Gaussian 16 GINC-BELVIS9 APULGAR Optimization pyriminobac_methyl_Z CONF10 octanol EM64L-G16RevC.01 27-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 95 95 686 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C17H19N3O6)] C1[X(C17H19N3O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 342.19839999999976 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9501,-1.5191,-1.0966;-.7753,1.4155,.5113;-.2717,1.0837,-1.6415;-4.3579,1.9577,-.5599;2.3632,.4315,2.7798;4.9815,.493,-1.0536;-3.4054,.9981,-.6698;1.6167,-.5741,.8677;2.9457,-.5424,-1.0843;-2.4919,-.9957,.0746;-1.1942,-.7039,-.3628;-.2986,-1.749,-.5712;-2.842,-2.3197,.3282;-3.5193,.06,.1842;-.6508,-3.062,-.3174;-1.9295,-3.3424,.1345;-.7221,.6951,-.5939;-4.603,-.0365,1.2101;1.872,-.8449,-.39;2.5529,.1156,1.5109;3.8724,.142,-.4271;3.7329,.5179,.9039;-.3013,2.7588,.4402;-4.1311,2.9735,-1.5198;1.1549,.0242,3.4166;5.1286,.1572,-2.4302;-3.8455,-2.5599,.6539;.0709,-3.8524,-.4773;-2.2179,-4.3665,.3296;-5.5491,-.3383,.755;-4.7716,.9259,1.6933;-4.3572,-.7593,1.9842;4.4902,1.0837,1.427;-.9135,3.3614,-.2323;.7393,2.8006,.1175;-.3798,3.1568,1.4481;-4.9224,3.7076,-1.3791;-3.1647,3.4614,-1.371;-4.1824,2.5859,-2.5396;1.0491,-1.061,3.4274;.2787,.4642,2.9405;1.2267,.3867,4.439;4.349,.6113,-3.0426;6.0945,.5574,-2.728;5.1245,-.9217,-2.5875; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3967510/Gau-416.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3967510/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl_be #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyriminobac_methyl_Z CONF10 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 14 15 15 16 18 18 18 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 12 19 17 23 17 7 24 20 25 21 26 14 19 20 19 21 11 13 14 12 17 15 16 27 18 16 28 29 30 31 32 22 22 33 34 35 36 37 38 39 40 41 42 43 44 45 1.3741 1.343 1.3204 1.4262 1.2048 1.3566 1.4158 1.3213 1.4252 1.3213 1.4245 1.2737 1.3116 1.3289 1.3139 1.3262 1.4001 1.3928 1.4772 1.3921 1.4945 1.3829 1.3843 1.082 1.4954 1.3849 1.0822 1.0817 1.0924 1.09 1.0872 1.3866 1.3901 1.0804 1.0909 1.0903 1.0864 1.0885 1.0927 1.0922 1.0904 1.0899 1.0871 1.0905 1.0871 1.0903 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 12 17 7 20 21 4 19 19 11 11 13 10 10 12 1 1 11 10 10 16 7 7 10 12 12 16 13 13 15 2 2 3 14 14 14 30 30 31 1 1 8 5 5 8 6 6 9 20 20 21 2 2 2 34 34 35 4 4 4 37 37 38 5 5 5 40 40 41 6 6 6 43 43 44 1 2 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 19 23 24 25 26 14 20 21 13 14 14 12 17 17 11 15 15 16 27 27 10 18 18 16 28 28 15 29 29 3 11 11 30 31 32 31 32 32 8 9 9 8 22 22 9 22 22 21 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 120.437 117.3062 109.8826 118.8491 118.835 113.8221 115.7331 115.3396 119.2105 121.2566 119.4035 119.1173 122.4252 118.4491 121.0865 117.414 121.4327 120.7359 119.9358 119.306 114.4809 124.9109 120.5879 119.16 119.7745 121.0651 120.315 119.9007 119.7828 124.5392 111.6268 123.6795 111.0859 111.0573 111.5635 107.1298 107.9857 107.8311 118.331 113.4844 128.1841 119.1921 118.2478 122.5597 119.2513 117.8014 122.947 115.2224 122.4426 122.335 111.3755 111.5909 105.9447 109.3892 109.2137 109.2363 106.247 111.6981 111.7726 108.9173 109.017 109.0907 111.7808 111.7755 105.6044 109.1504 109.2045 109.2264 111.757 105.6477 111.8586 109.1502 109.1697 109.1535 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 12 12 23 23 17 17 17 24 7 7 7 25 25 20 20 20 26 26 21 21 21 4 4 20 20 19 19 21 21 19 19 13 13 14 14 11 11 14 14 11 11 13 13 10 10 17 17 10 10 12 12 1 1 11 11 10 10 27 27 7 7 7 10 10 10 12 12 28 28 5 5 8 8 6 6 9 9 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 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 15 15 15 15 20 20 20 20 21 21 21 21 12 12 19 19 17 17 23 23 23 7 24 24 24 20 20 25 25 25 21 21 26 26 26 14 14 19 19 20 20 19 19 21 21 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 16 16 16 16 22 22 22 22 22 22 22 22 11 15 8 9 3 11 34 35 36 14 37 38 39 8 22 40 41 42 9 22 43 44 45 10 18 1 9 5 22 1 8 6 22 12 17 12 17 16 27 16 27 7 18 7 18 1 15 1 15 2 3 2 3 16 28 16 28 15 29 15 29 30 31 32 30 31 32 13 29 13 29 21 33 21 33 20 33 20 33 68.0825 -114.8468 9.0911 -171.1171 1.9748 177.5889 64.2641 -58.3041 -177.0919 178.3577 -179.9296 -61.2835 61.2627 -0.2011 -179.9934 61.0606 -61.6256 179.7057 1.8146 -177.9748 60.395 178.9884 -62.3596 179.7967 1.4328 -178.8249 1.4181 179.6775 -0.5395 179.0249 -1.2083 -179.6603 0.1177 1.8952 -177.0329 -173.9455 7.1264 -0.9108 -179.181 175.008 -3.2622 31.8573 -149.7012 -143.9755 34.4659 174.982 -1.9703 -6.047 177.0007 60.8086 -123.5329 -118.1264 57.5321 -176.0587 3.7012 1.0012 -179.2389 -0.0628 -179.6049 178.2182 -1.3239 74.5131 -44.612 -164.9414 -103.7572 137.1177 16.7883 0.031 179.5737 -179.7257 -0.1831 179.4393 -0.5892 -0.3457 179.6258 -179.6493 0.3791 0.5696 -179.402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 712 A 686 A 1088 712 2484.6434698383 45 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= 686 RedAO= T EigKep= 1.33D-06 NBF= 686 NBsUse= 683 1.00D-06 EigRej= 9.87D-07 NBFU= 683 Berny optimization. local minimum Step number 20 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00424 0.00594 0.01168 0.01322 0.01363 0.01408 0.01481 0.01559 0.01793 0.01887 0.01929 0.02225 0.02241 0.02247 0.02281 0.02298 0.02305 0.02310 0.02386 0.02449 0.02529 0.02623 0.02693 0.02731 0.02832 0.03228 0.03335 0.03592 0.04510 0.06446 0.07055 0.07382 0.10167 0.10186 0.10213 0.10260 0.10710 0.10748 0.10760 0.10776 0.13905 0.15440 0.15531 0.15872 0.15966 0.15996 0.16000 0.16000 0.16000 0.16000 0.16001 0.16004 0.16008 0.16010 0.16055 0.16065 0.16122 0.16155 0.16385 0.18621 0.21983 0.22228 0.23181 0.23392 0.23970 0.24609 0.24755 0.24893 0.24996 0.25001 0.25009 0.25015 0.25099 0.25232 0.25358 0.25710 0.26318 0.26974 0.29582 0.30979 0.31856 0.32658 0.33308 0.34492 0.34517 0.34562 0.34675 0.34705 0.34750 0.34769 0.34781 0.34790 0.34946 0.34991 0.35140 0.35149 0.35229 0.35325 0.35637 0.35744 0.35774 0.35906 0.36062 0.37997 0.40902 0.41373 0.42150 0.42621 0.43776 0.44157 0.46284 0.46695 0.46896 0.48047 0.48180 0.48692 0.50269 0.55184 0.56705 0.59401 0.60305 0.60975 0.61994 0.62923 0.63692 0.71654 0.76614 1.01651 -2.57695420e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.63281 2.57278 2.52486 2.73179 2.29376 2.64345 2.70906 2.53099 2.73397 2.53111 2.73060 2.42430 2.49722 2.53111 2.50359 2.52682 2.65980 2.64516 2.80832 2.64776 2.82952 2.62140 2.62678 2.04756 2.83667 2.63073 2.04678 2.04797 2.06657 2.06867 2.05759 2.62687 2.63550 2.04096 2.06219 2.06246 2.05583 2.06123 2.06703 2.06724 2.06266 2.06000 2.05718 2.06218 2.05732 2.06224 2.10884 2.03236 1.90957 2.06497 2.06892 1.95753 2.01505 2.00564 2.08706 2.11541 2.07965 2.07234 2.12732 2.08295 2.13186 2.02991 2.11993 2.10499 2.08567 2.09218 2.00900 2.16431 2.10985 2.08439 2.07504 2.12374 2.09741 2.09550 2.09026 2.16231 1.95178 2.16772 1.93261 1.90517 1.94749 1.86835 1.91104 1.89714 2.06546 1.97751 2.24021 2.07842 2.06300 2.14176 2.08297 2.05016 2.15003 2.01297 2.13676 2.13345 1.92394 1.92299 1.83877 1.91957 1.92770 1.92958 1.84082 1.93326 1.93337 1.91895 1.91760 1.91855 1.92892 1.93327 1.82903 1.91878 1.92299 1.92934 1.93160 1.82996 1.93259 1.92494 1.91888 1.92438 1.11209 -2.08720 0.12732 -3.01421 0.01334 3.10067 1.07414 -1.04761 -3.12919 -3.11264 -3.12633 -1.05082 1.08291 0.01168 -3.13364 1.09786 -1.03312 -3.11409 0.01353 -3.12088 1.06025 3.13568 -1.07223 -3.11066 0.02469 -3.09933 0.04219 3.10999 -0.02769 3.11780 -0.02372 3.13926 -0.00994 0.02575 -3.07909 -3.06579 0.11256 -0.01999 -3.13355 3.07259 -0.04098 0.77761 -2.35796 -2.31414 0.83348 3.06294 -0.01801 -0.11446 3.08777 0.94108 -2.25497 -2.16353 0.92360 -3.08041 0.06810 0.00391 -3.13077 0.00572 -3.12972 3.11918 -0.01626 0.99258 -1.05998 3.12605 -2.15559 2.07503 -0.02213 0.00243 3.13789 3.13691 -0.01082 -3.13794 0.00369 -0.00022 3.14141 -3.12879 0.01276 0.02027 -3.12136 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00003 0.00005 -0.00012 0.00024 0.00013 0.00016 -0.00015 -0.00016 -0.00016 -0.00003 0.00002 0.00002 0.00002 -0.00024 0.00001 -0.00007 -0.00007 -0.00006 -0.00011 0.00002 0.00003 0.00004 0.00004 -0.00018 -0.00013 0.00031 -0.00012 0.00019 -0.00007 -0.00019 0.00022 0.00000 -0.00013 -0.00002 -0.00002 0.00001 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00008 -0.00014 -0.00005 -0.00010 0.00002 0.00000 0.00002 -0.00000 0.00008 0.00011 0.00009 0.00012 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00013 0.00010 0.00010 0.00018 0.00016 0.00015 -0.00001 -0.00001 -0.00001 -0.00001 -0.00012 -0.00016 0.00013 0.00009 -0.00016 -0.00012 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00007 -0.00003 0.00002 -0.00005 0.00002 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00004 0.00003 0.00000 0.00002 -0.00002 -0.00003 -0.00003 -0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 -0.00000 0.00000 -0.00002 0.00006 -0.00001 -0.00002 -0.00001 0.00002 -0.00000 0.00001 0.00001 -0.00002 -0.00007 0.00007 -0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00004 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00001 -0.00002 -0.00002 0.00006 -0.00001 0.00002 -0.00003 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00002 -0.00001 0.00048 0.00050 -0.00049 -0.00024 0.00022 0.00023 -0.00022 -0.00022 -0.00022 -0.00005 0.00002 0.00002 0.00002 -0.00041 -0.00024 -0.00018 -0.00017 -0.00015 -0.00010 -0.00004 0.00008 0.00008 0.00008 -0.00006 -0.00006 0.00010 -0.00019 0.00020 0.00002 -0.00006 0.00022 -0.00001 -0.00008 -0.00002 -0.00006 -0.00006 -0.00010 0.00003 0.00001 0.00006 0.00004 -0.00005 -0.00006 -0.00008 -0.00009 0.00001 -0.00000 0.00005 0.00004 0.00013 0.00014 0.00009 0.00009 0.00002 0.00000 0.00003 0.00001 -0.00000 0.00000 0.00001 0.00002 0.00029 0.00029 0.00027 0.00029 0.00029 0.00027 -0.00002 -0.00003 -0.00001 -0.00002 -0.00009 -0.00010 0.00009 0.00008 -0.00013 -0.00012 -0.00006 -0.00005 2.63278 2.57277 2.52485 2.73178 2.29376 2.64352 2.70903 2.53100 2.73392 2.53113 2.73056 2.42431 2.49723 2.53111 2.50359 2.52682 2.65976 2.64519 2.80833 2.64778 2.82950 2.62136 2.62675 2.04756 2.83666 2.63075 2.04678 2.04797 2.06657 2.06866 2.05758 2.62685 2.63548 2.04096 2.06219 2.06246 2.05583 2.06123 2.06703 2.06725 2.06266 2.06002 2.05718 2.06219 2.05732 2.06224 2.10880 2.03236 1.90957 2.06497 2.06890 1.95758 2.01504 2.00563 2.08704 2.11543 2.07964 2.07235 2.12733 2.08293 2.13180 2.02998 2.11993 2.10500 2.08565 2.09220 2.00898 2.16435 2.10984 2.08438 2.07505 2.12373 2.09741 2.09552 2.09024 2.16231 1.95180 2.16770 1.93258 1.90519 1.94748 1.86835 1.91105 1.89714 2.06547 1.97750 2.24022 2.07842 2.06299 2.14177 2.08295 2.05016 2.15005 2.01297 2.13677 2.13345 1.92394 1.92300 1.83877 1.91956 1.92771 1.92958 1.84084 1.93328 1.93339 1.91894 1.91758 1.91853 1.92898 1.93326 1.82905 1.91875 1.92298 1.92931 1.93162 1.82997 1.93260 1.92492 1.91886 1.92437 1.11257 -2.08671 0.12683 -3.01445 0.01357 3.10090 1.07392 -1.04783 -3.12941 -3.11269 -3.12631 -1.05080 1.08292 0.01127 -3.13388 1.09768 -1.03329 -3.11424 0.01343 -3.12092 1.06032 3.13576 -1.07214 -3.11073 0.02463 -3.09923 0.04200 3.11020 -0.02767 3.11774 -0.02350 3.13925 -0.01002 0.02572 -3.07915 -3.06585 0.11246 -0.01996 -3.13354 3.07264 -0.04094 0.77755 -2.35802 -2.31423 0.83339 3.06295 -0.01802 -0.11441 3.08781 0.94121 -2.25484 -2.16345 0.92369 -3.08039 0.06810 0.00393 -3.13075 0.00572 -3.12972 3.11919 -0.01624 0.99287 -1.05969 3.12632 -2.15530 2.07533 -0.02185 0.00241 3.13786 3.13690 -0.01083 -3.13803 0.00359 -0.00013 3.14149 -3.12892 0.01264 0.02021 -3.12141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.001340 0.000385 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.286692e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 14 15 15 16 18 18 18 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 12 19 17 23 17 7 24 20 25 21 26 14 19 20 19 21 11 13 14 12 17 15 16 27 18 16 28 29 30 31 32 22 22 33 34 35 36 37 38 39 40 41 42 43 44 45 1.3932 1.3615 1.3361 1.4456 1.2138 1.3989 1.4336 1.3393 1.4468 1.3394 1.445 1.2829 1.3215 1.3394 1.3248 1.3371 1.4075 1.3998 1.4861 1.4011 1.4973 1.3872 1.39 1.0835 1.5011 1.3921 1.0831 1.0837 1.0936 1.0947 1.0888 1.3901 1.3946 1.08 1.0913 1.0914 1.0879 1.0908 1.0938 1.0939 1.0915 1.0901 1.0886 1.0913 1.0887 1.0913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 12 17 7 20 21 4 19 19 11 11 13 10 10 12 1 1 11 10 10 16 7 7 10 12 12 16 13 13 15 2 2 3 14 14 14 30 30 31 1 1 8 5 5 8 6 6 9 20 20 21 2 2 2 34 34 35 4 4 4 37 37 38 5 5 5 40 40 41 6 6 6 43 43 44 1 2 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 19 23 24 25 26 14 20 21 13 14 14 12 17 17 11 15 15 16 27 27 