-10.4689861,6.9808333,9.2605269,8.0619398,-3.9417159 PG=C01 [X(C14H16Cl1N3O1)] 0 2.456332304 -2.9985667794 -1.2616066099 0 -0.0213220206 -2.6132930983 0.3062589343 0 0.049918851 -0.3551757188 0.5827184034 0 -2.370491357 -0.1598434555 0.7539792521 0 -2.968247225 1.0566119618 0.7700868643 0 0.6516510424 0.9196889302 0.2689243155 0 -1.1186758745 -0.3730053076 1.4603207263 0 0.2802804463 1.5953108773 -0.9046017737 0 1.5880817582 1.4492511412 1.1751124361 0 0.5268829965 -1.5385751282 0.0946276533 0 0.8724321168 2.8390461255 -1.1550880981 0 2.1501723661 2.6948351932 0.8886091773 0 -0.7263255769 1.0333506853 -1.8755279067 0 1.9840926255 0.684345406 2.4111094223 0 1.7923961064 3.3862358512 -0.2672437579 0 -3.032407339 -1.0456188926 -0.0353447772 0 1.8080329032 -1.4004638489 -0.7294782928 0 -4.1236354714 -0.3786520807 -0.5547514117 0 -4.0338960723 0.9239522325 -0.0178780144 0 -1.024637664 0.4292502096 2.187729461 0 -1.1584986301 -1.3346784063 1.9659262493 0 0.6040601864 3.3782544454 -2.0574935209 0 2.8763316577 3.1200621587 1.5731140271 0 -0.5392420983 1.4148187733 -2.8815757222 0 -0.7085195351 -0.0565826746 -1.9153695399 0 -1.7406736451 1.3297534076 -1.5926799673 0 2.3070450843 -0.3318253187 2.1656350021 0 2.8018110899 1.1862697385 2.9312737589 0 1.1478071614 0.5924115944 3.1113372149 0 2.2389317631 4.3519624186 -0.4788427542 0 -2.6743426829 -2.0552727 -0.1599942187 0 1.6235221412 -0.8150620893 -1.6287420083 0 2.588447918 -0.9136050465 -0.1469518564 0 -4.8769049088 -0.7748692842 -1.2171642361 0 -4.6989179675 1.7623016598 -0.1680323192 Gaussian 16 12-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H16ClN3O)] 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4563,-2.9986,-1.2616;-.0213,-2.6133,.3063;.0499,-.3552,.5827;-2.3705,-.1598,.754;-2.9682,1.0566,.7701;.6517,.9197,.2689;-1.1187,-.373,1.4603;.2803,1.5953,-.9046;1.5881,1.4493,1.1751;.5269,-1.5386,.0946;.8724,2.839,-1.1551;2.1502,2.6948,.8886;-.7263,1.0334,-1.8755;1.9841,.6843,2.4111;1.7924,3.3862,-.2672;-3.0324,-1.0456,-.0353;1.808,-1.4005,-.7295;-4.1236,-.3787,-.5548;-4.0339,.924,-.0179;-1.0246,.4293,2.1877;-1.1585,-1.3347,1.9659;.6041,3.3783,-2.0575;2.8763,3.1201,1.5731;-.5392,1.4148,-2.8816;-.7085,-.0566,-1.9154;-1.7407,1.3298,-1.5927;2.307,-.3318,2.1656;2.8018,1.1863,2.9313;1.1478,.5924,3.1113;2.2389,4.352,-.4788;-2.6743,-2.0553,-.16;1.6235,-.8151,-1.6287;2.5884,-.9136,-.147;-4.8769,-.7749,-1.2172;-4.6989,1.7623,-.168; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metazach #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 metazachlor CONF29 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 541 A 522 A 522 829 541 73 73 1589.6510390384 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 -0.0423276926 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.957264 0.000000 4.022422 2.276093 0.000000 5.951400 3.426144 2.434311 0.000000 7.070949 4.729451 3.337301 1.355483 0.000000 4.577349 3.596700 1.444240 3.245614 3.656990 0.000000 5.204147 2.748624 1.461546 1.453065 2.437446 2.494903 0.000000 5.095720 4.389703 2.463653 3.585812 3.694281 1.404117 3.379971 0.000000 5.145342 4.455261 2.443938 4.293814 4.591116 1.406597 3.275439 2.461075 0.000000 2.773756 1.224882 1.366075 3.275733 4.405358 2.467592 2.435474 3.298562 3.349731 0.000000 6.049612 5.715097 3.728210 4.811905 4.651257 2.400102 4.595884 1.400094 2.805979 4.565606 0.000000 6.093602 5.764611 3.715804 5.348244 5.375504 2.404313 4.519277 2.814437 1.396248 4.602960 2.414563 0.000000 5.173255 4.307579 2.928060 3.322845 3.467857 2.551551 3.641382 1.507233 3.851735 3.473737 2.517061 4.321484 0.000000 5.222614 4.396192 2.857384 4.735096 5.230412 2.533721 3.413087 3.837548 1.506517 3.525751 4.312341 2.527382 5.083643 0.000000 6.495789 6.293872 4.213885 5.563021 5.400641 2.769951 5.058726 2.429019 2.423643 5.097670 1.390690 1.393569 3.803499 3.809270 0.000000 5.953485 3.411881 3.218610 1.358589 2.252157 4.186562 2.520276 4.324814 5.388739 3.595615 5.620696 6.457849 3.609211 5.843217 6.555444 0.000000 1.804823 2.426983 2.430114 4.604330 5.576627 2.777973 3.796909 3.367397 3.434635 1.529565 4.362332 4.416644 3.695924 3.773688 4.808992 4.902815 0.000000 7.117554 4.750151 4.325846 2.198674 2.269383 5.016721 3.618056 4.838740 6.241584 4.836780 5.972828 7.133742 3.908953 6.872455 7.018295 1.380365 6.021571 0.000000 