Gaussian 16 GINC-HASSIO APULGAR Optimization lenacil CONF1 water EM64L-G16RevC.01 10-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 63 63 482 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C13H18N2O2)] C1[X(C13H18N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 216.15129999999988 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;3;4;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4436,2.1921,.0611;-.6194,-2.2664,-.0029;-.1386,-.0263,.0152;1.54,-1.6495,.0234;-1.5713,.3389,-.0001;-2.2876,-.0832,-1.2819;-2.3178,-.0943,1.2606;-3.7133,.4636,-1.2802;-3.7432,.4523,1.2301;-4.475,.0228,-.0359;2.1718,.6154,.03;2.4909,-.6904,.028;.8028,1.0217,.0395;3.3956,1.4782,.0788;3.9593,-.9288,.0706;4.5219,.4709,-.2409;.1996,-1.364,.0112;-1.5662,1.4277,.0047;-2.3224,-1.169,-1.3736;-1.7426,.2984,-2.1487;-1.7935,.2791,2.1436;-2.3542,-1.181,1.3413;-4.2307,.1326,-2.1832;-3.6877,1.5578,-1.3203;-3.7186,1.5462,1.2807;-4.2819,.1135,2.1175;-5.4875,.4331,-.0461;-4.5805,-1.0676,-.042;3.3692,2.299,-.6389;3.5213,1.9268,1.0681;4.241,-1.2819,1.0667;4.2809,-1.6904,-.641;4.7679,.5283,-1.3013;5.434,.6768,.3159;1.7915,-2.6284,.0155; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4138046/Gau-43703.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4138046/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/lenac #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization lenacil CONF1 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 14 14 14 15 15 15 16 16 13 17 5 13 17 12 17 35 6 7 18 8 19 20 9 21 22 10 23 24 10 25 26 27 28 12 13 14 15 16 29 30 16 31 32 33 34 1.2245 1.2187 1.4786 1.409 1.3798 1.3506 1.3705 1.0108 1.5279 1.5279 1.0888 1.5269 1.0903 1.0927 1.5269 1.0927 1.0903 1.5241 1.0921 1.0953 1.5241 1.0953 1.0921 1.0925 1.0955 1.3442 1.428 1.4982 1.4882 1.5445 1.0907 1.0935 1.5404 1.0938 1.0908 1.0901 1.0882 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 13 12 12 17 3 3 3 6 6 7 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 10 10 25 8 8 8 9 9 27 12 12 13 4 4 11 1 1 3 11 11 11 16 16 29 12 12 12 16 16 31 14 14 14 15 15 33 2 2 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 13 17 17 17 35 35 6 7 18 7 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 13 14 14 11 15 15 3 11 11 16 29 30 29 30 30 16 31 32 31 32 32 15 33 34 33 34 34 3 4 4 117.6347 118.4879 123.8767 122.7323 120.8393 116.4229 113.2453 113.2594 104.0359 112.6331 106.3846 106.3931 109.7456 111.1407 109.5858 109.0804 109.9732 107.2794 109.7639 109.5953 111.0995 109.9859 109.0959 107.2642 111.3509 109.4482 109.628 110.5239 109.3005 106.4657 111.345 109.6121 109.4637 109.3053 110.5291 106.4619 110.8939 110.3011 109.3539 110.2999 109.353 106.5334 120.2631 111.4434 128.2435 121.5143 125.52 112.9431 121.0136 123.5953 115.3904 102.3194 113.0909 111.0773 111.8521 111.7766 106.8254 102.0647 109.3863 112.5895 112.5463 113.257 107.0216 106.5231 109.3671 112.4528 109.0799 111.9956 107.3797 123.5881 120.2054 116.2065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 13 13 13 17 17 17 5 5 17 17 5 5 13 13 17 17 35 35 12 12 35 35 3 3 3 7 7 7 18 18 18 3 3 3 6 6 6 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 13 13 14 14 12 12 14 14 12 12 12 13 13 13 4 4 4 11 11 11 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 13 13 13 13 17 17 17 17 12 12 12 12 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 6 7 18 6 7 18 1 11 1 11 2 4 2 4 11 15 11 15 2 3 2 3 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 4 15 4 15 1 3 1 3 16 29 30 16 29 30 16 31 32 16 31 32 15 33 34 15 33 34 15 33 34 14 33 34 14 33 34 14 33 34 115.4764 -114.6942 0.3995 -64.8174 65.012 -179.8943 0.7389 -178.96 -178.9502 1.351 -0.0761 179.8888 179.6104 -0.4247 0.4633 178.6088 179.5745 -2.28 179.4311 -0.535 0.2832 -179.6829 -173.8457 65.4119 -52.987 56.0087 -64.7336 176.8674 -60.1785 179.0791 60.6802 173.8547 52.9628 -65.398 -56.0069 -176.8989 64.7403 60.1753 -60.7167 -179.0775 -55.7213 -178.2172 65.3553 66.2589 -56.2371 -172.6645 -176.3458 61.1582 -55.2693 55.7033 -65.3647 178.2126 176.3592 55.2913 -61.1314 -66.2475 172.6846 56.2619 56.8087 179.2997 -63.8582 178.6831 -58.8259 58.0163 -64.4592 58.0318 174.874 -56.793 -179.2848 63.8743 64.4542 -58.0375 -174.8785 -178.6867 58.8215 -58.0194 0.5666 -177.7945 178.2027 -0.1583 178.9136 -1.3963 1.7154 -178.5945 13.3003 133.783 -106.1145 -169.2994 -48.8168 71.2857 168.6354 -71.9669 46.8829 -13.0813 106.3164 -134.8338 -20.7673 96.9879 -143.8127 -142.1058 -24.3505 94.8488 98.1559 -144.0889 -24.8895 20.6059 -97.3388 143.9369 -96.5401 145.5152 26.7909 141.8981 23.9534 -94.7709 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 499 A 482 A 756 499 1268.9235349039 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 482 RedAO= T EigKep= 2.02D-06 NBF= 482 NBsUse= 481 1.00D-06 EigRej= 9.93D-07 NBFU= 481 Berny optimization. local minimum Step number 9 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00601 0.00617 0.00644 0.00718 0.01200 0.01335 0.01452 0.01606 0.01833 0.01965 0.02006 0.02048 0.02107 0.02219 0.03176 0.03360 0.03872 0.04083 0.04170 0.04432 0.04710 0.04733 0.04801 0.04867 0.04923 0.05208 0.05525 0.05569 0.05611 0.05752 0.05863 0.06208 0.06681 0.07129 0.07460 0.07820 0.07848 0.08110 0.08121 0.08157 0.08192 0.08232 0.08336 0.08767 0.09206 0.10957 0.11946 0.12052 0.14561 0.15985 0.16016 0.18303 0.21029 0.21872 0.23476 0.23701 0.24260 0.24929 0.25428 0.26388 0.27076 0.27548 0.27618 0.28212 0.28439 0.29477 0.29820 0.30094 0.31117 0.32223 0.33243 0.34135 0.34195 0.34205 0.34349 0.34401 0.34486 0.34501 0.34547 0.34573 0.34644 0.34722 0.34729 0.34757 0.34831 0.34969 0.35109 0.35428 0.37533 0.39703 0.42771 0.45900 0.49988 0.51269 0.52707 0.58148 0.86119 0.95442 -7.51400542e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.34201 2.32758 2.82353 2.69327 2.62408 2.57011 2.60914 1.91490 2.90107 2.90073 2.05621 2.90282 2.06296 2.06783 2.90272 2.06782 2.06332 2.89984 2.06788 2.07368 2.89983 2.07369 2.06787 2.06863 2.07393 2.55678 2.70063 2.84646 2.82701 2.93818 2.06400 2.07115 2.93178 2.07178 2.06429 2.06425 2.06007 2.05091 2.07515 2.15709 2.14523 2.11232 2.02552 1.96848 1.96779 1.80843 1.96824 1.86866 1.86905 1.91468 1.92422 1.90769 1.91038 1.92758 1.87906 1.91545 1.90748 1.92293 1.92753 1.91119 1.87900 1.94411 1.91138 1.90826 1.92813 1.90463 1.86555 1.94438 1.90788 1.91166 1.90447 1.92818 1.86547 1.93957 1.92274 1.90525 1.92277 1.90539 1.86652 2.10188 1.94186 2.23803 2.11785 2.19341 1.97131 2.10431 2.16154 2.01733 1.78746 1.96832 1.92851 1.96071 1.94972 1.87039 1.78107 1.90103 1.96369 1.95867 1.98422 1.87453 1.85200 1.90586 1.96363 1.90176 1.95674 1.88289 2.15888 2.09791 2.02640 2.02990 -1.99919 0.01542 -1.12069 1.13339 -3.13517 0.02288 -3.11698 -3.10925 0.03407 -0.00228 3.13877 3.12973 -0.01241 0.00888 3.11006 3.13380 -0.04821 3.13081 -0.01026 0.00513 -3.13595 -3.04690 