10 18 18 16 28 28 15 29 29 3 11 11 30 31 32 31 32 32 8 9 9 8 22 22 9 22 22 21 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 120.8274 116.4456 109.4104 118.3141 118.5401 112.1581 115.4538 114.9148 119.5795 121.2043 119.1551 118.7364 121.8863 119.3442 122.1467 116.3055 121.4629 120.6072 119.5003 119.873 115.1075 124.0058 120.8857 119.4266 118.891 121.6812 120.1728 120.0634 119.7629 123.8911 111.8289 124.2014 110.7305 109.158 111.5829 107.0483 109.4946 108.6979 118.3423 113.3033 128.3544 119.0847 118.2014 122.7135 119.3454 117.4654 123.1878 115.3349 122.4276 122.2375 110.2338 110.1794 105.354 109.983 110.4494 110.5569 105.4714 110.7678 110.7741 109.9477 109.8702 109.9249 110.5191 110.7685 104.7957 109.9379 110.1791 110.5428 110.6727 104.8487 110.7292 110.2907 109.9438 110.2587 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 12 12 23 23 17 17 17 24 7 7 7 25 25 20 20 20 26 26 21 21 21 4 4 20 20 19 19 21 21 19 19 13 13 14 14 11 11 14 14 11 11 13 13 10 10 17 17 10 10 12 12 1 1 11 11 10 10 27 27 7 7 7 10 10 10 12 12 28 28 5 5 8 8 6 6 9 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 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 15 15 15 15 20 20 20 20 21 21 21 12 12 19 19 17 17 23 23 23 7 24 24 24 20 20 25 25 25 21 21 26 26 26 14 14 19 19 20 20 19 19 21 21 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 16 16 16 16 22 22 22 22 22 22 22 11 15 8 9 3 11 34 35 36 14 37 38 39 8 22 40 41 42 9 22 43 44 45 10 18 1 9 5 22 1 8 6 22 12 17 12 17 16 27 16 27 7 18 7 18 1 15 1 15 2 3 2 3 16 28 16 28 15 29 15 29 30 31 32 30 31 32 13 29 13 29 21 33 21 33 20 33 20 63.7181 -119.5879 7.2948 -172.7016 0.7645 177.6555 61.5439 -60.0237 -179.2895 -178.3409 -179.1253 -60.2077 62.046 0.6691 -179.5446 62.9027 -59.1933 -178.4243 0.7754 -178.8135 60.7477 179.6614 -61.434 -178.2279 1.4148 -177.5787 2.417 178.1894 -1.5867 178.6369 -1.359 179.8661 -0.5697 1.4751 -176.4187 -175.6571 6.4491 -1.1451 -179.5392 176.0462 -2.3479 44.5536 -135.1012 -132.5905 47.7546 175.4933 -1.0321 -6.5582 176.9164 53.9201 -129.2003 -123.9613 52.9182 -176.4945 3.9018 0.2239 -179.3798 0.3277 -179.3199 178.7159 -0.9317 56.8707 -60.7322 179.1092 -123.5063 118.8907 -1.2678 0.1394 179.788 179.7316 -0.6197 -179.7908 0.2115 -0.0128 179.9895 -179.2665 0.7312 1.1616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0485497824 PCM SMD-Coulomb. 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1.791240 0.000000 8.108742 5.243969 5.681270 2.019685 9.049976 10.854744 3.226901 8.287577 9.300734 5.547767 6.010691 7.349353 6.595468 4.238063 8.162104 7.828257 5.462331 4.538724 8.493951 8.939239 9.888049 9.757395 5.263201 1.090757 8.490130 11.244675 6.597818 9.197508 8.672774 4.287391 4.315460 5.627492 10.414013 4.475781 6.215002 5.447342 0.000000 6.683467 3.992717 4.040068 2.088925 7.787138 9.152449 2.583218 6.900376 7.679833 4.786651 4.856894 6.134004 6.027034 3.786445 7.137062 7.087240 4.040693 4.584134 6.989877 7.521218 8.247703 8.210794 3.907088 1.093825 7.445354 9.503552 6.321165 8.113382 8.046012 4.710221 4.404204 5.608827 8.879443 3.012852 4.728161 4.365009 1.788933 0.000000 7.130362 5.079565 4.920865 2.089088 8.973081 10.218408 2.597995 7.779452 8.500333 4.805139 5.200209 6.395770 5.765711 3.780798 7.138485 6.860239 4.850687 4.545713 7.738674 8.617928 9.278029 9.378741 5.383828 1.093937 8.506403 10.415208 5.859873 8.115929 7.681745 4.321791 4.710154 5.567430 10.161401 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1.088614 7.963515 7.047276 6.841679 7.429793 7.269912 5.769000 5.907697 4.523248 5.552898 4.413953 4.023627 8.911661 7.984322 9.121708 1.787809 1.790604 0.000000 4.495461 6.644226 5.018926 9.550801 6.194868 2.095744 8.461155 4.953084 2.682213 7.826524 6.429215 5.836929 8.566174 8.714935 6.797952 8.119316 5.851224 10.021543 3.938674 4.946861 2.711917 4.013256 6.616352 9.535016 7.284340 1.091261 9.638181 6.650233 8.923946 10.857719 10.144673 10.221551 4.509029 6.874411 5.749381 7.506184 10.494148 8.733845 9.607528 7.506156 7.254333 8.154274 0.000000 5.834177 7.970817 6.608232 11.139236 6.696346 2.019767 10.061139 5.894656 3.746026 9.291600 7.888673 7.205983 9.971339 10.225556 8.066083 9.427961 7.332913 11.452257 5.064001 5.571490 3.249047 4.356184 7.854993 11.175047 7.959518 1.088685 11.053402 7.784826 10.168638 12.349863 11.519251 11.570378 4.502356 8.227054 6.883153 8.621557 12.106210 10.344589 11.313403 8.163837 8.146798 8.716677 1.788874 0.000000 4.505316 7.334882 5.962897 10.436701 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1865,1.5661,-.9993;.9715,-1.3339,.4853;.15,-.9961,-1.5831;4.5724,-1.503,-.692;-2.2053,-.9645,2.7179;-5.1298,-.7108,-.9227;3.5427,-.5708,-.8581;-1.669,.3533,.8992;-3.1395,.4612,-.9716;2.3587,1.2343,.0431;1.0646,.855,-.3603;.0891,1.8487,-.5155;2.6328,2.581,.3085;3.4596,.24,.1326;.3682,3.1834,-.2606;1.646,3.5478,.1545;.6934,-.5786,-.5812;4.3808,.215,1.3175;-2.0302,.7513,-.308;-2.5177,-.4864,1.5064;-3.979,-.3609,-.3335;-3.7159,-.8909,.9294;.6039,-2.7293,.3994;4.6373,-2.3517,-1.8455;-.9636,-.5371,3.3251;-5.4141,-.1958,-2.2425;3.6314,2.8726,.6117;-.4201,3.9158,-.3845;1.871,4.5894,.3518;5.4223,.3184,1.0005;4.293,-.7535,1.8203;4.1381,1.0016,2.0302;-4.3968,-1.5684,1.4232;1.1412,-3.2115,-.4189;-.4725,-2.8264,.2472;.8954,-3.1632,1.3535;5.4438,-3.0575,-1.6424;3.6957,-2.8908,-1.9839;4.8693,-1.7702,-2.7425;-.9743,.5401,3.5004;-.1141,-.803,2.6958;-.9191,-1.0714,4.2726;-4.6544,-.5215,-2.955;-6.3828,-.6182,-2.5041;-5.4685,.894,-2.2285; 0.3396779 0.1329359 0.1252491 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= 700 700 700 700 700 MxSgAt= 45 MxSgA2= 45. 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= 686 RedAO= T EigKep= 1.31D-06 NBF= 686 NBsUse= 683 1.00D-06 EigRej= 9.56D-07 NBFU= 683 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= 700 700 700 700 700 MxSgAt= 45 MxSgA2= 45. 1 1.05987623e+00 4.51109753e-01 1.67111505e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001565152 -0.006248464 -0.012020020 -0.002413854 0.000844795 0.011744052 0.006623956 0.006847392 -0.013198104 -0.015807631 0.009631372 0.007068845 0.004753031 0.006587606 0.011666129 0.012745842 0.006555869 0.000540004 0.012581770 -0.005280583 -0.009271887 -0.008836488 -0.003336185 0.006274799 0.002385517 -0.002336524 -0.011429858 -0.002570486 0.001311275 0.000484306 0.001229517 0.001916740 -0.000967840 -0.006677559 -0.002497991 0.003064016 -0.004528356 -0.002964043 0.001931095 0.000619954 -0.008554864 0.006876207 0.002416740 -0.004494084 -0.001378369 -0.001433018 -0.004450969 0.001316381 -0.004539413 -0.010207607 0.001270275 -0.002777424 0.000206501 0.004034762 0.002326000 0.000797443 0.000995355 0.006448794 0.000616564 -0.007356631 -0.004427594 0.000074694 0.008198308 0.003302257 0.002878121 0.002609652 0.003366839 0.011373128 0.001222076 0.000299929 0.010751450 -0.007901765 -0.010403221 -0.002591675 0.007044009 0.003288250 -0.002049405 -0.012317366 -0.000775811 0.000120063 0.000132967 0.001533253 0.000548011 -0.000389206 -0.000340440 -0.001494968 0.000209454 -0.001475281 0.000122175 -0.001743524 0.000330341 0.002554519 -0.001093532 0.001010214 -0.001262088 0.000630421 -0.000140257 -0.000170821 -0.000094300 -0.001334570 -0.001259623 -0.001825000 0.000970869 -0.002187610 -0.001199749 -0.000652341 -0.000434473 0.001954137 -0.001871003 0.000395933 0.001143874 0.001764185 -0.000754743 0.001535901 -0.000200562 -0.002522904 -0.000751161 0.001263484 -0.001313967 -0.001147370 -0.000037792 0.000977550 -0.002428511 0.001280560 0.000961769 0.001252472 -0.001854557 0.000805191 0.000931506 0.001690637 0.001024807 0.000799626 -0.000699433 -0.001489376 0.001583565 0.015807631 0.004962995 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1275.21080747374 -1275.21081050456 -0.000003030811 -1275.21081049863 0.000000005927 -1275.21081054213 -0.000000043506 -1275.21081054363 -0.000000001497 -1275.21081054385 -0.000000000218 -1275.21081054402 -0.000000000168 -1275.21081054406 -0.000000000039 -1275.21081054 8 1.270210774067e+03 -7.914743125485e+03 2.902961061136e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245694038 LenY= 4245186382 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) PT230922.600S 2022-06-27T21:29:54.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.003020 0.146590 -0.163703 0.153404 -0.201483 -0.194928 -0.371241 0.028836 -0.268379 0.977089 0.264737 -0.308619 -0.620147 -0.226012 0.162719 -0.290736 -0.267790 -0.813146 -0.352462 0.242230 0.190381 -0.425027 -0.278886 -0.256950 -0.236658 -0.259198 0.169972 0.164216 0.168985 0.202700 0.184964 0.178489 0.165919 0.186927 0.186919 0.186616 0.173619 0.160693 0.166883 0.175572 0.181381 0.178446 0.178685 0.179218 0.176157 -0.00000 -19.18512 -19.17734 -19.17321 -19.17257 -19.17152 -19.12471 -14.36397 -14.32058 -14.31964 -10.31979 -10.31555 -10.28938 -10.28883 -10.25833 -10.22686 -10.22040 -10.21766 -10.21749 -10.21053 -10.21026 -10.21002 -10.19068 -10.18827 -10.18773 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2.56460 2.57320 2.59102 2.60367 2.60714 2.61852 2.62922 2.64482 2.64888 2.66710 2.67489 2.68262 2.68914 2.70034 2.71579 2.72162 2.73355 2.74380 2.75036 2.76000 2.76196 2.76969 2.77874 2.78267 2.79266 2.79638 2.81346 2.81767 2.82639 2.83219 2.84654 2.85023 2.85174 2.86198 2.86624 2.87061 2.88734 2.89020 2.90032 2.90253 2.92424 2.96875 2.97488 2.99600 3.00293 3.01879 3.02244 3.03435 3.04335 3.04526 3.05271 3.06798 3.08001 3.09784 3.10675 3.11611 3.13183 3.13735 3.14432 3.15170 3.17479 3.18973 3.20771 3.22663 3.22902 3.23984 3.25092 3.25499 3.26575 3.30005 3.32105 3.34154 3.35475 3.36780 3.37410 3.38542 3.40879 3.44525 3.46207 3.47640 3.52676 3.55691 3.56907 3.58450 3.61145 3.66241 3.68087 3.72553 3.78330 3.78810 3.79231 3.79769 3.80086 3.80504 3.81326 3.82389 3.84387 3.86040 3.88889 3.90505 3.95176 3.98737 3.99265 3.99751 4.01464 4.03461 4.04825 4.07118 4.07799 4.08218 4.12722 4.13958 4.15432 4.19397 4.23781 4.29488 4.30189 4.30388 4.44411 4.46464 4.61275 4.70527 4.84798 4.91002 5.00824 5.03150 5.04189 5.15298 5.17605 5.22537 5.24464 5.26289 5.35706 5.38507 5.42999 5.45984 5.46493 5.63355 5.73049 5.74464 5.83233 5.90512 5.97855 23.58456 23.73571 23.85636 23.89870 23.90557 23.91707 23.91998 23.93034 23.93895 23.94447 23.95696 23.97214 23.99213 24.06021 24.07542 24.10435 24.17613 35.56883 35.64803 35.72304 49.92331 49.92756 49.93838 49.97888 50.00299 50.02741 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.024327 0.127875 -0.159585 0.069941 -0.210771 -0.209058 -0.283458 -0.007973 -0.275351 0.751656 0.319200 -0.278752 -0.482858 -0.254379 0.235830 -0.365734 -0.311483 -0.721314 -0.267078 0.185937 0.149994 -0.356179 -0.286554 -0.257047 -0.238230 -0.259692 0.168948 0.167303 0.173581 0.196971 0.191193 0.178576 0.168819 0.192933 0.195663 0.191042 0.173993 0.162366 0.165935 0.176517 0.183614 0.180591 0.180946 0.182013 0.178386 -0.00000 1.05840962e+00 1.00464011e-01 1.73577480e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.6902 0.2554 4.4119 5.1737 -133.5256 -129.6104 -148.4339 0.3652 9.0294 3.3433 3.6644 7.5795 -11.2439 0.3652 9.0294 3.3433 -6.7193 -3.1581 23.8496 45.7469 -2.7771 -54.8919 -6.1293 -23.3563 3.2515 17.8510 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0.000002263 0.000000073 -0.000000051 0.000001234 -0.000000449 0.000001637 0.000001421 0.000001988 0.000002420 0.000000690 -0.000000096 -0.000001420 0.000000185 -0.000001819 -0.000003176 -0.000000113 -0.000000479 -0.000000341 -0.000000442 0.000000805 -0.000002594 -0.000000381 0.000000794 -0.000002541 -0.000000311 -0.000001193 -0.000001844 -0.000000960 -0.000000696 -0.000000646 -0.000003217 0.000004675 0.000000866 -0.000000810 0.000003678 -0.000002232 0.000000714 0.000001978 -0.000000260 -0.000000591 -0.000002620 -0.000002732 -0.000000811 -0.000002737 -0.000002876 -0.000001624 -0.000002598 -0.000000595 342.19839999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0076,-1.5412,-1.1621;-.8667,1.3958,.6075;-.1183,1.1621,-1.5026;-4.4631,1.9587,-.4555;2.3113,.5823,2.7174;5.1305,.3872,-1.0089;-3.5197,.9613,-.7233;1.629,-.5326,.8139;3.0474,-.6079,-1.0983;-2.4752,-1.0036,-.0019;-1.1619,-.701,-.408;-.2774,-1.756,-.6686;-2.8571,-2.3402,.162;-3.4859,.0677,.1965;-.6635,-3.0794,-.5141;-1.9591,-3.3695,-.0955;-.675,.7102,-.5232;-4.3777,.0716,1.404;1.9309,-.8587,-.4306;2.5577,.1811,1.4635;3.9661,.0866,-.419;3.7741,.531,.8889;-.384,2.7583,.624;-4.4789,2.9018,-1.535;1.0502,.2109,3.3214;5.3437,-.0394,-2.3729;-3.8705,-2.572,.4674;.0573,-3.8619,-.7174;-2.2675,-4.4016,.0237;-5.4304,.0812,1.1076;-4.1982,.9848,1.9803;-4.1884,-.7883,2.0445;4.5198,1.1069,1.417;-.8948,3.3489,-.1383;.6935,2.7781,.4513;-.6186,3.135,1.6172;-5.2185,3.6529,-1.2545;-3.4979,3.3706,-1.655;-4.7772,2.4172,-2.4693;.973,-.8743,3.4094;.2139,.597,2.7385;1.0701,.6673,4.3095;4.6002,.4054,-3.0364;6.3392,.3213,-2.6257;5.3057,-1.1275,-2.4478; Gaussian 