Gaussian 16 GINC-GARGANTILLA APULGAR Optimization pendimethalin CONF22 water EM64L-G16RevC.01 24-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 75 75 554 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C13H19N3O4)] C1[X(C13H19N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 262.15679999999986 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5274,2.7372,-.8069;.4986,2.6939,1.3317;.3116,-2.5603,-1.6466;-1.4302,-3.3907,-.7512;1.1824,-.2003,-.7413;.1937,2.2544,.2482;-.7031,-2.4483,-.9787;2.3577,.2404,.0252;3.594,-.1147,-.7935;2.3788,-.3465,1.4387;-.114,-.1066,-.3478;-.6583,1.0737,.2052;-1.0553,-1.1616,-.4515;-1.9641,1.243,.634;3.672,.6331,-2.1159;2.459,-1.8638,1.5054;-2.8464,.1524,.5249;-2.373,-1.0158,-.0212;-2.4773,2.5407,1.1773;-4.274,.2586,.966;2.377,1.3258,.1177;4.4682,.1247,-.1841;3.6315,-1.1931,-.9733;1.492,-.0037,1.9797;3.2325,.0922,1.9618;1.3685,-1.0574,-1.241;3.5998,1.7117,-1.9643;4.6184,.4333,-2.6189;2.8744,.3406,-2.7989;2.4154,-2.2008,2.5412;1.6335,-2.3432,.9778;3.388,-2.2452,1.0807;-3.0532,-1.8493,-.1255;-1.9143,3.4159,.8642;-3.5059,2.6985,.8603;-2.4779,2.5178,2.2687;-4.8362,.9663,.3537;-4.7707,-.7071,.8914;-4.3538,.5951,2.0004; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4798500/Gau-18685.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4798500/" chk=/home/apulgar/almacen/pesticidas/3_herbicides/pendimethalin/gaussian/water/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pendimethalin CONF22 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 15 15 16 16 16 17 17 18 19 19 19 20 20 20 6 6 7 7 8 11 26 12 13 9 10 21 15 22 23 16 24 25 12 13 14 18 17 19 27 28 29 30 31 32 18 20 33 34 35 36 37 38 39 1.2074 1.2083 1.22 1.2118 1.4707 1.358 1.0094 1.4566 1.4344 1.5247 1.5307 1.0895 1.5212 1.0922 1.094 1.5209 1.0939 1.0931 1.4125 1.4176 1.3848 1.3939 1.407 1.4976 1.0916 1.0902 1.0901 1.0901 1.0907 1.0903 1.3737 1.4979 1.0809 1.0867 1.0879 1.0916 1.0917 1.0885 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 8 8 11 1 1 2 3 3 4 5 5 5 9 9 10 8 8 8 15 15 22 8 8 8 16 16 24 5 5 12 6 6 11 7 7 11 12 12 17 9 9 9 27 27 28 10 10 10 30 30 31 14 14 18 13 13 17 14 14 14 34 34 35 17 17 17 37 37 38 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 26 26 2 12 12 4 13 13 9 10 21 10 21 21 15 22 23 22 23 23 16 24 25 24 25 25 12 13 13 11 14 14 11 18 18 17 19 19 27 28 29 28 29 29 30 31 32 31 32 32 18 20 20 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 126.2433 111.412 112.2089 124.6356 117.3891 117.964 122.0356 119.1938 118.7693 107.3616 112.1731 110.9161 113.2877 105.2613 107.652 113.1936 107.3627 110.2183 109.6507 109.8714 106.2825 115.0715 108.9913 107.3877 109.4892 109.7624 105.7116 122.6065 124.1492 113.2435 117.6159 116.3139 125.9237 122.1001 116.0645 121.8236 118.2027 122.7816 119.002 111.1974 110.826 112.0423 107.6111 107.681 107.2747 110.3642 112.1703 112.1367 107.0648 107.2236 107.6167 118.2842 121.3247 120.3814 122.5099 118.9812 118.5076 114.5695 110.1218 110.1636 106.8064 107.7709 107.09 111.8179 110.5993 111.7695 107.5614 107.108 107.7731 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 11 11 11 26 26 26 8 8 26 26 1 1 2 2 3 3 4 4 5 5 5 10 10 10 21 21 21 5 5 5 9 9 9 21 21 21 8 8 8 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 5 5 13 13 5 5 12 12 6 6 11 11 7 7 11 11 12 12 19 19 12 12 12 17 17 17 14 14 20 20 14 14 14 18 18 18 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 9 10 21 9 10 21 12 13 12 13 11 14 11 14 11 18 11 18 15 22 23 15 22 23 15 22 23 16 24 25 16 24 25 16 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 6 14 6 14 7 18 7 18 17 19 17 19 17 33 17 33 18 20 18 20 34 35 36 34 35 36 13 33 13 33 37 38 39 37 38 39 177.9242 52.8445 -67.5736 35.6576 -89.422 150.1598 46.7994 -133.5443 -171.1819 8.4743 65.3852 -110.4779 -115.7822 68.3547 -18.0459 163.1808 162.355 -16.4183 64.1637 -174.6858 -59.3324 -171.4299 -50.2795 65.0739 -54.0666 67.0839 -177.5627 61.9967 -61.4075 -175.4785 -59.7539 176.8419 62.7709 -175.7106 60.8852 -53.1858 54.2474 173.8984 -66.3146 -65.6029 54.0482 173.8351 177.934 -62.4149 57.3721 -176.9675 -57.6755 63.5619 -53.8281 65.4639 -173.2987 61.7907 -178.9173 -57.6798 4.9077 -179.6724 -174.7827 0.6373 0.731 179.4341 -179.5842 -0.8811 175.7925 -2.8436 0.3198 -178.3163 178.9638 -1.4513 0.1869 179.7718 -1.0563 -179.9325 177.6327 -1.2436 22.8821 143.2863 -98.8126 -155.7436 -35.3394 82.5617 0.8318 -178.755 179.7191 0.1323 65.4701 -174.6836 -54.6014 -113.3828 6.4636 126.5457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 574 A 554 A 872 574 1708.2785418364 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 554 RedAO= T EigKep= 1.64D-06 NBF= 554 NBsUse= 550 1.00D-06 EigRej= 7.86D-07 NBFU= 550 Berny optimization. local minimum Step number 19 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00261 0.00401 0.00463 0.00491 0.00503 0.00783 0.00980 0.01143 0.01567 0.01653 0.01726 0.01797 0.01844 0.02112 0.02197 0.02266 0.02321 0.02546 0.03284 0.03575 0.03613 0.04546 0.04827 0.04922 0.05321 0.05542 0.05594 0.05639 0.05682 0.06235 0.06909 0.07240 0.07264 0.07485 0.08616 0.08743 0.10484 0.10797 0.12379 0.12562 0.14520 0.15527 0.15966 0.15985 0.15998 0.16001 0.16001 0.16002 0.16005 0.16011 0.16026 0.16075 0.16164 0.16222 0.18069 0.19536 0.22075 0.22570 0.23498 0.23905 0.24634 0.24920 0.24966 0.25013 0.25086 0.25150 0.26296 0.26724 0.29689 0.30251 0.30338 0.31089 0.32253 0.32474 0.32933 0.33255 0.34389 0.34457 0.34471 0.34562 0.34604 0.34622 0.34635 0.34708 0.34748 0.34792 0.34817 0.34836 0.34892 0.34965 0.35079 0.35207 0.35362 0.35820 0.36342 0.37428 0.38539 0.41877 0.44260 0.46015 0.46715 0.49304 0.49511 0.54147 0.65701 0.77734 0.92935 0.97456 0.98487 1.00855 -4.67820767e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.31765 2.31504 2.35693 2.34194 2.80959 2.56721 1.91552 2.78649 2.70630 2.89675 2.91347 2.06007 2.89077 2.06724 2.06954 2.89162 2.06793 2.06886 2.68919 2.70396 2.62640 2.65266 2.68384 2.83937 2.06837 2.06630 2.06595 2.06602 2.06740 2.06511 2.60133 2.84502 2.04268 2.05460 2.06224 2.06919 2.06835 2.06112 2.06670 2.20375 1.95689 1.95237 2.16361 2.05280 2.06657 2.11156 2.08860 2.08302 1.87900 1.93945 1.91615 1.97683 1.85853 1.89187 1.98423 1.86756 1.91260 1.91492 1.91808 1.86193 2.00431 1.89727 1.86996 1.90689 1.92514 1.85408 2.14819 2.15607 1.97884 2.04985 2.03327 2.19706 2.12887 2.03232 2.12067 2.06078 2.14588 2.07600 1.93668 1.93099 1.94807 1.88418 1.88331 1.87812 1.92322 1.94452 1.95387 1.87716 1.87903 1.88304 2.06843 2.11062 2.10393 2.14003 2.05792 2.08523 1.99010 1.91788 1.91006 1.88805 1.88442 1.86927 1.94320 1.92881 1.94105 1.88698 1.86990 1.89165 3.05116 0.87710 -1.21559 0.55842 -1.61564 2.57486 0.72124 -2.40451 -3.06783 0.08961 1.10312 -1.96014 -2.05949 1.16044 -0.23793 2.95835 2.90158 -0.18533 1.12610 -3.04013 -1.02774 -3.00571 -0.88875 1.12363 -0.92801 1.18895 -3.08185 1.01258 -1.12915 -3.12596 -1.10514 3.03632 1.03952 3.11964 0.97792 -1.01889 0.98234 3.07335 -1.11897 -1.10796 0.98305 3.07392 3.13319 -1.05898 1.03188 -3.10670 -1.02451 1.08588 -0.97016 1.11204 -3.06076 1.06174 -3.13925 -1.02887 0.13240 -3.09575 -3.02359 0.03145 0.01459 3.09875 -3.11254 -0.02837 3.04644 -0.05979 -0.00933 -3.11556 3.09171 -0.05077 0.00452 -3.13796 -0.01741 -3.13750 3.09028 -0.02981 0.23157 2.35442 -1.88080 -2.87437 -0.75152 1.29645 0.01978 -3.12092 3.13995 -0.00074 1.13510 -3.05072 -0.94890 -1.98455 0.11281 2.21464 0.00001 0.00002 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 0.00003 0.00005 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00002 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 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00008 0.00008 0.00007 0.00007 -0.00001 -0.00001 0.00002 0.00001 -0.00004 -0.00002 0.00001 -0.00012 -0.00010 -0.00007 -0.00008 -0.00006 -0.00004 -0.00030 -0.00024 -0.00027 -0.00023 -0.00016 -0.00020 -0.00026 -0.00020 -0.00023 -0.00021 -0.00020 -0.00021 -0.00021 -0.00021 -0.00021 -0.00024 -0.00024 -0.00025 -0.00002 -0.00000 -0.00003 -0.00007 -0.00006 -0.00009 -0.00002 -0.00000 -0.00003 0.00002 0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 0.00004 -0.00003 0.00004 0.00003 0.00003 0.00003 0.00003 0.00002 0.00001 -0.00004 -0.00005 -0.00001 0.00000 -0.00002 0.00006 0.00008 0.00005 -0.00002 -0.00003 -0.00001 -0.00002 -0.00015 -0.00015 -0.00014 -0.00016 -0.00016 -0.00015 -0.00003 -0.00000 -0.00002 -0.00002 -0.00000 0.00007 -0.00000 0.00014 0.00015 0.00001 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00004 -0.00005 -0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00001 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-0.00000 -0.00067 -0.00066 -0.00068 -0.00073 -0.00072 -0.00074 -0.00073 -0.00072 -0.00074 -0.00018 -0.00016 -0.00006 -0.00004 -0.00001 0.00011 -0.00012 -0.00001 0.00007 0.00007 0.00006 0.00005 0.00016 0.00018 0.00005 0.00007 -0.00002 -0.00007 -0.00001 -0.00006 -0.00005 -0.00007 -0.00009 -0.00006 -0.00008 -0.00010 -0.00003 -0.00005 0.00002 -0.00000 -0.00043 -0.00040 -0.00040 -0.00048 -0.00045 -0.00045 2.31762 2.31503 2.35691 2.34192 2.80959 2.56728 1.91552 2.78663 2.70645 2.89677 2.91346 2.06008 2.89076 2.06725 2.06953 2.89162 2.06793 2.06885 2.68914 2.70391 2.62638 2.65264 2.68386 2.83937 2.06837 2.06630 2.06595 2.06602 2.06740 2.06511 2.60133 2.84501 2.04267 2.05460 2.06224 2.06919 2.06835 2.06112 2.06671 2.20368 1.95684 1.95234 2.16364 2.05279 2.06655 2.11159 2.08860 2.08300 1.87900 1.93943 1.91616 1.97680 1.85852 1.89191 1.98424 1.86751 1.91262 1.91493 1.91807 1.86195 2.00428 1.89727 1.87000 1.90685 1.92518 1.85408 2.14816 2.15611 1.97882 2.04981 2.03327 2.19710 2.12889 2.03228 2.12069 2.06075 2.14589 2.07601 1.93670 1.93098 1.94808 1.88417 1.88331 1.87811 1.92322 1.94449 1.95391 1.87719 1.87902 1.88301 2.06843 2.11059 2.10396 2.14001 2.05794 2.08523 1.99010 1.91788 1.91006 1.88803 1.88444 1.86926 1.94322 1.92882 1.94103 1.88698 1.86988 1.89165 3.05122 0.87720 -1.21554 0.55875 -1.61527 2.57518 0.72140 -2.40447 -3.06794 0.08938 1.10346 -1.95981 -2.05922 1.16069 -0.23750 2.95866 2.90201 -0.18502 1.12602 -3.04022 -1.02782 -3.00582 -0.88888 1.12352 -0.92809 1.18885 -3.08194 1.01228 -1.12936 -3.12619 -1.10541 3.03613 1.03930 3.11937 0.97773 -1.01909 0.98233 3.07333 -1.11899 -1.10792 0.98308 3.07394 3.13320 -1.05898 1.03188 -3.10737 -1.02516 1.08520 -0.97088 1.11132 -3.06150 1.06100 -3.13998 -1.02961 0.13222 -3.09591 -3.02365 0.03141 0.01458 3.09886 -3.11266 -0.02838 3.04651 -0.05972 -0.00928 -3.11551 3.09186 -0.05059 0.00457 -3.13789 -0.01742 -3.13756 3.09026 -0.02988 0.23151 2.35434 -1.88089 -2.87443 -0.75160 1.29635 0.01975 -3.12097 3.13997 -0.00074 1.13468 -3.05112 -0.94929 -1.98503 0.11236 2.21419 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000006 0.001798 0.000310 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.299614e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 15 15 16 16 16 17 17 18 19 19 19 20 20 20 6 6 7 7 8 11 26 12 13 9 10 21 15 22 23 16 24 25 12 13 14 18 17 19 27 28 29 30 31 32 18 20 33 34 35 36 37 38 39 1.2264 1.2251 1.2472 1.2393 1.4868 1.3585 1.0137 1.4745 1.4321 1.5329 1.5417 1.0901 1.5297 1.0939 1.0952 1.5302 1.0943 1.0948 1.4231 1.4309 1.3898 1.4037 1.4202 1.5025 1.0945 1.0934 1.0933 1.0933 1.094 1.0928 1.3766 1.5055 1.0809 1.0872 1.0913 1.095 1.0945 1.0907 1.0936 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 8 8 11 1 1 2 3 3 4 5 5 5 9 9 10 8 8 8 15 15 22 8 8 8 16 16 24 5 5 12 6 6 11 7 7 11 12 12 17 9 9 9 27 27 28 10 10 10 30 30 31 14 14 18 13 13 17 14 14 14 34 34 35 17 17 17 37 37 38 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 26 26 2 12 12 4 13 13 9 10 21 10 21 21 15 22 23 22 23 23 16 24 25 24 25 25 12 13 13 11 14 14 11 18 18 17 19 19 27 28 29 28 29 29 30 31 32 31 32 32 18 20 20 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 126.2658 112.1214 111.8627 123.9659 117.6166 118.4056 120.9837 119.6677 119.3484 107.6587 111.122 109.7873 113.2638 106.4862 108.3959 113.6882 107.003 109.5842 109.717 109.898 106.6805 114.8383 108.7056 107.141 109.2568 110.3023 106.231 123.082 123.5336 113.379 117.4476 116.4975 125.8824 121.9753 116.4432 121.5052 118.0741 122.9496 118.946 110.9638 110.6373 111.6162 107.9555 107.9059 107.6082 110.1925 111.4128 111.9487 107.5533 107.6607 107.89 118.5125 120.9294 120.5465 122.6146 117.9104 119.475 114.0241 109.8864 109.4382 108.1773 107.9693 107.1015 111.3373 110.5125 111.2139 108.1158 107.1374 108.3834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 11 11 11 26 26 26 8 8 26 26 1 1 2 2 3 3 4 4 5 5 5 10 10 10 21 21 21 5 5 5 9 9 9 21 21 21 8 8 8 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 5 5 13 13 5 5 12 12 6 6 11 11 7 7 11 11 12 12 19 19 12 12 12 17 17 17 14 14 20 20 14 14 14 18 18 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 9 10 21 9 10 21 12 13 12 13 11 14 11 14 11 18 11 18 15 22 23 15 22 23 15 22 23 16 24 25 16 24 25 16 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 6 14 6 14 7 18 7 18 17 19 17 19 17 33 17 33 18 20 18 20 34 35 36 34 35 36 13 33 13 33 37 38 39 37 38 174.8185 50.2542 -69.6481 31.995 -92.5693 147.5284 41.3238 -137.7681 -175.7737 5.1345 63.2041 -112.3076 -117.9999 66.4884 -13.6322 169.5008 166.2484 -10.6186 64.5207 -174.1865 -58.8853 -172.2147 -50.9218 64.3794 -53.1712 68.1216 -176.5772 58.0163 -64.6954 -179.1041 -63.3197 173.9686 59.5599 178.7424 56.0307 -58.378 56.284 176.0901 -64.1122 -63.4813 56.3247 176.1225 179.5187 -60.6753 59.1224 -178.0006 -58.6998 62.2163 -55.5858 63.715 -175.3689 60.8331 -179.8661 -58.9499 7.5857 -177.3732 -173.239 1.8021 0.8358 177.5454 -178.3352 -1.6256 174.5482 -3.4257 -0.5348 -178.5086 177.1417 -2.9089 0.2589 -179.7917 -0.9973 -179.7652 177.0597 -1.7082 13.2679 134.8981 -107.7619 -164.6891 -43.0589 74.2811 1.1333 -178.8154 179.9061 -0.0426 65.0366 -174.7934 -54.3677 -113.7063 6.4637 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0457711174 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 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2.552922 1.760537 1.771460 0.000000 C13H19N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 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0.4157227 0.3129083 0.2159359 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= 574 574 574 574 574 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 554 RedAO= T EigKep= 1.80D-06 NBF= 554 NBsUse= 550 1.00D-06 EigRej= 8.20D-07 NBFU= 550 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= 574 574 574 574 574 MxSgAt= 39 MxSgA2= 39. 1 1.39774462e+00 -9.58321106e-01 8.77107165e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009129109 0.012305698 -0.023823616 0.006893075 0.010697778 0.023178064 0.027665513 -0.003134991 -0.017364034 -0.020214542 -0.027867609 0.006490862 -0.000051376 -0.002032391 -0.004511151 -0.007817118 -0.012137098 0.001064381 -0.004526406 0.022737019 0.008106254 0.005046432 0.005060660 0.001584529 0.003644556 -0.001737664 0.000060272 -0.000458287 0.000826736 0.004239773 -0.000052101 0.001620892 0.000021003 -0.003814449 -0.004917139 0.001254549 -0.002273305 -0.000198519 -0.001078062 -0.000416959 0.004031343 0.002390840 0.001241571 0.001435614 -0.003361565 0.000111017 -0.004115492 0.000842453 -0.002218991 -0.001676789 0.000222502 -0.005095813 -0.002699186 0.000880253 -0.001769809 0.004128191 -0.000147697 -0.004272800 -0.001349780 0.000948014 -0.003021186 0.001434955 -0.000145550 0.000930082 0.000464002 0.001032449 -0.000685218 -0.001097599 -0.000036916 -0.001678538 0.000676871 -0.000571294 0.001399105 0.000796035 0.000173435 -0.000126043 -0.002538903 -0.000720958 -0.000281533 0.002073240 0.000670623 0.002110762 -0.000660777 -0.000983584 -0.001848977 -0.000717516 -0.000744919 -0.000064939 -0.000442478 0.002380297 -0.002170647 0.000064335 -0.001827076 0.001575425 -0.000239970 -0.000969116 0.001414778 -0.001289509 -0.000854507 0.003285505 0.000148256 -0.000691657 -0.001547793 -0.000044925 -0.000263653 0.000341343 -0.000522572 0.002173376 -0.000470379 0.001565801 -0.001124731 -0.000467752 -0.001731399 -0.000300126 0.000556684 0.001084882 0.001806284 0.027867609 0.006546760 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -972.121617538765 -972.121620604429 -0.000003065665 -972.121620605786 -0.000000001357 -972.121620641922 -0.000000036136 -972.121620644390 -0.000000002468 -972.121620645937 -0.000000001547 -972.121620645891 0.000000000046 -972.121620645963 -0.000000000073 -972.121620646038 -0.000000000075 -972.121620646 9 9.682056397392e+02 -5.667913740802e+03 2.027232231141e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323950790 LenY= 11323620740 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) PT52976.700S 2023-02-24T15:33:23.