1.13119 -0.93101 0.98243 -1.12266 3.09832 -1.06889 3.10921 1.04700 3.04736 0.93117 -1.13006 -0.98162 -3.09780 1.12415 1.06947 -1.04671 -3.10795 -0.96883 -3.10693 1.13759 1.14462 -0.99348 -3.03214 -3.07271 1.07238 -0.96629 0.96697 -1.13918 3.10550 3.07105 0.96490 -1.07360 -1.14589 3.03115 0.99265 0.98214 3.11821 -1.12036 3.11057 -1.03654 1.00807 -1.12641 1.00966 3.05428 -0.98103 -3.11709 1.12138 1.12711 -1.00895 -3.05366 -3.11004 1.03709 -1.00763 0.01518 -3.09076 3.10427 -0.00167 3.10859 -0.03479 0.02930 -3.11408 0.24385 2.35512 -1.83520 -2.95538 -0.84411 1.24875 2.93759 -1.27188 0.80450 -0.24149 1.83223 -2.37458 -0.38086 1.66651 -2.52664 -2.49737 -0.45000 1.64004 1.68324 -2.55258 -0.46254 0.37809 -1.67201 2.52821 -1.65430 2.57878 0.49582 2.49707 0.44696 -1.63600 0.00000 -0.00002 -0.00002 0.00001 0.00002 0.00001 -0.00002 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00003 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00002 -0.00002 0.00004 -0.00001 0.00054 0.00050 0.00052 0.00044 0.00040 0.00042 -0.00001 -0.00001 0.00009 0.00010 -0.00014 -0.00005 -0.00024 -0.00016 -0.00005 -0.00004 0.00016 0.00017 0.00022 0.00013 0.00002 -0.00007 0.00002 0.00003 0.00002 0.00004 0.00005 0.00004 0.00006 0.00007 0.00006 -0.00001 -0.00001 0.00000 -0.00003 -0.00003 -0.00002 -0.00005 -0.00005 -0.00004 -0.00005 -0.00003 -0.00004 -0.00007 -0.00005 -0.00006 -0.00004 -0.00002 -0.00004 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00003 0.00003 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00003 0.00001 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00003 0.00003 0.00002 0.00000 -0.00001 -0.00005 -0.00006 0.00006 0.00008 0.00009 0.00011 0.00013 0.00014 -0.00010 -0.00013 -0.00013 -0.00009 -0.00012 -0.00012 -0.00011 -0.00013 -0.00011 -0.00012 -0.00014 -0.00012 -0.00013 -0.00015 -0.00013 0.00012 0.00014 0.00012 0.00016 0.00018 0.00016 0.00013 0.00015 0.00013 2.34200 2.32754 2.82345 2.69330 2.62417 2.57013 2.60912 1.91490 2.90109 2.90076 2.05622 2.90281 2.06297 2.06783 2.90271 2.06782 2.06332 2.89984 2.06788 2.07368 2.89983 2.07369 2.06787 2.06863 2.07393 2.55676 2.70063 2.84646 2.82703 2.93818 2.06399 2.07116 2.93177 2.07179 2.06428 2.06426 2.06006 2.05092 2.07513 2.15709 2.14523 2.11232 2.02553 1.96848 1.96780 1.80846 1.96821 1.86866 1.86904 1.91467 1.92420 1.90769 1.91039 1.92758 1.87908 1.91546 1.90746 1.92290 1.92753 1.91121 1.87901 1.94411 1.91138 1.90826 1.92812 1.90463 1.86557 1.94437 1.90787 1.91166 1.90448 1.92818 1.86548 1.93957 1.92274 1.90525 1.92276 1.90540 1.86653 2.10189 1.94186 2.23802 2.11787 2.19340 1.97130 2.10432 2.16155 2.01731 1.78744 1.96833 1.92850 1.96073 1.94971 1.87040 1.78105 1.90101 1.96370 1.95866 1.98425 1.87454 1.85199 1.90585 1.96363 1.90176 1.95674 1.88291 2.15885 2.09794 2.02639 2.03045 -1.99869 0.01594 -1.12025 1.13380 -3.13475 0.02287 -3.11699 -3.10916 0.03417 -0.00242 3.13872 3.12948 -0.01256 0.00883 3.11002 3.13396 -0.04804 3.13103 -0.01013 0.00514 -3.13601 -3.04688 1.13122 -0.93098 0.98247 -1.12262 3.09836 -1.06883 3.10927 1.04707 3.04735 0.93117 -1.13006 -0.98165 -3.09783 1.12413 1.06942 -1.04676 -3.10798 -0.96888 -3.10695 1.13755 1.14456 -0.99352 -3.03221 -3.07275 1.07236 -0.96633 0.96698 -1.13916 3.10550 3.07105 0.96491 -1.07361 -1.14586 3.03118 0.99266 0.98216 3.11822 -1.12034 3.11057 -1.03655 1.00807 -1.12639 1.00967 3.05430 -0.98103 -3.11707 1.12139 1.12710 -1.00894 -3.05367 -3.11003 1.03712 -1.00761 0.01516 -3.09079 3.10430 -0.00166 3.10859 -0.03480 0.02925 -3.11414 0.24391 2.35520 -1.83511 -2.95527 -0.84398 1.24889 2.93749 -1.27201 0.80437 -0.24158 1.83211 -2.37469 -0.38097 1.66639 -2.52675 -2.49749 -0.45014 1.63992 1.68310 -2.55273 -0.46268 0.37821 -1.67187 2.52833 -1.65414 2.57896 0.49598 2.49720 0.44712 -1.63587 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.001270 0.000285 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.590052e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 14 14 14 15 15 15 16 16 13 17 5 13 17 12 17 35 6 7 18 8 19 20 9 21 22 10 23 24 10 25 26 27 28 12 13 14 15 16 29 30 16 31 32 33 34 1.2393 1.2317 1.4941 1.4252 1.3886 1.36 1.3807 1.0133 1.5352 1.535 1.0881 1.5361 1.0917 1.0942 1.5361 1.0942 1.0919 1.5345 1.0943 1.0973 1.5345 1.0973 1.0943 1.0947 1.0975 1.353 1.4291 1.5063 1.496 1.5548 1.0922 1.096 1.5514 1.0963 1.0924 1.0924 1.0901 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 13 12 12 17 3 3 3 6 6 7 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 10 10 25 8 8 8 9 9 27 12 12 13 4 4 11 1 1 3 11 11 11 16 16 29 12 12 12 16 16 31 14 14 14 15 15 33 2 2 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 13 17 17 17 35 35 6 7 18 7 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 13 14 14 11 15 15 3 11 11 16 29 30 29 30 30 16 31 32 31 32 32 15 33 34 33 34 34 3 4 4 117.5084 118.8971 123.5923 122.9129 121.027 116.0537 112.7857 112.7462 103.6156 112.7719 107.0664 107.0885 109.7033 110.2495 109.3025 109.4567 110.4419 107.6624 109.7474 109.2904 110.1757 110.4391 109.5031 107.6588 111.3895 109.5141 109.3355 110.4739 109.1271 106.8883 111.405 109.3135 109.5302 109.1182 110.4769 106.8833 111.129 110.165 109.1626 110.1665 109.1708 106.9437 120.4288 111.2605 128.2299 121.344 125.6732 112.9476 120.5683 123.847 115.5847 102.4139 112.7764 110.4954 112.3402 111.7109 107.1655 102.0476 108.9212 112.5113 112.2235 113.6872 107.4028 106.112 109.1975 112.5075 108.9629 112.1127 107.8818 123.6946 120.2011 116.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 13 13 13 17 17 17 5 5 17 17 5 5 13 13 17 17 35 35 12 12 35 35 3 3 3 7 7 7 18 18 18 3 3 3 6 6 6 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 13 13 14 14 12 12 14 14 12 12 12 13 13 13 4 4 4 11 11 11 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 5 5 5 5 5 5 13 13 13 13 17 17 17 17 12 12 12 12 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 6 7 18 6 7 18 1 11 1 11 2 4 2 4 11 15 11 15 2 3 2 3 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0360938444 PCM SMD-Coulomb. 