7.684795 5.358910 4.321392 2.130092 1.331951 4.694318 3.516487 4.455235 5.771118 5.184342 5.388217 6.496187 3.795109 6.494119 6.330143 2.209637 6.327513 1.411759 0.000000 5.980385 3.715325 2.084720 2.052801 2.486144 2.594665 1.087005 3.553171 2.981962 3.265062 4.536565 4.110962 4.118736 3.027776 4.765117 3.338928 4.458921 4.216360 3.763651 0.000000 5.123719 2.383804 2.081577 2.077975 3.228543 3.352407 1.087216 4.346821 3.989907 2.526627 5.593334 5.323992 4.533333 3.761718 5.998488 2.756841 4.008721 4.007473 4.159904 1.782852 0.000000 6.687914 6.471250 4.606115 5.410219 5.113376 3.385119 5.423540 2.147762 3.890899 5.367755 1.084945 3.396623 2.702149 5.397226 2.148767 6.073190 5.103854 6.222836 5.629766 5.419520 6.442535 0.000000 6.756453 6.547723 4.587676 6.241628 6.249943 3.389949 5.307949 3.899157 2.146998 5.422982 3.396715 1.084745 5.406166 2.725994 2.152366 7.406297 5.184433 8.109769 7.423301 4.778680 6.023194 4.290827 0.000000 5.574562 5.162966 3.934631 4.364664 4.400343 3.404267 4.731186 2.147701 4.580765 4.326308 2.646131 4.804757 1.092085 5.908750 4.019671 4.513386 4.250534 4.634493 4.544703 5.186985 5.607271 2.416885 5.866708 0.000000 4.370236 3.456102 2.627704 3.146146 3.682017 2.752146 3.415207 2.174426 4.134367 2.786146 3.385573 4.858469 1.090807 5.149520 4.563321 3.148514 3.089562 3.690261 3.952221 4.143837 4.111018 3.679833 5.925517 1.768398 0.000000 6.038114 4.702101 3.282920 2.849979 2.676604 3.058912 3.550645 2.151332 4.330770 4.026925 3.049225 4.812372 1.093965 5.506429 4.297497 3.120298 4.559882 3.110378 2.811324 3.951596 4.483503 3.148045 5.877431 1.764065 1.758237 0.000000 4.345087 3.752821 2.756953 4.888936 5.630632 2.811428 3.497818 4.153069 2.161082 2.985681 4.810379 3.288781 5.234123 1.094148 4.473001 5.819241 3.126129 6.982575 6.822920 3.417577 3.613252 5.873641 3.548337 6.051979 5.081731 5.767998 0.000000 5.934009 5.412713 3.932515 5.771078 6.162882 3.432544 4.468250 4.608619 2.150907 4.543857 4.811707 2.621618 5.964602 1.091404 4.011145 6.915219 4.591284 7.909688 7.449376 3.970850 4.792821 5.875603 2.364256 6.708509 6.112042 6.412559 1.770765 0.000000 5.807754 4.417224 2.914995 4.301331 4.758029 2.903893 2.965608 4.229205 2.162633 3.745289 4.829657 3.219540 5.345617 1.094598 4.431225 5.482604 4.377135 6.493942 6.062339 2.366261 3.216316 5.896897 3.426798 6.279928 5.397678 5.569091 1.758522 1.766584 0.000000 7.395286 7.364775 5.298664 6.566812 6.287597 3.854753 6.112218 3.408330 3.403661 6.161040 2.147916 2.150319 4.664404 4.676343 1.084802 7.557618 5.773985 7.928855 7.163247 5.757531 7.060971 2.472458 2.476769 4.702998 5.494210 5.119730 5.379198 4.686933 5.311701 0.000000 5.331714 2.750872 3.295990 2.126106 3.261174 4.482923 2.806340 4.755102 5.677364 3.252638 6.125698 6.851207 4.034529 5.984739 7.040829 1.078494 4.565608 2.251075 3.277860 3.795548 2.708612 6.623567 7.784455 4.899714 3.307652 3.792457 5.761341 7.074729 5.685127 8.080507 0.000000 2.365598 3.111812 2.752868 4.696681 5.508347 2.748642 4.154199 2.852819 3.604160 2.167047 3.760451 4.351298 2.999886 4.324192 4.419627 4.926434 1.088768 5.862911 6.133957 4.809004 4.575072 4.336708 5.225573 3.349554 2.468981 3.989906 3.885617 5.117366 4.967458 5.329084 4.708183 0.000000 2.367905 3.147259 2.699702 5.096166 5.966538 2.699093 4.076560 3.492324 2.886464 2.167717 4.247757 3.779592 4.215013 3.076096 4.374563 5.623513 1.088768 6.745705 6.873770 4.506482 4.322171 5.099806 4.394539 4.762580 3.838200 5.085674 2.401190 3.732355 3.867813 5.287581 5.385215 1.771015 0.000000 7.663105 5.410851 5.262064 3.247425 3.308544 5.970336 4.631922 5.684365 7.243325 5.612929 6.791106 8.114983 4.574977 7.897276 7.918126 2.207300 6.731835 1.078515 2.243869 5.280451 4.926662 6.927883 9.114210 5.136177 4.287058 3.795576 7.952909 8.945294 7.543377 8.801401 2.758319 6.513568 7.542950 0.000000 8.663682 6.422670 5.253455 3.156948 2.091240 5.434107 4.475400 5.036153 6.436490 6.186580 5.759653 6.992578 4.385020 7.244073 6.692097 3.267917 7.256633 2.250374 1.080569 4.563658 5.165233 5.856872 7.890470 4.978651 4.720679 3.311786 7.675604 8.136243 6.804932 7.411930 4.321209 6.982100 7.763158 2.751289 0.000000 