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.045232 0.023302 -0.152125 -0.107571 0.026336 -0.257371 -0.104968 -0.159883 -0.339942 -0.275509 0.069702 -0.096788 -0.435347 0.259884 -0.482679 -0.640933 0.624375 -0.362189 -0.739625 -0.330570 0.200167 0.173344 0.173688 0.161429 0.158280 0.355796 0.146909 0.154859 0.147934 0.155867 0.155961 0.156753 0.178387 0.174745 0.185386 0.220596 0.189694 0.166163 0.180711 -0.00000 -19.18925 -19.18821 -19.16979 -19.16592 -14.57695 -14.56291 -14.34408 -10.27076 -10.24809 -10.24669 -10.22747 -10.21221 -10.20110 -10.19968 -10.17372 -10.16557 -10.16455 -10.16399 -10.15200 -10.15135 -1.26405 -1.23940 -1.08893 -1.06286 -0.97060 -0.90016 -0.85400 -0.82322 -0.79492 -0.75718 -0.75076 -0.73182 -0.70371 -0.67940 -0.66452 -0.62574 -0.61348 -0.60774 -0.58759 -0.57878 -0.55588 -0.55071 -0.54729 -0.54369 -0.53125 -0.51927 -0.50589 -0.47636 -0.46407 -0.45168 -0.44741 -0.43778 -0.41959 -0.41282 -0.40731 -0.40475 -0.39941 -0.39361 -0.38428 -0.37871 -0.37424 -0.36191 -0.35105 -0.34764 -0.34506 -0.34070 -0.33986 -0.33766 -0.33400 -0.33238 -0.31866 -0.31140 -0.30326 -0.28198 -0.23079 -0.11281 -0.10967 -0.02608 -0.01535 0.00491 0.01605 0.02159 0.02473 0.03260 0.03610 0.04516 0.04580 0.05167 0.05414 0.05988 0.06011 0.06670 0.07103 0.07600 0.08089 0.08411 0.08762 0.09305 0.09772 0.09798 0.10400 0.10880 0.10914 0.11367 0.11742 0.12213 0.12554 0.12890 0.13380 0.13933 0.13954 0.14132 0.14563 0.14580 0.15193 0.15938 0.16085 0.16416 0.16516 0.17122 0.17870 0.18239 0.18371 0.18605 0.18948 0.19555 0.19637 0.20092 0.20156 0.20355 0.21036 0.21445 0.21499 0.21838 0.22338 0.22454 0.22642 0.23051 0.23122 0.23420 0.23725 0.24295 0.24651 0.24696 0.24806 0.25197 0.25417 0.25722 0.26134 0.26447 0.26703 0.26833 0.27138 0.27507 0.28048 0.28354 0.28886 0.29294 0.29368 0.29772 0.30433 0.31005 0.31226 0.31663 0.31853 0.32141 0.32743 0.33289 0.33646 0.34055 0.34580 0.34998 0.35958 0.36114 0.36898 0.36924 0.37059 0.37652 0.38599 0.38920 0.39397 0.39893 0.40393 0.40910 0.40918 0.42346 0.43008 0.43294 0.43963 0.44836 0.45342 0.45393 0.46097 0.46568 0.46747 0.47991 0.49834 0.51295 0.52300 0.52643 0.53079 0.53470 0.54111 0.54868 0.55142 0.57116 0.57285 0.57797 0.58362 0.59744 0.59930 0.60132 0.61796 0.62154 0.62914 0.62976 0.64997 0.65199 0.66328 0.66451 0.66759 0.67341 0.68069 0.68197 0.68798 0.69100 0.69361 0.69660 0.70426 0.70728 0.71675 0.72230 0.72651 0.73338 0.73964 0.74816 0.75198 0.75924 0.76593 0.77037 0.77908 0.78674 0.78794 0.79469 0.80797 0.81351 0.81831 0.83565 0.84340 0.86060 0.87225 0.87425 0.89226 0.89664 0.90391 0.91685 0.92539 0.92806 0.93796 0.95182 0.95630 0.97363 0.97456 0.98332 0.99399 1.00240 1.01456 1.03143 1.04084 1.04724 1.05312 1.06200 1.06460 1.08005 1.10258 1.10580 1.12624 1.13613 1.14513 1.15557 1.16525 1.17207 1.17460 1.18343 1.19722 1.20251 1.21306 1.21590 1.22766 1.22959 1.24623 1.25996 1.26965 1.28880 1.29091 1.30891 1.32491 1.34089 1.34804 1.35742 1.37528 1.38742 1.41742 1.43410 1.44199 1.45840 1.46336 1.48376 1.48833 1.49747 1.50158 1.50671 1.51496 1.52718 1.54064 1.55131 1.55738 1.56701 1.56985 1.57242 1.57687 1.58343 1.58530 1.59512 1.60207 1.60631 1.61399 1.62832 1.63024 1.63810 1.64355 1.64807 1.66141 1.66926 1.68171 1.68932 1.69767 1.69888 1.71513 1.71690 1.72353 1.72873 1.73557 1.74604 1.75300 1.76400 1.76922 1.78283 1.79081 1.79372 1.79822 1.80411 1.82196 1.82944 1.84159 1.84276 1.86178 1.86917 1.88441 1.89878 1.90012 1.91867 1.93536 1.93801 1.95481 1.96133 1.98287 2.02280 2.02704 2.03450 2.05447 2.05989 2.07645 2.08320 2.11158 2.11701 2.13377 2.13889 2.16036 2.16729 2.18397 2.20031 2.20678 2.21682 2.22504 2.24447 2.25322 2.26878 2.28129 2.28605 2.28944 2.29758 2.31426 2.33268 2.34428 2.35283 2.36161 2.38438 2.40281 2.42420 2.43231 2.44833 2.45119 2.47253 2.47535 2.48649 2.49833 2.51188 2.52396 2.52714 2.54078 2.55064 2.55760 2.57379 2.58291 2.59755 2.60336 2.60808 2.61684 2.62434 2.63502 2.64176 2.64715 2.65817 2.66773 2.68730 2.69694 2.70322 2.71801 2.72115 2.73259 2.75247 2.75993 2.77059 2.77344 2.78294 2.78900 2.79492 2.80420 2.81260 2.82289 2.83466 2.83944 2.85183 2.85598 2.86910 2.88382 2.89034 2.89497 2.91097 2.92729 2.93303 2.94736 2.96263 2.97732 2.99120 3.00690 3.03304 3.04252 3.05261 3.08048 3.10523 3.13683 3.14401 3.16838 3.17134 3.17467 3.18986 3.22106 3.26436 3.27017 3.31278 3.32224 3.33463 3.34547 3.35490 3.39135 3.39628 3.42341 3.45241 3.49403 3.56120 3.56590 3.58735 3.61504 3.67462 3.70876 3.73373 3.78112 3.78326 3.80931 3.81661 3.81908 3.82911 3.83477 3.83797 3.84592 3.85260 3.85996 3.86812 3.88832 3.94089 4.00207 4.04144 4.08226 4.14642 4.17780 4.27031 4.27762 4.36865 4.37966 4.51269 4.52878 4.68658 4.74364 4.81803 4.85419 5.00624 5.04329 5.06107 5.07625 5.08631 5.10070 5.13090 5.19724 5.24230 5.68573 5.75678 6.22140 6.23177 23.56311 23.83437 23.86141 23.90359 23.91115 23.92245 23.94183 23.96561 23.99585 24.00869 24.01333 24.05327 24.15129 35.38218 35.40717 35.68936 49.88682 49.89252 49.96946 49.98879 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.036129 0.019451 -0.167815 -0.119101 0.003320 -0.256394 -0.124534 -0.162255 -0.334475 -0.262697 0.137120 -0.196486 -0.421691 0.198860 -0.479738 -0.666318 0.694594 -0.310510 -0.710776 -0.346113 0.207742 0.173212 0.174842 0.162561 0.159429 0.370947 0.148877 0.156488 0.148422 0.157619 0.151301 0.158560 0.181644 0.170354 0.189790 0.220582 0.188958 0.168745 0.179352 -0.00000 1.44760912e+00 -1.25103313e+00 9.46584803e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6795 -3.1798 2.4060 5.4257 -91.7146 -154.2065 -124.5995 -4.3271 -3.6056 -0.3514 31.7923 -30.6997 -1.0927 -4.3271 -3.6056 -0.3514 47.5301 -70.6425 5.6050 17.5798 -20.1888 6.2326 1.9999 7.0428 7.9673 0.8723 -3605.7332 -2956.2102 -833.8178 -21.7879 -2.7733 -53.3370 25.1199 -5.7127 -23.8170 -1022.1770 -806.9733 -565.8433 -9.1216 -18.2941 -6.4934 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -972.1216206 4.069E-9 1.225E-5 21.5556337,-19.6179491,-1.9376846,-9.7006601,-4.2967231,-4.3086558 C01 [X(C13H19N3O4)] -1.041864 1.0582964 1.5333646 0.000002871 0.000004526 0.000000265 0.000005227 0.000003173 0.000019454 -0.000003834 0.000006553 -0.000002362 0.000000856 0.000014076 -0.000010909 0.000030858 0.000001121 -0.000002572 0.000021176 0.000007806 -0.000004920 0.000006966 -0.000052311 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-0.000003500 0.000005506 0.000002029 0.000000035 0.000004774 0.000000285 -0.000003990 0.000003260 0.000001321 0.000004646 0.000002737 -0.000000875 0.000003680 -0.000005456 0.000001141 -0.000000133 0.000001023 262.15679999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5432,2.7778,-.7823;.5162,2.7058,1.3805;.3864,-2.54,-1.7214;-1.4678,-3.3825,-.9901;1.1914,-.1889,-.7894;.2053,2.2665,.28;-.6962,-2.4206,-1.1138;2.3754,.2991,-.0341;3.6287,-.14,-.7998;2.3475,-.1987,1.4248;-.1061,-.0952,-.3979;-.6491,1.0662,.2197;-1.0553,-1.1554,-.547;-1.9499,1.2069,.6885;3.76,.5005,-2.1827;2.302,-1.7198,1.5842;-2.8371,.1081,.538;-2.3736,-1.0307,-.0811;-2.4644,2.4781,1.3024;-4.2615,.1923,1.018;2.3841,1.3892,-.0256;4.4912,.1313,-.184;3.6391,-1.2313,-.8919;1.4831,.2432,1.9299;3.2337,.2091,1.9218;1.3785,-1.0614,-1.2704;3.743,1.5926,-2.1117;4.7018,.2081,-2.6551;2.9476,.1942,-2.8472;2.2487,-1.9869,2.643;1.4236,-2.147,1.0915;3.1891,-2.2011,1.1652;-3.0412,-1.8692,-.2211;-1.8187,3.3386,1.145;-3.45,2.7135,.8974;-2.5846,2.3389,2.3818;-4.8283,.9397,.4539;-4.7612,-.7703,.9027;-4.3076,.4808,2.0719; Gaussian 16 GINC-GARGANTILLA APULGAR Optimization pendimethalin CONF22 water EM64L-G16RevC.01 111 C1[X(C13H19N3O4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5432,2.7778,-.7823;.5162,2.7058,1.3805;.3864,-2.54,-1.7214;-1.4678,-3.3825,-.9901;1.1914,-.1889,-.7894;.2053,2.2665,.28;-.6962,-2.4206,-1.1138;2.3754,.2991,-.0341;3.6287,-.14,-.7998;2.3475,-.1987,1.4248;-.1061,-.0952,-.3979;-.6491,1.0662,.2197;-1.0553,-1.1554,-.547;-1.9499,1.2069,.6885;3.76,.5005,-2.1827;2.302,-1.7198,1.5842;-2.8371,.1081,.538;-2.3736,-1.0307,-.0811;-2.4644,2.4781,1.3024;-4.2615,.1923,1.018;2.3841,1.3892,-.0256;4.4912,.1313,-.184;3.6391,-1.2312,-.8919;1.4831,.2432,1.9299;3.2337,.2091,1.9218;1.3785,-1.0614,-1.2704;3.743,1.5926,-2.1117;4.7018,.2081,-2.6551;2.9476,.1942,-2.8472;2.2487,-1.9869,2.643;1.4236,-2.147,1.0915;3.1891,-2.2011,1.1652;-3.0412,-1.8692,-.2211;-1.8187,3.3386,1.145;-3.45,2.7135,.8974;-2.5846,2.3389,2.3818;-4.8283,.9397,.4539;-4.7612,-.7703,.9027;-4.3076,.4808,2.0719; Optimization pendimethalin CONF22 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/3_herbicides/pendimethalin/gaussian/water/CONF22/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 15 15 16 16 16 17 17 18 19 19 19 20 20 20 6 6 7 7 8 11 26 12 13 9 10 21 15 22 23 16 24 25 12 13 14 18 17 19 27 28 29 30 31 32 18 20 33 34 35 36 37 38 39 1.2264 1.2251 1.2472 1.2393 1.4868 1.3585 1.0137 1.4745 