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5.253126 6.790115 5.664210 4.576078 7.071399 7.969077 7.898228 9.348345 9.289236 10.002014 3.296940 3.278454 4.674196 2.214395 2.206501 1.090140 5.666629 7.083141 8.180512 7.634744 7.509995 8.105819 10.056840 9.369465 9.309138 9.962600 10.995319 10.234331 2.806201 2.422492 2.427842 2.813442 1.764352 0.000000 5.036775 2.450214 3.254495 1.013319 4.517894 5.003447 5.013516 6.477043 6.484558 6.839892 3.283922 2.072984 3.798380 4.433349 2.776958 4.166918 2.040134 5.288432 4.583638 5.088791 5.105823 4.593179 7.008111 7.056405 7.064152 7.019515 7.934510 6.592694 5.244577 4.993386 3.016059 2.752450 4.547860 4.963429 0.000000 C13H18N2O2 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 0 216.15129999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;3;4;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4682,-2.2123,-.0687;-.5927,2.29,-.0086;-.1147,.0285,-.0142;1.582,1.6542,-.0316;-1.561,-.346,.0044;-2.2742,.1001,1.2886;-2.3025,.0867,-1.268;-3.7138,-.4358,1.2943;-3.7423,-.4476,-1.2367;-4.477,-.0034,.0352;2.21,-.6263,-.0242;2.5377,.6864,-.0297;.8392,-1.0302,-.0388;3.4386,-1.4961,-.0756;4.0146,.9187,-.0825;4.5758,-.4881,.2532;.2302,1.3736,-.0176;-1.5438,-1.434,.0102;-2.2916,1.1898,1.352;-1.7236,-.2743,2.1569;-1.7714,-.2974,-2.1442;-2.3194,1.1759,-1.3421;-4.2302,-.0867,2.1937;-3.6933,-1.5318,1.3437;-3.7235,-1.5441,-1.2766;-4.2786,-.1064,-2.1275;-5.4911,-.4153,.0485;-4.5756,1.0896,.0313;3.4001,-2.3248,.6348;3.559,-1.9315,-1.0742;4.2874,1.2436,-1.0934;4.3404,1.698,.6102;4.7999,-.5353,1.3213;5.4952,-.7039,-.2915;1.8329,2.6359,-.029; 1.1627279 0.2705225 0.2425491 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= 498 498 498 498 498 MxSgAt= 35 MxSgA2= 35. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 482 RedAO= T EigKep= 1.03D-06 NBF= 482 NBsUse= 482 1.00D-06 EigRej= -1.00D+00 NBFU= 482 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= 498 498 498 498 498 MxSgAt= 35 MxSgA2= 35. 1 2.20990457e+00 1.25754761e+00 -9.54845084e-03 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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006764192 0.020758314 0.000670154 -0.013945467 -0.014908625 -0.000263802 -0.003727597 -0.000876674 -0.000024915 0.002632889 -0.005149760 0.000178633 -0.004289849 0.004204400 -0.000013680 0.000977694 -0.001441062 -0.004473477 0.000935462 -0.001485397 0.004494072 -0.002139503 0.001384741 -0.003865196 -0.002193530 0.001383456 0.003815145 -0.004352618 -0.000982387 -0.000043962 -0.002903724 0.005173234 -0.000021946 0.005317089 -0.001778758 -0.000154957 0.011332372 -0.010294142 -0.000510781 0.000843498 0.004104068 -0.000252532 0.002609347 -0.004006094 -0.000048342 0.006279886 0.001364652 -0.000842391 0.006336345 0.004972676 0.000190426 0.000862074 -0.000120797 0.000015459 0.000806079 -0.001233535 0.001027037 0.001454833 0.000456706 -0.000575366 0.001433745 0.000477656 0.000580971 0.000819872 -0.001236921 -0.001018209 -0.000795521 -0.000686925 -0.001378513 0.000339678 0.001529129 0.000408052 0.000330032 0.001531958 -0.000391471 -0.000826154 -0.000712703 0.001365974 -0.001473873 0.000919960 -0.000018919 0.000305776 -0.001549762 -0.000002914 -0.000921485 0.001100349 -0.000749539 -0.000431504 0.000369004 0.001837273 0.000068238 -0.000268503 0.001813883 -0.000124034 -0.001270914 -0.000779959 -0.000036617 0.000065821 -0.001711235 0.001322900 0.000422307 0.000800666 -0.000082141 -0.002215474 -0.000055638 0.020758314 0.003888276 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -766.499633569986 -766.499634098486 -0.000000528500 -766.499634098848 -0.000000000362 -766.499634105191 -0.000000006343 -766.499634105704 -0.000000000513 -766.499634105694 0.000000000010 -766.499634105753 -0.000000000059 -766.499634105704 0.000000000049 -766.499634106 8 7.631420603641e+02 -4.307480751443e+03 1.516824224500e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605517108 LenY= 6605267608 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) PT54532.600S 2022-09-10T12:34:37.000 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 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.480271 -0.422599 0.304691 -0.346599 -1.021590 0.057740 0.063828 -0.458159 -0.458620 -0.388668 0.706228 -0.373968 0.592147 -0.616923 -0.570171 -0.386723 0.450666 0.205665 0.176094 0.161832 0.161404 0.175884 0.157375 0.156796 0.156772 0.157231 0.153624 0.149826 0.181440 0.185239 0.207265 0.196966 0.184048 0.172918 0.408613 -0.00000 -19.10963 -19.10814 -14.37718 -14.37606 -10.32797 -10.29383 -10.23981 -10.20744 -10.18101 -10.17777 -10.17282 -10.16955 -10.15841 -10.15837 -10.15686 -10.15686 -10.15468 -1.08325 -1.05055 -0.98193 -0.94033 -0.85386 -0.82661 -0.76008 -0.73870 -0.73382 -0.72162 -0.66574 -0.64681 -0.60814 -0.60639 -0.59662 -0.57429 -0.54805 -0.54277 -0.49360 -0.49072 -0.47320 -0.46627 -0.46169 -0.44955 -0.43950 -0.43069 -0.42133 -0.40862 -0.40332 -0.39969 -0.39478 -0.38687 -0.37644 -0.36397 -0.35734 -0.35169 -0.34693 -0.34125 -0.32544 -0.32399 -0.30936 -0.30838 -0.29305 -0.28202 -0.27791 -0.23719 -0.04172 -0.00456 0.00361 0.01452 0.01907 0.02728 0.02845 0.03311 0.03869 0.04445 0.04990 0.05605 0.05720 0.06147 0.06330 0.07300 0.07499 0.08138 0.08610 0.09099 0.09415 0.09624 0.10390 0.10674 0.10939 0.11362 0.11632 0.11887 0.11973 0.13092 0.13345 0.13579 0.14420 0.14622 0.15131 0.15444 0.15698 0.16218 0.16753 0.17010 0.17323 0.17540 0.17840 0.18242 0.18417 0.18510 0.18930 0.19169 0.19391 0.19732 0.20406 0.20449 0.21039 0.21551 0.21730 0.21837 0.22056 0.22305 0.23013 0.23357 0.23671 0.23822 0.24223 0.24817 0.25106 0.25571 0.25846 0.26164 0.26365 0.26502 0.27049 0.27207 0.27874 0.28181 0.28522 0.28968 0.29594 0.29654 0.29863 0.30423 0.30723 0.30904 0.31282 0.31506 0.32025 0.32110 0.33093 0.33309 0.34107 0.34174 0.34341 0.35131 0.36045 0.36310 0.37599 0.37968 0.38809 0.39198 0.40285 0.40640 0.42804 0.42921 0.43883 0.44393 0.45138 0.45375 0.45987 0.47432 0.48552 0.48747 0.50091 0.51028 0.51441 0.52323 0.52859 0.53877 0.54978 0.55450 0.56147 0.56757 0.57147 0.59918 0.60248 0.61090 0.61609 0.62018 0.62925 0.64727 0.65182 0.65289 0.65621 0.66359 0.66648 0.68213 0.68345 0.68632 0.68776 0.69529 0.69872 0.70564 0.71383 0.71984 0.72241 0.72490 0.73179 0.74185 0.74661 0.74974 0.75259 0.75675 0.76225 0.76865 0.77120 0.77603 0.78228 0.78480 0.80644 0.80770 0.82089 0.84537 0.84818 0.86505 0.87207 0.89029 0.90532 0.91484 0.91828 0.93649 0.95145 0.95655 0.97259 0.98758 1.00394 1.00943 1.01643 1.05335 1.06284 1.06651 1.09567 1.10842 1.12177 1.13779 1.14325 1.15706 1.16592 1.17497 1.18208 1.19497 1.20558 1.21222 1.22178 1.23241 1.23944 1.24341 1.25577 1.26470 1.28242 1.28942 1.30046 1.30597 1.32889 1.36099 1.36921 1.40686 1.42571 1.44993 1.45342 1.46694 1.48105 1.48897 1.49982 1.52517 1.53267 1.54629 1.55251 1.55772 1.56772 1.57022 1.57557 1.58265 1.58511 1.58624 1.59453 1.60778 1.61223 1.61729 1.62384 1.63190 1.64417 1.64581 1.65508 1.66524 1.67287 1.68317 1.68767 1.70084 1.71242 1.71436 1.72649 1.73384 1.75423 1.77149 1.78993 1.79570 1.79860 1.80296 1.80822 1.81242 1.82169 1.82759 1.83501 1.84674 1.85370 1.86451 1.86764 1.87077 1.88219 1.89225 1.91570 1.91709 1.93896 1.94204 1.98848 2.01306 2.01585 2.02158 2.04387 2.07751 2.08072 2.08350 2.10555 2.10838 2.14540 2.15451 2.15532 2.18790 2.19605 2.22166 2.22284 2.24359 2.24725 2.26401 2.26750 2.27846 2.28869 2.30749 2.33016 2.34398 2.34500 2.35041 2.36418 2.38335 2.40491 2.41464 2.45003 2.45738 2.46566 2.47448 2.48950 2.49739 2.50434 2.53546 2.54938 2.55913 2.57254 2.57348 2.58930 2.60433 2.62457 2.63847 2.65268 2.66695 2.67018 2.68575 2.69841 2.70686 2.71588 2.72790 2.73871 2.74983 2.76517 2.78577 2.79628 2.80381 2.80748 