C14H16ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9988,-2.7491,-.773;.4377,-2.5554,.6929;.1295,-.3013,.6253;-2.2949,-.4892,.7401;-3.0834,.5994,.5658;.5256,.9956,.1285;-1.0508,-.3842,1.4834;.0906,1.4193,-1.1375;1.3305,1.8017,.9538;.8102,-1.4475,.3268;.4801,2.6937,-1.5671;1.6914,3.0675,.488;-.7759,.5605,-2.0226;1.8022,1.3042,2.2953;1.2665,3.5114,-.7628;-2.775,-1.5795,.087;2.0798,-1.2207,-.4955;-3.9415,-1.1878,-.5385;-4.0846,.1762,-.204;-1.1147,.5209,2.082;-.9508,-1.2538,2.1282;.1593,3.0415,-2.5434;2.3137,3.704,1.1077;-.6182,.8152,-3.0728;-.5789,-.505,-1.8969;-1.8343,.722,-1.7983;2.2952,.3312,2.2097;2.5081,2.0066,2.7419;.968,1.1784,2.9927;1.5565,4.4962,-1.1134;-2.2527,-2.5225,.1202;1.8341,-.8134,-1.4748;2.7492,-.5301,.0147;-4.5961,-1.7974,-1.1411;-4.8719,.8605,-.4861; 0.3903332 0.3129547 0.2223183 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= 522 RedAO= T EigKep= 1.19D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.34D-07 NBFU= 520 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= 539 538 538 539 539 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1243.09654622310 -1243.09654622 1 1.238581164196e+03 -6.093777859069e+03 2.022492208580e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324025101 LenY= 11323731879 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0985 243.18 0.0159 0.000 70 75 -0.15201 72 74 -0.15844 72 75 0.35065 73 74 0.54602 73 75 0.11634 -1242.90917971 2 Singlet-A 5.4870 225.96 0.0591 0.000 68 76 0.11009 70 74 0.10015 72 74 0.57915 72 76 -0.17383 72 77 0.11329 73 74 0.16204 73 75 -0.16720 3 Singlet-A 5.6102 221.00 0.0176 0.000 68 76 -0.22575 68 77 0.13624 69 74 0.19351 69 76 -0.15244 70 74 0.16111 72 74 0.20124 72 76 0.44290 72 77 -0.17913 73 75 -0.10286 73 76 0.10730 4 Singlet-A 5.7068 217.26 0.0018 0.000 71 74 0.68737 73 75 -0.12673 5 Singlet-A 5.7792 214.53 0.0251 0.000 69 74 0.28421 70 74 0.48396 72 76 -0.12021 73 75 0.37903 6 Singlet-A 5.8198 213.04 0.0047 0.000 72 75 0.12113 72 76 -0.14279 73 74 -0.10248 73 76 0.64839 73 77 -0.16341 7 Singlet-A 5.9492 208.41 0.0945 0.000 69 74 0.21300 69 75 0.11727 70 74 -0.12779 70 75 0.22271 71 75 -0.32759 72 75 0.42337 73 74 -0.15027 73 76 -0.14380 8 Singlet-A 5.9724 207.60 0.1448 0.000 69 74 0.39873 70 75 -0.17078 71 75 0.16450 72 74 -0.15994 72 75 -0.14080 72 76 -0.27882 72 77 -0.15778 73 75 -0.32153 9 Singlet-A 6.0093 206.32 0.0217 0.000 69 74 0.14210 70 74 -0.13640 70 75 0.20626 70 76 0.10181 71 75 0.54264 72 75 0.16586 72 76 0.12293 72 77 0.12289 73 74 -0.14068 10 Singlet-A 6.0447 205.11 0.0399 0.000 68 74 -0.12047 68 76 0.13865 69 74 0.32118 69 76 0.14341 70 74 -0.16383 70 75 -0.19652 70 76 0.15101 71 75 -0.22207 71 76 -0.17365 72 76 0.27253 72 77 0.23441 PT12915.400S 2022-11-12T08:59:29.000 -101.54823 -19.11307 -14.39379 -14.36266 -14.33602 -10.29918 -10.25252 -10.24071 -10.21747 -10.20709 -10.19344 -10.19315 -10.19314 -10.17857 -10.17434 -10.17396 -10.16802 -10.16578 -10.16215 -9.46253 -7.22721 -7.21720 -7.21719 -1.06897 -1.05593 -0.96601 -0.86785 -0.86217 -0.84095 -0.79165 -0.79054 -0.76330 -0.73793 -0.70600 -0.68478 -0.68145 -0.62757 -0.60729 -0.59027 -0.58306 -0.55643 -0.54179 -0.52621 -0.51288 -0.49523 -0.47858 -0.47330 -0.45599 -0.44964 -0.44296 -0.43382 -0.42766 -0.42267 -0.41692 -0.41060 -0.40906 -0.40808 -0.40211 -0.39788 -0.39209 -0.37602 -0.35458 -0.35228 -0.35166 -0.31185 -0.30898 -0.30705 -0.29390 -0.27986 -0.26735 -0.25872 -0.25330 -0.24965 -0.02796 -0.01751 -0.01085 -0.00155 0.00227 0.00457 0.01728 0.01839 0.02035 0.03390 0.03540 0.03784 0.04409 0.04555 0.04801 0.05487 0.06102 0.06453 0.06692 0.07020 0.07478 0.07733 0.08039 0.08530 0.08988 0.09506 0.09621 0.10293 0.10451 0.11115 0.11355 0.11419 0.12042 0.12458 0.12865 0.13469 0.13634 0.14110 0.14499 0.15031 0.15080 0.15398 0.16037 0.16249 0.16344 0.16357 0.16762 0.17357 0.17540 0.18061 0.18286 0.18706 0.19077 0.19199 0.19503 0.19869 0.19927 0.20389 0.20794 0.20852 0.21070 0.21610 0.21767 0.22378 0.22538 0.22743 0.23119 0.23737 0.23954 0.24283 0.24727 0.24911 0.25031 0.25376 0.25823 0.26244 0.26473 0.26973 0.27111 0.27367 0.28206 0.28469 0.28801 0.29442 0.29628 0.30019 0.30572 0.30919 0.31099 0.31508 0.31844 0.32469 0.33149 0.33972 0.34178 0.34464 0.34754 0.35246 0.35969 0.36564 0.37057 0.37346 0.38304 0.39124 0.39379 0.40085 0.40508 0.41383 0.42170 0.42955 0.44564 0.44899 0.45200 0.46584 0.47102 0.47492 0.47852 0.48414 0.49269 0.50339 0.51408 0.52118 0.53109 0.54772 0.54904 0.55871 0.56342 0.56966 0.57388 0.58299 