16 GINC-BELVIS9 APULGAR Optimization pyriminobac_methyl_Z CONF10 octanol EM64L-G16RevC.01 129 C1[X(C17H19N3O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.19839999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0076,-1.5412,-1.1621;-.8667,1.3958,.6075;-.1183,1.1621,-1.5026;-4.4631,1.9587,-.4555;2.3113,.5823,2.7174;5.1305,.3872,-1.0089;-3.5196,.9613,-.7233;1.629,-.5326,.8139;3.0474,-.6079,-1.0983;-2.4752,-1.0036,-.0019;-1.1619,-.701,-.408;-.2774,-1.756,-.6686;-2.8571,-2.3402,.162;-3.4859,.0677,.1965;-.6635,-3.0794,-.5141;-1.9591,-3.3695,-.0955;-.675,.7102,-.5232;-4.3777,.0716,1.404;1.9309,-.8587,-.4306;2.5577,.1811,1.4635;3.9661,.0866,-.419;3.7741,.531,.8889;-.384,2.7583,.624;-4.4789,2.9018,-1.535;1.0502,.2109,3.3214;5.3437,-.0394,-2.3729;-3.8705,-2.572,.4674;.0573,-3.8619,-.7174;-2.2675,-4.4016,.0237;-5.4304,.0812,1.1076;-4.1982,.9848,1.9803;-4.1884,-.7883,2.0445;4.5198,1.1069,1.417;-.8948,3.3489,-.1383;.6935,2.7781,.4513;-.6186,3.135,1.6172;-5.2185,3.6529,-1.2545;-3.4979,3.3706,-1.655;-4.7772,2.4172,-2.4693;.973,-.8743,3.4094;.2139,.597,2.7385;1.0701,.6673,4.3095;4.6002,.4054,-3.0364;6.3392,.3213,-2.6257;5.3057,-1.1275,-2.4478; Optimization pyriminobac_methyl_Z CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 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 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/gaussian_results/herbicidas/pyrimidinyl_benzoates/pyriminobac_methyl_Z/octanol/CONF10/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 14 15 15 16 18 18 18 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 12 19 17 23 17 7 24 20 25 21 26 14 19 20 19 21 11 13 14 12 17 15 16 27 18 16 28 29 30 31 32 22 22 33 34 35 36 37 38 39 40 41 42 43 44 45 1.3932 1.3615 1.3361 1.4456 1.2138 1.3989 1.4336 1.3393 1.4468 1.3394 1.445 1.2829 1.3215 1.3394 1.3248 1.3371 1.4075 1.3998 1.4861 1.4011 1.4973 1.3872 1.39 1.0835 1.5011 1.3921 1.0831 1.0837 1.0936 1.0947 1.0888 1.3901 1.3946 1.08 1.0913 1.0914 1.0879 1.0908 1.0938 1.0939 1.0915 1.0901 1.0886 1.0913 1.0887 1.0913 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 12 17 7 20 21 4 19 19 11 11 13 10 10 12 1 1 11 10 10 16 7 7 10 12 12 16 13 13 15 2 2 3 14 14 14 30 30 31 1 1 8 5 5 8 6 6 9 20 20 21 2 2 2 34 34 35 4 4 4 37 37 38 5 5 5 40 40 41 6 6 6 43 43 44 1 2 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 19 23 24 25 26 14 20 21 13 14 14 12 17 17 11 15 15 16 27 27 10 18 18 16 28 28 15 29 29 3 11 11 30 31 32 31 32 32 8 9 9 8 22 22 9 22 22 21 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 120.8274 116.4456 109.4104 118.3141 118.5401 112.1581 115.4538 114.9148 119.5795 121.2043 119.1551 118.7364 121.8863 119.3442 122.1467 116.3055 121.4629 120.6072 119.5003 119.873 115.1075 124.0058 120.8857 119.4266 118.891 121.6812 120.1728 120.0634 119.7629 123.8911 111.8289 124.2014 110.7305 109.158 111.5829 107.0483 109.4946 108.6979 118.3423 113.3033 128.3544 119.0847 118.2014 122.7135 119.3454 117.4654 123.1878 115.3349 122.4276 122.2375 110.2338 110.1794 105.354 109.983 110.4494 110.5569 105.4714 110.7678 110.7741 109.9477 109.8702 109.9249 110.5191 110.7685 104.7957 109.9379 110.1791 110.5428 110.6727 104.8487 110.7292 110.2907 109.9438 110.2587 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 12 12 23 23 17 17 17 24 7 7 7 25 25 20 20 20 26 26 21 21 21 4 4 20 20 19 19 21 21 19 19 13 13 14 14 11 11 14 14 11 11 13 13 10 10 17 17 10 10 12 12 1 1 11 11 10 10 27 27 7 7 7 10 10 10 12 12 28 28 5 5 8 8 6 6 9 9 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 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 15 15 15 15 20 20 20 20 21 21 21 21 12 12 19 19 17 17 23 23 23 7 24 24 24 20 20 25 25 25 21 21 26 26 26 14 14 19 19 20 20 19 19 21 21 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 16 16 16 16 22 22 22 22 22 22 22 22 11 15 8 9 3 11 34 35 36 14 37 38 39 8 22 40 41 42 9 22 43 44 45 10 18 1 9 5 22 1 8 6 22 12 17 12 17 16 27 16 27 7 18 7 18 1 15 1 15 2 3 2 3 16 28 16 28 15 29 15 29 30 31 32 30 31 32 13 29 13 29 21 33 21 33 20 33 20 33 63.7181 -119.5879 7.2948 -172.7016 0.7645 177.6555 61.5439 -60.0237 -179.2895 -178.3409 -179.1253 -60.2077 62.046 0.6691 -179.5446 62.9027 -59.1933 -178.4243 0.7754 -178.8135 60.7477 179.6614 -61.434 -178.2279 1.4148 -177.5787 2.417 178.1894 -1.5867 178.6369 -1.359 179.8661 -0.5697 1.4751 -176.4187 -175.6571 6.4491 -1.1451 -179.5392 176.0462 -2.3479 44.5536 -135.1012 -132.5905 47.7546 175.4933 -1.0321 -6.5582 176.9164 53.9201 -129.2003 -123.9613 52.9182 -176.4945 3.9018 0.2239 -179.3798 0.3277 -179.3199 178.7159 -0.9317 56.8707 -60.7322 179.1092 -123.5063 118.8907 -1.2678 0.1394 179.788 179.7316 -0.6197 -179.7908 0.2115 -0.0128 179.9895 -179.2665 0.7312 1.1616 -178.8406 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00072 0.00359 0.00435 0.00461 0.00499 0.00510 0.00536 0.01082 0.01125 0.01206 0.01425 0.01514 0.01651 0.01693 0.01773 0.01792 0.01841 0.02038 0.02151 0.02258 0.02301 0.02338 0.02495 0.02800 0.02881 0.03387 0.04378 0.04692 0.05328 0.05582 0.05778 0.06052 0.06714 0.08220 0.08254 0.08311 0.08358 0.08391 0.08396 0.08399 0.08429 0.10064 0.10934 0.11899 0.12096 0.12417 0.12549 0.12588 0.12684 0.12887 0.13912 0.15260 0.15619 0.17329 0.17690 0.17728 0.17883 0.18433 0.18588 0.18589 0.18684 0.18746 0.18845 0.18887 0.18972 0.19014 0.19644 0.20181 0.20393 0.20860 0.22519 0.22968 0.23042 0.23494 0.23544 0.23834 0.24281 0.24529 0.25031 0.26704 0.28849 0.30045 0.30891 0.31592 0.32005 0.32633 0.33049 0.33107 0.33219 0.33380 0.33682 0.33777 0.33793 0.33818 0.34042 0.34178 0.34269 0.34372 0.34538 0.34768 0.34997 0.35364 0.35543 0.35751 0.35817 0.36022 0.36167 0.36551 0.36851 0.37121 0.37878 0.39161 0.40391 0.41173 0.44218 0.44552 0.45409 0.46429 0.46960 0.47272 0.49576 0.50471 0.53250 0.55825 0.57136 0.58998 0.63465 0.71474 0.81911 Angle between quadratic step and forces= 71.97 degrees. 1 2 0.00057620 0.00000028 0.00000015 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.63281 2.57278 2.52486 2.73179 2.29376 2.64345 2.70906 2.53099 2.73397 2.53111 2.73060 2.42430 2.49722 2.53111 2.50359 2.52682 2.65980 2.64516 2.80832 2.64776 2.82952 2.62140 2.62678 2.04756 2.83667 2.63073 2.04678 2.04797 2.06657 2.06867 2.05759 2.62687 2.63550 2.04096 2.06219 2.06246 2.05583 2.06123 2.06703 2.06724 2.06266 2.06000 2.05718 2.06218 2.05732 2.06224 2.10884 2.03236 1.90957 2.06497 2.06892 1.95753 2.01505 2.00564 2.08706 2.11541 2.07965 2.07234 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2.65977 2.64519 2.80833 2.64779 2.82952 2.62136 2.62675 2.04756 2.83666 2.63076 2.04678 2.04797 2.06656 2.06866 2.05759 2.62687 2.63549 2.04096 2.06219 2.06246 2.05583 2.06123 2.06703 2.06724 2.06265 2.06002 2.05718 2.06219 2.05732 2.06224 2.10879 2.03236 1.90956 2.06497 2.06890 1.95756 2.01504 2.00565 2.08703 2.11542 2.07967 2.07236 2.12732 2.08293 2.13179 2.02998 2.11993 2.10500 2.08565 2.09219 2.00899 2.16433 2.10985 2.08437 2.07506 2.12373 2.09742 2.09551 2.09024 2.16232 1.95178 2.16771 1.93259 1.90518 1.94749 1.86837 1.91104 1.89713 2.06546 1.97751 2.24021 2.07843 2.06299 2.14176 2.08296 2.05016 2.15004 2.01297 2.13676 2.13346 1.92393 1.92298 1.83877 1.91958 1.92772 1.92958 1.84084 1.93327 1.93338 1.91894 1.91759 1.91854 1.92900 1.93323 1.82905 1.91875 1.92298 1.92932 1.93162 1.82997 1.93259 1.92492 1.91887 1.92437 1.11256 -2.08672 0.12699 -3.01440 0.01394 3.10131 1.07324 -1.04852 -3.13009 -3.11271 -3.12626 -1.05076 1.08297 0.01099 -3.13420 1.09772 -1.03325 -3.11419 0.01324 -3.12110 1.06049 3.13592 -1.07198 -3.11070 0.02466 -3.09934 0.04202 3.11017 -0.02765 3.11782 -0.02355 3.13928 -0.01000 0.02572 -3.07916 -3.06584 0.11246 -0.01995 -3.13352 3.07264 -0.04093 0.77751 -2.35806 -2.31425 0.83336 3.06295 -0.01802 -0.11440 3.08781 0.94112 -2.25490 -2.16355 0.92362 -3.08039 0.06810 0.00394 -3.13075 0.00572 -3.12972 3.11918 -0.01626 0.99270 -1.05988 3.12615 -2.15547 2.07514 -0.02202 0.00240 3.13786 3.13689 -0.01083 -3.13803 0.00360 -0.00018 3.14145 -3.12891 0.01265 0.02024 -3.12139 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.002751 0.000576 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.968485e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 712 A 686 A 686 1088 712 95 95 2466.4005273260 45 45 45 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 -0.0489654275 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.907773 0.000000 2.948197 2.251028 0.000000 6.532863 3.792239 4.539642 0.000000 4.610822 3.900438 4.903857 7.606253 0.000000 4.554130 6.292553 5.328614 9.737211 4.676660 0.000000 5.191467 2.999633 3.495216 1.398853 6.781019 8.673841 0.000000 2.303928 3.160647 3.360262 6.703120 2.309090 4.053300 5.576998 0.000000 2.244074 4.716458 3.649446 7.962994 4.064253 2.310272 6.762340 2.382071 0.000000 3.710121 2.952170 3.535131 3.596274 5.728845 7.797041 2.339276 4.210826 5.644241 0.000000 2.445737 2.348379 2.399678 4.239620 4.845469 6.414008 2.901969 3.051321 4.266584 1.407506 0.000000 1.393225 3.450945 3.039116 5.600405 4.861453 5.827028 4.230657 2.707142 3.543619 2.416723 1.401134 0.000000 4.162629 4.256493 4.747423 4.630527 6.464019 8.521180 3.481782 4.880266 6.281090 1.399757 2.425997 2.772309 0.000000 4.962444 2.965217 3.927468 2.226269 6.342447 8.706090 1.282885 5.186786 6.694514 1.486101 2.521299 3.790521 2.488903 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1.339406 7.542858 2.714015 1.337137 6.546208 5.188221 4.633062 7.265213 7.477392 5.609418 6.867130 4.684021 8.540700 2.244037 2.352978 0.000000 4.019303 4.729104 4.611820 8.467485 2.342179 2.337122 7.482214 2.395577 2.403028 6.496324 5.250219 4.906261 7.262621 7.307625 5.890315 7.003794 4.671296 8.181029 2.658912 1.390078 1.394647 0.000000 4.859283 1.445600 2.672205 4.294671 4.047458 6.220734 3.857052 3.862378 5.106086 4.349304 3.692827 4.696863 5.685472 4.128397 5.954128 6.367787 2.365433 4.876155 4.421925 4.000030 5.210490 4.724460 0.000000 7.069803 4.461703 4.694939 1.433573 8.340936 9.946901 2.311884 7.390491 8.315945 4.649520 5.025239 6.332334 5.743644 3.466546 7.167637 6.910280 4.505197 4.081456 7.513176 8.118400 8.971648 8.922405 4.631509 0.000000 4.813901 3.527584 5.053830 6.907736 1.446757 5.952402 6.148681 2.678658 4.918642 4.994713 4.430988 4.642286 5.635336 5.510084 5.336043 5.792256 4.243415 5.758349 3.999628 2.392709 4.744314 3.665943 3.977694 7.835668 0.000000 4.745824 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0.3396779 0.1329359 0.1252491 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= 686 RedAO= T EigKep= 1.31D-06 NBF= 686 NBsUse= 683 1.00D-06 EigRej= 9.56D-07 NBFU= 683 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= 700 700 700 700 700 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1275.21081054422 -1275.21081054 1 1.270210772855e+03 -7.914743116778e+03 2.902961053641e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245694038 LenY= 4245186382 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13950 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 5.59D-14 1.00D-09 XBig12= 2.67D+02 5.44D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 5.59D-14 1.00D-09 XBig12= 4.92D+01 7.88D-01. 135 vectors produced by pass 2 Test12= 5.59D-14 1.00D-09 XBig12= 4.42D-01 4.99D-02. 135 vectors produced by pass 3 Test12= 5.59D-14 1.00D-09 XBig12= 2.03D-03 3.39D-03. 135 vectors produced by pass 4 Test12= 5.59D-14 1.00D-09 XBig12= 4.69D-06 1.16D-04. 113 vectors produced by pass 5 Test12= 5.59D-14 1.00D-09 XBig12= 7.97D-09 4.37D-06. 54 vectors produced by pass 6 Test12= 5.59D-14 1.00D-09 XBig12= 1.28D-11 3.10D-07. 3 vectors produced by pass 7 Test12= 5.59D-14 1.00D-09 XBig12= 2.11D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 845 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 338.