1.4321 1.5329 1.5417 1.0901 1.5297 1.0939 1.0952 1.5302 1.0943 1.0948 1.4231 1.4309 1.3898 1.4037 1.4202 1.5025 1.0945 1.0934 1.0933 1.0933 1.094 1.0928 1.3766 1.5055 1.0809 1.0872 1.0913 1.095 1.0945 1.0907 1.0936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 8 8 11 1 1 2 3 3 4 5 5 5 9 9 10 8 8 8 15 15 22 8 8 8 16 16 24 5 5 12 6 6 11 7 7 11 12 12 17 9 9 9 27 27 28 10 10 10 30 30 31 14 14 18 13 13 17 14 14 14 34 34 35 17 17 17 37 37 38 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 26 26 2 12 12 4 13 13 9 10 21 10 21 21 15 22 23 22 23 23 16 24 25 24 25 25 12 13 13 11 14 14 11 18 18 17 19 19 27 28 29 28 29 29 30 31 32 31 32 32 18 20 20 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 126.2658 112.1214 111.8627 123.9659 117.6166 118.4056 120.9837 119.6677 119.3484 107.6587 111.122 109.7873 113.2638 106.4862 108.3959 113.6882 107.003 109.5842 109.717 109.898 106.6805 114.8383 108.7056 107.141 109.2568 110.3023 106.231 123.082 123.5336 113.379 117.4476 116.4975 125.8824 121.9753 116.4432 121.5052 118.0741 122.9496 118.946 110.9638 110.6373 111.6162 107.9555 107.9059 107.6082 110.1925 111.4128 111.9487 107.5533 107.6607 107.89 118.5125 120.9294 120.5465 122.6146 117.9104 119.475 114.0241 109.8864 109.4382 108.1773 107.9693 107.1015 111.3373 110.5125 111.2139 108.1158 107.1374 108.3834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 11 11 11 26 26 26 8 8 26 26 1 1 2 2 3 3 4 4 5 5 5 10 10 10 21 21 21 5 5 5 9 9 9 21 21 21 8 8 8 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 5 5 13 13 5 5 12 12 6 6 11 11 7 7 11 11 12 12 19 19 12 12 12 17 17 17 14 14 20 20 14 14 14 18 18 18 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 9 10 21 9 10 21 12 13 12 13 11 14 11 14 11 18 11 18 15 22 23 15 22 23 15 22 23 16 24 25 16 24 25 16 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 6 14 6 14 7 18 7 18 17 19 17 19 17 33 17 33 18 20 18 20 34 35 36 34 35 36 13 33 13 33 37 38 39 37 38 39 174.8185 50.2542 -69.6481 31.995 -92.5693 147.5284 41.3238 -137.7681 -175.7737 5.1345 63.2041 -112.3076 -117.9999 66.4884 -13.6322 169.5008 166.2484 -10.6186 64.5207 -174.1865 -58.8853 -172.2147 -50.9218 64.3794 -53.1712 68.1216 -176.5772 58.0163 -64.6954 -179.1041 -63.3197 173.9686 59.5599 178.7424 56.0307 -58.378 56.284 176.0901 -64.1122 -63.4813 56.3247 176.1225 179.5187 -60.6753 59.1224 -178.0006 -58.6998 62.2163 -55.5858 63.715 -175.3689 60.8331 -179.8661 -58.9499 7.5857 -177.3732 -173.239 1.8021 0.8358 177.5454 -178.3352 -1.6256 174.5482 -3.4257 -0.5348 -178.5086 177.1417 -2.9089 0.2589 -179.7917 -0.9973 -179.7652 177.0597 -1.7082 13.2679 134.8981 -107.7619 -164.6891 -43.0589 74.2811 1.1333 -178.8154 179.9061 -0.0426 65.0366 -174.7934 -54.3677 -113.7063 6.4637 126.8894 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00065 0.00188 0.00210 0.00278 0.00356 0.00402 0.00549 0.00582 0.00755 0.01022 0.01328 0.01506 0.01551 0.01736 0.01747 0.01841 0.02375 0.02594 0.03010 0.03230 0.03704 0.03812 0.03841 0.04041 0.04315 0.04495 0.04503 0.04514 0.04661 0.05262 0.05583 0.05624 0.05722 0.05794 0.05815 0.07235 0.07386 0.10470 0.10625 0.10717 0.11067 0.11999 0.12039 0.12047 0.12089 0.12337 0.12853 0.14066 0.14279 0.14688 0.14710 0.15359 0.15835 0.16040 0.16112 0.16647 0.17474 0.18216 0.18959 0.19207 0.19498 0.20749 0.21146 0.21338 0.21997 0.22125 0.22780 0.23411 0.23735 0.26887 0.27369 0.28232 0.28961 0.30397 0.31119 0.31449 0.32052 0.32727 0.32799 0.32964 0.32988 0.33015 0.33220 0.33297 0.33317 0.33502 0.33582 0.33611 0.33959 0.34165 0.34217 0.34347 0.34414 0.34800 0.35116 0.36355 0.36373 0.36437 0.39590 0.41396 0.45229 0.45490 0.47375 0.48711 0.50777 0.53199 0.54455 0.64914 0.67912 0.76308 0.90696 Angle between quadratic step and forces= 77.86 degrees. 1 2 0.00039575 0.00000014 0.00000013 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.31765 2.31504 2.35693 2.34194 2.80959 2.56721 1.91552 2.78649 2.70630 2.89675 2.91347 2.06007 2.89077 2.06724 2.06954 2.89162 2.06793 2.06886 2.68919 2.70396 2.62640 2.65266 2.68384 2.83937 2.06837 2.06630 2.06595 2.06602 2.06740 2.06511 2.60133 2.84502 2.04268 2.05460 2.06224 2.06919 2.06835 2.06112 2.06670 2.20375 1.95689 1.95237 2.16361 2.05280 2.06657 2.11156 2.08860 2.08302 1.87900 1.93945 1.91615 1.97683 1.85853 1.89187 1.98423 1.86756 1.91260 1.91492 1.91808 1.86193 2.00431 1.89727 1.86996 1.90689 1.92514 1.85408 2.14819 2.15607 1.97884 2.04985 2.03327 2.19706 2.12887 2.03232 2.12067 2.06078 2.14588 2.07600 1.93668 1.93099 1.94807 1.88418 1.88331 1.87812 1.92322 1.94452 1.95387 1.87716 1.87903 1.88304 2.06843 2.11062 2.10393 2.14003 2.05792 2.08523 1.99010 1.91788 1.91006 1.88805 1.88442 1.86927 1.94320 1.92881 1.94105 1.88698 1.86990 1.89165 3.05116 0.87710 -1.21559 0.55842 -1.61564 2.57486 0.72124 -2.40451 -3.06783 0.08961 1.10312 -1.96014 -2.05949 1.16044 -0.23793 2.95835 2.90158 -0.18533 1.12610 -3.04013 -1.02774 -3.00571 -0.88875 1.12363 -0.92801 1.18895 -3.08185 1.01258 -1.12915 -3.12596 -1.10514 3.03632 1.03952 3.11964 0.97792 -1.01889 0.98234 3.07335 -1.11897 -1.10796 0.98305 3.07392 3.13319 -1.05898 1.03188 -3.10670 -1.02451 1.08588 -0.97016 1.11204 -3.06076 1.06174 -3.13925 -1.02887 0.13240 -3.09575 -3.02359 0.03145 0.01459 3.09875 -3.11254 -0.02837 3.04644 -0.05979 -0.00933 -3.11556 3.09171 -0.05077 0.00452 -3.13796 -0.01741 -3.13750 3.09028 -0.02981 0.23157 2.35442 -1.88080 -2.87437 -0.75152 1.29645 0.01978 -3.12092 3.13995 -0.00074 1.13510 -3.05072 -0.94890 -1.98455 0.11281 2.21464 0.00001 0.00002 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-3.14012 -1.02975 0.13235 -3.09575 -3.02355 0.03154 0.01445 3.09873 -3.11277 -0.02848 3.04647 -0.05982 -0.00935 -3.11563 3.09190 -0.05055 0.00460 -3.13785 -0.01744 -3.13763 3.09030 -0.02989 0.23147 2.35433 -1.88092 -2.87452 -0.75167 1.29627 0.01978 -3.12095 3.14005 -0.00068 1.13443 -3.05135 -0.94952 -1.98532 0.11209 2.21391 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000006 0.001910 0.000396 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.170493e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 574 A 554 A 554 872 574 75 75 1700.3833653065 39 39 39 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 -0.0460917455 PCM SMD-Coulomb. 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6.331595 7.793589 6.744080 5.436686 6.948737 4.613749 7.847505 8.378074 6.857098 6.016618 4.661979 6.391314 0.000000 3.099610 2.430524 6.901894 7.060831 5.024513 2.448310 6.287343 5.312167 6.749566 5.472388 4.135715 2.718044 4.862278 2.184000 7.088695 6.539139 3.441188 4.571856 1.087248 3.985342 4.778506 7.201886 7.404002 4.593366 5.993593 5.951075 6.677305 8.170478 6.967213 6.866417 6.372300 7.467728 5.521061 0.000000 4.332604 3.995531 7.012535 6.682352 5.728199 3.733975 6.163430 6.374382 7.818655 6.509209 4.555044 3.319344 4.773865 2.136353 8.146690 7.294660 2.700597 4.016889 1.091289 2.651360 6.053359 8.420217 8.307709 5.612828 7.210620 6.501025 7.877207 9.238448 7.829348 7.590508 6.885771 8.264620 4.734965 1.764454 0.000000 4.470718 3.279031 7.033226 6.734359 5.541161 3.493756 6.199835 5.882084 7.407576 5.628518 4.449084 3.168669 4.809020 2.133442 8.029178 6.402197 2.905139 4.179053 1.094969 3.046325 5.602298 7.843676 7.886497 4.598054 6.212855 6.372265 7.796555 9.110495 7.908664 6.491591 6.152477 7.444987 4.969088 1.765113 1.758591 0.000000 5.810356 5.704555 6.635759 5.662114 6.249533 5.208489 5.551882 7.248605 8.617354 7.330128 4.908768 4.187698 4.430231 2.900312 8.994639 7.693663 2.159568 3.192860 2.945355 1.094525 7.242344 9.376243 8.844261 6.518999 8.227044 6.745478 8.970842 10.051043 8.480466 7.964985 7.001439 8.640055 3.396976 3.910319 2.289778 3.272470 0.000000 6.600408 6.337443 6.042828 4.610084 6.215724 5.854620 4.828440 7.276871 8.584096 7.150758 4.880355 4.555108 3.997979 3.443660 9.151274 7.159304 2.146397 2.595495 3.998465 1.090698 7.522059 9.359558 8.602223 6.408864 8.118875 6.519416 9.326937 10.156927 8.626619 7.324452 6.338973 8.082371 2.330056 5.059705 3.722441 4.073424 1.769181 0.000000 6.078904 5.357051 6.748936 5.689090 6.234983 5.173599 5.622183 7.009371 8.462696 6.720944 4.907612 4.142236 4.484794 2.828394 9.120757 6.983428 2.157371 3.265054 2.824701 1.093649 7.071373 9.090134 8.652477 5.797324 7.547683 6.773524 9.140606 10.177795 8.770292 7.028583 6.380680 8.013537 3.519150 3.901391 2.664541 2.552922 1.760537 1.771460 0.000000 