0.58948 0.59229 0.59482 0.60780 0.61510 0.62177 0.63021 0.63637 0.64338 0.65752 0.66106 0.66409 0.66646 0.67643 0.68051 0.69216 0.69290 0.69697 0.70406 0.70864 0.71589 0.72077 0.72681 0.72811 0.73600 0.74001 0.74185 0.74410 0.74648 0.75584 0.76866 0.77420 0.77503 0.77988 0.78699 0.79756 0.80356 0.82197 0.82519 0.83213 0.84614 0.84977 0.85295 0.86363 0.87311 0.87864 0.89257 0.89692 0.89927 0.90273 0.91759 0.92883 0.93876 0.95382 0.96547 0.97090 0.97669 0.97993 0.98566 0.99843 1.00486 1.00988 1.01739 1.02859 1.03747 1.05001 1.06360 1.06501 1.07161 1.08374 1.09467 1.10523 1.12091 1.12539 1.13433 1.14624 1.15748 1.17565 1.18360 1.20618 1.22503 1.23547 1.24336 1.24796 1.26168 1.29511 1.29747 1.30571 1.31218 1.34663 1.35310 1.36969 1.37934 1.39129 1.40598 1.42604 1.45754 1.46065 1.47582 1.48839 1.49526 1.50253 1.51086 1.51325 1.51941 1.53176 1.53980 1.55196 1.55786 1.56963 1.57639 1.58576 1.59144 1.59926 1.60488 1.61302 1.63074 1.64122 1.64227 1.64654 1.66736 1.67947 1.68691 1.68869 1.69617 1.71067 1.72835 1.73504 1.73790 1.74390 1.76355 1.77125 1.78125 1.79341 1.79562 1.80689 1.81878 1.81983 1.82865 1.84437 1.85072 1.86009 1.86892 1.89094 1.89498 1.90239 1.91628 1.91884 1.92863 1.94113 1.94220 1.95950 1.96973 1.97984 1.99693 2.01200 2.02928 2.04024 2.05162 2.05669 2.07373 2.08147 2.10629 2.10808 2.12749 2.14759 2.16958 2.17855 2.18795 2.20497 2.21939 2.23293 2.23403 2.24303 2.27021 2.28184 2.29590 2.30703 2.32470 2.33163 2.35696 2.37318 2.39166 2.40735 2.42312 2.43371 2.46063 2.47082 2.47682 2.48850 2.49484 2.50490 2.51427 2.53218 2.54533 2.54869 2.55770 2.57332 2.58702 2.60052 2.60368 2.61383 2.62107 2.64140 2.64605 2.66171 2.67688 2.68911 2.70327 2.70977 2.71457 2.71692 2.73295 2.74861 2.75112 2.75770 2.77085 2.78179 2.79146 2.80108 2.81233 2.82060 2.82506 2.83141 2.83871 2.85445 2.86864 2.87798 2.89983 2.90562 2.92014 2.92655 2.93491 2.96600 2.98673 3.00406 3.00646 3.01897 3.04492 3.05622 3.07398 3.07603 3.11574 3.14532 3.17142 3.20773 3.21111 3.24595 3.27960 3.30906 3.31694 3.33015 3.37127 3.41209 3.42200 3.45673 3.48660 3.49834 3.58069 3.59320 3.63080 3.67117 3.68428 3.70567 3.71887 3.74483 3.80848 3.81854 3.83099 3.84917 3.86284 3.88286 3.92008 3.93139 4.02792 4.03379 4.08649 4.09627 4.10963 4.11994 4.13623 4.16728 4.25029 4.34426 4.36214 4.62769 4.84906 4.85573 5.00230 5.05553 5.11528 5.25020 5.43134 5.78578 9.76912 23.63221 23.81025 23.82074 23.87862 23.92749 23.93494 23.95380 24.00058 24.00560 24.01385 24.09048 24.10163 24.18048 24.18544 25.87330 25.94875 26.55946 35.52943 35.56995 35.60999 50.02771 215.76220 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 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.313576 -0.376194 0.433044 0.254033 -0.291017 -0.895160 -0.092298 0.296304 0.206067 0.304836 -0.048764 -0.243428 -0.713382 -0.541666 -0.226285 -0.124676 -0.822317 -0.203601 -0.209245 0.221093 0.223103 0.152526 0.150786 0.169883 0.160857 0.196080 0.171010 0.166653 0.184947 0.159599 0.185468 0.261903 0.250206 0.161163 0.164894 -0.00000 0.4797 4.4834 -0.4536 4.5317 -122.7570 -132.1185 -111.5083 16.4202 8.8850 0.0771 -0.6291 -9.9905 10.6196 16.4202 8.8850 0.0771 -18.3998 50.9965 8.0508 -7.3084 5.8074 -12.6710 5.3976 7.1047 -14.1749 4.9495 -3422.4027 -2656.0862 -990.5054 37.4754 167.1060 138.1433 -9.7965 -0.1337 -14.3821 -1026.9455 -766.5340 -594.4320 14.5733 29.8949 11.7980 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2022-11-12T00:00:00.000 0 Electronic spectrum metazachlor CONF29 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.0965462 RMSD=9.603e-09 PG=C01 [X(C14H16Cl1N3O1)] 0 2.456332304 -2.9985667794 -1.2616066099 0 -0.0213220206 -2.6132930983 0.3062589343 0 0.049918851 -0.3551757188 0.5827184034 0 -2.370491357 -0.1598434555 0.7539792521 0 -2.968247225 1.0566119618 0.7700868643 0 0.6516510424 0.9196889302 0.2689243155 0 -1.1186758745 -0.3730053076 1.4603207263 0 0.2802804463 1.5953108773 -0.9046017737 0 1.5880817582 1.4492511412 1.1751124361 0 0.5268829965 -1.5385751282 0.0946276533 0 0.8724321168 2.8390461255 -1.1550880981 0 2.1501723661 2.6948351932 0.8886091773 0 -0.7263255769 1.0333506853 -1.8755279067 0 1.9840926255 0.684345406 2.4111094223 0 1.7923961064 3.3862358512 -0.2672437579 0 -3.032407339 -1.0456188926 -0.0353447772 0 1.8080329032 -1.4004638489 -0.7294782928 0 -4.1236354714 -0.3786520807 -0.5547514117 0 -4.0338960723 0.9239522325 -0.0178780144 0 -1.024637664 0.4292502096 2.187729461 0 -1.1584986301 -1.3346784063 1.9659262493 0 0.6040601864 3.3782544454 -2.0574935209 0 2.8763316577 3.1200621587 1.5731140271 0 -0.5392420983 1.4148187733 -2.8815757222 0 -0.7085195351 -0.0565826746 -1.9153695399 0 -1.7406736451 1.3297534076 -1.5926799673 0 2.3070450843 -0.3318253187 2.1656350021 0 2.8018110899 1.1862697385 2.9312737589 0 1.1478071614 0.5924115944 3.1113372149 0 2.2389317631 4.3519624186 -0.4788427542 0 -2.6743426829 -2.0552727 -0.1599942187 0 1.6235221412 -0.8150620893 -1.6287420083 0 2.588447918 -0.9136050465 -0.1469518564 0 -4.8769049088 -0.7748692842 -1.2171642361 0 -4.6989179675 1.7623016598 -0.1680323192 Gaussian 16 12-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H16ClN3O)] 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4563,-2.9986,-1.2616;-.0213,-2.6133,.3063;.0499,-.3552,.5827;-2.3705,-.1598,.754;-2.9682,1.0566,.7701;.6517,.9197,.2689;-1.1187,-.373,1.4603;.2803,1.5953,-.9046;1.5881,1.4493,1.1751;.5269,-1.5386,.0946;.8724,2.839,-1.1551;2.1502,2.6948,.8886;-.7263,1.0334,-1.8755;1.9841,.6843,2.4111;1.7924,3.3862,-.2672;-3.0324,-1.0456,-.0353;1.808,-1.4005,-.7295;-4.1236,-.3787,-.5548;-4.0339,.924,-.0179;-1.0246,.4293,2.1877;-1.1585,-1.3347,1.9659;.6041,3.3783,-2.0575;2.8763,3.1201,1.5731;-.5392,1.4148,-2.8816;-.7085,-.0566,-1.9154;-1.7407,1.3298,-1.5927;2.307,-.3318,2.1656;2.8018,1.1863,2.9313;1.1478,.5924,3.1113;2.2389,4.352,-.4788;-2.6743,-2.0553,-.16;1.6235,-.8151,-1.6287;2.5884,-.9136,-.147;-4.8769,-.7749,-1.2172;-4.6989,1.7623,-.168; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metazach #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 metazachlor CONF29 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 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1007 A 893 A 893 1295 1007 73 73 1589.6510390384 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 -0.0423276926 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.957264 0.000000 4.022422 2.276093 0.000000 5.951400 3.426144 2.434311 0.000000 7.070949 4.729451 3.337301 1.355483 0.000000 4.577349 3.596700 1.444240 3.245614 3.656990 0.000000 5.204147 2.748624 1.461546 1.453065 2.437446 2.494903 0.000000 5.095720 4.389703 2.463653 3.585812 3.694281 1.404117 3.379971 0.000000 5.145342 4.455261 2.443938 4.293814 4.591116 1.406597 3.275439 2.461075 0.000000 2.773756 1.224882 1.366075 3.275733 4.405358 2.467592 2.435474 3.298562 3.349731 0.000000 6.049612 5.715097 3.728210 4.811905 4.651257 2.400102 4.595884 1.400094 2.805979 4.565606 0.000000 6.093602 5.764611 3.715804 5.348244 5.375504 2.404313 4.519277 2.814437 1.396248 4.602960 2.414563 0.000000 5.173255 4.307579 2.928060 3.322845 3.467857 2.551551 3.641382 1.507233 3.851735 3.473737 2.517061 4.321484 0.000000 5.222614 4.396192 2.857384 4.735096 5.230412 2.533721 3.413087 3.837548 1.506517 3.525751 4.312341 2.527382 5.083643 0.000000 6.495789 6.293872 4.213885 5.563021 5.400641 2.769951 5.058726 2.429019 2.423643 5.097670 1.390690 1.393569 3.803499 3.809270 0.000000 5.953485 3.411881 3.218610 1.358589 2.252157 4.186562 2.520276 4.324814 5.388739 3.595615 5.620696 6.457849 3.609211 5.843217 6.555444 0.000000 1.804823 2.426983 2.430114 4.604330 5.576627 2.777973 3.796909 3.367397 3.434635 1.529565 4.362332 4.416644 3.695924 3.773688 4.808992 4.902815 0.000000 7.117554 4.750151 4.325846 2.198674 2.269383 5.016721 3.618056 4.838740 6.241584 4.836780 5.972828 7.133742 3.908953 6.872455 7.018295 1.380365 6.021571 0.000000 7.684795 5.358910 4.321392 2.130092 1.331951 4.694318 3.516487 4.455235 5.771118 5.184342 5.388217 6.496187 3.795109 6.494119 6.330143 2.209637 6.327513 1.411759 0.000000 5.980385 3.715325 2.084720 2.052801 2.486144 2.594665 1.087005 3.553171 2.981962 3.265062 4.536565 4.110962 4.118736 3.027776 4.765117 3.338928 4.458921 4.216360 3.763651 0.000000 5.123719 2.383804 2.081577 2.077975 3.228543 3.352407 1.087216 4.346821 3.989907 2.526627 5.593334 5.323992 4.533333 3.761718 5.998488 2.756841 4.008721 4.007473 4.159904 1.782852 0.000000 6.687914 6.471250 4.606115 5.410219 5.113376 3.385119 5.423540 2.147762 3.890899 5.367755 1.084945 3.396623 2.702149 5.397226 2.148767 6.073190 5.103854 6.222836 5.629766 5.419520 6.442535 0.000000 6.756453 6.547723 