2.81707 2.82683 2.83241 2.83683 2.84966 2.86637 2.86848 2.87839 2.88588 2.89672 2.90057 2.91847 2.92573 2.93601 2.93899 2.95599 2.95989 2.96864 3.00481 3.02307 3.05339 3.05985 3.07591 3.10685 3.12414 3.13487 3.15160 3.17290 3.24407 3.27469 3.32877 3.33141 3.33502 3.38081 3.39331 3.41299 3.43501 3.46253 3.50909 3.55510 3.59359 3.61505 3.65159 3.67342 3.77219 3.78684 3.80793 3.82213 3.84333 3.84686 3.91148 3.91268 3.92510 3.93884 3.96202 4.00882 4.06562 4.12756 4.13932 4.15324 4.17186 4.25605 4.30431 4.30750 4.34943 4.36585 4.43880 4.73053 4.89900 4.92723 5.06863 5.08670 5.21515 5.26497 5.38334 5.77788 5.84339 23.69046 23.82692 23.85552 23.86730 23.90333 23.90927 23.92749 23.94592 23.94690 23.95314 23.95488 23.98341 24.17416 35.56684 35.66676 50.02796 50.05461 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 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.474043 -0.423227 0.302507 -0.335395 -1.038609 0.058289 0.066381 -0.450425 -0.448249 -0.412967 1.477616 -0.614256 -0.099272 -0.538867 -0.501814 -0.410379 0.472788 0.205870 0.176686 0.162440 0.161740 0.176108 0.158355 0.157350 0.157378 0.158175 0.155098 0.150846 0.182484 0.187118 0.210646 0.197640 0.185092 0.176602 0.410294 -0.00000 2.27313012e+00 1.25950928e+00 -5.91576760e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.7777 3.2014 -0.0150 6.6054 -76.2973 -116.3139 -100.8182 13.4223 -0.6058 -0.4971 21.5125 -18.5041 -3.0084 13.4223 -0.6058 -0.4971 81.5718 30.1393 -0.6083 28.7917 15.1579 -2.8319 4.1569 1.7248 1.5474 -0.2376 -4704.1929 -1024.6253 -446.2108 55.9348 -16.0347 97.3745 -3.5209 -1.0212 -0.2336 -941.0669 -897.1416 -230.6787 1.2507 2.2192 -2.4309 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -766.4996341 4.324E-9 8.092E-6 15.9171327,-13.6744578,-2.2426749,-10.0960208,0.3737563,-0.4510543 C01 [X(C13H18N2O2)] 2.2682808 -1.2682306 -0.0035355 0.000001140 0.000005565 0.000001168 0.000009210 0.000021898 0.000004609 -0.000025080 0.000021482 -0.000002849 -0.000019785 0.000001422 -0.000011003 0.000020282 0.000002331 0.000001194 -0.000002926 -0.000006847 -0.000005549 -0.000007905 -0.000005370 0.000009390 0.000000838 0.000001105 -0.000001549 0.000002947 0.000000348 0.000006899 -0.000004334 -0.000009142 0.000002680 -0.000006421 -0.000011903 0.000002719 0.000001805 0.000020849 0.000003047 0.000008844 0.000000478 0.000000110 -0.000002779 0.000012193 -0.000000220 0.000005373 -0.000004300 -0.000000839 0.000005863 0.000003240 -0.000007516 0.000014060 -0.000045743 -0.000008317 -0.000002483 -0.000002403 -0.000000026 0.000001590 -0.000003761 0.000003796 -0.000002022 -0.000000739 0.000003135 0.000000417 -0.000000753 -0.000001501 0.000002880 -0.000001331 -0.000001942 -0.000000802 -0.000004072 0.000004546 -0.000000909 -0.000004264 0.000003433 0.000000576 -0.000004390 0.000000962 0.000001191 -0.000004846 -0.000000249 0.000001440 -0.000002890 0.000003106 0.000002168 -0.000002059 0.000002025 -0.000002656 0.000001130 -0.000001624 -0.000000406 0.000001208 -0.000002782 0.000000803 0.000004922 -0.000003662 -0.000000651 0.000005373 -0.000003232 -0.000002456 0.000004268 -0.000000918 -0.000003416 0.000004382 -0.000001836 0.000003605 0.000002616 0.000002795 216.15129999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;3;4;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.451,2.2106,.083;-.6272,-2.287,-.009;-.1405,-.0274,.0126;1.55,-1.6597,.0181;-1.5853,.3528,-.003;-2.3005,-.0815,-1.2901;-2.3283,-.0861,1.2665;-3.738,.46,-1.2918;-3.766,.4538,1.2393;-4.5026,.0216,-.0356;2.1867,.6183,.0268;2.5093,-.6956,.023;.8175,1.0274,.0446;3.4187,1.4831,.0842;3.9853,-.934,.0738;4.5519,.4731,-.252;.1992,-1.3738,.0064;-1.564,1.4406,-.001;-2.3221,-1.1706,-1.3614;-1.7486,.297,-2.1559;-1.7955,.2896,2.1453;-2.3493,-1.1758,1.3328;-4.256,.1193,-2.1935;-3.7133,1.5563,-1.3333;-3.743,1.5499,1.287;-4.3034,.1083,2.1277;-5.5152,.4374,-.0458;-4.6055,-1.0711,-.0394;3.3832,2.3169,-.6203;3.5409,1.9109,1.0859;4.2571,-1.2671,1.0823;4.308,-1.7095,-.6245;4.776,.527,-1.3198;5.4722,.6814,.294;1.797,-2.6424,.0084; Gaussian 16 GINC-HASSIO APULGAR Optimization lenacil CONF1 water EM64L-G16RevC.01 99 C1[X(C13H18N2O2)] 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 0 216.15129999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;3;4;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.451,2.2106,.083;-.6272,-2.287,-.009;-.1405,-.0274,.0126;1.55,-1.6597,.0181;-1.5853,.3528,-.003;-2.3005,-.0815,-1.2901;-2.3283,-.0861,1.2665;-3.738,.46,-1.2917;-3.766,.4538,1.2393;-4.5026,.0216,-.0356;2.1867,.6183,.0268;2.5093,-.6956,.023;.8175,1.0274,.0446;3.4187,1.4831,.0842;3.9853,-.934,.0738;4.5519,.4731,-.252;.1992,-1.3738,.0064;-1.564,1.4406,-.001;-2.3221,-1.1706,-1.3614;-1.7486,.297,-2.1559;-1.7955,.2896,2.1453;-2.3493,-1.1758,1.3328;-4.256,.1193,-2.1935;-3.7133,1.5563,-1.3333;-3.743,1.5499,1.287;-4.3034,.1083,2.1277;-5.5152,.4374,-.0458;-4.6055,-1.0711,-.0394;3.3832,2.3169,-.6203;3.5409,1.9109,1.0859;4.2571,-1.2671,1.0823;4.308,-1.7095,-.6245;4.776,.527,-1.3198;5.4722,.6814,.294;1.797,-2.6424,.0084; Optimization lenacil CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/2_herbicidas/group5/lenacil/water/CONF1/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 14 14 14 15 15 15 16 16 13 17 5 13 17 12 17 35 6 7 18 8 19 20 9 21 22 10 23 24 10 25 26 27 28 12 13 14 15 16 29 30 16 31 32 33 34 1.2393 1.2317 1.4941 1.4252 1.3886 1.36 1.3807 1.0133 1.5352 1.535 1.0881 1.5361 1.0917 1.0942 1.5361 1.0942 1.0919 1.5345 1.0943 1.0973 1.5345 1.0973 1.0943 1.0947 1.0975 1.353 1.4291 1.5063 1.496 1.5548 1.0922 1.096 1.5514 1.0963 1.0924 1.0924 1.0901 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 13 12 12 17 3 3 3 6 6 7 5 5 5 8 8 19 5 5 5 9 9 21 6 6 6 10 10 23 7 7 7 10 10 25 8 8 8 9 9 27 12 12 13 4 4 11 1 1 3 11 11 11 16 16 29 12 12 12 16 16 31 14 14 14 15 15 33 2 2 3 3 3 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 13 17 17 17 35 35 6 7 18 7 18 18 8 19 20 19 20 20 9 21 22 21 22 22 10 23 24 23 24 24 10 25 26 25 26 26 9 27 28 27 28 28 13 14 14 11 15 15 3 11 11 16 29 30 29 30 30 16 31 32 31 32 32 15 33 34 33 34 34 3 4 4 117.5084 118.8971 123.5923 122.9129 121.027 116.0537 112.7857 112.7462 103.6156 112.7719 107.0664 107.0885 109.7033 110.2495 109.3025 109.4567 110.4419 107.6624 109.7474 109.2904 110.1757 110.4391 109.5031 107.6588 111.3895 109.5141 109.3355 110.4739 109.1271 106.8883 111.405 109.3135 109.5302 109.1182 110.4769 106.8833 111.129 110.165 109.1626 110.1665 109.1708 106.9437 120.4288 111.2605 128.2299 121.344 125.6732 112.9476 120.5683 123.847 115.5847 102.4139 112.7764 110.4954 112.3402 111.7109 107.1655 102.0476 108.9212 112.5113 112.2235 113.6872 107.4028 106.112 109.1975 112.5075 108.9629 112.1127 107.8818 123.6946 120.2011 116.1043 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 13 13 13 17 17 17 5 5 17 17 5 5 13 13 17 17 35 