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 373.386 6.692 345.522 37.939 4.015 295.544 390.457 8.165 377.634 45.934 3.413 338.661 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT150208.800S 2022-06-27T23:14:21.000 -19.18512 -19.17734 -19.17321 -19.17257 -19.17152 -19.12471 -14.36397 -14.32058 -14.31964 -10.31979 -10.31555 -10.28938 -10.28883 -10.25833 -10.22686 -10.22040 -10.21766 -10.21749 -10.21053 -10.21026 -10.21002 -10.19068 -10.18827 -10.18773 -10.17875 -10.17091 -1.12396 -1.11659 -1.09570 -1.09436 -1.09304 -1.03335 -0.98728 -0.90622 -0.90335 -0.87054 -0.80827 -0.79014 -0.77539 -0.74191 -0.73693 -0.72746 -0.70092 -0.68750 -0.68459 -0.64823 -0.63721 -0.61862 -0.59241 -0.57164 -0.56444 -0.55325 -0.54090 -0.52450 -0.51922 -0.50370 -0.49911 -0.49350 -0.48904 -0.48350 -0.47814 -0.47761 -0.47627 -0.47222 -0.46786 -0.44673 -0.44068 -0.43616 -0.42899 -0.42408 -0.42125 -0.41768 -0.40652 -0.40311 -0.39572 -0.38941 -0.37824 -0.37452 -0.37135 -0.36811 -0.36509 -0.36346 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3.23984 3.25092 3.25499 3.26575 3.30005 3.32105 3.34154 3.35475 3.36780 3.37410 3.38542 3.40879 3.44525 3.46207 3.47640 3.52676 3.55691 3.56907 3.58450 3.61145 3.66241 3.68087 3.72553 3.78330 3.78810 3.79231 3.79769 3.80086 3.80504 3.81326 3.82389 3.84387 3.86040 3.88889 3.90505 3.95176 3.98737 3.99265 3.99751 4.01464 4.03461 4.04825 4.07118 4.07799 4.08218 4.12722 4.13958 4.15432 4.19397 4.23781 4.29488 4.30189 4.30388 4.44411 4.46464 4.61275 4.70527 4.84798 4.91002 5.00824 5.03150 5.04189 5.15298 5.17605 5.22537 5.24464 5.26289 5.35706 5.38507 5.42999 5.45984 5.46493 5.63355 5.73049 5.74464 5.83233 5.90512 5.97855 23.58456 23.73571 23.85636 23.89870 23.90557 23.91707 23.91998 23.93034 23.93895 23.94447 23.95696 23.97214 23.99213 24.06021 24.07542 24.10435 24.17613 35.56883 35.64803 35.72304 49.92331 49.92756 49.93838 49.97888 50.00299 50.02741 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.024327 0.127875 -0.159585 0.069941 -0.210771 -0.209058 -0.283458 -0.007973 -0.275351 0.751656 0.319200 -0.278752 -0.482858 -0.254379 0.235830 -0.365734 -0.311483 -0.721314 -0.267078 0.185937 0.149994 -0.356179 -0.286553 -0.257047 -0.238230 -0.259692 0.168948 0.167303 0.173581 0.196971 0.191193 0.178576 0.168819 0.192933 0.195663 0.191042 0.173993 0.162366 0.165935 0.176517 0.183614 0.180591 0.180946 0.182013 0.178386 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O O O O O N N N C C C C C C C C C C C C C C C C C -0.024327 0.127875 -0.159585 0.069941 -0.210771 -0.209058 -0.283458 -0.007973 -0.275351 0.751656 0.319200 -0.278752 -0.313909 -0.254379 0.403133 -0.192153 -0.311483 -0.154575 -0.267078 0.185937 0.149994 -0.187360 0.293084 0.245247 0.302492 0.281653 -0.00000 1.05841070e+00 1.00464217e-01 1.73577411e+00 3.73385761e+02 6.69168432e+00 3.45521725e+02 3.79388968e+01 4.01518804e+00 2.95544265e+02 -4.3942 0.0001 0.0007 0.0008 1.5152 8.1887 20.0387 30.8293 31.2304 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.9861 30.7725 31.2131 36.4404 55.4905 66.9214 88.5147 89.7395 98.4140 108.4399 120.7674 135.4570 145.3659 166.4412 170.9756 176.9705 184.3696 194.8684 200.5431 208.5488 224.8828 229.0480 240.2188 255.5663 261.3178 299.9219 308.1647 332.7232 342.1823 357.0844 383.8556 408.6000 426.3812 454.2398 472.6909 509.4138 545.5004 577.3019 596.6410 626.7839 635.4380 668.0560 686.0782 699.7379 708.1445 727.3869 735.4277 773.7494 782.7506 789.3224 828.6377 830.8414 843.3960 888.1419 922.3034 928.1450 948.5645 972.1045 1002.1001 1004.1626 1005.1365 1031.8357 1041.4367 1059.2384 1076.4213 1081.2374 1091.6233 1131.1367 1158.1328 1167.8539 1170.2831 1173.4195 1174.4442 1183.3555 1201.8383 1212.3908 1213.0758 1214.8960 1221.1384 1253.4698 1282.3117 1314.7316 1325.7693 1340.7423 1370.3048 1394.0686 1408.2941 1432.0587 1461.3870 1463.9808 1465.9853 1470.0967 1471.7333 1475.6228 1477.7241 1478.2366 1481.8001 1482.4476 1482.6757 1490.9717 1491.8303 1496.9263 1500.8539 1503.6305 1583.0449 1606.3584 1617.3936 1637.4974 1668.3823 1726.6405 3021.0458 3034.2803 3047.7271 3048.8066 3052.0111 3087.2607 3092.5028 3127.0490 3127.4151 3131.0631 3134.4527 3139.4657 3153.2002 3156.4303 3161.7899 3180.5773 3193.4132 3204.1537 3232.1122 5.4273 4.0162 3.9085 4.8817 3.2103 4.7186 3.2820 3.2121 3.3110 3.1265 2.4164 2.6202 1.4205 3.6582 1.6192 1.4922 2.6535 1.5111 1.9211 2.3582 3.6060 3.2832 3.0917 4.0021 4.3887 4.2228 5.1322 4.2047 5.8140 5.2133 5.1491 5.5275 4.7155 7.3607 5.0699 6.9705 4.1561 4.0953 5.4697 6.4086 5.4028 5.9997 5.0014 3.0580 11.9737 4.7749 3.7869 3.9470 3.4917 2.4423 2.6307 3.1268 4.9936 6.0497 6.7166 1.5963 4.5747 7.4597 8.5670 2.0655 2.7610 2.0164 1.6378 5.5757 4.6527 2.2976 3.4918 2.5547 1.9847 1.2809 1.2656 1.2687 1.2607 1.9923 1.3977 1.5403 1.6398 1.6633 1.7549 2.5079 4.5833 7.7972 8.4603 4.0833 7.3376 1.2022 3.0620 2.1109 1.4580 1.1730 1.0900 1.1757 1.0458 1.0579 1.6849 1.0644 1.0756 1.0637 1.0614 1.0503 1.0663 1.6596 1.7714 2.0296 9.6363 7.1070 8.4222 6.5807 10.4420 11.6566 1.0303 1.0386 1.0294 1.0299 1.0298 1.0993 1.1083 1.1087 1.1083 1.1042 1.1066 1.1013 1.1067 1.1079 1.1066 1.0881 1.0930 1.0968 1.0948 0.0013 0.0022 0.0022 0.0038 0.0058 0.0125 0.0152 0.0152 0.0189 0.0217 0.0208 0.0283 0.0177 0.0597 0.0279 0.0275 0.0531 0.0338 0.0455 0.0604 0.1074 0.1015 0.1051 0.1540 0.1766 0.2238 0.2872 0.2743 0.4011 0.3917 0.4470 0.5437 0.5051 0.8948 0.6674 1.0658 0.7287 0.8042 1.1472 1.4834 1.2853 1.5776 1.3870 0.8822 3.5377 1.4885 1.2067 1.3922 1.2605 0.8965 1.0643 1.2717 2.0928 2.8116 3.3663 0.8102 2.4252 4.1534 5.0688 1.2271 1.6435 1.2649 1.0466 3.6859 3.1763 1.5826 2.4516 1.9259 1.5684 1.0293 1.0212 1.0293 1.0245 1.6437 1.1895 1.3339 1.4217 1.4464 1.5418 2.3216 4.4404 7.9408 8.7614 4.3247 8.1178 1.3766 3.5780 2.5506 1.8345 1.4812 1.3802 1.4971 1.3346 1.3572 2.1678 1.3704 1.3915 1.3773 1.3747 1.3756 1.3982 2.1911 2.3509 2.7036 14.2281 10.8049 12.9810 10.3964 17.1248 20.4752 5.5405 5.6337 5.6338 5.6405 5.6518 6.1735 6.2448 6.3873 6.3866 6.3778 6.4056 6.3954 6.4832 6.5033 6.5181 6.4852 6.5670 6.6346 6.7387 0.4094 0.9121 0.1713 0.7870 2.4515 4.4315 3.2280 4.2341 18.1012 2.7841 0.7301 0.5388 1.2327 4.9844 0.3434 1.0688 2.9125 0.7935 4.9205 3.0267 1.0667 4.9086 14.9599 4.6053 1.8025 8.5804 4.9355 5.3828 4.7599 20.5504 2.9213 5.6309 37.8550 19.1081 2.3624 0.8957 5.8747 5.4720 12.7238 7.4404 6.4106 12.4328 16.5276 10.2662 0.0558 34.6027 40.8840 3.1995 17.7726 27.8704 123.0595 34.3708 34.3677 100.6057 39.0319 7.1308 24.0399 25.2400 69.0016 4.6812 23.2989 46.8280 2.4749 313.7170 107.0303 192.4609 117.3629 88.9387 65.1729 2.6854 0.8710 1.3731 5.1538 503.1229 46.7858 22.5770 187.4195 244.4685 219.9773 527.2120 434.7227 98.9726 127.6958 214.9018 814.4637 14.9908 1.4036 247.8927 10.8848 8.2007 5.8000 36.9723 15.5654 12.9625 73.6885 11.7312 8.0155 22.1035 26.9811 36.5421 20.6900 84.5825 31.4382 33.7500 644.1036 86.3023 1113.3765 69.5558 31.9403 637.5715 89.5711 5.7700 45.0336 33.7703 40.1711 9.8608 45.9642 25.6173 20.8857 21.6565 18.8647 13.2401 21.1386 14.4566 12.9834 3.2226 7.8338 2.6039 1.7091 0.01 -0.11 -0.08 0.07 -0.06 -0.05 0.07 -0.06 -0.05 0.11 0.06 0.06 -0.04 0.04 0.01 -0.14 0.15 0.10 0.09 0.03 0.03 0.00 -0.05 -0.04 -0.05 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.05 -0.03 -0.01 -0.07 -0.06 -0.05 -0.01 0.01 0.02 0.01 0.04 -0.05 -0.07 -0.05 -0.07 -0.04 -0.02 0.05 -0.06 -0.05 -0.04 0.02 0.08 -0.01 -0.05 -0.04 -0.04 0.02 0.01 -0.09 0.08 0.05 -0.09 0.10 0.06 0.12 -0.07 -0.07 0.21 0.09 0.05 0.02 -0.04 -0.05 -0.15 0.15 0.10 -0.06 0.01 0.04 -0.06 -0.09 -0.07 -0.10 -0.03 -0.01 -0.03 0.04 0.13 -0.05 0.01 0.07 -0.09 0.01 0.07 -0.12 0.16 0.10 0.13 -0.04 -0.08 0.12 -0.11 -0.07 0.14 -0.08 -0.08 0.22 0.11 0.08 0.23 0.06 -0.02 0.24 0.11 0.07 0.11 -0.04 -0.08 -0.02 -0.13 -0.07 0.01 -0.02 -0.03 -0.20 0.07 0.07 -0.19 0.22 0.15 -0.06 0.15 0.08 0.02 -0.04 0.02 0.06 0.01 0.09 0.02 -0.05 0.09 0.03 0.04 -0.07 -0.10 -0.06 -0.01 -0.04 0.07 -0.05 -0.02 -0.01 -0.01 -0.03 -0.06 0.00 -0.01 0.01 -0.01 0.03 0.01 -0.00 0.02 -0.01 0.04 0.01 -0.03 0.03 0.01 0.02 -0.02 0.06 0.04 -0.05 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0.04 0.21 -0.08 0.17 0.14 -0.00 0.05 0.13 -0.03 0.04 -0.04 0.01 0.05 0.03 -0.14 0.00 -0.02 -0.22 -0.06 -0.04 -0.15 -0.13 -0.15 0.23 -0.16 -0.20 0.38 -0.24 -0.30 0.11 0.07 -0.06 -0.02 0.07 -0.04 -0.06 0.09 -0.07 -0.05 -0.06 0.05 0.03 -0.05 0.04 0.07 -0.04 0.04 0.09 0.03 -0.06 -0.02 -0.02 -0.05 -0.07 0.09 0.01 -0.10 0.02 0.02 -0.07 -0.10 0.20 0.11 0.01 -0.03 -0.00 -0.01 -0.01 -0.00 -0.03 0.05 0.03 0.02 -0.05 -0.02 0.01 -0.02 0.05 0.02 -0.02 0.00 0.01 -0.04 0.02 -0.03 -0.03 0.12 0.03 -0.00 -0.00 -0.03 -0.04 0.10 -0.05 -0.04 0.15 0.04 -0.02 -0.06 0.11 0.03 -0.07 0.01 -0.02 -0.01 -0.06 0.12 0.07 -0.01 0.01 0.02 -0.06 0.10 0.07 0.01 -0.05 -0.15 -0.06 -0.00 -0.05 -0.04 0.11 0.04 0.08 -0.16 -0.07 -0.04 -0.02 0.15 -0.04 -0.05 0.12 -0.07 -0.05 0.21 0.08 0.16 -0.14 0.25 -0.00 -0.11 0.08 -0.03 -0.01 -0.09 0.15 0.10 0.07 -0.01 -0.13 0.02 -0.07 -0.21 -0.04 -0.09 -0.15 -0.02 0.02 -0.11 -0.05 -0.03 0.04 -0.14 -0.01 -0.08 0.08 0.13 -0.04 -0.09 -0.04 0.04 -0.08 0.18 0.09 0.11 -0.24 0.00 0.09 -0.18 -0.07 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Gaussian 16 27-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H19N3O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.19839999999976 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyriminobac_methyl_Z CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 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 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 712 A 686 A 686 1088 712 95 95 2466.4005273260 45 45 45 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 -0.0489654275 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.907773 0.000000 2.948197 2.251028 0.000000 6.532863 3.792239 4.539642 0.000000 4.610822 3.900438 4.903857 7.606253 0.000000 4.554130 6.292553 5.328614 9.737211 4.676660 0.000000 5.191467 2.999633 3.495216 1.398853 6.781019 8.673841 0.000000 2.303928 3.160647 3.360262 6.703120 2.309090 4.053300 5.576998 0.000000 2.244074 4.716458 3.649446 7.962994 4.064253 2.310272 6.762340 2.382071 0.000000 3.710121 2.952170 3.535131 3.596274 5.728845 7.797041 2.339276 4.210826 5.644241 0.000000 2.445737 2.348379 2.399678 4.239620 4.845469 6.414008 2.901969 3.051321 4.266584 1.407506 0.000000 1.393225 3.450945 3.039116 5.600405 4.861453 5.827028 4.230657 2.707142 3.543619 2.416723 1.401134 0.000000 4.162629 4.256493 4.747423 4.630527 6.464019 8.521180 3.481782 4.880266 6.281090 1.399757 2.425997 2.772309 0.000000 4.962444 2.965217 3.927468 2.226269 6.342447 8.706090 1.282885 5.186786 6.694514 1.486101 2.521299 3.790521 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6.668324 7.406995 7.877740 5.721755 4.191498 5.321490 5.527755 1.789956 1.791240 0.000000 8.108742 5.243969 5.681270 2.019685 9.049976 10.854744 3.226901 8.287577 9.300734 5.547767 6.010691 7.349353 6.595468 4.238063 8.162104 7.828257 5.462331 4.538724 8.493951 8.939239 9.888049 9.757395 5.263201 1.090757 8.490130 11.244675 6.597818 9.197508 8.672774 4.287391 4.315460 5.627492 10.414013 4.475781 6.215002 5.447342 0.000000 6.683467 3.992717 4.040068 2.088925 7.787138 9.152449 2.583218 6.900376 7.679833 4.786651 4.856894 6.134004 6.027034 3.786445 7.137062 7.087240 4.040693 4.584134 6.989877 7.521218 8.247703 8.210794 3.907088 1.093825 7.445354 9.503552 6.321165 8.113382 8.046012 4.710221 4.404204 5.608827 8.879443 3.012852 4.728161 4.365009 1.788933 0.000000 7.130362 5.079565 4.920865 2.089088 8.973081 10.218408 2.597995 7.779452 8.500333 4.805139 5.200209 6.395770 5.765711 3.780798 7.138485 6.860239 4.850687 4.545713 7.738674 8.617928 9.278029 9.378741 5.383828 1.093937 8.506403 10.415208 5.859873 8.115929 7.681745 4.321791 4.710154 5.567430 10.161401 4.623348 6.212004 5.874459 1.788177 1.791288 0.000000 4.620043 4.048309 5.428257 7.246769 2.095603 6.196541 6.374403 2.698813 4.969254 4.852160 4.377314 4.355535 5.231101 5.575980 4.788955 5.206490 4.548870 5.792006 3.957698 2.722410 4.953646 4.021698 4.774501 8.272305 1.091513 7.296216 5.915831 5.176304 5.865652 6.871292 5.678086 5.339549 4.524839 5.823295 4.708360 4.671191 8.976765 7.978505 8.857693 0.000000 4.518460 2.519285 4.291420 5.824958 2.097596 6.185440 5.104479 2.642406 4.919502 4.159568 3.671227 4.169583 4.969522 4.519891 4.986408 5.337234 3.382501 4.810386 3.887172 2.700362 4.930460 4.012548 3.082149 6.752609 1.090107 7.269524 5.646406 5.643441 6.205882 5.897713 4.493527 4.666964 4.532863 4.132561 3.196625 2.896862 7.402197 6.385334 7.439423 1.786400 0.000000 5.900869 4.241090 5.952957 7.415504 2.020542 6.697054 6.817727 3.737821 5.897493 5.826544 5.395305 5.698173 6.455234 6.167066 6.349007 6.698952 5.138309 6.202911 5.053528 3.247901 5.575198 4.362414 4.479894 8.363239 1.088614 7.963515 7.047276 6.841679 7.429793 7.269912 5.769000 5.907697 4.523248 5.552898 4.413953 4.023627 8.911661 7.984322 9.121708 1.787809 1.790604 0.000000 4.495461 6.644226 5.018926 9.550801 6.194868 2.095744 8.461155 4.953084 2.682213 7.826524 6.429215 5.836929 8.566174 8.714935 6.797952 8.119316 5.851224 10.021543 3.938674 4.946861 2.711917 4.013256 6.616352 9.535016 7.284340 1.091261 9.638181 6.650233 8.923946 10.857719 10.144673 10.221551 4.509029 6.874411 5.749381 7.506184 10.494148 8.733845 9.607528 7.506156 