4.587676 6.241628 6.249943 3.389949 5.307949 3.899157 2.146998 5.422982 3.396715 1.084745 5.406166 2.725994 2.152366 7.406297 5.184433 8.109769 7.423301 4.778680 6.023194 4.290827 0.000000 5.574562 5.162966 3.934631 4.364664 4.400343 3.404267 4.731186 2.147701 4.580765 4.326308 2.646131 4.804757 1.092085 5.908750 4.019671 4.513386 4.250534 4.634493 4.544703 5.186985 5.607271 2.416885 5.866708 0.000000 4.370236 3.456102 2.627704 3.146146 3.682017 2.752146 3.415207 2.174426 4.134367 2.786146 3.385573 4.858469 1.090807 5.149520 4.563321 3.148514 3.089562 3.690261 3.952221 4.143837 4.111018 3.679833 5.925517 1.768398 0.000000 6.038114 4.702101 3.282920 2.849979 2.676604 3.058912 3.550645 2.151332 4.330770 4.026925 3.049225 4.812372 1.093965 5.506429 4.297497 3.120298 4.559882 3.110378 2.811324 3.951596 4.483503 3.148045 5.877431 1.764065 1.758237 0.000000 4.345087 3.752821 2.756953 4.888936 5.630632 2.811428 3.497818 4.153069 2.161082 2.985681 4.810379 3.288781 5.234123 1.094148 4.473001 5.819241 3.126129 6.982575 6.822920 3.417577 3.613252 5.873641 3.548337 6.051979 5.081731 5.767998 0.000000 5.934009 5.412713 3.932515 5.771078 6.162882 3.432544 4.468250 4.608619 2.150907 4.543857 4.811707 2.621618 5.964602 1.091404 4.011145 6.915219 4.591284 7.909688 7.449376 3.970850 4.792821 5.875603 2.364256 6.708509 6.112042 6.412559 1.770765 0.000000 5.807754 4.417224 2.914995 4.301331 4.758029 2.903893 2.965608 4.229205 2.162633 3.745289 4.829657 3.219540 5.345617 1.094598 4.431225 5.482604 4.377135 6.493942 6.062339 2.366261 3.216316 5.896897 3.426798 6.279928 5.397678 5.569091 1.758522 1.766584 0.000000 7.395286 7.364775 5.298664 6.566812 6.287597 3.854753 6.112218 3.408330 3.403661 6.161040 2.147916 2.150319 4.664404 4.676343 1.084802 7.557618 5.773985 7.928855 7.163247 5.757531 7.060971 2.472458 2.476769 4.702998 5.494210 5.119730 5.379198 4.686933 5.311701 0.000000 5.331714 2.750872 3.295990 2.126106 3.261174 4.482923 2.806340 4.755102 5.677364 3.252638 6.125698 6.851207 4.034529 5.984739 7.040829 1.078494 4.565608 2.251075 3.277860 3.795548 2.708612 6.623567 7.784455 4.899714 3.307652 3.792457 5.761341 7.074729 5.685127 8.080507 0.000000 2.365598 3.111812 2.752868 4.696681 5.508347 2.748642 4.154199 2.852819 3.604160 2.167047 3.760451 4.351298 2.999886 4.324192 4.419627 4.926434 1.088768 5.862911 6.133957 4.809004 4.575072 4.336708 5.225573 3.349554 2.468981 3.989906 3.885617 5.117366 4.967458 5.329084 4.708183 0.000000 2.367905 3.147259 2.699702 5.096166 5.966538 2.699093 4.076560 3.492324 2.886464 2.167717 4.247757 3.779592 4.215013 3.076096 4.374563 5.623513 1.088768 6.745705 6.873770 4.506482 4.322171 5.099806 4.394539 4.762580 3.838200 5.085674 2.401190 3.732355 3.867813 5.287581 5.385215 1.771015 0.000000 7.663105 5.410851 5.262064 3.247425 3.308544 5.970336 4.631922 5.684365 7.243325 5.612929 6.791106 8.114983 4.574977 7.897276 7.918126 2.207300 6.731835 1.078515 2.243869 5.280451 4.926662 6.927883 9.114210 5.136177 4.287058 3.795576 7.952909 8.945294 7.543377 8.801401 2.758319 6.513568 7.542950 0.000000 8.663682 6.422670 5.253455 3.156948 2.091240 5.434107 4.475400 5.036153 6.436490 6.186580 5.759653 6.992578 4.385020 7.244073 6.692097 3.267917 7.256633 2.250374 1.080569 4.563658 5.165233 5.856872 7.890470 4.978651 4.720679 3.311786 7.675604 8.136243 6.804932 7.411930 4.321209 6.982100 7.763158 2.751289 0.000000 C14H16ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.9988,-2.7491,-.773;.4377,-2.5554,.6929;.1295,-.3013,.6253;-2.2949,-.4892,.7401;-3.0834,.5994,.5658;.5256,.9956,.1285;-1.0508,-.3842,1.4834;.0906,1.4193,-1.1375;1.3305,1.8017,.9538;.8102,-1.4475,.3268;.4801,2.6937,-1.5671;1.6914,3.0675,.488;-.7759,.5605,-2.0226;1.8022,1.3042,2.2953;1.2665,3.5114,-.7628;-2.775,-1.5795,.087;2.0798,-1.2207,-.4955;-3.9415,-1.1878,-.5385;-4.0846,.1762,-.204;-1.1147,.5209,2.082;-.9508,-1.2538,2.1282;.1593,3.0415,-2.5434;2.3137,3.704,1.1077;-.6182,.8152,-3.0728;-.5789,-.505,-1.8969;-1.8343,.722,-1.7983;2.2952,.3312,2.2097;2.5081,2.0066,2.7419;.968,1.1784,2.9927;1.5565,4.4962,-1.1134;-2.2527,-2.5225,.1202;1.8341,-.8134,-1.4748;2.7492,-.5301,.0147;-4.5961,-1.7974,-1.1411;-4.8719,.8605,-.4861; 0.3903332 0.3129547 0.2223183 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= 893 RedAO= T EigKep= 1.61D-06 NBF= 893 NBsUse= 889 