35 12 12 35 35 3 3 3 7 7 7 18 18 18 3 3 3 6 6 6 18 18 18 5 5 5 19 19 19 20 20 20 5 5 5 21 21 21 22 22 22 6 6 6 23 23 23 24 24 24 7 7 7 25 25 25 26 26 26 13 13 14 14 12 12 14 14 12 12 12 13 13 13 4 4 4 11 11 11 11 11 11 29 29 29 30 30 30 12 12 12 31 31 31 32 32 32 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 5 5 5 5 5 5 13 13 13 13 17 17 17 17 12 12 12 12 17 17 17 17 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 16 6 7 18 6 7 18 1 11 1 11 2 4 2 4 11 15 11 15 2 3 2 3 8 19 20 8 19 20 8 19 20 9 21 22 9 21 22 9 21 22 10 23 24 10 23 24 10 23 24 10 25 26 10 25 26 10 25 26 9 27 28 9 27 28 9 27 28 8 27 28 8 27 28 8 27 28 4 15 4 15 1 3 1 3 16 29 30 16 29 30 16 31 32 16 31 32 15 33 34 15 33 34 15 33 34 14 33 34 14 33 34 14 33 34 116.305 -114.5454 0.8836 -64.2109 64.9387 -179.6323 1.3112 -178.5899 -178.1466 1.9523 -0.1307 179.8384 179.3201 -0.7108 0.509 178.1932 179.5535 -2.7623 179.3823 -0.588 0.2936 -179.6766 -174.5747 64.8127 -53.3428 56.2889 -64.3237 177.5208 -61.2429 178.1444 59.9889 174.6007 53.3522 -64.7478 -56.2426 -177.4911 64.409 61.2762 -59.9722 -178.0722 -55.5098 -178.0138 65.1791 65.5821 -56.922 -173.729 -176.0532 61.4428 -55.3643 55.403 -65.2701 177.9323 175.958 55.2849 -61.5127 -65.6547 173.6722 56.8745 56.2725 178.6604 -64.1916 178.2225 -59.3896 57.7584 -64.5386 57.8493 174.9973 -56.2088 -178.5959 64.2504 64.5787 -57.8083 -174.962 -178.192 59.421 -57.7327 0.8697 -177.0876 177.8613 -0.0959 178.1092 -1.9934 1.6789 -178.4236 13.9715 134.9384 -105.1495 -169.331 -48.3641 71.548 168.3114 -72.8732 46.0945 -13.8363 104.9791 -136.0532 -21.8215 95.4842 -144.7656 -143.0886 -25.7829 93.9673 96.4424 -146.252 -26.5017 21.6631 -95.7992 144.856 -94.7843 147.7534 28.4086 143.0714 25.6091 -93.7356 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00145 0.00205 0.00417 0.00455 0.00529 0.00615 0.00706 0.00796 0.00910 0.01063 0.01456 0.01575 0.01604 0.01649 0.02731 0.03234 0.03571 0.03790 0.03806 0.03825 0.03835 0.03879 0.03992 0.04269 0.04408 0.04424 0.04713 0.04877 0.05181 0.05262 0.05311 0.05401 0.05476 0.05998 0.06087 0.06339 0.06564 0.06591 0.06844 0.06911 0.07087 0.07435 0.07519 0.07765 0.07924 0.08846 0.09293 0.10122 0.10792 0.11939 0.14890 0.16055 0.17022 0.17542 0.19475 0.20379 0.20601 0.20692 0.22077 0.22803 0.23033 0.23727 0.24121 0.24481 0.24552 0.24987 0.26400 0.27111 0.27681 0.28128 0.29782 0.29929 0.30576 0.32135 0.32137 0.32246 0.32324 0.32562 0.32740 0.32863 0.32910 0.33035 0.33195 0.33247 0.33469 0.33784 0.33900 0.33932 0.34001 0.34225 0.34304 0.39619 0.41945 0.42936 0.45945 0.48743 0.52257 0.69393 0.73822 Angle between quadratic step and forces= 78.12 degrees. 1 2 0.00059152 0.00000018 0.00000011 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.34201 2.32758 2.82353 2.69327 2.62408 2.57011 2.60914 1.91490 2.90107 2.90073 2.05621 2.90282 2.06296 2.06783 2.90272 2.06782 2.06332 2.89984 2.06788 2.07368 2.89983 2.07369 2.06787 2.06863 2.07393 2.55678 2.70063 2.84646 2.82701 2.93818 2.06400 2.07115 2.93178 2.07178 2.06429 2.06425 2.06007 2.05091 2.07515 2.15709 2.14523 2.11232 2.02552 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2.32754 2.82345 2.69327 2.62418 2.57014 2.60909 1.91490 2.90110 2.90076 2.05621 2.90281 2.06295 2.06782 2.90270 2.06782 2.06333 2.89985 2.06787 2.07367 2.89983 2.07368 2.06787 2.06863 2.07393 2.55675 2.70062 2.84647 2.82702 2.93820 2.06399 2.07115 2.93180 2.07178 2.06428 2.06425 2.06006 2.05094 2.07513 2.15707 2.14525 2.11230 2.02554 1.96855 1.96773 1.80847 1.96820 1.86863 1.86908 1.91464 1.92423 1.90769 1.91037 1.92758 1.87909 1.91549 1.90745 1.92285 1.92753 1.91124 1.87902 1.94410 1.91138 1.90828 1.92811 1.90463 1.86557 1.94439 1.90786 1.91168 1.90447 1.92817 1.86549 1.93957 1.92274 1.90524 1.92275 1.90540 1.86654 2.10190 1.94187 2.23801 2.11785 2.19339 1.97133 2.10433 2.16152 2.01733 1.78746 1.96831 1.92851 1.96070 1.94972 1.87041 1.78106 1.90105 1.96367 1.95867 1.98421 1.87456 1.85201 1.90586 1.96360 1.90177 1.95672 1.88291 2.15883 2.09796 2.02639 2.03111 -1.99804 0.01661 -1.12004 1.13400 -3.13454 0.02286 -3.11698 -3.10869 0.03465 -0.00254 3.13853 3.12888 -0.01324 0.00862 3.10984 3.13445 -0.04751 3.13149 -0.00960 0.00493 -3.13615 -3.04688 1.13125 -0.93100 0.98251 -1.12255 3.09839 -1.06881 3.10932 1.04708 3.04734 0.93115 -1.13005 -0.98163 -3.09782 1.12417 1.06942 -1.04677 -3.10797 -0.96895 -3.10701 1.13748 1.14449 -0.99357 -3.03227 -3.07281 1.07231 -0.96639 0.96690 -1.13922 3.10544 3.07098 0.96485 -1.07368 -1.14591 3.03115 0.99262 0.98218 3.11823 -1.12031 3.11059 -1.03655 1.00809 -1.12638 1.00967 3.05431 -0.98097 -3.11701 1.12144 1.12715 -1.00889 -3.05363 -3.10999 1.03716 -1.00758 0.01515 -3.09083 3.10428 -0.00170 3.10849 -0.03492 0.02916 -3.11425 0.24383 2.35509 -1.83521 -2.95536 -0.84410 1.24878 2.93761 -1.27185 0.80455 -0.24143 1.83230 -2.37449 -0.38080 1.66658 -2.52656 -2.49729 -0.44991 1.64014 1.68329 -2.55251 -0.46246 0.37802 -1.67209 2.52811 -1.65438 2.57869 0.49571 2.49696 0.44684 -1.63614 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000003 0.002237 0.000592 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.693001e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 499 A 482 A 482 756 499 63 63 1261.0420334660 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0360113802 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.625990 0.000000 2.315988 2.311491 0.000000 4.023846 2.265912 2.349842 0.000000 2.757858 2.808269 1.494146 3.725652 0.000000 3.835376 3.050524 2.523082 4.362161 1.535179 0.000000 3.794762 3.060126 2.522353 4.367542 1.534998 2.556799 0.000000 4.743707 4.343806 3.857658 5.845648 2.511278 1.536104 2.971593 0.000000 4.712394 4.350041 3.857624 5.849645 2.511771 2.971945 1.536056 2.531240 0.000000 5.417033 4.510988 4.362694 6.281975 2.936191 2.536486 2.536673 1.534529 1.534521 0.000000 2.356122 4.044756 2.415114 2.365308 3.781473 4.728535 4.734759 6.071737 6.077171 6.716145 0.000000 3.561858 3.517271 2.732748 1.360045 4.226821 5.023540 5.031925 6.487939 6.494685 7.048756 1.352990 0.000000 1.239340 3.615925 1.425220 2.785207 2.496167 3.568306 3.553697 4.781250 4.771254 5.414915 1.429113 2.414855 0.000000 3.055562 5.530926 3.867056 3.656940 5.130814 6.086516 6.073515 7.359238 7.349383 8.055861 1.506281 2.361662 2.641106 0.000000 4.730769 4.807598 4.224645 2.541795 5.717854 6.488365 6.480977 7.966058 7.960411 8.542253 2.376316 1.495989 3.725978 2.482589 0.000000 4.466446 5.873713 4.726423 3.692335 6.143499 6.952786 7.067959 8.354922 8.450627 9.068376 2.386058 2.369345 3.787002 1.554818 1.551433 0.000000 3.594135 1.231700 1.388605 1.380700 2.483128 3.098405 3.103911 4.533243 4.536938 4.904719 2.814080 2.407639 2.479805 4.304967 3.812159 4.735390 0.000000 2.158717 3.843561 2.044965 4.394204 1.088102 2.126315 2.126446 2.711883 2.713147 3.263512 3.839852 4.599571 2.417478 