7.254333 8.154274 0.000000 5.834177 7.970817 6.608232 11.139236 6.696346 2.019767 10.061139 5.894656 3.746026 9.291600 7.888673 7.205983 9.971339 10.225556 8.066083 9.427961 7.332913 11.452257 5.064001 5.571490 3.249047 4.356184 7.854993 11.175047 7.959518 1.088685 11.053402 7.784826 10.168638 12.349863 11.519251 11.570378 4.502356 8.227054 6.883153 8.621557 12.106210 10.344589 11.313403 8.163837 8.146798 8.716677 1.788874 0.000000 4.505316 7.334882 5.962897 10.436701 6.210371 2.096460 9.231685 4.950858 2.681598 8.157209 6.795086 5.893415 8.655228 9.258114 6.571163 7.958464 6.546021 10.490132 3.940864 4.956029 2.717423 4.028644 7.543709 10.621115 7.292718 1.091289 9.735916 6.165783 8.612862 11.373884 10.695514 10.508765 4.532859 7.988616 6.703016 8.354102 11.620441 9.917944 10.687891 7.289899 7.469776 8.174491 1.787226 1.788549 0.000000 C17H19N3O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.19839999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1865,1.5661,-.9993;.9715,-1.3339,.4853;.15,-.9961,-1.5831;4.5724,-1.503,-.692;-2.2053,-.9645,2.7179;-5.1298,-.7108,-.9227;3.5427,-.5708,-.8581;-1.669,.3533,.8992;-3.1395,.4612,-.9716;2.3587,1.2343,.0431;1.0646,.855,-.3603;.0891,1.8487,-.5155;2.6328,2.581,.3085;3.4596,.24,.1326;.3682,3.1834,-.2606;1.646,3.5478,.1545;.6934,-.5786,-.5812;4.3808,.215,1.3175;-2.0302,.7513,-.308;-2.5177,-.4864,1.5064;-3.979,-.3609,-.3335;-3.7159,-.8909,.9294;.6039,-2.7293,.3994;4.6373,-2.3517,-1.8455;-.9636,-.5371,3.3251;-5.4141,-.1958,-2.2425;3.6314,2.8726,.6117;-.4201,3.9158,-.3845;1.871,4.5894,.3518;5.4223,.3184,1.0005;4.293,-.7535,1.8203;4.1381,1.0016,2.0302;-4.3968,-1.5684,1.4232;1.1412,-3.2115,-.4189;-.4725,-2.8264,.2472;.8954,-3.1632,1.3535;5.4438,-3.0575,-1.6424;3.6957,-2.8908,-1.9839;4.8693,-1.7702,-2.7425;-.9743,.5401,3.5004;-.1141,-.803,2.6958;-.9191,-1.0714,4.2726;-4.6544,-.5215,-2.955;-6.3828,-.6182,-2.5041;-5.4685,.894,-2.2285; 0.3396779 0.1329359 0.1252491 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= 686 RedAO= T EigKep= 1.31D-06 NBF= 686 NBsUse= 683 1.00D-06 EigRej= 9.56D-07 NBFU= 683 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= 700 700 700 700 700 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1275.21081054421 -1275.21081054 1 1.270210775927e+03 -7.914743122401e+03 2.902961056191e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245694038 LenY= 4245186382 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. PT1245.300S 2022-06-27T23:15:19.000 -19.18512 -19.17734 -19.17321 -19.17257 -19.17152 -19.12471 -14.36397 -14.32058 -14.31964 -10.31979 -10.31555 -10.28938 -10.28883 -10.25833 -10.22686 -10.22040 -10.21766 -10.21749 -10.21053 -10.21026 -10.21002 -10.19068 -10.18827 -10.18773 -10.17875 -10.17091 -1.12396 -1.11659 -1.09570 -1.09436 -1.09304 -1.03335 -0.98728 -0.90622 -0.90335 -0.87054 -0.80827 -0.79014 -0.77539 -0.74191 -0.73693 -0.72746 -0.70092 -0.68750 -0.68459 -0.64823 -0.63721 -0.61862 -0.59241 -0.57164 -0.56444 -0.55325 -0.54090 -0.52450 -0.51922 -0.50370 -0.49911 -0.49350 -0.48904 -0.48350 -0.47814 -0.47761 -0.47627 -0.47222 -0.46786 -0.44673 -0.44068 -0.43616 -0.42899 -0.42408 -0.42125 -0.41768 -0.40652 -0.40311 -0.39572 -0.38941 -0.37824 -0.37452 -0.37135 -0.36811 -0.36509 -0.36346 -0.35997 -0.35612 -0.33695 -0.32558 -0.31700 -0.30037 -0.28959 -0.28898 -0.28546 -0.28246 -0.26584 -0.24756 -0.24358 -0.05598 -0.04170 -0.02277 -0.01753 -0.00059 0.00200 0.01114 0.01284 0.01988 0.02125 0.02571 0.02894 0.03345 0.03773 0.03953 0.04070 0.04691 0.05269 0.05407 0.05558 0.05855 0.06277 0.06481 0.06717 0.07170 0.07556 0.07984 0.08460 0.08863 0.09179 0.09424 0.09680 0.10092 0.10686 0.10830 0.11160 0.11417 0.11766 0.11890 0.12356 0.12628 0.12967 0.13434 0.13584 0.13827 0.14095 0.14455 0.14731 0.15040 0.15322 0.15391 0.15736 0.15958 0.16128 0.16374 0.16788 0.17193 0.17375 0.17507 0.17706 0.18093 0.18347 0.18574 0.19169 0.19490 0.19723 0.20039 0.20125 0.20348 0.20753 0.20990 0.21174 0.21355 0.21779 0.21922 0.21998 0.22176 0.22464 0.23087 0.23118 0.23503 0.23932 0.24279 0.24548 0.24745 0.24989 0.25363 0.25813 0.26108 0.26337 0.26550 0.26816 0.27016 0.27039 0.27228 0.27467 0.27807 0.28248 0.28390 0.28962 0.29238 0.29748 0.30021 0.30138 0.30450 0.30554 0.31006 0.31270 0.31651 0.31893 0.32091 0.32473 0.32640 0.33006 0.33492 0.33748 0.33806 0.34365 0.34770 0.35258 0.35309 0.35786 0.35942 0.36318 0.36667 0.36858 0.37525 0.37725 0.38547 0.38690 0.39319 0.39693 0.39943 0.40840 0.41214 0.41437 0.42022 0.43508 0.43621 0.44436 0.44522 0.44805 0.45154 0.45460 0.45666 0.45880 0.46835 0.47183 0.47950 0.48454 0.49053 0.49478 0.49618 0.50366 0.51231 0.51419 0.52447 0.53108 0.53840 0.54485 0.55025 0.55522 0.55797 0.56714 0.57013 0.57397 0.58091 0.58579 0.59254 0.59931 0.60393 0.61298 0.61481 0.61629 0.62358 0.62466 0.63066 0.63977 0.64482 0.64665 0.65254 0.65495 0.66191 0.66706 0.67294 0.67859 0.68192 0.68400 0.69132 0.69359 0.69592 0.70510 0.71509 0.71982 0.72193 0.72637 0.72954 0.73348 0.73892 0.74430 0.74811 0.75301 0.75618 0.75970 0.76547 0.76738 0.77686 0.78075 0.79108 0.80061 0.80612 0.80858 0.81696 0.82586 0.83277 0.83957 0.84263 0.84894 0.85666 0.86726 0.87863 0.89079 0.90511 0.91639 0.91785 0.93686 0.93835 0.94654 0.95198 0.95948 0.96085 0.96849 0.98070 0.99026 0.99209 1.00456 1.00689 1.01159 1.01724 1.02325 1.03227 1.04337 1.05333 1.05655 1.06044 1.06320 1.07500 1.07979 1.08239 1.09228 1.09425 1.10123 1.10218 1.11104 1.11777 1.12740 1.13325 1.14806 1.15346 1.16690 1.18032 1.18629 1.19086 1.19848 1.21392 1.22136 1.22835 1.24380 1.24907 1.25860 1.27262 1.28641 1.29033 1.29523 1.30061 1.31049 1.32787 1.33254 1.33596 1.34372 1.35207 1.35593 1.36031 1.36971 1.38037 1.38578 1.39936 1.41186 1.41454 1.43119 1.43929 1.45278 1.45444 1.46108 1.47212 1.47882 1.48479 1.48579 1.49533 1.50752 1.51606 1.53106 1.53151 1.54064 1.54723 1.55004 1.55729 1.56412 1.56836 1.57686 1.58222 1.58312 1.59266 1.59766 1.60050 1.60884 1.61109 1.61806 1.62395 1.63205 1.64015 1.64443 1.65380 1.66061 1.67289 1.67905 1.68471 1.68772 1.69854 1.70520 1.71007 1.71129 1.71780 1.72633 1.73814 1.74235 1.75336 1.75931 1.76254 1.77187 1.77727 1.79016 1.79410 1.80808 1.80992 1.81685 1.83326 1.83995 1.84281 1.85478 1.86220 1.87704 1.88697 1.89920 1.91701 1.91943 1.93645 1.93859 1.94368 1.95501 1.96511 1.97360 1.98225 1.98586 1.99770 1.99954 2.00606 2.01095 2.02306 2.04165 2.04221 2.05591 2.06682 2.08200 2.09643 2.10137 2.10919 2.11656 2.12603 2.13115 2.13319 2.14762 2.15211 2.16496 2.17897 2.19404 2.20245 2.20743 2.22511 2.23008 2.27402 2.28201 2.29153 2.31180 2.32758 2.33923 2.36217 2.36688 2.37876 2.40194 2.41486 2.43092 2.43567 2.43799 2.44849 2.45350 2.46928 2.48181 2.48790 2.49758 2.50349 2.51638 2.52247 2.53346 2.53453 2.53929 2.54639 2.54797 2.55414 2.56460 2.57320 2.59102 2.60367 2.60714 2.61852 2.62922 2.64482 2.64888 2.66710 2.67489 2.68262 2.68914 2.70034 2.71579 2.72162 2.73355 2.74380 2.75036 2.76000 2.76196 2.76969 2.77874 2.78267 2.79266 2.79638 2.81346 2.81767 2.82639 2.83219 2.84654 2.85023 2.85174 2.86198 2.86624 2.87061 2.88734 2.89020 2.90032 2.90253 2.92424 2.96875 2.97488 2.99600 3.00293 3.01879 3.02244 3.03435 3.04335 3.04526 3.05271 3.06798 3.08001 3.09784 3.10675 3.11611 3.13183 3.13735 3.14432 3.15170 3.17479 3.18973 3.20771 3.22663 3.22902 3.23984 3.25092 3.25499 3.26575 3.30005 3.32105 3.34154 3.35475 3.36780 3.37410 3.38542 3.40879 3.44525 3.46207 3.47640 3.52676 3.55691 3.56907 3.58450 3.61145 3.66241 3.68087 3.72553 3.78330 3.78810 3.79231 3.79769 3.80086 3.80504 3.81326 3.82389 3.84387 3.86040 3.88889 3.90505 3.95176 3.98737 3.99265 3.99751 4.01464 4.03461 4.04825 4.07118 4.07799 4.08218 4.12722 4.13958 4.15432 4.19397 4.23781 4.29488 4.30189 4.30388 4.44411 4.46464 4.61275 4.70527 4.84798 4.91002 5.00824 5.03150 5.04189 5.15298 5.17605 5.22537 5.24464 5.26289 5.35706 5.38507 5.42999 5.45984 5.46493 5.63355 5.73049 5.74464 5.83233 5.90512 5.97855 23.58456 23.73571 23.85636 23.89870 23.90557 23.91707 23.91998 23.93034 23.93895 23.94447 23.95696 23.97214 23.99213 24.06021 24.07542 24.10435 24.17613 35.56883 35.64803 35.72304 49.92331 49.92756 49.93838 49.97888 50.00299 50.02741 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.024327 0.127875 -0.159585 0.069940 -0.210771 -0.209058 -0.283458 -0.007973 -0.275351 0.751656 0.319201 -0.278752 -0.482858 -0.254379 0.235830 -0.365734 -0.311483 -0.721314 -0.267078 0.185937 0.149994 -0.356179 -0.286554 -0.257047 -0.238230 -0.259692 0.168948 0.167303 0.173581 0.196971 0.191192 0.178576 0.168819 0.192933 0.195663 0.191042 0.173993 0.162366 0.165935 0.176517 0.183614 0.180591 0.180946 0.182013 0.178386 -0.00000 2.6902 0.2554 4.4119 5.1737 -133.5256 -129.6104 -148.4339 0.3652 9.0294 3.3433 3.6644 7.5795 -11.2439 0.3652 9.0294 3.3433 -6.7194 -3.1581 23.8496 45.7469 -2.7771 -54.8919 -6.1293 -23.3563 3.2515 17.8510 -7598.0521 -2077.3045 -1669.8972 -93.0658 288.1407 -56.6238 34.0006 63.9640 4.2255 -1631.3968 -1461.1610 -711.1688 125.7228 -32.0656 -51.0812 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS9 APULGAR 2022-06-27T00:00:00.000 0 Wavefunction pyriminobac_methyl_Z CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1275.2108105 RMSD=7.659e-09 Dipole=-1.0282294,-0.1546857,1.7498731 Quadrupole=2.51111,5.7903109,-8.301421,1.0584414,-7.0537584,-0.7740147 PG=C01 [X(C17H19N3O6)] 0 1.0076016547 -1.5412462048 -1.1621271675 0 -0.8667207375 1.3957708013 0.60748828 0 -0.1183417025 1.1621217914 -1.5025974456 0 -4.4631423444 1.9587397379 -0.4554780074 0 2.3113152465 0.5822673271 2.7173965099 0 5.1304532334 0.3871540718 -1.0089343932 0 -3.5196503541 0.9613014745 -0.7233002545 0 1.6289513697 -0.5326241052 0.8139013166 0 3.0473931586 -0.6079469749 -1.0983253568 0 -2.4751678699 -1.0035854902 -0.0018528852 0 -1.1619479724 -0.7010048886 -0.40801922 0 -0.2774479309 -1.755973575 -0.6685540495 0 -2.857090271 -2.3402279117 0.1619821864 0 -3.4858545368 0.0676965881 0.1965490619 0 -0.6634697651 -3.0793799814 -0.5140857683 0 -1.9590758191 -3.3695312527 -0.0954935387 0 -0.6750139059 0.7102293908 -0.5231957434 0 -4.3777354888 0.0715797806 1.4039568971 0 1.9309351893 -0.8586900594 -0.43059744 0 2.5577147661 0.1810881307 1.4635330348 0 3.9661339859 0.0865794436 -0.4189994532 0 3.7741269783 0.5310419754 0.8889101632 0 -0.3839672036 2.758281223 0.6239949545 0 -4.4789410669 2.9018270011 -1.5350463288 0 1.0502149667 0.2108792557 3.3213853456 0 5.3436548808 -0.0394392581 -2.372939716 0 -3.8705084803 -2.5719735062 0.4674339618 0 0.0573058838 -3.8618665688 -0.7173728779 0 -2.2675032308 -4.4015984482 0.0236627264 0 -5.4303610435 0.0811842101 1.1076358126 0 -4.1982100917 0.9848114563 1.9802655841 0 -4.1884052256 -0.7882894006 2.0445219302 0 4.5197534914 1.1069107221 1.4170038314 0 -0.8947589656 3.348927383 -0.1382958988 0 0.6935061085 2.7780647867 0.4512791882 0 -0.6186117369 3.1350085465 1.6172454196 0 -5.2184577059 3.6529195877 -1.2544654212 0 -3.4979426452 3.3705687628 -1.6549510891 0 -4.7772317339 2.4171705432 -2.4692998455 0 0.9730380455 -0.8743385497 3.4093976659 0 0.2138765975 0.5969648081 2.7384537502 0 1.0701138878 0.6673037336 4.3094952619 0 4.6001854777 0.4054449889 -3.0364017535 0 6.3392436856 0.3213186209 -2.6257064643 0 5.3057179449 -1.1274987208 -2.4477713736 Gaussian 16 27-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H19N3O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.19839999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0076,-1.5412,-1.1621;-.8667,1.3958,.6075;-.1183,1.1621,-1.5026;-4.4631,1.9587,-.4555;2.3113,.5823,2.7174;5.1305,.3872,-1.0089;-3.5196,.9613,-.7233;1.629,-.5326,.8139;3.0474,-.6079,-1.0983;-2.4752,-1.0036,-.0019;-1.1619,-.701,-.408;-.2774,-1.756,-.6686;-2.8571,-2.3402,.162;-3.4859,.0677,.1965;-.6635,-3.0794,-.5141;-1.9591,-3.3695,-.0955;-.675,.7102,-.5232;-4.3777,.0716,1.404;1.9309,-.8587,-.4306;2.5577,.1811,1.4635;3.9661,.0866,-.419;3.7741,.531,.8889;-.384,2.7583,.624;-4.4789,2.9018,-1.535;1.0502,.2109,3.3214;5.3437,-.0394,-2.3729;-3.8705,-2.572,.4674;.0573,-3.8619,-.7174;-2.2675,-4.4016,.0237;-5.4304,.0812,1.1076;-4.1982,.9848,1.9803;-4.1884,-.7883,2.0445;4.5198,1.1069,1.417;-.8948,3.3489,-.1383;.6935,2.7781,.4513;-.6186,3.135,1.6172;-5.2185,3.6529,-1.2545;-3.4979,3.3706,-1.655;-4.7772,2.4172,-2.4693;.973,-.8743,3.4094;.2139,.597,2.7385;1.0701,.6673,4.3095;4.6002,.4054,-3.0364;6.3392,.3213,-2.6257;5.3057,-1.1275,-2.4478; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyriminobac_methyl_Z CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 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 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 712 A 686 A 686 1088 712 95 95 2466.4005273260 