1.00D-06 EigRej= 8.46D-07 NBFU= 889 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= 997 997 997 997 997 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1243.10110488428 -1243.15359683893 -0.052491954651 -1243.15356601600 0.000030822926 -1243.15383593470 -0.000269918701 -1243.15386853334 -0.000032598635 -1243.15387310120 -0.000004567863 -1243.15387352988 -0.000000428676 -1243.15387354743 -0.000000017558 -1243.15387355065 -0.000000003216 -1243.15387355096 -0.000000000307 -1243.15387355098 -0.000000000020 -1243.15387355 11 1.238332879425e+03 -6.093853879092e+03 2.022759186046e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322575397 LenY= 11321560341 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.60878 0.61437 0.61574 0.61947 0.62374 0.62453 0.63426 0.63879 0.64232 0.64469 0.64818 0.65211 0.65774 0.66212 0.66494 0.67039 0.67447 0.68291 0.69118 0.69381 0.69815 0.70032 0.70638 0.71047 0.71403 0.72133 0.72747 0.72873 0.73141 0.73772 0.74187 0.74916 0.75266 0.75974 0.76911 0.77447 0.77896 0.78382 0.78885 0.79432 0.79695 0.79931 0.80968 0.81579 0.82354 0.82658 0.83508 0.84489 0.85064 0.85549 0.86433 0.87392 0.88181 0.88376 0.89122 0.89384 0.90156 0.91406 0.91457 0.91848 0.92736 0.93406 0.93823 0.95484 0.96218 0.96940 0.97347 0.98171 0.98442 0.99494 1.00006 1.00906 1.01177 1.02370 1.03273 1.03666 1.03816 1.04166 1.04911 1.05696 1.06269 1.06687 1.07053 1.07982 1.08966 1.09292 1.09600 1.10130 1.10930 1.11258 1.11907 1.12641 1.12972 1.14022 1.14422 1.14947 1.15114 1.15611 1.16340 1.16629 1.17034 1.17227 1.17657 1.17885 1.18082 1.18890 1.19146 1.20112 1.20231 1.20844 1.21675 1.21842 1.22369 1.22858 1.23074 1.23973 1.24160 1.24922 1.25512 1.25692 1.26341 1.26711 1.27036 1.27521 1.28036 1.28184 1.28953 1.29621 1.30252 1.30493 1.31379 1.31884 1.32975 1.33373 1.33834 1.34652 1.35100 1.35314 1.36224 1.37203 1.37533 1.38158 1.38310 1.39146 1.39346 1.40087 1.40613 1.41028 1.42505 1.42737 1.43140 1.43918 1.44419 1.45136 1.45213 1.47013 1.47441 1.47621 1.48615 1.49037 1.49143 1.50165 1.50662 1.51671 1.52500 1.53228 1.53279 1.54769 1.55370 1.56390 1.56971 1.58351 1.58433 1.59115 1.60369 1.60805 1.62071 1.62444 1.63961 1.65605 1.66207 1.66557 1.67373 1.68487 1.70028 1.70720 1.71748 1.72841 1.73713 1.74011 1.74758 1.76119 1.77585 1.78163 1.79161 1.79743 1.81426 1.82086 1.82830 1.83265 1.84593 1.84901 1.86995 1.87742 1.89186 1.89791 1.90854 1.91582 1.93716 1.95055 1.96058 1.97225 1.98122 1.99530 2.00459 2.01283 2.01736 2.02739 2.03288 2.04725 2.05629 2.06987 2.07793 2.08059 2.09049 2.10412 2.10437 2.10725 2.11533 2.12133 2.12806 2.12975 2.14294 2.15891 2.16450 2.16599 2.18004 2.19176 2.19456 2.19627 2.21525 2.22600 2.23904 2.25110 2.25933 2.26535 2.27487 2.28728 2.30729 2.31734 2.33205 2.33617 2.36385 2.36972 2.39624 2.40471 2.42176 2.43527 2.43726 2.45391 2.45700 2.46960 2.48210 2.49624 2.50340 2.51336 2.53062 2.54070 2.54537 2.55763 2.56692 2.58159 2.61811 2.62564 2.63929 2.66244 2.66581 2.68554 2.71852 2.72269 2.73562 2.75014 2.76037 2.76418 2.76859 2.78451 2.79408 2.80075 2.81319 2.81670 2.82457 2.83048 2.83686 2.83845 2.85567 2.86712 2.87399 2.88568 2.89949 2.90633 2.91017 2.91460 2.92719 2.93247 2.94733 2.95053 2.95868 2.97301 2.98139 2.99190 3.00400 3.01628 3.02069 3.02704 3.03352 3.03588 3.04702 3.05945 3.06471 3.07663 3.09204 3.09445 3.10293 3.10981 3.12176 3.12510 3.13084 3.13750 3.15124 3.15826 3.17205 3.18772 3.19815 3.20450 3.21112 3.21806 3.22183 3.23141 3.24042 3.25222 3.25387 3.26963 3.27607 3.29546 3.29989 3.30890 3.31411 3.31946 3.32116 3.33007 3.34823 3.35691 3.36419 3.37588 3.38161 3.38811 3.39075 3.40082 3.41869 3.42670 3.43488 3.44147 3.45121 3.45925 3.46301 3.47360 3.48475 3.48727 3.50441 3.51731 3.52056 3.52600 3.55107 3.56288 3.56542 3.59062 3.59896 3.60245 3.60821 3.62034 3.62680 3.63761 3.65207 3.65785 3.66627 3.68297 3.70089 3.70958 3.72114 3.73121 3.74187 3.74771 3.76978 3.79371 3.80424 3.81085 3.81944 3.82680 3.83737 3.85259 3.87503 3.87855 3.89623 3.90514 3.91564 3.92860 3.96526 3.97830 3.99722 4.00372 4.01822 4.03399 4.04263 4.04985 4.06934 4.09382 4.10222 4.11144 4.12632 4.13801 4.15735 4.16055 4.17333 4.17720 4.18486 4.19826 4.21739 4.22056 4.23684 4.25650 4.26524 4.28224 4.28630 4.30696 4.31738 4.31811 4.32208 4.34135 4.34603 4.36792 4.37178 4.38259 4.38482 4.39125 4.40554 4.41378 4.41851 