4.983553 6.036485 6.197063 3.321192 0.000000 4.605329 2.438841 2.820317 4.139441 2.169937 1.091674 2.842862 2.160675 3.389313 2.816681 5.045428 5.048217 4.082226 6.487526 6.472960 7.154334 2.875642 3.040393 0.000000 3.675990 3.541723 2.719156 4.408554 2.159799 1.094248 3.492223 2.175113 3.952477 3.486569 4.511536 4.884939 3.458351 5.755476 6.274128 6.584253 3.355815 2.446546 1.764656 0.000000 3.604168 3.556002 2.718114 4.417831 2.159483 3.492147 1.094245 3.951694 2.175032 3.486622 4.522589 4.899665 3.432925 5.732356 6.261513 6.787557 3.364667 2.446424 3.834908 4.301465 0.000000 4.568557 2.449693 2.817933 4.143339 2.168984 2.842495 1.091863 3.390069 2.161365 2.818285 5.049733 5.054973 4.067192 6.472888 6.463094 7.270348 2.879874 3.039984 2.694332 3.834192 1.764766 0.000000 5.631316 4.871324 4.671795 6.462530 3.461928 2.163339 3.966052 1.094274 3.483684 2.174148 6.832744 7.165580 5.619005 8.120822 8.612109 9.026254 5.188220 3.714814 2.468987 2.513928 4.990784 4.212716 0.000000 4.446998 5.103788 4.133408 6.314332 2.783267 2.163331 3.372691 1.097343 2.799410 2.159272 6.126977 6.755134 4.765134 7.271869 8.212817 8.405766 5.068390 2.531447 3.061376 2.474343 4.169339 4.053752 1.760476 0.000000 4.413135 5.109781 4.134067 6.318810 2.784385 3.373976 2.163010 2.799614 1.097349 2.159155 6.133286 6.762545 4.755492 7.262283 8.207854 8.504961 5.072427 2.533571 4.053890 4.171421 2.473427 3.061692 3.797820 2.620494 0.000000 5.586144 4.880361 4.671452 6.468292 3.462326 3.966037 2.163500 3.483700 1.094271 2.174175 6.840714 7.175651 5.604261 8.105338 8.602826 9.176805 5.193331 3.716318 4.211320 4.991198 2.514531 2.469689 4.321470 3.797854 1.760422 0.000000 6.225456 5.596070 5.395106 7.370086 3.930991 3.485930 3.486048 2.170537 2.170550 1.094673 7.704334 8.104389 6.360723 8.995779 9.599720 10.069293 5.994817 4.076834 3.809493 4.319652 4.319576 3.811225 2.509870 2.481215 2.480838 2.510127 0.000000 6.029308 4.160067 4.585664 6.183802 3.339143 2.802930 2.803789 2.159829 2.159927 1.097479 6.999421 7.124973 5.815402 8.421749 8.592652 9.289124 4.814465 3.944734 2.640322 3.809560 3.810602 2.642774 2.485729 3.061530 3.061505 2.485729 1.761536 0.000000 3.017225 6.136193 4.279320 4.425092 5.378206 6.205257 6.477304 7.389899 7.618424 8.233836 2.176155 3.202022 2.947516 1.092220 3.378250 2.213909 4.914470 5.062184 6.727700 5.724781 6.211054 6.991086 8.103139 7.172670 7.416776 8.456556 9.112820 8.696807 0.000000 3.262370 6.016140 4.296662 4.225255 5.467322 6.613387 6.202254 7.793650 7.452361 8.338168 2.150855 2.997978 3.046623 1.096007 3.052041 2.208949 4.808457 5.240428 7.061096 6.410327 5.676971 6.654569 8.646090 7.655191 7.295623 8.115914 9.244695 8.747673 1.760901 0.000000 5.251662 5.107629 4.692523 2.935202 6.159241 7.073681 6.693003 8.517138 8.207165 8.924316 2.992579 2.122172 4.262936 3.043446 1.096341 2.212586 4.199456 6.510815 7.019051 7.000083 6.339396 6.611848 9.226338 8.794020 8.484099 8.733157 9.983789 8.935476 4.062983 3.257687 0.000000 5.544831 5.006898 4.798385 2.832385 6.274649 6.838614 7.088880 8.360098 8.564163 8.998398 3.216089 2.163933 4.485783 3.389090 1.092374 2.227539 4.170509 6.692756 6.692686 6.561565 6.994434 6.959654 8.896515 8.689644 8.893673 9.221554 10.071740 8.955497 4.131291 4.076917 1.763981 0.000000 4.848505 6.231453 5.123862 4.120498 6.498503 7.102654 7.585202 8.514307 8.917413 9.380653 2.919960 2.904405 4.216818 2.174319 2.168318 1.092356 5.130168 6.539796 7.298352 6.581936 7.432877 7.791390 9.083232 8.551461 8.967427 9.720914 10.370098 9.602328 2.373392 3.037729 3.042709 2.388374 0.000000 5.253126 6.790115 5.664210 4.576078 7.071399 7.969077 7.898228 9.348345 9.289236 10.002014 3.296940 3.278454 4.674196 2.214395 2.206501 1.090140 5.666629 7.083141 8.180512 7.634744 7.509995 8.105819 10.056840 9.369465 9.309138 9.962600 10.995319 10.234331 2.806201 2.422492 2.427842 2.813442 1.764352 0.000000 5.036775 2.450214 3.254495 1.013319 4.517894 5.003447 5.013516 6.477043 6.484558 6.839892 3.283922 2.072984 3.798380 4.433349 2.776958 4.166918 2.040134 5.288432 4.583638 5.088791 5.105823 4.593179 7.008111 7.056405 7.064152 7.019515 7.934510 6.592694 5.244577 4.993386 3.016059 2.752450 4.547860 4.963429 0.000000 C13H18N2O2 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 0 216.15129999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;3;4;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4682,-2.2123,-.0687;-.5927,2.29,-.0086;-.1147,.0285,-.0142;1.582,1.6542,-.0316;-1.561,-.346,.0044;-2.2742,.1001,1.2886;-2.3025,.0867,-1.268;-3.7138,-.4358,1.2943;-3.7423,-.4476,-1.2367;-4.477,-.0034,.0352;2.21,-.6263,-.0242;2.5377,.6864,-.0297;.8392,-1.0302,-.0388;3.4386,-1.4961,-.0756;4.0146,.9187,-.0825;4.5758,-.4881,.2532;.2302,1.3736,-.0176;-1.5438,-1.434,.0102;-2.2916,1.1898,1.352;-1.7236,-.2743,2.1569;-1.7714,-.2974,-2.1442;-2.3194,1.1759,-1.3421;-4.2302,-.0867,2.1937;-3.6933,-1.5318,1.3437;-3.7235,-1.5441,-1.2766;-4.2786,-.1064,-2.1275;-5.4911,-.4153,.0485;-4.5756,1.0896,.0313;3.4001,-2.3248,.6348;3.559,-1.9315,-1.0742;4.2874,1.2436,-1.0934;4.3404,1.698,.6102;4.7999,-.5353,1.3213;5.4952,-.7039,-.2915;1.8329,2.6359,-.029; 1.1627279 0.2705225 0.2425491 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= 482 RedAO= T EigKep= 1.03D-06 NBF= 482 NBsUse= 482 1.00D-06 EigRej= -1.00D+00 NBFU= 482 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= 498 498 498 498 498 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -766.499634105762 -766.499634106 1 7.631420600098e+02 -4.307480754673e+03 1.516824228084e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605517108 LenY= 6605267608 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10823 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 830000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 2.64D-14 1.00D-09 XBig12= 1.90D+02 7.62D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 2.64D-14 1.00D-09 XBig12= 3.84D+01 1.09D+00. 105 vectors produced by pass 2 Test12= 2.64D-14 1.00D-09 XBig12= 2.98D-01 5.34D-02. 105 vectors produced by pass 3 Test12= 2.64D-14 1.00D-09 XBig12= 9.56D-04 2.41D-03. 105 vectors produced by pass 4 Test12= 2.64D-14 1.00D-09 XBig12= 2.04D-06 1.32D-04. 84 vectors produced by pass 5 Test12= 2.64D-14 1.00D-09 XBig12= 3.43D-09 4.07D-06. 26 vectors produced by pass 6 Test12= 2.64D-14 1.00D-09 XBig12= 4.60D-12 1.36D-07. 3 vectors produced by pass 7 Test12= 2.64D-14 1.00D-09 XBig12= 5.03D-15 6.