C13H19N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3419,-2.4747,-1.4384;.1289,-2.993,.6094;-.9604,2.848,-.7517;.9036,3.7512,-.1252;-1.2939,.2328,-.446;.1534,-2.2248,-.3446;.2318,2.7466,-.3996;-2.2339,-.6305,.3166;-3.6596,-.2109,-.0592;-1.9555,-.5528,1.831;.0592,.25,-.3254;.8416,-.9304,-.1854;.836,1.4515,-.3075;2.219,-.9783,-.0068;-4.0072,-.4617,-1.5276;-2.0423,.8529,2.4292;2.9311,.2499,.0318;2.2281,1.4224,-.1298;2.9848,-2.2665,.1015;4.425,.2728,.2168;-2.1228,-1.6675,-.0009;-4.3397,-.7779,.5831;-3.8068,.8469,.1833;-.962,-.9677,2.0269;-2.6687,-1.2206,2.3249;-1.6705,1.1604,-.6043;-3.8578,-1.5134,-1.7913;-5.0529,-.21,-1.7246;-3.3897,.1436,-2.1967;-1.7979,.8254,3.4945;-1.3377,1.5366,1.9465;-3.0441,1.2779,2.3298;2.757,2.365,-.1224;2.4173,-3.1451,-.1953;3.8835,-2.2172,-.5156;3.3123,-2.4098,1.1365;4.9387,-.1884,-.6325;4.7825,1.2987,.313;4.7214,-.2811,1.1121; 0.4157227 0.3129083 0.2159359 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 554 RedAO= T EigKep= 1.80D-06 NBF= 554 NBsUse= 550 1.00D-06 EigRej= 8.20D-07 NBFU= 550 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= 574 574 574 574 574 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -972.121620645946 -972.121620646 1 9.682056387269e+02 -5.667913741301e+03 2.027232232653e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323950790 LenY= 11323620740 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12078 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.56D-14 1.00D-09 XBig12= 3.99D+02 1.35D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.56D-14 1.00D-09 XBig12= 7.53D+01 2.09D+00. 117 vectors produced by pass 2 Test12= 3.56D-14 1.00D-09 XBig12= 5.61D-01 1.10D-01. 117 vectors produced by pass 3 Test12= 3.56D-14 1.00D-09 XBig12= 2.48D-03 6.27D-03. 117 vectors produced by pass 4 Test12= 3.56D-14 1.00D-09 XBig12= 6.26D-06 2.07D-04. 101 vectors produced by pass 5 Test12= 3.56D-14 1.00D-09 XBig12= 1.06D-08 7.23D-06. 38 vectors produced by pass 6 Test12= 3.56D-14 1.00D-09 XBig12= 1.42D-11 2.85D-07. 3 vectors produced by pass 7 Test12= 3.56D-14 1.00D-09 XBig12= 1.84D-14 9.84D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 727 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 316.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 349.740 -0.519 380.052 22.542 -12.344 220.962 361.378 3.137 392.338 33.469 -14.815 241.932 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT31530.400S 2023-02-24T16:39:10.000 -19.18925 -19.18821 -19.16979 -19.16592 -14.57695 -14.56291 -14.34408 -10.27076 -10.24809 -10.24669 -10.22747 -10.21221 -10.20110 -10.19968 -10.17372 -10.16557 -10.16455 -10.16399 -10.15200 -10.15135 -1.26405 -1.23940 -1.08893 -1.06286 -0.97060 -0.90016 -0.85400 -0.82322 -0.79492 -0.75718 -0.75076 -0.73182 -0.70371 -0.67940 -0.66452 -0.62574 -0.61348 -0.60774 -0.58759 -0.57878 -0.55588 -0.55071 -0.54729 -0.54369 -0.53125 -0.51927 -0.50589 -0.47636 -0.46407 -0.45168 -0.44741 -0.43778 -0.41959 -0.41282 -0.40731 -0.40475 -0.39941 -0.39361 -0.38428 -0.37871 -0.37424 -0.36191 -0.35105 -0.34764 -0.34506 -0.34070 -0.33986 -0.33766 -0.33400 -0.33238 -0.31866 -0.31140 -0.30326 -0.28198 -0.23079 -0.11281 -0.10967 -0.02608 -0.01535 0.00491 0.01605 0.02159 0.02473 0.03260 0.03610 0.04516 0.04580 0.05167 0.05414 0.05988 0.06011 0.06670 0.07103 0.07600 0.08089 0.08411 0.08762 0.09305 0.09772 0.09798 0.10400 0.10880 0.10914 0.11367 0.11742 0.12213 0.12554 0.12890 0.13380 0.13933 0.13954 0.14132 0.14563 0.14580 0.15193 0.15938 0.16085 0.16416 0.16516 0.17122 0.17870 0.18239 0.18371 0.18605 0.18948 0.19555 0.19637 0.20092 0.20156 0.20355 0.21036 0.21445 0.21499 0.21838 0.22338 0.22454 0.22642 0.23051 0.23122 0.23420 0.23725 0.24295 0.24651 0.24696 0.24806 0.25197 0.25417 0.25722 0.26134 0.26447 0.26703 0.26833 0.27138 0.27507 0.28048 0.28354 0.28886 0.29294 0.29368 0.29772 0.30433 0.31005 0.31226 0.31663 0.31853 0.32141 0.32743 0.33289 0.33646 0.34055 0.34580 0.34998 0.35958 0.36114 0.36898 0.36924 0.37059 0.37652 0.38599 0.38920 0.39397 0.39893 0.40393 0.40910 0.40918 0.42346 0.43008 0.43294 0.43963 0.44836 0.45342 0.45393 0.46097 0.46568 0.46747 0.47991 0.49834 0.51295 0.52300 0.52643 0.53079 0.53470 0.54111 0.54868 0.55142 0.57116 0.57285 0.57797 0.58362 0.59744 0.59930 0.60132 0.61796 0.62154 0.62914 0.62976 0.64997 0.65199 0.66328 0.66451 0.66759 0.67341 0.68069 0.68197 0.68798 0.69100 0.69361 0.69660 0.70426 0.70728 0.71675 0.72230 0.72651 0.73338 0.73964 0.74816 0.75198 0.75924 0.76593 0.77037 0.77908 0.78674 0.78794 0.79469 0.80797 0.81351 0.81831 0.83565 0.84340 0.86060 0.87225 0.87425 0.89226 0.89664 0.90391 0.91685 0.92539 0.92806 0.93796 0.95182 0.95630 0.97363 0.97456 0.98332 0.99399 1.00240 1.01456 1.03143 1.04084 1.04724 1.05312 1.06200 1.06460 1.08005 1.10258 1.10580 1.12624 1.13613 1.14513 1.15557 1.16525 1.17207 1.17460 1.18343 1.19722 1.20251 1.21306 1.21590 1.22766 1.22959 1.24623 1.25996 1.26965 1.28880 1.29091 1.30891 1.32491 1.34089 1.34804 1.35742 1.37528 1.38742 1.41742 1.43410 1.44199 1.45840 1.46336 1.48376 1.48833 1.49747 1.50158 1.50671 1.51496 1.52718 1.54064 1.55131 1.55738 1.56701 1.56985 1.57242 1.57687 1.58343 1.58530 1.59512 1.60207 1.60631 1.61399 1.62832 1.63024 1.63810 1.64355 1.64807 1.66141 1.66926 1.68171 1.68932 1.69767 1.69888 1.71513 1.71690 1.72353 1.72873 1.73557 1.74604 1.75300 1.76400 1.76922 1.78283 1.79081 1.79372 1.79822 1.80411 1.82196 1.82944 1.84159 1.84276 1.86178 1.86917 1.88441 1.89878 1.90012 1.91867 1.93536 1.93801 1.95481 1.96133 1.98287 2.02280 2.02704 2.03450 2.05447 2.05989 2.07645 2.08320 2.11158 2.11701 2.13377 2.13889 2.16036 2.16729 2.18397 2.20031 2.20678 2.21682 2.22504 2.24447 2.25322 2.26878 2.28129 2.28605 2.28944 2.29758 2.31426 2.33268 2.34428 2.35283 2.36161 2.38438 2.40281 2.42420 2.43231 2.44833 2.45119 2.47253 2.47535 2.48649 2.49833 2.51188 2.52396 2.52714 2.54078 2.55064 2.55760 2.57379 2.58291 2.59755 2.60336 2.60808 2.61684 2.62434 2.63502 2.64176 2.64715 2.65817 2.66773 2.68730 2.69694 2.70322 2.71801 2.72115 2.73259 2.75247 2.75993 2.77059 2.77344 2.78294 2.78900 2.79492 2.80420 2.81260 2.82289 2.83466 2.83944 2.85183 2.85598 2.86910 2.88382 2.89034 2.89497 2.91097 2.92729 2.93303 2.94736 2.96263 2.97732 2.99120 3.00690 3.03304 3.04252 3.05261 3.08048 3.10523 3.13683 3.14401 3.16838 3.17134 3.17467 3.18986 3.22106 3.26436 3.27017 3.31278 3.32224 3.33463 3.34547 3.35490 3.39135 3.39628 3.42341 3.45241 3.49403 3.56120 3.56590 3.58735 3.61504 3.67462 3.70876 3.73373 3.78112 3.78326 3.80931 3.81661 3.81908 3.82911 3.83477 3.83797 3.84592 3.85260 3.85996 3.86812 3.88832 3.94089 4.00207 4.04144 4.08226 4.14642 4.17780 4.27031 4.27762 4.36865 4.37966 4.51269 4.52878 4.68658 4.74364 4.81803 4.85419 5.00624 5.04329 5.06107 5.07625 5.08631 5.10070 5.13090 5.19724 5.24230 5.68573 5.75678 6.22140 6.23177 23.56311 23.83437 23.86141 23.90359 23.91115 23.92245 23.94183 23.96561 23.99585 24.00869 24.01333 24.05327 24.15129 35.38218 35.40717 35.68936 49.88682 49.89252 49.96946 49.98879 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.036129 0.019451 -0.167814 -0.119101 0.003320 -0.256393 -0.124534 -0.162255 -0.334475 -0.262697 0.137120 -0.196486 -0.421691 0.198860 -0.479738 -0.666318 0.694594 -0.310510 -0.710776 -0.346113 0.207742 0.173212 0.174842 0.162561 0.159429 0.370947 0.148877 0.156488 0.148422 0.157619 0.151301 0.158560 0.181644 0.170354 0.189790 0.220582 0.188958 0.168745 0.179352 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N N C C C C C C C C C C C C C 0.036129 0.019451 -0.167814 -0.119101 0.374267 -0.256393 -0.124534 0.045488 0.013579 0.059293 0.137120 -0.196486 -0.421691 0.198860 -0.025950 -0.198838 0.694594 -0.128866 -0.130050 0.190942 -0.00000 1.44760754e+00 -1.25103366e+00 9.46584403e-01 3.49739673e+02 -5.18612577e-01 3.80052175e+02 2.25421664e+01 -1.23442094e+01 2.20962409e+02 -12.6533 -0.0006 0.0003 0.0007 5.5059 8.4150 35.3067 35.7347 54.7509 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.2581 35.5848 54.6514 74.8355 87.9105 90.3351 98.2868 109.0568 113.1374 132.6189 158.5023 171.8026 202.1597 208.2985 227.7903 236.8495 245.7138 263.8208 309.8887 320.9474 347.8913 358.8776 374.4613 395.0079 407.9266 410.8957 438.1000 460.1449 537.0701 560.2749 597.5310 623.6319 656.5599 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Gaussian 16 24-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H19N3O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 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oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/pendimethalin/gaussian/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pendimethalin