4.42706 4.43317 4.44463 4.45408 4.45976 4.46561 4.47200 4.48076 4.49508 4.51361 4.52480 4.52842 4.53128 4.54747 4.56097 4.57520 4.58042 4.59242 4.60534 4.62199 4.63071 4.65310 4.66502 4.66886 4.67687 4.69451 4.69957 4.71116 4.72066 4.74391 4.77320 4.77552 4.78534 4.81063 4.83952 4.85226 4.88631 4.90445 4.92526 4.93788 4.95243 4.96994 4.98322 5.01199 5.02832 5.04644 5.08734 5.12921 5.13875 5.16426 5.17016 5.17531 5.18729 5.19366 5.22747 5.25149 5.26623 5.30637 5.33958 5.37728 5.41569 5.43074 5.44760 5.46727 5.49667 5.56336 5.62118 5.67140 5.68592 5.71275 5.74124 5.75352 5.76846 5.78790 5.81280 5.83432 5.84355 5.85190 5.86395 5.87049 5.90992 5.92696 5.95644 5.96915 6.03756 6.09962 6.12894 6.19042 6.21374 6.27293 6.31244 6.46066 6.58156 6.62962 6.71220 6.94326 7.11160 7.12304 7.13885 7.14305 7.18525 7.20589 7.21636 7.23648 7.25483 7.27823 7.31022 7.32473 7.33987 7.34799 7.36149 7.36570 7.37306 7.38346 7.41610 7.42520 7.43345 7.43852 7.46203 7.47617 7.48596 7.51322 7.53183 7.54492 7.55067 7.55585 7.60853 7.61975 7.65560 7.67649 7.68237 7.69707 7.75397 7.77609 7.78369 7.81742 7.83464 7.88019 7.89073 7.96002 7.98067 7.98278 8.00397 8.00844 8.01754 8.07830 8.09047 8.10525 8.12125 8.14860 8.16718 8.19190 8.20051 8.22594 8.30315 8.33040 8.33710 8.37121 8.39687 8.41848 8.49008 8.50297 8.57410 8.60580 8.78515 9.38367 10.04295 10.20727 10.50231 10.52854 10.61269 10.65700 10.69423 10.76558 10.80736 10.92627 10.93851 11.04599 11.27049 11.39127 11.53267 12.20381 14.41984 14.48091 14.68642 14.83915 15.11795 24.19099 24.28079 24.43394 24.47486 24.49893 24.55046 24.97494 24.97728 25.15204 25.23356 25.37113 25.37845 25.49786 25.76632 26.09468 26.29229 28.08090 36.17591 36.19530 36.22005 50.46264 216.07907 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 Cl O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.432674 -0.807107 0.269397 -0.054416 -0.858654 0.097149 0.489509 0.279960 0.266376 0.757703 -0.338933 -0.496534 -0.813067 -0.630016 -0.282507 0.103206 -0.320495 -0.300719 0.078401 0.192521 0.197808 0.146678 0.146713 0.147180 0.159731 0.215942 0.181040 0.141285 0.191577 0.151139 0.211537 0.279008 0.264864 0.182668 0.183732 -0.00000 0.4553 4.4184 -0.4103 4.4607 -122.5635 -131.7749 -111.4406 16.1063 8.6722 0.1127 -0.6372 -9.8486 10.4858 16.1063 8.6722 0.1127 -17.9449 48.7656 8.1014 -7.5772 5.5463 -12.1349 5.3166 6.5499 -13.5178 4.7586 -3418.9402 -2654.9147 -991.5929 36.9143 162.8124 133.2458 -9.0634 -1.2203 -13.8142 -1026.9424 -765.5245 -594.4919 13.2963 29.4708 11.0720 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2022-11-12T00:00:00.000 0 Single Point metazachlor CONF29 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.1538736 RMSD=5.525e-09 Dipole=0.4647903,1.6898946,0.0904277 Quadrupole=3.4053481,-10.3124049,6.9070568,9.084319,7.8814768,-3.848485 PG=C01 [X(C14H16Cl1N3O1)] 0 2.456332304 -2.9985667794 -1.2616066099 0 -0.0213220206 -2.6132930983 0.3062589343 0 0.049918851 -0.3551757188 0.5827184034 0 -2.370491357 -0.1598434555 0.7539792521 0 -2.968247225 1.0566119618 0.7700868643 0 0.6516510424 0.9196889302 0.2689243155 0 -1.1186758745 -0.3730053076 1.4603207263 0 0.2802804463 1.5953108773 -0.9046017737 0 1.5880817582 1.4492511412 1.1751124361 0 0.5268829965 -1.5385751282 0.0946276533 0 0.8724321168 2.8390461255 -1.1550880981 0 2.1501723661 2.6948351932 0.8886091773 0 -0.7263255769 1.0333506853 -1.8755279067 0 1.9840926255 0.684345406 2.4111094223 0 1.7923961064 3.3862358512 -0.2672437579 0 -3.032407339 -1.0456188926 -0.0353447772 0 1.8080329032 -1.4004638489 -0.7294782928 0 -4.1236354714 -0.3786520807 -0.5547514117 0 -4.0338960723 0.9239522325 -0.0178780144 0 -1.024637664 0.4292502096 2.187729461 0 -1.1584986301 -1.3346784063 1.9659262493 0 0.6040601864 3.3782544454 -2.0574935209 0 2.8763316577 3.1200621587 1.5731140271 0 -0.5392420983 1.4148187733 -2.8815757222 0 -0.7085195351 -0.0565826746 -1.9153695399 0 -1.7406736451 1.3297534076 -1.5926799673 0 2.3070450843 -0.3318253187 2.1656350021 0 2.8018110899 1.1862697385 2.9312737589 0 1.1478071614 0.5924115944 3.1113372149 0 2.2389317631 4.3519624186 -0.4788427542 0 -2.6743426829 -2.0552727 -0.1599942187 0 1.6235221412 -0.8150620893 -1.6287420083 0 2.588447918 -0.9136050465 -0.1469518564 0 -4.8769049088 -0.7748692842 -1.2171642361 0 -4.6989179675 1.7623016598 -0.1680323192