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 638 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 243.38 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 272.807 1.179 272.274 -0.823 0.597 185.070 255.927 4.588 289.648 -1.100 0.741 186.077 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT69063.200S 2022-09-10T13:46:45.000 -19.10963 -19.10814 -14.37718 -14.37606 -10.32797 -10.29383 -10.23981 -10.20744 -10.18101 -10.17777 -10.17282 -10.16955 -10.15841 -10.15837 -10.15686 -10.15686 -10.15468 -1.08325 -1.05055 -0.98193 -0.94033 -0.85386 -0.82661 -0.76008 -0.73870 -0.73382 -0.72162 -0.66574 -0.64681 -0.60814 -0.60639 -0.59662 -0.57429 -0.54805 -0.54277 -0.49360 -0.49072 -0.47320 -0.46627 -0.46169 -0.44955 -0.43950 -0.43069 -0.42133 -0.40862 -0.40332 -0.39969 -0.39478 -0.38687 -0.37644 -0.36397 -0.35734 -0.35169 -0.34693 -0.34125 -0.32544 -0.32399 -0.30936 -0.30838 -0.29305 -0.28202 -0.27791 -0.23719 -0.04172 -0.00456 0.00361 0.01452 0.01907 0.02728 0.02845 0.03311 0.03869 0.04445 0.04990 0.05605 0.05720 0.06147 0.06330 0.07300 0.07499 0.08138 0.08610 0.09099 0.09415 0.09624 0.10390 0.10674 0.10939 0.11362 0.11632 0.11887 0.11973 0.13092 0.13345 0.13579 0.14420 0.14622 0.15131 0.15444 0.15698 0.16218 0.16753 0.17010 0.17323 0.17540 0.17840 0.18242 0.18417 0.18510 0.18930 0.19169 0.19391 0.19732 0.20406 0.20449 0.21039 0.21551 0.21730 0.21837 0.22056 0.22305 0.23013 0.23357 0.23671 0.23822 0.24223 0.24817 0.25106 0.25571 0.25846 0.26164 0.26365 0.26502 0.27049 0.27207 0.27874 0.28181 0.28522 0.28968 0.29594 0.29654 0.29863 0.30423 0.30723 0.30904 0.31282 0.31506 0.32025 0.32110 0.33093 0.33309 0.34107 0.34174 0.34341 0.35131 0.36045 0.36310 0.37599 0.37968 0.38809 0.39198 0.40285 0.40640 0.42804 0.42921 0.43883 0.44393 0.45138 0.45375 0.45987 0.47432 0.48552 0.48747 0.50091 0.51028 0.51441 0.52323 0.52859 0.53877 0.54978 0.55450 0.56147 0.56757 0.57147 0.59918 0.60248 0.61090 0.61609 0.62018 0.62925 0.64727 0.65182 0.65289 0.65621 0.66359 0.66648 0.68213 0.68345 0.68632 0.68776 0.69529 0.69872 0.70564 0.71383 0.71984 0.72241 0.72490 0.73179 0.74185 0.74661 0.74974 0.75259 0.75675 0.76225 0.76865 0.77120 0.77603 0.78228 0.78480 0.80644 0.80770 0.82089 0.84537 0.84818 0.86505 0.87207 0.89029 0.90532 0.91484 0.91828 0.93649 0.95145 0.95655 0.97259 0.98758 1.00394 1.00943 1.01643 1.05335 1.06284 1.06651 1.09567 1.10842 1.12177 1.13779 1.14325 1.15706 1.16592 1.17497 1.18208 1.19497 1.20558 1.21222 1.22178 1.23241 1.23944 1.24341 1.25577 1.26470 1.28242 1.28942 1.30046 1.30597 1.32889 1.36099 1.36921 1.40686 1.42571 1.44993 1.45342 1.46694 1.48105 1.48897 1.49982 1.52517 1.53267 1.54629 1.55251 1.55772 1.56772 1.57022 1.57557 1.58265 1.58511 1.58624 1.59453 1.60778 1.61223 1.61729 1.62384 1.63190 1.64417 1.64581 1.65508 1.66524 1.67287 1.68317 1.68767 1.70084 1.71242 1.71436 1.72649 1.73384 1.75423 1.77149 1.78993 1.79570 1.79860 1.80296 1.80822 1.81242 1.82169 1.82759 1.83501 1.84674 1.85370 1.86451 1.86764 1.87077 1.88219 1.89225 1.91570 1.91709 1.93896 1.94204 1.98848 2.01306 2.01585 2.02158 2.04387 2.07751 2.08072 2.08350 2.10555 2.10838 2.14540 2.15451 2.15532 2.18790 2.19605 2.22166 2.22284 2.24359 2.24725 2.26401 2.26750 2.27846 2.28869 2.30749 2.33016 2.34398 2.34500 2.35041 2.36418 2.38335 2.40491 2.41464 2.45003 2.45738 2.46566 2.47448 2.48950 2.49739 2.50434 2.53546 2.54938 2.55913 2.57254 2.57348 2.58930 2.60433 2.62457 2.63847 2.65268 2.66695 2.67018 2.68575 2.69841 2.70686 2.71588 2.72790 2.73871 2.74983 2.76517 2.78577 2.79628 2.80381 2.80748 2.81707 2.82683 2.83241 2.83683 2.84966 2.86637 2.86848 2.87839 2.88588 2.89672 2.90057 2.91847 2.92573 2.93601 2.93899 2.95599 2.95989 2.96864 3.00481 3.02307 3.05339 3.05985 3.07591 3.10685 3.12414 3.13487 3.15160 3.17290 3.24407 3.27469 3.32877 3.33141 3.33502 3.38081 3.39331 3.41299 3.43501 3.46253 3.50909 3.55510 3.59359 3.61505 3.65159 3.67342 3.77219 3.78684 3.80793 3.82213 3.84333 3.84686 3.91148 3.91268 3.92510 3.93884 3.96202 4.00882 4.06562 4.12756 4.13932 4.15324 4.17186 4.25605 4.30431 4.30750 4.34943 4.36585 4.43880 4.73053 4.89900 4.92723 5.06863 5.08670 5.21515 5.26497 5.38334 5.77788 5.84339 23.69046 23.82692 23.85552 23.86730 23.90333 23.90927 23.92749 23.94592 23.94690 23.95314 23.95488 23.98341 24.17416 35.56684 35.66676 50.02796 50.05461 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 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.474043 -0.423227 0.302507 -0.335395 -1.038609 0.058289 0.066381 -0.450425 -0.448249 -0.412967 1.477616 -0.614256 -0.099272 -0.538867 -0.501814 -0.410379 0.472788 0.205870 0.176686 0.162440 0.161740 0.176108 0.158355 0.157350 0.157378 0.158175 0.155098 0.150846 0.182484 0.187118 0.210646 0.197640 0.185092 0.176602 0.410294 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 O O N N C C C C C C C C C C C C C -0.474043 -0.423227 0.302507 0.074899 -0.832740 0.397415 0.404229 -0.134720 -0.132696 -0.107023 1.477616 -0.614256 -0.099272 -0.169265 -0.093527 -0.048686 0.472788 -0.00000 2.27313004e+00 1.25951007e+00 -5.91573930e-03 2.72806670e+02 1.17879359e+00 2.72274362e+02 -8.22641722e-01 5.96673638e-01 1.85070086e+02 -3.6009 -0.0008 -0.0006 -0.0004 6.7703 13.7822 39.0222 45.2607 81.5677 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.7397 45.0739 81.5673 109.2868 136.0606 175.0899 187.2568 208.7798 232.4327 235.9505 271.3110 300.2598 354.5355 404.2389 409.3867 457.8494 467.8955 480.3149 492.6213 547.4396 564.7932 583.0660 595.6451 671.8833 737.0770 753.7975 763.1903 774.7108 805.2878 805.6343 835.8890 854.6967 886.9239 899.5160 908.8339 909.5477 937.1963 938.9832 1006.2177 1012.2948 1036.6504 1056.0648 1071.8395 1072.3833 1094.8305 1103.3453 1117.8430 1143.6188 1158.1613 1186.1885 1205.9942 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EM64L-G16RevC.01 99 C1[X(C13H18N2O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/le #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction lenacil CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 499 A 482 A 482 756 499 63 63 1261.0420334660 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0360113802 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.625990 0.000000 2.315988 2.311491 0.000000 4.023846 2.265912 2.349842 0.000000 2.757858 2.808269 1.494146 3.725652 0.000000 3.835376 3.050524 2.523082 4.362161 1.535179 0.000000 3.794762 3.060126 2.522353 4.367542 1.534998 2.556799 0.000000 4.743707 4.343806 3.857658 5.845648 2.511278 1.536104 2.971593 0.000000 4.712394 4.350041 3.857624 5.849645 2.511771 2.971945 1.536056 2.531240 0.000000 5.417033 4.510988 4.362694 6.281975 2.936191 2.536486 2.536673 1.534529 1.534521 0.000000 2.356122 4.044756 2.415114 2.365308 3.781473 4.728535 4.734759 6.071737 6.077171 6.716145 0.000000 3.561858 3.517271 2.732748 1.360045 4.226821 5.023540 5.031925 6.487939 6.494685 7.048756 1.352990 0.000000 1.239340 3.615925 1.425220 2.785207 2.496167 3.568306 3.553697 4.781250 4.771254 5.414915 1.429113 2.414855 0.000000 3.055562 5.530926 3.867056 3.656940 5.130814 6.086516 6.073515 7.359238 7.349383 8.055861 1.506281 2.361662 2.641106 0.000000 4.730769 4.807598 4.224645 2.541795 5.717854 6.488365 6.480977 7.966058 7.960411 8.542253 2.376316 1.495989 