CONF22 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 574 A 554 A 554 872 574 75 75 1700.3833653066 39 39 39 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 -0.0460917455 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.164215 0.000000 5.402306 6.095651 0.000000 6.483585 6.828193 2.164000 0.000000 3.036672 3.680210 2.654072 4.160658 0.000000 1.226447 1.225065 5.209630 6.026927 2.853919 0.000000 5.354408 5.828554 1.247234 1.239301 2.940931 4.972367 0.000000 3.171861 3.354128 3.855281 5.407277 1.486772 2.945926 4.242352 0.000000 4.246667 4.747634 4.137831 6.043574 2.437818 4.321638 4.899492 1.532896 0.000000 4.121401 3.433862 4.384765 5.524997 2.497897 3.460653 4.543776 1.541743 2.567803 0.000000 2.970363 3.375724 2.823344 3.607202 1.358508 2.476652 2.503723 2.538814 3.756616 3.058282 0.000000 2.314105 2.322440 4.224299 4.682448 2.445629 1.474546 3.733435 3.130582 4.560034 3.468673 1.423057 0.000000 4.252141 4.592822 2.318350 2.307933 2.457764 3.739308 1.432112 3.761424 4.799459 4.047500 1.430873 2.385053 0.000000 3.293419 2.967724 5.030379 4.910471 3.741682 2.436103 4.240123 4.478222 5.928727 4.580953 2.505034 1.389829 2.811964 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8.770292 7.028583 6.380680 8.013537 3.519150 3.901391 2.664541 2.552922 1.760537 1.771460 0.000000 C13H19N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 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0.4157227 0.3129083 0.2159359 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 554 RedAO= T EigKep= 1.80D-06 NBF= 554 NBsUse= 550 1.00D-06 EigRej= 8.20D-07 NBFU= 550 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= 574 574 574 574 574 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -972.121620645949 -972.121620646 1 9.682056391934e+02 -5.667913737848e+03 2.027232228733e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323950790 LenY= 11323620740 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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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.036129 0.019451 -0.167815 -0.119100 0.003320 -0.256394 -0.124534 -0.162255 -0.334475 -0.262697 0.137120 -0.196487 -0.421691 0.198860 -0.479738 -0.666318 0.694594 -0.310510 -0.710776 -0.346113 0.207742 0.173212 0.174842 0.162561 0.159429 0.370947 0.148877 0.156488 0.148422 0.157619 0.151301 0.158560 0.181644 0.170354 0.189790 0.220582 0.188958 0.168745 0.179352 -0.00000 3.6795 -3.1798 2.4060 5.4257 -91.7146 -154.2065 -124.5995 -4.3271 -3.6056 -0.3514 31.7923 -30.6996 -1.0927 -4.3271 -3.6056 -0.3514 47.5301 -70.6424 5.6050 17.5799 -20.1888 6.2326 1.9999 7.0428 7.9673 0.8723 -3605.7332 -2956.2097 -833.8178 -21.7879 -2.7733 -53.3367 25.1200 -5.7127 -23.8170 -1022.1769 -806.9733 -565.8433 -9.1216 -18.2942 -6.4934 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2023-02-24T00:00:00.000 0 Wavefunction pendimethalinCONF22 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-972.1216206 RMSD=9.699e-09 Dipole=-1.0418667,1.0582953,1.5333654 Quadrupole=21.5556352,-19.6179397,-1.9376956,-9.7006411,-4.2967182,-4.3086608 PG=C01 [X(C13H19N3O4)] 0 0.5432031282 2.7777737063 -0.78233177 0 0.5162040427 2.7058045207 1.3805172764 0 0.386406503 -2.5399773539 -1.7213987291 0 -1.4678363787 -3.382536181 -0.990117529 0 1.1913956991 -0.1889031417 -0.7894437361 0 0.2053304293 2.2664576885 0.2800100858 0 -0.6962493467 -2.4206476279 -1.1137728724 0 2.3753999307 0.2990750314 -0.0341281713 0 3.6287018311 -0.1400293922 -0.7997606194 0 2.3474828884 -0.1986521237 1.4247962376 0 -0.1060921429 -0.0951539399 -0.3979347966 0 -0.6491031822 1.0662122495 0.2196888457 0 -1.0552999262 -1.1554311853 -0.5469801881 0 -1.9498990804 1.2068679175 0.6884858239 0 3.7599763327 0.5005130194 -2.1827104803 0 2.3020173245 -1.7198237406 1.5842163436 0 -2.8370712551 0.1080836084 0.5379944657 0 -2.3735768256 -1.0306869082 -0.0811175393 0 -2.4643583894 2.4781088977 1.3023818183 0 -4.2615497046 0.1923021476 1.0179589493 0 2.3841285943 1.3891500593 -0.0256287552 0 4.4911955616 0.131298463 -0.1839793623 0 3.6390710123 -1.2312504385 -0.8919061099 0 1.4830646194 0.2431542369 1.9298520529 0 3.2336525074 0.2090637529 1.9218270977 0 1.3784581603 -1.0613745957 -1.2703718176 0 3.7429966893 1.5926064094 -2.1116594302 0 4.7017607073 0.2080500044 -2.6550608568 0 2.9476369124 0.1942346647 -2.847167062 0 2.2486643092 -1.9868744998 2.6430468694 0 1.4235598953 -2.1469774049 1.0915304132 0 3.1891435318 -2.2011360139 1.1651975755 0 -3.0411729339 -1.8692213349 -0.2211233411 0 -1.8186576856 3.3385828957 1.1450205325 0 -3.4500071947 2.7135278512 0.8974295494 0 -2.5845810575 2.3388897989 2.3817900654 0 -4.8283322073 0.9396705297 0.4538821805 0 -4.761239385 -0.7703219222 0.9026876154 0 -4.3076441578 0.4808252608 2.0718551845 Gaussian 16 24-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H19N3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 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oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/pendimethalin/gaussian/wat #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pendimethalin CONF22 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 574 A 554 A 554 872 574 75 75 1700.3833653066 39 39 39 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 -0.0460917455 PCM SMD-Coulomb. 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0.4157227 0.3129083 0.2159359 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 554 RedAO= T EigKep= 1.80D-06 NBF= 554 NBsUse= 550 1.00D-06 EigRej= 8.20D-07 NBFU= 550 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= 574 574 574 574 574 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -972.121620645950 -972.121620646 1 9.682056391935e+02 -5.667913737848e+03 2.027232228733e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323950790 LenY= 11323620740 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 2.4325 509.70 0.0248 0.000 75 76 0.49889 75 77 0.49380 -972.032228945 2 Singlet-A 2.8001 442.78 0.1186 0.000 75 76 -0.49421 75 77 0.49588 3 Singlet-A 3.5449 349.75 0.0208 0.000 68 76 0.10409 68 77 0.13191 74 76 0.36919 74 77 0.53298 4 Singlet-A 3.7300 332.39 0.0200 0.000 71 76 0.18629 71 77 -0.14051 72 76 0.33358 72 77 -0.26086 73 76 0.28662 73 77 -0.20318 74 76 -0.30049 74 77 0.19755 5 Singlet-A 4.1536 298.50 0.1890 0.000 71 76 0.10057 72 76 0.25423 72 77 -0.13945 73 77 -0.16543 74 76 0.45454 74 77 -0.35630 6 Singlet-A 4.2743 290.07 0.0071 0.000 65 77 -0.11940 66 76 0.14227 66 77 0.19918 70 76 0.18979 70 77 0.19660 72 77 -0.12958 73 76 0.35791 73 77 0.35148 74 76 0.15246 7 Singlet-A 4.4463 278.85 0.0073 0.000 65 76 -0.17052 65 77 -0.21517 67 76 0.21447 67 77 0.26738 68 76 0.21205 68 77 0.26563 71 76 -0.16753 71 77 -0.19435 72 76 0.16312 72 77 0.18778 74 76 -0.12896 74 77 -0.15965 8 Singlet-A 4.4927 275.97 0.0008 0.000 65 76 0.14507 66 76 -0.19077 66 77 0.10394 68 76 0.10883 69 76 -0.16320 69 77 0.12127 70 76 0.31584 70 77 -0.27623 71 76 -0.21085 71 77 0.15982 73 76 0.21506 73 77 -0.19485 9 Singlet-A 4.6094 268.98 0.0095 0.000 65 77 0.11683 66 77 -0.20212 69 76 0.13487 70 76 -0.24432 72 76 -0.22338 72 77 0.22796 73 76 0.45225 75 78 -0.14460 10 Singlet-A 4.6482 266.73 0.0082 0.000 65 76 0.12009 66 76 -0.18836 66 77 -0.11914 69 77 0.10472 70 77 -0.23097 72 76 0.21895 73 77 0.49790 75 78 0.11078 PT10687S 2023-02-24T17:02:04.000 -19.18925 -19.18821 -19.16979 -19.16592 -14.57695 -14.56291 -14.34408 -10.27076 -10.24809 -10.24669 -10.22747 -10.21221 -10.20110 -10.19968 -10.17372 -10.16557 -10.16455 -10.16399 -10.15200 -10.15135 -1.26405 -1.23940 -1.08893 -1.06286 -0.97060 -0.90016 -0.85400 -0.82322 -0.79492 -0.75718 -0.75076 -0.73182 -0.70371 -0.67940 -0.66452 -0.62574 -0.61348 -0.60774 -0.58759 -0.57878 -0.55588 -0.55071 -0.54729 -0.54369 -0.53125 -0.51927 -0.50589 -0.47636 -0.46407 -0.45168 -0.44741 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0.35958 0.36114 0.36898 0.36924 0.37059 0.37652 0.38599 0.38920 0.39397 0.39893 0.40393 0.40910 0.40918 0.42346 0.43008 0.43294 0.43963 0.44836 0.45342 0.45393 0.46097 0.46568 0.46747 0.47991 0.49834 0.51295 0.52300 0.52643 0.53079 0.53470 0.54111 0.54868 0.55142 0.57116 0.57285 0.57797 0.58362 0.59744 0.59930 0.60132 0.61796 0.62154 0.62914 0.62976 0.64997 0.65199 0.66328 0.66451 0.66759 0.67341 0.68069 0.68197 0.68798 0.69100 0.69361 0.69660 0.70426 0.70728 0.71675 0.72230 0.72651 0.73338 0.73964 0.74816 0.75198 0.75924 0.76593 0.77037 0.77908 0.78674 