45 45 45 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 -0.0489654275 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.907773 0.000000 2.948197 2.251028 0.000000 6.532863 3.792239 4.539642 0.000000 4.610822 3.900438 4.903857 7.606253 0.000000 4.554130 6.292553 5.328614 9.737211 4.676660 0.000000 5.191467 2.999633 3.495216 1.398853 6.781019 8.673841 0.000000 2.303928 3.160647 3.360262 6.703120 2.309090 4.053300 5.576998 0.000000 2.244074 4.716458 3.649446 7.962994 4.064253 2.310272 6.762340 2.382071 0.000000 3.710121 2.952170 3.535131 3.596274 5.728845 7.797041 2.339276 4.210826 5.644241 0.000000 2.445737 2.348379 2.399678 4.239620 4.845469 6.414008 2.901969 3.051321 4.266584 1.407506 0.000000 1.393225 3.450945 3.039116 5.600405 4.861453 5.827028 4.230657 2.707142 3.543619 2.416723 1.401134 0.000000 4.162629 4.256493 4.747423 4.630527 6.464019 8.521180 3.481782 4.880266 6.281090 1.399757 2.425997 2.772309 0.000000 4.962444 2.965217 3.927468 2.226269 6.342447 8.706090 1.282885 5.186786 6.694514 1.486101 2.521299 3.790521 2.488903 0.000000 2.361841 4.618031 4.389152 6.310594 5.718346 6.769880 4.952640 3.674875 4.496645 2.802420 2.432365 1.387183 2.411511 4.286601 0.000000 3.644380 4.939183 5.089609 5.898340 6.462608 8.075177 4.646036 4.663580 5.804890 2.423390 2.802520 2.399966 1.390032 3.772384 1.392121 0.000000 2.882459 1.336101 1.213803 3.989145 4.408625 5.834704 2.862697 2.939519 3.990574 2.539589 1.497315 2.502268 3.812639 2.971819 3.789638 4.298394 0.000000 6.179632 3.836023 5.270652 2.650691 6.835885 9.814646 2.460313 6.065766 7.864840 2.598470 3.771132 4.944453 3.109932 1.501100 5.234807 4.465368 4.222788 0.000000 1.361456 3.739932 3.071221 6.987328 3.482946 3.481884 5.753862 1.321473 1.324844 4.429284 3.096983 2.395558 5.046909 5.531104 3.416046 4.642069 3.043198 6.635534 0.000000 3.501911 3.732965 4.113592 7.492335 1.339340 3.574149 6.505793 1.339406 2.724973 5.374078 4.256370 4.041800 6.113197 6.175989 4.991759 5.953055 3.831138 6.936571 2.249827 0.000000 3.457596 5.111178 4.360495 8.634756 3.580658 1.339406 7.542858 2.714015 1.337137 6.546208 5.188221 4.633062 7.265213 7.477392 5.609418 6.867130 4.684021 8.540700 2.244037 2.352978 0.000000 4.019303 4.729104 4.611820 8.467485 2.342179 2.337122 7.482214 2.395577 2.403028 6.496324 5.250219 4.906261 7.262621 7.307625 5.890315 7.003794 4.671296 8.181029 2.658912 1.390078 1.394647 0.000000 4.859283 1.445600 2.672205 4.294671 4.047458 6.220734 3.857052 3.862378 5.106086 4.349304 3.692827 4.696863 5.685472 4.128397 5.954128 6.367787 2.365433 4.876155 4.421925 4.000030 5.210490 4.724460 0.000000 7.069803 4.461703 4.694939 1.433573 8.340936 9.946901 2.311884 7.390491 8.315945 4.649520 5.025239 6.332334 5.743644 3.466546 7.167637 6.910280 4.505197 4.081456 7.513176 8.118400 8.971648 8.922405 4.631509 0.000000 4.813901 3.527584 5.053830 6.907736 1.446757 5.952402 6.148681 2.678658 4.918642 4.994713 4.430988 4.642286 5.635336 5.510084 5.336043 5.792256 4.243415 5.758349 3.999628 2.392709 4.744314 3.665943 3.977694 7.835668 0.000000 4.745824 7.036444 5.659916 10.190321 5.957611 1.444973 9.070886 4.919168 2.687129 8.227127 6.827990 6.119495 8.886601 9.196412 6.984420 8.343030 6.340972 10.429895 4.011299 4.746432 2.394019 3.664496 7.043757 10.287687 7.135939 0.000000 5.245362 4.978489 5.648296 4.661582 7.295650 9.589234 3.744994 5.875631 7.359780 2.151057 3.406353 3.855698 1.083524 2.681268 3.392041 2.146290 4.686725 2.850040 6.115435 7.063541 8.322658 8.261162 6.371193 5.860257 6.332679 9.969065 0.000000 2.546792 5.500167 5.088014 7.374449 6.052150 6.623897 6.004798 3.987321 4.435509 3.885249 3.401959 2.132892 3.403286 5.369423 1.083111 2.166777 4.634443 6.296160 3.551309 5.230093 5.564008 5.974324 6.769073 8.184967 5.821056 6.730330 4.300618 0.000000 4.507108 5.992707 6.156570 6.745688 7.284277 8.872889 5.557564 5.547594 6.625615 3.404448 3.886257 3.382132 2.148486 4.635609 2.147175 1.083738 5.381994 5.134941 5.512299 6.808595 7.694019 7.847349 7.427785 7.788456 6.569412 9.094057 2.472668 2.499036 0.000000 7.016514 4.775468 6.016585 2.627556 7.923129 10.775170 2.788862 7.092033 8.787120 3.337792 4.596562 5.751740 3.657762 2.147409 5.944947 5.040315 5.066422 1.093581 7.578800 7.996624 9.519704 9.218070 5.732962 3.980577 6.849480 11.322914 3.143604 6.999485 5.592317 0.000000 6.584533 3.626600 5.367225 2.636583 6.563484 9.814095 2.787519 6.133419 8.032021 3.294145 4.214827 5.468137 4.020030 2.128425 5.935809 5.318157 4.330777 1.094693 6.839384 6.823159 8.556857 8.059474 4.419628 4.013873 5.472069 10.537869 3.879016 6.991206 6.047259 1.759608 0.000000 6.152075 4.227147 5.740346 3.724466 6.676642 9.876557 3.342026 5.951591 7.890931 2.677533 3.896411 4.857240 2.779365 2.154366 4.921457 4.026461 4.602461 1.088827 6.601326 6.840130 8.563343 8.153404 5.391642 5.149241 5.483782 10.532564 2.402040 5.924610 4.563961 1.782188 1.774292 0.000000 5.099006 5.454618 5.480789 9.215434 2.616003 2.603110 8.320704 3.377654 3.381636 7.442867 6.235463 5.963120 8.238669 8.164511 6.936854 8.018816 5.559437 8.957533 3.738876 2.170002 2.172206 1.080031 5.234727 9.639130 4.057985 4.044330 9.210449 7.011259 8.851662 10.007627 8.736994 8.934069 0.000000 5.346120 2.090885 2.691888 3.842732 5.107671 6.770029 3.596254 4.726757 5.667369 4.632567 4.067689 5.169358 6.025562 4.194326 6.443435 6.802374 2.675661 5.025005 5.076813 4.951832 5.860886 5.549246 1.091265 3.872618 5.059611 7.442612 6.654251 7.296390 7.872821 5.727319 4.581499 5.720958 6.063212 0.000000 4.621491 2.090322 2.662330 5.299484 3.546001 5.247397 4.736133 3.459366 4.405353 4.954463 4.035471 4.770145 6.235972 4.987789 6.089579 6.717744 2.664281 5.826675 3.941437 3.353240 4.325687 3.838080 1.091408 5.542113 3.867194 6.126861 7.032311 6.771941 7.778046 6.723520 5.429774 6.252229 4.285505 1.787755 0.000000 5.677750 2.026355 3.725047 4.523296 4.038724 6.891972 4.314995 4.375892 5.901155 4.816248 4.371717 5.409527 6.091534 4.432591 6.569871 6.858524 3.234845 4.853978 5.161732 4.340314 5.870188 5.158223 1.087901 4.989335 3.773540 7.845210 6.668324 7.406995 7.877740 5.721755 4.191498 5.321490 5.527755 1.789956 1.791240 0.000000 8.108742 5.243969 5.681270 2.019685 9.049976 10.854744 3.226901 8.287577 9.300734 5.547767 6.010691 7.349353 6.595468 4.238063 8.162104 7.828257 5.462331 4.538724 8.493951 8.939239 9.888049 9.757395 5.263201 1.090757 8.490130 11.244675 6.597818 9.197508 8.672774 4.287391 4.315460 5.627492 10.414013 4.475781 6.215002 5.447342 0.000000 6.683467 3.992717 4.040068 2.088925 7.787138 9.152449 2.583218 6.900376 7.679833 4.786651 4.856894 6.134004 6.027034 3.786445 7.137062 7.087240 4.040693 4.584134 6.989877 7.521218 8.247703 8.210794 3.907088 1.093825 7.445354 9.503552 6.321165 8.113382 8.046012 4.710221 4.404204 5.608827 8.879443 3.012852 4.728161 4.365009 1.788933 0.000000 7.130362 5.079565 4.920865 2.089088 8.973081 10.218408 2.597995 7.779452 8.500333 4.805139 5.200209 6.395770 5.765711 3.780798 7.138485 6.860239 4.850687 4.545713 7.738674 8.617928 9.278029 9.378741 5.383828 1.093937 8.506403 10.415208 5.859873 8.115929 7.681745 4.321791 4.710154 5.567430 10.161401 4.623348 6.212004 5.874459 1.788177 1.791288 0.000000 4.620043 4.048309 5.428257 7.246769 2.095603 6.196541 6.374403 2.698813 4.969254 4.852160 4.377314 4.355535 5.231101 5.575980 4.788955 5.206490 4.548870 5.792006 3.957698 2.722410 4.953646 4.021698 4.774501 8.272305 1.091513 7.296216 5.915831 5.176304 5.865652 6.871292 5.678086 5.339549 4.524839 5.823295 4.708360 4.671191 8.976765 7.978505 8.857693 0.000000 4.518460 2.519285 4.291420 5.824958 2.097596 6.185440 5.104479 2.642406 4.919502 4.159568 3.671227 4.169583 4.969522 4.519891 4.986408 5.337234 3.382501 4.810386 3.887172 2.700362 4.930460 4.012548 3.082149 6.752609 1.090107 7.269524 5.646406 5.643441 6.205882 5.897713 4.493527 4.666964 4.532863 4.132561 3.196625 2.896862 7.402197 6.385334 7.439423 1.786400 0.000000 5.900869 4.241090 5.952957 7.415504 2.020542 6.697054 6.817727 3.737821 5.897493 5.826544 5.395305 5.698173 6.455234 6.167066 6.349007 6.698952 5.138309 6.202911 5.053528 3.247901 5.575198 4.362414 4.479894 8.363239 1.088614 7.963515 7.047276 6.841679 7.429793 7.269912 5.769000 5.907697 4.523248 5.552898 4.413953 4.023627 8.911661 7.984322 9.121708 1.787809 1.790604 0.000000 4.495461 6.644226 5.018926 9.550801 6.194868 2.095744 8.461155 4.953084 2.682213 7.826524 6.429215 5.836929 8.566174 8.714935 6.797952 8.119316 5.851224 10.021543 3.938674 4.946861 2.711917 4.013256 6.616352 9.535016 7.284340 1.091261 9.638181 6.650233 8.923946 10.857719 10.144673 10.221551 4.509029 6.874411 5.749381 7.506184 10.494148 8.733845 9.607528 7.506156 7.254333 8.154274 0.000000 5.834177 7.970817 6.608232 11.139236 6.696346 2.019767 10.061139 5.894656 3.746026 9.291600 7.888673 7.205983 9.971339 10.225556 8.066083 9.427961 7.332913 11.452257 5.064001 5.571490 3.249047 4.356184 7.854993 11.175047 7.959518 1.088685 11.053402 7.784826 10.168638 12.349863 11.519251 11.570378 4.502356 8.227054 6.883153 8.621557 12.106210 10.344589 11.313403 8.163837 8.146798 8.716677 1.788874 0.000000 4.505316 7.334882 5.962897 10.436701 6.210371 2.096460 9.231685 4.950858 2.681598 8.157209 6.795086 5.893415 8.655228 9.258114 6.571163 7.958464 6.546021 10.490132 3.940864 4.956029 2.717423 4.028644 7.543709 10.621115 7.292718 1.091289 9.735916 6.165783 8.612862 11.373884 10.695514 10.508765 4.532859 7.988616 6.703016 8.354102 11.620441 9.917944 10.687891 7.289899 7.469776 8.174491 1.787226 1.788549 0.000000 C17H19N3O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.19839999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1865,1.5661,-.9993;.9715,-1.3339,.4853;.15,-.9961,-1.5831;4.5724,-1.503,-.692;-2.2053,-.9645,2.7179;-5.1298,-.7108,-.9227;3.5427,-.5708,-.8581;-1.669,.3533,.8992;-3.1395,.4612,-.9716;2.3587,1.2343,.0431;1.0646,.855,-.3603;.0891,1.8487,-.5155;2.6328,2.581,.3085;3.4596,.24,.1326;.3682,3.1834,-.2606;1.646,3.5478,.1545;.6934,-.5786,-.5812;4.3808,.215,1.3175;-2.0302,.7513,-.308;-2.5177,-.4864,1.5064;-3.979,-.3609,-.3335;-3.7159,-.8909,.9294;.6039,-2.7293,.3994;4.6373,-2.3517,-1.8455;-.9636,-.5371,3.3251;-5.4141,-.1958,-2.2425;3.6314,2.8726,.6117;-.4201,3.9158,-.3845;1.871,4.5894,.3518;5.4223,.3184,1.0005;4.293,-.7535,1.8203;4.1381,1.0016,2.0302;-4.3968,-1.5684,1.4232;1.1412,-3.2115,-.4189;-.4725,-2.8264,.2472;.8954,-3.1632,1.3535;5.4438,-3.0575,-1.6424;3.6957,-2.8908,-1.9839;4.8693,-1.7702,-2.7425;-.9743,.5401,3.5004;-.1141,-.803,2.6958;-.9191,-1.0714,4.2726;-4.6544,-.5215,-2.955;-6.3828,-.6182,-2.5041;-5.4685,.894,-2.2285; 0.3396779 0.1329359 0.1252491 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= 686 RedAO= T EigKep= 1.31D-06 NBF= 686 NBsUse= 683 1.00D-06 EigRej= 9.56D-07 NBFU= 683 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= 700 700 700 700 700 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1275.21081054421 -1275.21081054 1 1.270210775927e+03 -7.914743122401e+03 2.902961056191e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245694038 LenY= 4245186382 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4387 279.32 0.0931 0.000 93 96 0.12600 93 97 -0.10261 95 96 0.64402 95 97 0.18688 -1275.04769042 2 Singlet-A 4.6348 267.50 0.0914 0.000 94 96 0.68633 94 97 0.10883 3 Singlet-A 4.8454 255.88 0.0846 0.000 93 96 0.38573 94 97 0.24337 95 96 -0.25364 95 97 0.45713 4 Singlet-A 4.9546 250.24 0.1073 0.000 93 96 0.11989 94 96 -0.12123 94 97 0.53642 95 97 -0.39703 5 Singlet-A 5.1079 242.73 0.1664 0.000 88 96 -0.12195 92 97 0.13480 93 96 0.48948 94 97 -0.32386 95 97 -0.26320 6 Singlet-A 5.2735 235.11 0.0020 0.000 88 96 -0.10624 89 96 0.44182 89 97 -0.13958 90 96 -0.25684 91 96 -0.12067 92 96 -0.36446 93 97 0.11434 7 Singlet-A 5.3045 233.73 0.0497 0.000 88 96 -0.24305 88 97 -0.16058 89 96 -0.27528 90 96 0.22133 91 96 -0.19451 91 97 -0.10880 92 96 -0.23181 92 97 -0.12130 93 97 0.30348 95 98 0.10965 8 Singlet-A 5.3452 231.95 0.1775 0.000 91 98 0.15862 91 99 -0.10794 94 98 -0.32959 94 99 -0.19554 95 98 0.48478 95 99 0.16189 9 Singlet-A 5.4362 228.07 0.0312 0.000 88 96 0.21704 89 96 0.10567 90 96 0.11159 91 96 0.32127 91 97 0.12805 93 97 0.44102 95 99 0.20503 10 Singlet-A 5.4786 226.31 0.0554 0.000 90 96 0.10105 91 96 0.12661 93 98 0.11284 94 98 0.28247 94 99 0.17374 95 98 0.40171 95 99 -0.33926 PT55489.900S 2022-06-27T23:53:59.000 -19.18512 -19.17734 -19.17321 -19.17257 -19.17152 -19.12471 -14.36397 -14.32058 -14.31964 -10.31979 -10.31555 -10.28938 -10.28883 -10.25833 -10.22686 -10.22040 -10.21766 -10.21749 -10.21053 -10.21026 -10.21002 -10.19068 -10.18827 -10.18773 -10.17875 -10.17091 -1.12396 -1.11659 -1.09570 -1.09436 -1.09304 -1.03335 -0.98728 -0.90622 -0.90335 -0.87054 -0.80827 -0.79014 -0.77539 -0.74191 -0.73693 -0.72746 -0.70092 -0.68750 -0.68459 -0.64823 -0.63721 -0.61862 -0.59241 -0.57164 -0.56444 -0.55325 -0.54090 -0.52450 -0.51922 -0.50370 -0.49911 -0.49350 -0.48904 -0.48350 -0.47814 -0.47761 -0.47627 -0.47222 -0.46786 -0.44673 -0.44068 -0.43616 -0.42899 -0.42408 -0.42125 -0.41768 -0.40652 -0.40311 -0.39572 -0.38941 -0.37824 -0.37452 -0.37135 -0.36811 -0.36509 -0.36346 -0.35997 -0.35612 -0.33695 -0.32558 -0.31700 -0.30037 -0.28959 -0.28898 -0.28546 -0.28246 -0.26584 -0.24756 -0.24358 -0.05598 -0.04170 -0.02277 -0.01753 -0.00059 0.00200 0.01114 0.01284 0.01988 0.02125 0.02571 0.02894 0.03345 0.03773 0.03953 0.04070 0.04691 0.05269 0.05407 0.05558 0.05855 0.06277 0.06481 0.06717 0.07170 0.07556 0.07984 0.08460 0.08863 0.09179 0.09424 0.09680 0.10092 0.10686 0.10830 0.11160 0.11417 0.11766 0.11890 0.12356 0.12628 0.12967 0.13434 0.13584 0.13827 0.14095 0.14455 0.14731 0.15040 0.15322 0.15391 0.15736 0.15958 0.16128 0.16374 0.16788 0.17193 0.17375 0.17507 0.17706 0.18093 0.18347 0.18574 0.19169 0.19490 0.19723 0.20039 0.20125 0.20348 0.20753 0.20990 0.21174 0.21355 0.21779 0.21922 0.21998 0.22176 0.22464 0.23087 0.23118 0.23503 0.23932 0.24279 0.24548 0.24745 0.24989 0.25363 0.25813 0.26108 0.26337 0.26550 0.26816 0.27016 0.27039 0.27228 0.27467 0.27807 0.28248 0.28390 0.28962 0.29238 0.29748 0.30021 0.30138 0.30450 0.30554 0.31006 0.31270 0.31651 0.31893 0.32091 0.32473 0.32640 0.33006 0.33492 0.33748 0.33806 0.34365 0.34770 0.35258 0.35309 0.35786 0.35942 0.36318 0.36667 0.36858 0.37525 0.37725 0.38547 0.38690 0.39319 0.39693 0.39943 0.40840 0.41214 0.41437 0.42022 0.43508 0.43621 0.44436 0.44522 0.44805 0.45154 0.45460 0.45666 0.45880 0.46835 0.47183 0.47950 0.48454 0.49053 0.49478 0.49618 0.50366 0.51231 0.51419 0.52447 0.53108 0.53840 0.54485 0.55025 0.55522 0.55797 0.56714 0.57013 0.57397 0.58091 0.58579 0.59254 0.59931 0.60393 0.61298 0.61481 0.61629 0.62358 0.62466 0.63066 0.63977 0.64482 0.64665 0.65254 0.65495 0.66191 0.66706 0.67294 0.67859 0.68192 0.68400 0.69132 0.69359 0.69592 0.70510 0.71509 0.71982 0.72193 0.72637 0.72954 0.73348 0.73892 0.74430 0.74811 0.75301 0.75618 0.75970 0.76547 0.76738 0.77686 0.78075 0.79108 0.80061 0.80612 0.80858 0.81696 0.82586 0.83277 0.83957 0.84263 0.84894 0.85666 0.86726 0.87863 0.89079 0.90511 0.91639 0.91785 0.93686 0.93835 0.94654 0.95198 0.95948 0.96085 0.96849 0.98070 0.99026 0.99209 1.00456 1.00689 1.01159 1.01724 1.02325 1.03227 1.04337 1.05333 1.05655 1.06044 1.06320 1.07500 1.07979 1.08239 1.09228 1.09425 1.10123 1.10218 1.11104 1.11777 1.12740 1.13325 1.14806 1.15346 1.16690 1.18032 1.18629 1.19086 1.19848 1.21392 1.22136 1.22835 1.24380 1.24907 1.25860 1.27262 1.28641 1.29033 1.29523 1.30061 1.31049 1.32787 1.33254 1.33596 1.34372 1.35207 1.35593 1.36031 1.36971 1.38037 1.38578 1.39936 1.41186 1.41454 1.43119 1.43929 1.45278 1.45444 1.46108 1.47212 1.47882 1.48479 1.48579 1.49533 1.50752 1.51606 1.53106 1.53151 1.54064 1.54723 1.55004 1.55729 1.56412 1.56836 1.57686 1.58222 1.58312 1.59266 1.59766 1.60050 1.60884 1.61109 1.61806 1.62395 1.63205 1.64015 1.64443 1.65380 1.66061 1.67289 1.67905 1.68471 1.68772 1.69854 1.70520 1.71007 1.71129 1.71780 1.72633 1.73814 1.74235 1.75336 1.75931 1.76254 1.77187 1.77727 1.79016 1.79410 1.80808 1.80992 1.81685 1.83326 1.83995 1.84281 1.85478 1.86220 1.87704 1.88697 1.89920 1.91701 1.91943 1.93645 1.93859 1.94368 1.95501 1.96511 1.97360 1.98225 1.98586 1.99770 1.99954 2.00606 2.01095 2.02306 2.04165 2.04221 2.05591 2.06682 2.08200 2.09643 2.10137 2.10919 2.11656 2.12603 2.13115 2.13319 2.14762 2.15211 2.16496 2.17897 2.19404 2.20245 2.20743 2.22511 2.23008 2.27402 2.28201 2.29153 2.31180 2.32758 2.33923 2.36217 2.36688 2.37876 2.40194 2.41486 2.43092 2.43567 2.43799 2.44849 2.45350 2.46928 2.48181 2.48790 2.49758 2.50349 2.51638 2.52247 2.53346 2.53453 2.53929 2.54639 2.54797 2.55414 2.56460 2.57320 2.59102 2.60367 2.60714 2.61852 2.62922 2.64482 2.64888 2.66710 2.67489 2.68262 2.68914 2.70034 2.71579 2.72162 2.73355 2.74380 2.75036 2.76000 2.76196 2.76969 2.77874 2.78267 2.79266 2.79638 2.81346 2.81767 2.82639 2.83219 2.84654 2.85023 2.85174 2.86198 2.86624 2.87061 2.88734 2.89020 2.90032 2.90253 2.92424 2.96875 2.97488 2.99600 3.00293 3.01879 3.02244 3.03435 3.04335 3.04526 3.05271 3.06798 3.08001 3.09784 3.10675 3.11611 3.13183 3.13735 3.14432 3.15170 3.17479 3.18973 3.20771 3.22663 3.22902 3.23984 3.25092 3.25499 3.26575 3.30005 3.32105 3.34154 3.35475 3.36780 3.37410 3.38542 3.40879 3.44525 3.46207 3.47640 3.52676 3.55691 3.56907 3.58450 3.61145 3.66241 3.68087 3.72553 3.78330 3.78810 3.79231 3.79769 3.80086 3.80504 3.81326 3.82389 3.84387 3.86040 3.88889 3.90505 3.95176 3.98737 3.99265 3.99751 4.01464 4.03461 4.04825 4.07118 4.07799 4.08218 4.12722 4.13958 4.15432 4.19397 4.23781 4.29488 4.30189 4.30388 4.44411 4.46464 4.61275 4.70527 4.84798 4.91002 5.00824 5.03150 5.04189 5.15298 5.17605 5.22537 5.24464 5.26289 5.35706 5.38507 5.42999 5.45984 5.46493 5.63355 5.73049 5.74464 5.83233 5.90512 5.97855 23.58456 23.73571 23.85636 23.89870 23.90557 23.91707 23.91998 23.93034 23.93895 23.94447 23.95696 23.97214 23.99213 24.06021 24.07542 24.10435 24.17613 35.56883 35.64803 35.72304 49.92331 49.92756 49.93838 49.97888 50.00299 50.02741 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.024327 0.127875 -0.159585 0.069940 -0.210771 -0.209058 -0.283458 -0.007973 -0.275351 0.751656 0.319201 -0.278752 -0.482858 -0.254379 0.235830 -0.365734 -0.311483 -0.721314 -0.267078 0.185937 0.149994 -0.356179 -0.286554 -0.257047 -0.238230 -0.259692 0.168948 0.167303 0.173581 0.196971 0.191192 0.178576 0.168819 0.192933 0.195663 0.191042 0.173993 0.162366 0.165935 0.176517 0.183614 0.180591 0.180946 0.182013 0.178386 -0.00000 2.6902 0.2554 4.4119 5.1737 -133.5256 -129.6104 -148.4339 0.3652 9.0294 3.3433 3.6644 7.5795 -11.2439 0.3652 9.0294 3.3433 -6.7194 -3.1581 23.8496 45.7469 -2.7771 -54.8919 -6.1293 -23.3563 3.2515 17.8510 -7598.0521 -2077.3045 -1669.8972 -93.0658 288.1407 -56.6238 34.0006 63.9640 4.2255 -1631.3968 -1461.1610 -711.1688 125.7228 -32.0656 -51.0812 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS9 APULGAR 2022-06-27T00:00:00.000 0 Electronic spectrum pyriminobac_methyl_Z CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1275.2108105 RMSD=7.096e-09 PG=C01 [X(C17H19N3O6)] 0 1.0076016547 -1.5412462048 -1.1621271675 0 -0.8667207375 1.3957708013 0.60748828 0 -0.1183417025 1.1621217914 -1.5025974456 0 -4.4631423444 1.9587397379 -0.4554780074 0 2.3113152465 0.5822673271 2.7173965099 0 5.1304532334 0.3871540718 -1.0089343932 0 -3.5196503541 0.9613014745 -0.7233002545 0 1.6289513697 -0.5326241052 0.8139013166 0 3.0473931586 -0.6079469749 -1.0983253568 0 -2.4751678699 -1.0035854902 -0.0018528852 0 -1.1619479724 -0.7010048886 -0.40801922 0 -0.2774479309 -1.755973575 -0.6685540495 0 -2.857090271 -2.3402279117 0.1619821864 0 -3.4858545368 0.0676965881 0.1965490619 0 -0.6634697651 -3.0793799814 -0.5140857683 0 -1.9590758191 -3.3695312527 -0.0954935387 0 -0.6750139059 0.7102293908 -0.5231957434 0 -4.3777354888 0.0715797806 1.4039568971 0 1.9309351893 -0.8586900594 -0.43059744 0 2.5577147661 0.1810881307 1.4635330348 0 3.9661339859 0.0865794436 -0.4189994532 0 3.7741269783 0.5310419754 0.8889101632 0 -0.3839672036 2.758281223 0.6239949545 0 -4.4789410669 2.9018270011 -1.5350463288 0 1.0502149667 0.2108792557 3.3213853456 0 5.3436548808 -0.0394392581 -2.372939716 0 -3.8705084803 -2.5719735062 0.4674339618 0 0.0573058838 -3.8618665688 -0.7173728779 0 -2.2675032308 -4.4015984482 0.0236627264 0 -5.4303610435 0.0811842101 1.1076358126 0 -4.1982100917 0.9848114563 1.9802655841 0 -4.1884052256 -0.7882894006 2.0445219302 0 4.5197534914 1.1069107221 1.4170038314 0 -0.8947589656 3.348927383 -0.1382958988 0 0.6935061085 2.7780647867 0.4512791882 0 -0.6186117369 3.1350085465 1.6172454196 0 -5.2184577059 3.6529195877 -1.2544654212 0 -3.4979426452 3.3705687628 -1.6549510891 0 -4.7772317339 2.4171705432 -2.4692998455 0 0.9730380455 -0.8743385497 3.4093976659 0 0.2138765975 0.5969648081 2.7384537502 0 1.0701138878 0.6673037336 4.3094952619 0 4.6001854777 0.4054449889 -3.0364017535 0 6.3392436856 0.3213186209 -2.6257064643 0 5.3057179449 -1.1274987208 -2.4477713736 Gaussian 16 27-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H19N3O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.19839999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0076,-1.5412,-1.1621;-.8667,1.3958,.6075;-.1183,1.1621,-1.5026;-4.4631,1.9587,-.4555;2.3113,.5823,2.7174;5.1305,.3872,-1.0089;-3.5196,.9613,-.7233;1.629,-.5326,.8139;3.0474,-.6079,-1.0983;-2.4752,-1.0036,-.0019;-1.1619,-.701,-.408;-.2774,-1.756,-.6686;-2.8571,-2.3402,.162;-3.4859,.0677,.1965;-.6635,-3.0794,-.5141;-1.9591,-3.3695,-.0955;-.675,.7102,-.5232;-4.3777,.0716,1.404;1.9309,-.8587,-.4306;2.5577,.1811,1.4635;3.9661,.0866,-.419;3.7741,.531,.8889;-.384,2.7583,.624;-4.4789,2.9018,-1.535;1.0502,.2109,3.3214;5.3437,-.0394,-2.3729;-3.8705,-2.572,.4674;.0573,-3.8619,-.7174;-2.2675,-4.4016,.0237;-5.4304,.0812,1.1076;-4.1982,.9848,1.9803;-4.1884,-.7883,2.0445;4.5198,1.1069,1.417;-.8948,3.3489,-.1383;.6935,2.7781,.4513;-.6186,3.135,1.6172;-5.2185,3.6529,-1.2545;-3.4979,3.3706,-1.655;-4.7772,2.4172,-2.4693;.973,-.8743,3.4094;.2139,.597,2.7385;1.0701,.6673,4.3095;4.6002,.4054,-3.0364;6.3392,.3213,-2.6257;5.3057,-1.1275,-2.4478; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyriminobac_methyl_Z CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 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 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 1341 A 1185 A 1185 1717 1341 95 95 2466.4005273260 45 45 45 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 -0.0489654275 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.907773 0.000000 2.948197 2.251028 0.000000 6.532863 3.792239 4.539642 0.000000 4.610822 3.900438 4.903857 7.606253 0.000000 4.554130 6.292553 5.328614 9.737211 4.676660 0.000000 5.191467 2.999633 3.495216 1.398853 6.781019 8.673841 0.000000 2.303928 3.160647 3.360262 6.703120 2.309090 4.053300 5.576998 0.000000 2.244074 4.716458 3.649446 7.962994 4.064253 2.310272 6.762340 2.382071 0.000000 3.710121 2.952170 3.535131 3.596274 5.728845 7.797041 2.339276 4.210826 5.644241 0.000000 2.445737 2.348379 2.399678 4.239620 4.845469 6.414008 2.901969 3.051321 4.266584 1.407506 0.000000 1.393225 3.450945 3.039116 5.600405 4.861453 5.827028 4.230657 2.707142 3.543619 2.416723 1.401134 0.000000 4.162629 4.256493 4.747423 4.630527 6.464019 8.521180 3.481782 4.880266 6.281090 1.399757 2.425997 2.772309 0.000000 4.962444 2.965217 3.927468 2.226269 6.342447 8.706090 1.282885 5.186786 6.694514 1.486101 2.521299 3.790521 2.488903 0.000000 2.361841 4.618031 4.389152 6.310594 5.718346 6.769880 4.952640 3.674875 4.496645 2.802420 2.432365 1.387183 2.411511 4.286601 0.000000 3.644380 4.939183 5.089609 5.898340 6.462608 8.075177 4.646036 4.663580 5.804890 2.423390 2.802520 2.399966 1.390032 3.772384 1.392121 0.000000 2.882459 1.336101 1.213803 3.989145 4.408625 5.834704 2.862697 2.939519 3.990574 2.539589 1.497315 2.502268 3.812639 2.971819 3.789638 4.298394 0.000000 6.179632 3.836023 5.270652 2.650691 6.835885 9.814646 2.460313 6.065766 7.864840 2.598470 3.771132 4.944453 3.109932 1.501100 5.234807 4.465368 4.222788 0.000000 1.361456 3.739932 3.071221 6.987328 3.482946 3.481884 5.753862 1.321473 1.324844 4.429284 3.096983 2.395558 5.046909 5.531104 3.416046 4.642069 3.043198 6.635534 0.000000 3.501911 3.732965 4.113592 7.492335 1.339340 3.574149 6.505793 1.339406 2.724973 5.374078 4.256370 4.041800 6.113197 6.175989 4.991759 5.953055 3.831138 6.936571 2.249827 0.000000 3.457596 5.111178 4.360495 8.634756 3.580658 1.339406 7.542858 2.714015 1.337137 6.546208 5.188221 4.633062 7.265213 7.477392 5.609418 6.867130 4.684021 8.540700 2.244037 2.352978 0.000000 4.019303 4.729104 4.611820 8.467485 2.342179 2.337122 7.482214 2.395577 2.403028 6.496324 5.250219 4.906261 7.262621 7.307625 5.890315 7.003794 4.671296 8.181029 2.658912 1.390078 1.394647 0.000000 4.859283 1.445600 2.672205 4.294671 4.047458 6.220734 3.857052 3.862378 5.106086 4.349304 3.692827 4.696863 5.685472 4.128397 5.954128 6.367787 2.365433 4.876155 4.421925 4.000030 5.210490 4.724460 0.000000 7.069803 4.461703 4.694939 1.433573 8.340936 9.946901 2.311884 7.390491 8.315945 4.649520 5.025239 6.332334 5.743644 3.466546 7.167637 6.910280 4.505197 4.081456 7.513176 8.118400 8.971648 8.922405 4.631509 