0.78794 0.79469 0.80797 0.81351 0.81831 0.83565 0.84340 0.86060 0.87225 0.87425 0.89226 0.89664 0.90391 0.91685 0.92539 0.92806 0.93796 0.95182 0.95630 0.97363 0.97456 0.98332 0.99399 1.00240 1.01456 1.03143 1.04084 1.04724 1.05312 1.06200 1.06460 1.08005 1.10258 1.10580 1.12624 1.13613 1.14513 1.15557 1.16525 1.17207 1.17460 1.18343 1.19722 1.20251 1.21306 1.21590 1.22766 1.22959 1.24623 1.25996 1.26965 1.28880 1.29091 1.30891 1.32491 1.34089 1.34804 1.35742 1.37528 1.38742 1.41742 1.43410 1.44199 1.45840 1.46336 1.48376 1.48833 1.49747 1.50158 1.50671 1.51496 1.52718 1.54064 1.55131 1.55738 1.56701 1.56985 1.57242 1.57687 1.58343 1.58530 1.59512 1.60207 1.60631 1.61399 1.62832 1.63024 1.63810 1.64355 1.64807 1.66141 1.66926 1.68171 1.68932 1.69767 1.69888 1.71513 1.71690 1.72353 1.72873 1.73557 1.74604 1.75300 1.76400 1.76922 1.78283 1.79081 1.79372 1.79822 1.80411 1.82196 1.82944 1.84159 1.84276 1.86178 1.86917 1.88441 1.89878 1.90012 1.91867 1.93536 1.93801 1.95481 1.96133 1.98287 2.02280 2.02704 2.03450 2.05447 2.05989 2.07645 2.08320 2.11158 2.11701 2.13377 2.13889 2.16036 2.16729 2.18397 2.20031 2.20678 2.21682 2.22504 2.24447 2.25322 2.26878 2.28129 2.28605 2.28944 2.29758 2.31426 2.33268 2.34428 2.35283 2.36161 2.38438 2.40281 2.42420 2.43231 2.44833 2.45119 2.47253 2.47535 2.48649 2.49833 2.51188 2.52396 2.52714 2.54078 2.55064 2.55760 2.57379 2.58291 2.59755 2.60336 2.60808 2.61684 2.62434 2.63502 2.64176 2.64715 2.65817 2.66773 2.68730 2.69694 2.70322 2.71801 2.72115 2.73259 2.75247 2.75993 2.77059 2.77344 2.78294 2.78900 2.79492 2.80420 2.81260 2.82289 2.83466 2.83944 2.85183 2.85598 2.86910 2.88382 2.89034 2.89497 2.91097 2.92729 2.93303 2.94736 2.96263 2.97732 2.99120 3.00690 3.03304 3.04252 3.05261 3.08048 3.10523 3.13683 3.14401 3.16838 3.17134 3.17467 3.18986 3.22106 3.26436 3.27017 3.31278 3.32224 3.33463 3.34547 3.35490 3.39135 3.39628 3.42341 3.45241 3.49403 3.56120 3.56590 3.58735 3.61504 3.67462 3.70876 3.73373 3.78112 3.78326 3.80931 3.81661 3.81908 3.82911 3.83477 3.83797 3.84592 3.85260 3.85996 3.86812 3.88832 3.94089 4.00207 4.04144 4.08226 4.14642 4.17780 4.27031 4.27762 4.36865 4.37966 4.51269 4.52878 4.68658 4.74364 4.81803 4.85419 5.00624 5.04329 5.06107 5.07625 5.08631 5.10070 5.13090 5.19724 5.24230 5.68573 5.75678 6.22140 6.23177 23.56311 23.83437 23.86141 23.90359 23.91115 23.92245 23.94183 23.96561 23.99585 24.00869 24.01333 24.05327 24.15129 35.38218 35.40717 35.68936 49.88682 49.89252 49.96946 49.98879 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.036129 0.019451 -0.167815 -0.119100 0.003320 -0.256394 -0.124534 -0.162255 -0.334475 -0.262697 0.137120 -0.196487 -0.421691 0.198860 -0.479738 -0.666318 0.694594 -0.310510 -0.710776 -0.346113 0.207742 0.173212 0.174842 0.162561 0.159429 0.370947 0.148877 0.156488 0.148422 0.157619 0.151301 0.158560 0.181644 0.170354 0.189790 0.220582 0.188958 0.168745 0.179352 -0.00000 3.6795 -3.1798 2.4060 5.4257 -91.7146 -154.2065 -124.5995 -4.3271 -3.6056 -0.3514 31.7923 -30.6996 -1.0927 -4.3271 -3.6056 -0.3514 47.5301 -70.6424 5.6050 17.5799 -20.1888 6.2326 1.9999 7.0428 7.9673 0.8723 -3605.7332 -2956.2097 -833.8178 -21.7879 -2.7733 -53.3367 25.1200 -5.7127 -23.8170 -1022.1769 -806.9733 -565.8433 -9.1216 -18.2942 -6.4934 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2023-02-24T00:00:00.000 0 Electronic spectrum pendimethalin CONF22 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-972.1216206 RMSD=9.481e-09 PG=C01 [X(C13H19N3O4)] 0 0.5432031282 2.7777737063 -0.78233177 0 0.5162040427 2.7058045207 1.3805172764 0 0.386406503 -2.5399773539 -1.7213987291 0 -1.4678363787 -3.382536181 -0.990117529 0 1.1913956991 -0.1889031417 -0.7894437361 0 0.2053304293 2.2664576885 0.2800100858 0 -0.6962493467 -2.4206476279 -1.1137728724 0 2.3753999307 0.2990750314 -0.0341281713 0 3.6287018311 -0.1400293922 -0.7997606194 0 2.3474828884 -0.1986521237 1.4247962376 0 -0.1060921429 -0.0951539399 -0.3979347966 0 -0.6491031822 1.0662122495 0.2196888457 0 -1.0552999262 -1.1554311853 -0.5469801881 0 -1.9498990804 1.2068679175 0.6884858239 0 3.7599763327 0.5005130194 -2.1827104803 0 2.3020173245 -1.7198237406 1.5842163436 0 -2.8370712551 0.1080836084 0.5379944657 0 -2.3735768256 -1.0306869082 -0.0811175393 0 -2.4643583894 2.4781088977 1.3023818183 0 -4.2615497046 0.1923021476 1.0179589493 0 2.3841285943 1.3891500593 -0.0256287552 0 4.4911955616 0.131298463 -0.1839793623 0 3.6390710123 -1.2312504385 -0.8919061099 0 1.4830646194 0.2431542369 1.9298520529 0 3.2336525074 0.2090637529 1.9218270977 0 1.3784581603 -1.0613745957 -1.2703718176 0 3.7429966893 1.5926064094 -2.1116594302 0 4.7017607073 0.2080500044 -2.6550608568 0 2.9476369124 0.1942346647 -2.847167062 0 2.2486643092 -1.9868744998 2.6430468694 0 1.4235598953 -2.1469774049 1.0915304132 0 3.1891435318 -2.2011360139 1.1651975755 0 -3.0411729339 -1.8692213349 -0.2211233411 0 -1.8186576856 3.3385828957 1.1450205325 0 -3.4500071947 2.7135278512 0.8974295494 0 -2.5845810575 2.3388897989 2.3817900654 0 -4.8283322073 0.9396705297 0.4538821805 0 -4.761239385 -0.7703219222 0.9026876154 0 -4.3076441578 0.4808252608 2.0718551845 Gaussian 16 24-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H19N3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5432,2.7778,-.7823;.5162,2.7058,1.3805;.3864,-2.54,-1.7214;-1.4678,-3.3825,-.9901;1.1914,-.1889,-.7894;.2053,2.2665,.28;-.6962,-2.4206,-1.1138;2.3754,.2991,-.0341;3.6287,-.14,-.7998;2.3475,-.1987,1.4248;-.1061,-.0952,-.3979;-.6491,1.0662,.2197;-1.0553,-1.1554,-.547;-1.9499,1.2069,.6885;3.76,.5005,-2.1827;2.302,-1.7198,1.5842;-2.8371,.1081,.538;-2.3736,-1.0307,-.0811;-2.4644,2.4781,1.3024;-4.2615,.1923,1.018;2.3841,1.3892,-.0256;4.4912,.1313,-.184;3.6391,-1.2312,-.8919;1.4831,.2432,1.9299;3.2337,.2091,1.9218;1.3785,-1.0614,-1.2704;3.743,1.5926,-2.1117;4.7018,.2081,-2.6551;2.9476,.1942,-2.8472;2.2487,-1.9869,2.643;1.4236,-2.147,1.0915;3.1891,-2.2011,1.1652;-3.0412,-1.8692,-.2211;-1.8187,3.3386,1.145;-3.45,2.7135,.8974;-2.5846,2.3389,2.3818;-4.8283,.9397,.4539;-4.7612,-.7703,.9027;-4.3076,.4808,2.0719; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/pendimethalin/gaussian/wat #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pendimethalin CONF22 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1071 A 951 A 951 1369 1071 75 75 1700.3833653066 39 39 39 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 -0.0460917455 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.164215 0.000000 5.402306 6.095651 0.000000 6.483585 6.828193 2.164000 0.000000 3.036672 3.680210 2.654072 4.160658 0.000000 1.226447 1.225065 5.209630 6.026927 2.853919 0.000000 5.354408 5.828554 1.247234 1.239301 2.940931 4.972367 0.000000 3.171861 3.354128 3.855281 5.407277 1.486772 2.945926 4.242352 0.000000 4.246667 4.747634 4.137831 6.043574 2.437818 4.321638 4.899492 1.532896 0.000000 4.121401 3.433862 4.384765 5.524997 2.497897 3.460653 4.543776 1.541743 2.567803 0.000000 2.970363 3.375724 2.823344 3.607202 1.358508 2.476652 2.503723 2.538814 3.756616 3.058282 0.000000 2.314105 2.322440 4.224299 4.682448 2.445629 1.474546 3.733435 3.130582 4.560034 3.468673 1.423057 0.000000 4.252141 4.592822 2.318350 2.307933 2.457764 3.739308 1.432112 3.761424 4.799459 4.047500 1.430873 2.385053 0.000000 3.293419 2.967724 5.030379 4.910471 3.741682 2.436103 4.240123 4.478222 5.928727 4.580953 2.505034 1.389829 2.811964 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8.770292 7.028583 6.380680 8.013537 3.519150 3.901391 2.664541 2.552922 1.760537 1.771460 0.000000 C13H19N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3419,-2.4747,-1.4384;.1289,-2.993,.6094;-.9604,2.848,-.7517;.9036,3.7512,-.1252;-1.2939,.2328,-.446;.1534,-2.2248,-.3446;.2318,2.7466,-.3996;-2.2339,-.6305,.3166;-3.6596,-.2109,-.0592;-1.9555,-.5528,1.831;.0592,.25,-.3254;.8416,-.9304,-.1854;.836,1.4515,-.3075;2.219,-.9783,-.0068;-4.0072,-.4617,-1.5276;-2.0423,.8529,2.4292;2.9311,.2499,.0318;2.2281,1.4224,-.1298;2.9848,-2.2665,.1015;4.425,.2728,.2168;-2.1228,-1.6675,-.0009;-4.3397,-.7779,.5831;-3.8068,.8469,.1833;-.962,-.9677,2.0269;-2.6687,-1.2206,2.3249;-1.6705,1.1604,-.6043;-3.8578,-1.5134,-1.7913;-5.0529,-.21,-1.7246;-3.3897,.1436,-2.1967;-1.7979,.8254,3.4945;-1.3377,1.5366,1.9465;-3.0441,1.2779,2.3298;2.757,2.365,-.1224;2.4173,-3.1451,-.1953;3.8835,-2.2172,-.5156;3.3123,-2.4098,1.1365;4.9387,-.1884,-.6325;4.7825,1.2987,.313;4.7214,-.2811,1.1121; 0.4157227 0.3129083 0.2159359 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= 951 RedAO= T EigKep= 1.19D-06 NBF= 951 NBsUse= 946 1.00D-06 EigRej= 5.67D-07 NBFU= 946 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= 1068 1068 1068 1068 1068 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -972.126572403696 -972.184824887039 -0.058252483343 -972.184577666660 0.000247220379 -972.185189109502 -0.000611442842 -972.185213557417 -0.000024447915 -972.185215767164 -0.000002209747 -972.185216017828 -0.000000250664 -972.185216096323 -0.000000078495 -972.185216107642 -0.000000011320 -972.185216107927 -0.000000000285 -972.185216108177 -0.000000000250 -972.185216108303 -0.000000000126 -972.185216108 12 9.678823394015e+02 -5.668074347424e+03 2.027652542639e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322308226 LenY= 11321160114 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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1.25797 1.26832 1.27089 1.27316 1.28255 1.29033 1.29237 1.29465 1.30248 1.31258 1.31491 1.32184 1.32517 1.32937 1.33508 1.33933 1.34910 1.35719 1.36217 1.36333 1.37018 1.37353 1.37495 1.38721 1.38801 1.39495 1.39961 1.40682 1.41297 1.42297 1.42481 1.43873 1.44508 1.44816 1.45230 1.45760 1.45986 1.46604 1.47806 1.48045 1.48717 1.48999 1.49300 1.49852 1.50044 1.50893 1.51059 1.51605 1.51929 1.52988 1.54685 1.54896 1.55119 1.56756 1.57244 1.57557 1.58184 1.58585 1.58726 1.59479 1.59788 1.60249 1.61325 1.61607 1.62558 1.62876 1.63952 1.64982 1.65628 1.66480 1.66709 1.67523 1.68104 1.68301 1.69380 1.70658 1.71507 1.72610 1.73660 1.74478 1.75655 1.75856 1.77074 1.77531 1.78774 1.79648 1.81435 1.82779 1.82811 1.84688 1.85534 1.86187 1.87559 1.88086 1.89904 1.90587 1.90813 1.91862 1.93261 1.93566 1.94721 1.95899 1.96400 1.98356 1.99488 2.00789 2.01218 2.02732 2.03206 2.05088 2.05815 2.07452 2.07836 2.08838 2.09617 2.10276 2.11244 2.12708 2.13687 2.14532 2.15482 2.16224 2.17017 2.18384 2.18662 2.19374 2.20755 2.21756 2.23164 2.24415 2.24950 2.26270 2.28271 2.28543 2.29668 2.30384 2.32137 2.35071 2.35201 2.36125 2.37442 2.38728 2.39364 2.39990 2.41642 2.42646 2.44457 2.46056 2.46876 2.47654 2.48719 2.50042 2.52278 2.54065 2.54645 2.55946 2.56827 2.59926 2.62428 2.64012 2.65360 2.66442 2.67279 2.68949 2.69672 2.70378 2.72019 2.73097 2.74508 2.76159 2.76451 2.77041 2.78375 2.79725 2.80809 2.82909 2.84595 2.85341 2.86237 2.86677 2.87780 2.88442 2.89510 2.89915 2.91160 2.91516 2.92347 2.92860 2.93649 2.95018 2.95668 2.96447 2.97243 2.98066 2.99100 3.00070 3.00575 3.01333 3.01666 3.03173 3.04366 3.04467 3.05186 3.06955 3.08423 3.08821 3.09573 3.10150 3.11569 3.12061 3.13980 3.14204 3.15541 3.15788 3.17538 3.18357 3.19720 3.20045 3.21370 3.21716 3.22028 3.22456 3.23409 3.24426 3.24510 3.25544 3.27418 3.27722 3.27905 3.29052 3.29736 3.30176 3.30643 3.31562 3.31740 3.31821 3.33552 3.34580 3.35027 3.35603 3.36796 3.37722 3.38158 3.39086 3.40327 3.41017 3.41148 3.42279 3.42768 3.43581 3.44912 3.46034 3.47299 3.47539 3.48809 3.49699 3.50136 3.50699 3.51548 3.53146 3.53854 3.54432 3.55369 3.55887 3.56843 3.57882 3.59415 3.59694 3.61064 3.61870 3.62325 3.63304 3.65403 3.65471 3.66255 3.66568 3.67436 3.69631 3.70952 3.71677 3.73263 3.73588 3.74906 3.75826 3.76824 3.78528 3.79256 3.81218 3.83730 3.84726 3.85557 3.87278 3.88674 3.89838 3.89893 3.90443 3.91645 3.92638 3.93361 3.94405 3.94826 3.95693 3.95844 3.97574 3.98576 4.00058 4.02244 4.03451 4.05065 4.05952 4.06940 4.08327 4.09724 4.09948 4.12386 4.13314 4.14654 4.15872 4.17128 4.18526 4.19863 4.20891 4.22287 4.23776 4.25094 4.25875 4.26856 4.28132 4.29957 4.30380 4.32393 4.33131 4.33572 4.34733 4.34945 4.36334 4.36590 4.36983 4.37567 4.37618 4.38307 4.39432 4.40073 4.40578 4.41505 4.42786 4.44205 4.44672 4.46118 4.47396 4.47756 4.48193 4.49190 4.49446 4.50450 4.50862 4.51630 4.53179 4.54476 4.55153 4.56736 4.56920 4.58145 4.59601 4.60403 4.61245 4.62218 4.63647 4.64277 4.64679 4.65625 4.67236 4.69030 4.70307 4.71462 4.72248 4.73134 4.74748 4.75221 4.77685 4.77852 4.78440 4.79941 4.81589 4.81938 4.82658 4.84758 4.86662 4.88210 4.91298 4.91823 4.94434 4.95466 4.97711 5.01245 5.02835 5.04037 5.04420 5.05101 5.05973 5.08667 5.09059 5.09814 5.10811 5.13544 5.14124 5.16259 5.18729 5.20315 5.22662 5.26973 5.28813 5.31959 5.34586 5.37395 5.38623 5.39637 5.44064 5.45783 5.46770 5.47508 5.49900 5.51500 5.52277 5.56048 5.58638 5.60001 5.61584 5.63222 5.64060 5.65614 5.68024 5.70094 5.71321 5.74193 5.75784 5.77248 5.78058 5.79513 5.80710 5.81467 5.82701 5.83632 5.84106 5.84896 5.86601 5.87302 5.88471 5.90505 5.91752 5.94718 6.02624 6.19937 6.23096 6.25454 6.28382 6.32761 6.35906 6.36839 6.44362 6.47267 6.51882 7.02590 7.06364 7.11969 7.13589 7.14098 7.16545 7.18386 7.20395 7.21980 7.23469 7.24302 7.25195 7.27812 7.31667 7.33012 7.34161 7.34967 7.35863 7.38359 7.38978 7.41448 7.44485 7.44882 7.47736 7.50028 7.52496 7.55989 7.56898 7.57684 7.59279 7.64089 7.66305 7.67551 7.68681 7.71905 7.74318 7.75071 7.77091 7.79842 7.81447 7.83178 7.86693 7.88916 7.90507 7.93850 7.96818 8.00277 8.01672 8.06883 8.08258 8.09417 8.10300 8.10855 8.12539 8.14960 8.21277 8.21561 8.28639 8.30064 8.32595 8.34510 8.35201 8.39718 8.43459 8.45842 8.49975 8.56076 8.65597 8.76881 8.78149 9.32507 10.36157 10.37787 10.38023 10.44381 10.48762 10.69392 10.76572 10.81889 10.89646 11.15905 11.16631 11.20998 11.28408 11.30243 11.48457 14.30469 14.32816 14.33988 14.34934 14.35509 14.36056 14.36166 14.41759 14.56440 14.58017 14.60515 14.60939 14.65261 14.66972 14.82824 14.85396 15.02001 15.02606 15.42870 15.46520 24.28237 24.30769 24.34660 24.45340 24.46564 24.48570 24.51725 24.53548 24.87583 24.99460 25.24465 25.40464 25.70657 36.08167 36.15354 36.17124 50.31770 50.36982 50.48931 50.49648 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.438506 -0.426315 -0.512351 -0.466143 -0.745670 0.035945 -0.111293 -0.136047 -0.018374 -0.080816 0.527721 -0.005995 0.568300 0.669060 -0.595033 -0.704349 0.787526 -0.573329 -0.642539 -0.555263 0.174260 0.139608 0.169782 0.167171 0.142924 0.402669 0.163513 0.150474 0.163480 0.147723 0.201559 0.164398 0.173355 0.168321 0.176793 0.194072 0.189632 0.151749 0.181988 -0.00000 3.5346 -3.1144 2.3379 5.2591 -91.9177 -152.9740 -124.0124 -4.3008 -3.4691 -0.4351 31.0503 -30.0059 -1.0444 -4.3008 -3.4691 -0.4351 45.3771 -68.0468 4.9087 17.0468 -19.4010 5.9419 2.1245 6.5634 7.7782 1.0155 -3615.9962 -2929.0609 -832.6504 -22.3207 -3.9176 -50.7166 23.1209 -5.4906 -23.6073 -1019.5462 -806.2263 -562.5090 -9.2430 -16.8339 -6.2347 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2023-02-24T00:00:00.000 0 Single Point pendimethalin CONF22 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-972.1852161 RMSD=7.608e-09 Dipole=-0.9951997,1.0357742,1.4892701 Quadrupole=21.0258705,-19.203795,-1.8220755,-9.5082817,-4.2278581,-4.1478555 PG=C01 [X(C13H19N3O4)] 0 0.5432031282 2.7777737063 -0.78233177 0 0.5162040427 2.7058045207 1.3805172764 0 0.386406503 -2.5399773539 -1.7213987291 0 -1.4678363787 -3.382536181 -0.990117529 0 1.1913956991 -0.1889031417 -0.7894437361 0 0.2053304293 2.2664576885 0.2800100858 0 -0.6962493467 -2.4206476279 -1.1137728724 0 2.3753999307 0.2990750314 -0.0341281713 0 3.6287018311 -0.1400293922 -0.7997606194 0 2.3474828884 -0.1986521237 1.4247962376 0 -0.1060921429 -0.0951539399 -0.3979347966 0 -0.6491031822 1.0662122495 0.2196888457 0 -1.0552999262 -1.1554311853 -0.5469801881 0 -1.9498990804 1.2068679175 0.6884858239 0 3.7599763327 0.5005130194 -2.1827104803 0 2.3020173245 -1.7198237406 1.5842163436 0 -2.8370712551 0.1080836084 0.5379944657 0 -2.3735768256 -1.0306869082 -0.0811175393 0 -2.4643583894 2.4781088977 1.3023818183 0 -4.2615497046 0.1923021476 1.0179589493 0 2.3841285943 1.3891500593 -0.0256287552 0 4.4911955616 0.131298463 -0.1839793623 0 3.6390710123 -1.2312504385 -0.8919061099 0 1.4830646194 0.2431542369 1.9298520529 0 3.2336525074 0.2090637529 1.9218270977 0 1.3784581603 -1.0613745957 -1.2703718176 0 3.7429966893 1.5926064094 -2.1116594302 0 4.7017607073 0.2080500044 -2.6550608568 0 2.9476369124 0.1942346647 -2.847167062 0 2.2486643092 -1.9868744998 2.6430468694 0 1.4235598953 -2.1469774049 1.0915304132 0 3.1891435318 -2.2011360139 1.1651975755 0 -3.0411729339 -1.8692213349 -0.2211233411 0 -1.8186576856 3.3385828957 1.1450205325 0 -3.4500071947 2.7135278512 0.8974295494 0 -2.5845810575 2.3388897989 2.3817900654 0 -4.8283322073 0.9396705297 0.4538821805 0 -4.761239385 -0.7703219222 0.9026876154 0 -4.3076441578 0.4808252608 2.0718551845