0.000000 4.813901 3.527584 5.053830 6.907736 1.446757 5.952402 6.148681 2.678658 4.918642 4.994713 4.430988 4.642286 5.635336 5.510084 5.336043 5.792256 4.243415 5.758349 3.999628 2.392709 4.744314 3.665943 3.977694 7.835668 0.000000 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8.146798 8.716677 1.788874 0.000000 4.505316 7.334882 5.962897 10.436701 6.210371 2.096460 9.231685 4.950858 2.681598 8.157209 6.795086 5.893415 8.655228 9.258114 6.571163 7.958464 6.546021 10.490132 3.940864 4.956029 2.717423 4.028644 7.543709 10.621115 7.292718 1.091289 9.735916 6.165783 8.612862 11.373884 10.695514 10.508765 4.532859 7.988616 6.703016 8.354102 11.620441 9.917944 10.687891 7.289899 7.469776 8.174491 1.787226 1.788549 0.000000 C17H19N3O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.19839999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1865,1.5661,-.9993;.9715,-1.3339,.4853;.15,-.9961,-1.5831;4.5724,-1.503,-.692;-2.2053,-.9645,2.7179;-5.1298,-.7108,-.9227;3.5427,-.5708,-.8581;-1.669,.3533,.8992;-3.1395,.4612,-.9716;2.3587,1.2343,.0431;1.0646,.855,-.3603;.0891,1.8487,-.5155;2.6328,2.581,.3085;3.4596,.24,.1326;.3682,3.1834,-.2606;1.646,3.5478,.1545;.6934,-.5786,-.5812;4.3808,.215,1.3175;-2.0302,.7513,-.308;-2.5177,-.4864,1.5064;-3.979,-.3609,-.3335;-3.7159,-.8909,.9294;.6039,-2.7293,.3994;4.6373,-2.3517,-1.8455;-.9636,-.5371,3.3251;-5.4141,-.1958,-2.2425;3.6314,2.8726,.6117;-.4201,3.9158,-.3845;1.871,4.5894,.3518;5.4223,.3184,1.0005;4.293,-.7535,1.8203;4.1381,1.0016,2.0302;-4.3968,-1.5684,1.4232;1.1412,-3.2115,-.4189;-.4725,-2.8264,.2472;.8954,-3.1632,1.3535;5.4438,-3.0575,-1.6424;3.6957,-2.8908,-1.9839;4.8693,-1.7702,-2.7425;-.9743,.5401,3.5004;-.1141,-.803,2.6958;-.9191,-1.0714,4.2726;-4.6544,-.5215,-2.955;-6.3828,-.6182,-2.5041;-5.4685,.894,-2.2285; 0.3396779 0.1329359 0.1252491 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= 1185 RedAO= T EigKep= 1.27D-06 NBF= 1185 NBsUse= 1180 1.00D-06 EigRej= 8.63D-07 NBFU= 1180 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= 1301 1300 1300 1301 1301 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1275.21623725174 -1275.30178981661 -0.085552564872 -1275.30186119526 -0.000071378648 -1275.30224790996 -0.000386714702 -1275.30229531129 -0.000047401336 -1275.30230182165 -0.000006510355 -1275.30230236943 -0.000000547780 -1275.30230241637 -0.000000046943 -1275.30230242410 -0.000000007728 -1275.30230242454 -0.000000000441 -1275.30230242475 -0.000000000210 -1275.30230242457 0.000000000176 -1275.30230242 12 1.269787100737e+03 -7.914874875070e+03 2.903424992169e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243091898 LenY= 4241292276 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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0.84472 0.85039 0.85666 0.86018 0.86471 0.87242 0.87392 0.87881 0.87958 0.88701 0.89634 0.89786 0.89914 0.90655 0.90715 0.91131 0.91413 0.92055 0.92535 0.92853 0.93929 0.94452 0.94949 0.95600 0.95905 0.96444 0.97035 0.97455 0.97752 0.97947 0.98256 0.99046 0.99643 0.99821 1.00743 1.00926 1.01555 1.01900 1.02874 1.03063 1.03498 1.04055 1.04323 1.04477 1.04881 1.05173 1.05463 1.05562 1.06583 1.06848 1.07836 1.08528 1.08955 1.09145 1.09582 1.09819 1.10351 1.10733 1.10938 1.11131 1.11895 1.12280 1.12632 1.12901 1.13150 1.13715 1.14429 1.14582 1.14976 1.15434 1.16113 1.16465 1.17005 1.17474 1.17820 1.18293 1.18503 1.19082 1.19229 1.19453 1.19998 1.20405 1.20915 1.21224 1.21830 1.22449 1.22685 1.22841 1.23320 1.23619 1.23938 1.24489 1.24738 1.25042 1.25474 1.25580 1.26006 1.26596 1.27029 1.27562 1.27687 1.28654 1.28769 1.29410 1.29739 1.29979 1.30187 1.30569 1.31380 1.32063 1.32634 1.32888 1.33414 1.33669 1.33931 1.34336 1.34820 1.35681 1.35987 1.36247 1.36715 1.37020 1.37914 1.38277 1.38736 1.39178 1.39690 1.40208 1.40703 1.41468 1.41627 1.41897 1.42423 1.42988 1.43542 1.43797 1.44488 1.44633 1.45704 1.46190 1.46664 1.47003 1.47324 1.47758 1.48327 1.48531 1.49190 1.49805 1.50319 1.50581 1.50708 1.51919 1.52427 1.53145 1.53652 1.54231 1.54991 1.55313 1.55592 1.56197 1.56725 1.58126 1.58595 1.59135 1.59563 1.59694 1.60874 1.61477 1.63021 1.63405 1.63763 1.63955 1.64322 1.64591 1.65396 1.66473 1.67861 1.68361 1.69718 1.70002 1.70829 1.72099 1.73023 1.73488 1.74015 1.76380 1.76692 1.77494 1.78135 1.78481 1.80053 1.80694 1.81719 1.81854 1.83400 1.83736 1.84555 1.85059 1.86232 1.87594 1.88037 1.88736 1.89776 1.90135 1.90750 1.92184 1.92920 1.93658 1.94176 1.94595 1.95414 1.96219 1.96480 1.96797 1.97551 1.98564 1.99028 1.99328 1.99770 1.99858 2.00037 2.00820 2.01675 2.01927 2.03051 2.03828 2.04862 2.05105 2.05641 2.06330 2.07629 2.08174 2.08748 2.09446 2.10286 2.10542 2.11230 2.12287 2.12794 2.12992 2.13577 2.13950 2.14659 2.16831 2.17082 2.18094 2.18331 2.18736 2.19173 2.19923 2.21684 2.21902 2.23422 2.24051 2.24619 2.25538 2.26282 2.27242 2.28945 2.29032 2.30068 2.31759 2.32288 2.33281 2.34421 2.34925 2.36760 2.38009 2.39033 2.40161 2.41026 2.42780 2.43661 2.43927 2.47304 2.47768 2.48927 2.50562 2.51694 2.53522 2.54996 2.55628 2.55932 2.57800 2.59287 2.59822 2.60848 2.63350 2.63880 2.65089 2.66982 2.67891 2.68658 2.69970 2.71160 2.72440 2.73431 2.74438 2.75506 2.76502 2.77905 2.78363 2.79010 2.79430 2.80068 2.80922 2.81827 2.82049 2.83061 2.83152 2.83687 2.85398 2.87296 2.87726 2.87852 2.88826 2.88934 2.89410 2.90749 2.90919 2.91208 2.92194 2.92398 2.93120 2.93307 2.93902 2.94132 2.94475 2.94875 2.95413 2.96045 2.96726 2.97288 2.97589 2.98339 2.98639 2.99273 2.99857 3.00413 3.01365 3.01568 3.02073 3.02844 3.04111 3.04780 3.05010 3.05339 3.06078 3.06391 3.06907 3.07891 3.08229 3.09623 3.10170 3.10374 3.10711 3.12162 3.12797 3.13841 3.14127 3.14544 3.15548 3.15684 3.16756 3.17496 3.19601 3.20276 3.21261 3.21340 3.21659 3.23193 3.23525 3.24800 3.26200 3.26788 3.27646 3.28271 3.28860 3.29525 3.30118 3.30956 3.31044 3.31343 3.33053 3.33242 3.33991 3.34672 3.35321 3.35572 3.36189 3.36773 3.37214 3.38214 3.38557 3.38966 3.39695 3.40969 3.41523 3.42218 3.43229 3.44074 3.44843 3.44970 3.45435 3.45821 3.46603 3.47231 3.48426 3.48844 3.49624 3.50440 3.51965 3.52312 3.52977 3.53400 3.53687 3.54539 3.55338 3.56146 3.57094 3.57873 3.58173 3.58941 3.59278 3.59457 3.59870 3.60199 3.60889 3.61816 3.62287 3.63182 3.65274 3.65369 3.65741 3.67170 3.68211 3.68654 3.69313 3.69739 3.70188 3.71469 3.71771 3.72505 3.73948 3.75854 3.76964 3.77217 3.78351 3.79297 3.79885 3.80693 3.81239 3.81816 3.82602 3.83181 3.83441 3.84569 3.85454 3.86585 3.87712 3.87930 3.89122 3.89977 3.91296 3.92081 3.93262 3.94632 3.95234 3.96538 3.98237 3.98506 3.99417 4.00325 4.01130 4.01896 4.02495 4.04609 4.04861 4.08041 4.09608 4.11509 4.11940 4.13361 4.15954 4.16650 4.18729 4.19179 4.20422 4.20969 4.21695 4.21949 4.23156 4.24225 4.24707 4.25466 4.25741 4.26802 4.27831 4.28229 4.29134 4.29344 4.29923 4.30263 4.30661 4.31557 4.32413 4.33356 4.34644 4.34841 4.35078 4.35608 4.35825 4.36467 4.36686 4.37444 4.38379 4.38695 4.39489 4.40444 4.41452 4.41829 4.41874 4.42453 4.43051 4.43433 4.45566 4.45885 4.46527 4.47441 4.48061 4.48871 4.49323 4.49616 4.49891 4.50868 4.51785 4.52983 4.53341 4.54120 4.54357 4.54784 4.55566 4.56081 4.57326 4.58448 4.58959 4.59705 4.60694 4.61432 4.62518 4.63491 4.65354 4.66068 4.68409 4.69556 4.70262 4.70676 4.73602 4.74939 4.75439 4.77639 4.78930 4.79487 4.82262 4.85044 4.87307 4.89817 4.92213 4.94922 4.97861 4.99412 5.01389 5.04407 5.07322 5.08127 5.08980 5.09784 5.12957 5.13962 5.16588 5.17404 5.18507 5.20272 5.21887 5.22852 5.24197 5.26698 5.28099 5.28952 5.33940 5.34340 5.34851 5.36793 5.38880 5.40049 5.42380 5.42591 5.44564 5.46143 5.46820 5.51921 5.52248 5.53034 5.55873 5.56072 5.58140 5.59824 5.60770 5.62992 5.64139 5.65366 5.66601 5.67386 5.68108 5.68319 5.70140 5.70411 5.72769 5.74240 5.75137 5.76621 5.78064 5.79524 5.79835 5.80949 5.82494 5.83894 5.85053 5.85443 5.86905 5.87869 5.88187 5.89301 5.90610 5.92061 5.92979 5.93934 5.94528 5.94907 5.96247 5.97777 5.98433 6.00604 6.00866 6.04385 6.08718 6.13892 6.16457 6.27542 6.29392 6.31510 6.36326 6.37875 6.38209 6.41615 6.47412 6.49009 6.56171 6.59823 6.60091 6.62592 6.81880 6.87634 6.93900 6.94892 6.95315 6.97930 7.09751 7.11255 7.15378 7.15612 7.17671 7.18206 7.19422 7.21126 7.26736 7.27080 7.28484 7.28782 7.28958 7.29409 7.32020 7.33280 7.34433 7.34869 7.35163 7.35731 7.36764 7.37428 7.38403 7.39426 7.40784 7.41461 7.42717 7.44914 7.45270 7.46445 7.47224 7.48734 7.50395 7.52279 7.52660 7.55500 7.57429 7.58953 7.60450 7.60982 7.63149 7.65275 7.69222 7.69763 7.71282 7.73331 7.78277 7.86024 7.87465 7.89994 7.92099 7.93746 7.94820 7.94949 7.95255 7.95891 7.96222 7.97057 7.98360 7.99312 7.99412 8.00074 8.01538 8.06244 8.07412 8.10836 8.11281 8.13068 8.15192 8.16730 8.18941 8.22223 8.23957 8.28636 8.29128 8.32977 8.35806 8.38253 8.41597 8.44715 8.49270 8.53230 8.55555 8.62654 8.68758 8.91171 9.39270 10.37857 10.41687 10.48876 10.50631 10.57837 10.63227 10.65371 10.72366 10.73698 11.08740 11.10671 11.21863 11.25843 11.36409 11.71958 14.41134 14.41845 14.42794 14.43250 14.45916 14.47968 14.48366 14.48558 14.48928 14.49081 14.50505 14.51645 14.52020 14.53057 14.54555 14.58707 14.63977 14.71321 14.79663 14.87067 14.96614 15.00254 15.02861 15.07472 15.10965 15.11186 15.12405 15.14736 15.16194 15.26139 24.09476 24.30155 24.30310 24.30562 24.32652 24.42834 24.62677 24.95047 24.97563 25.10890 25.14195 25.23305 25.24301 25.37062 25.39658 25.59698 25.78273 36.26806 36.34448 36.44127 50.24914 50.26728 50.27374 50.28723 50.31813 50.53119 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O O O O O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.829561 -0.249712 -0.752034 -0.411372 -0.705679 -0.683620 -0.567755 -0.809878 -1.137858 0.689743 0.013745 0.399817 -0.553631 0.470378 -0.262789 -0.159450 0.556225 -0.291314 1.169058 0.983578 0.968561 -0.504431 -0.210868 -0.120491 -0.202568 -0.101656 0.162607 0.161844 0.158091 0.173446 0.179896 0.166411 0.161194 0.180574 0.206711 0.177339 0.152855 0.169898 0.158702 0.178837 0.241102 0.161140 0.177933 0.158966 0.176014 -0.00000 2.6083 0.2379 4.4646 5.1761 -132.4467 -129.7463 -147.9705 0.5997 8.8107 2.7522 4.2744 6.9749 -11.2493 0.5997 8.8107 2.7522 -8.8975 -3.3751 24.7033 43.7020 -5.1256 -51.7746 -7.2055 -22.9995 3.5032 17.1184 -7550.3697 -2086.6248 -1669.5553 -85.5351 281.7306 -55.2450 30.2862 57.6451 0.5160 -1629.6315 -1465.0224 -710.0458 120.8909 -30.2929 -47.2673 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS9 APULGAR 2022-06-28T00:00:00.000 0 Single Point pyriminobac_methyl_Z CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1275.3023024 RMSD=3.346e-09 Dipole=-0.9951152,-0.1522509,1.7702153 Quadrupole=2.9954122,5.2517844,-8.2471965,1.1465259,-6.856328,-0.3953814 PG=C01 [X(C17H19N3O6)] 0 1.0076016547 -1.5412462048 -1.1621271675 0 -0.8667207375 1.3957708013 0.60748828 0 -0.1183417025 1.1621217914 -1.5025974456 0 -4.4631423444 1.9587397379 -0.4554780074 0 2.3113152465 0.5822673271 2.7173965099 0 5.1304532334 0.3871540718 -1.0089343932 0 -3.5196503541 0.9613014745 -0.7233002545 0 1.6289513697 -0.5326241052 0.8139013166 0 3.0473931586 -0.6079469749 -1.0983253568 0 -2.4751678699 -1.0035854902 -0.0018528852 0 -1.1619479724 -0.7010048886 -0.40801922 0 -0.2774479309 -1.755973575 -0.6685540495 0 -2.857090271 -2.3402279117 0.1619821864 0 -3.4858545368 0.0676965881 0.1965490619 0 -0.6634697651 -3.0793799814 -0.5140857683 0 -1.9590758191 -3.3695312527 -0.0954935387 0 -0.6750139059 0.7102293908 -0.5231957434 0 -4.3777354888 0.0715797806 1.4039568971 0 1.9309351893 -0.8586900594 -0.43059744 0 2.5577147661 0.1810881307 1.4635330348 0 3.9661339859 0.0865794436 -0.4189994532 0 3.7741269783 0.5310419754 0.8889101632 0 -0.3839672036 2.758281223 0.6239949545 0 -4.4789410669 2.9018270011 -1.5350463288 0 1.0502149667 0.2108792557 3.3213853456 0 5.3436548808 -0.0394392581 -2.372939716 0 -3.8705084803 -2.5719735062 0.4674339618 0 0.0573058838 -3.8618665688 -0.7173728779 0 -2.2675032308 -4.4015984482 0.0236627264 0 -5.4303610435 0.0811842101 1.1076358126 0 -4.1982100917 0.9848114563 1.9802655841 0 -4.1884052256 -0.7882894006 2.0445219302 0 4.5197534914 1.1069107221 1.4170038314 0 -0.8947589656 3.348927383 -0.1382958988 0 0.6935061085 2.7780647867 0.4512791882 0 -0.6186117369 3.1350085465 1.6172454196 0 -5.2184577059 3.6529195877 -1.2544654212 0 -3.4979426452 3.3705687628 -1.6549510891 0 -4.7772317339 2.4171705432 -2.4692998455 0 0.9730380455 -0.8743385497 3.4093976659 0 0.2138765975 0.5969648081 2.7384537502 0 1.0701138878 0.6673037336 4.3094952619 0 4.6001854777 0.4054449889 -3.0364017535 0 6.3392436856 0.3213186209 -2.6257064643 0 5.3057179449 -1.1274987208 -2.4477713736