3.725978 2.482589 0.000000 4.466446 5.873713 4.726423 3.692335 6.143499 6.952786 7.067959 8.354922 8.450627 9.068376 2.386058 2.369345 3.787002 1.554818 1.551433 0.000000 3.594135 1.231700 1.388605 1.380700 2.483128 3.098405 3.103911 4.533243 4.536938 4.904719 2.814080 2.407639 2.479805 4.304967 3.812159 4.735390 0.000000 2.158717 3.843561 2.044965 4.394204 1.088102 2.126315 2.126446 2.711883 2.713147 3.263512 3.839852 4.599571 2.417478 4.983553 6.036485 6.197063 3.321192 0.000000 4.605329 2.438841 2.820317 4.139441 2.169937 1.091674 2.842862 2.160675 3.389313 2.816681 5.045428 5.048217 4.082226 6.487526 6.472960 7.154334 2.875642 3.040393 0.000000 3.675990 3.541723 2.719156 4.408554 2.159799 1.094248 3.492223 2.175113 3.952477 3.486569 4.511536 4.884939 3.458351 5.755476 6.274128 6.584253 3.355815 2.446546 1.764656 0.000000 3.604168 3.556002 2.718114 4.417831 2.159483 3.492147 1.094245 3.951694 2.175032 3.486622 4.522589 4.899665 3.432925 5.732356 6.261513 6.787557 3.364667 2.446424 3.834908 4.301465 0.000000 4.568557 2.449693 2.817933 4.143339 2.168984 2.842495 1.091863 3.390069 2.161365 2.818285 5.049733 5.054973 4.067192 6.472888 6.463094 7.270348 2.879874 3.039984 2.694332 3.834192 1.764766 0.000000 5.631316 4.871324 4.671795 6.462530 3.461928 2.163339 3.966052 1.094274 3.483684 2.174148 6.832744 7.165580 5.619005 8.120822 8.612109 9.026254 5.188220 3.714814 2.468987 2.513928 4.990784 4.212716 0.000000 4.446998 5.103788 4.133408 6.314332 2.783267 2.163331 3.372691 1.097343 2.799410 2.159272 6.126977 6.755134 4.765134 7.271869 8.212817 8.405766 5.068390 2.531447 3.061376 2.474343 4.169339 4.053752 1.760476 0.000000 4.413135 5.109781 4.134067 6.318810 2.784385 3.373976 2.163010 2.799614 1.097349 2.159155 6.133286 6.762545 4.755492 7.262283 8.207854 8.504961 5.072427 2.533571 4.053890 4.171421 2.473427 3.061692 3.797820 2.620494 0.000000 5.586144 4.880361 4.671452 6.468292 3.462326 3.966037 2.163500 3.483700 1.094271 2.174175 6.840714 7.175651 5.604261 8.105338 8.602826 9.176805 5.193331 3.716318 4.211320 4.991198 2.514531 2.469689 4.321470 3.797854 1.760422 0.000000 6.225456 5.596070 5.395106 7.370086 3.930991 3.485930 3.486048 2.170537 2.170550 1.094673 7.704334 8.104389 6.360723 8.995779 9.599720 10.069293 5.994817 4.076834 3.809493 4.319652 4.319576 3.811225 2.509870 2.481215 2.480838 2.510127 0.000000 6.029308 4.160067 4.585664 6.183802 3.339143 2.802930 2.803789 2.159829 2.159927 1.097479 6.999421 7.124973 5.815402 8.421749 8.592652 9.289124 4.814465 3.944734 2.640322 3.809560 3.810602 2.642774 2.485729 3.061530 3.061505 2.485729 1.761536 0.000000 3.017225 6.136193 4.279320 4.425092 5.378206 6.205257 6.477304 7.389899 7.618424 8.233836 2.176155 3.202022 2.947516 1.092220 3.378250 2.213909 4.914470 5.062184 6.727700 5.724781 6.211054 6.991086 8.103139 7.172670 7.416776 8.456556 9.112820 8.696807 0.000000 3.262370 6.016140 4.296662 4.225255 5.467322 6.613387 6.202254 7.793650 7.452361 8.338168 2.150855 2.997978 3.046623 1.096007 3.052041 2.208949 4.808457 5.240428 7.061096 6.410327 5.676971 6.654569 8.646090 7.655191 7.295623 8.115914 9.244695 8.747673 1.760901 0.000000 5.251662 5.107629 4.692523 2.935202 6.159241 7.073681 6.693003 8.517138 8.207165 8.924316 2.992579 2.122172 4.262936 3.043446 1.096341 2.212586 4.199456 6.510815 7.019051 7.000083 6.339396 6.611848 9.226338 8.794020 8.484099 8.733157 9.983789 8.935476 4.062983 3.257687 0.000000 5.544831 5.006898 4.798385 2.832385 6.274649 6.838614 7.088880 8.360098 8.564163 8.998398 3.216089 2.163933 4.485783 3.389090 1.092374 2.227539 4.170509 6.692756 6.692686 6.561565 6.994434 6.959654 8.896515 8.689644 8.893673 9.221554 10.071740 8.955497 4.131291 4.076917 1.763981 0.000000 4.848505 6.231453 5.123862 4.120498 6.498503 7.102654 7.585202 8.514307 8.917413 9.380653 2.919960 2.904405 4.216818 2.174319 2.168318 1.092356 5.130168 6.539796 7.298352 6.581936 7.432877 7.791390 9.083232 8.551461 8.967427 9.720914 10.370098 9.602328 2.373392 3.037729 3.042709 2.388374 0.000000 5.253126 6.790115 5.664210 4.576078 7.071399 7.969077 7.898228 9.348345 9.289236 10.002014 3.296940 3.278454 4.674196 2.214395 2.206501 1.090140 5.666629 7.083141 8.180512 7.634744 7.509995 8.105819 10.056840 9.369465 9.309138 9.962600 10.995319 10.234331 2.806201 2.422492 2.427842 2.813442 1.764352 0.000000 5.036775 2.450214 3.254495 1.013319 4.517894 5.003447 5.013516 6.477043 6.484558 6.839892 3.283922 2.072984 3.798380 4.433349 2.776958 4.166918 2.040134 5.288432 4.583638 5.088791 5.105823 4.593179 7.008111 7.056405 7.064152 7.019515 7.934510 6.592694 5.244577 4.993386 3.016059 2.752450 4.547860 4.963429 0.000000 C13H18N2O2 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 0 216.15129999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;3;4;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4682,-2.2123,-.0687;-.5927,2.29,-.0086;-.1147,.0285,-.0142;1.582,1.6542,-.0316;-1.561,-.346,.0044;-2.2742,.1001,1.2886;-2.3025,.0867,-1.268;-3.7138,-.4358,1.2943;-3.7423,-.4476,-1.2367;-4.477,-.0034,.0352;2.21,-.6263,-.0242;2.5377,.6864,-.0297;.8392,-1.0302,-.0388;3.4386,-1.4961,-.0756;4.0146,.9187,-.0825;4.5758,-.4881,.2532;.2302,1.3736,-.0176;-1.5438,-1.434,.0102;-2.2916,1.1898,1.352;-1.7236,-.2743,2.1569;-1.7714,-.2974,-2.1442;-2.3194,1.1759,-1.3421;-4.2302,-.0867,2.1937;-3.6933,-1.5318,1.3437;-3.7235,-1.5441,-1.2766;-4.2786,-.1064,-2.1275;-5.4911,-.4153,.0485;-4.5756,1.0896,.0313;3.4001,-2.3248,.6348;3.559,-1.9315,-1.0742;4.2874,1.2436,-1.0934;4.3404,1.698,.6102;4.7999,-.5353,1.3213;5.4952,-.7039,-.2915;1.8329,2.6359,-.029; 1.1627279 0.2705225 0.2425491 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= 482 RedAO= T EigKep= 1.03D-06 NBF= 482 NBsUse= 482 1.00D-06 EigRej= -1.00D+00 NBFU= 482 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= 498 498 498 498 498 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -766.499634105753 -766.499634105748 0.000000000005 -766.499634106 2 7.631420602911e+02 -4.307480755335e+03 1.516824228465e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605517108 LenY= 6605267608 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. PT1156.700S 2022-09-10T13:48:01.000 -19.10963 -19.10814 -14.37718 -14.37606 -10.32797 -10.29383 -10.23981 -10.20744 -10.18101 -10.17777 -10.17282 -10.16955 -10.15841 -10.15837 -10.15686 -10.15686 -10.15468 -1.08325 -1.05055 -0.98193 -0.94033 -0.85386 -0.82661 -0.76008 -0.73870 -0.73382 -0.72162 -0.66574 -0.64681 -0.60814 -0.60639 -0.59662 -0.57429 -0.54805 -0.54277 -0.49360 -0.49072 -0.47320 -0.46627 -0.46169 -0.44955 -0.43950 -0.43069 -0.42133 -0.40862 -0.40332 -0.39969 -0.39478 -0.38687 -0.37644 -0.36397 -0.35734 -0.35169 -0.34693 -0.34125 -0.32544 -0.32399 -0.30936 -0.30838 -0.29305 -0.28202 -0.27791 -0.23719 -0.04172 -0.00456 0.00361 0.01452 0.01907 0.02728 0.02845 0.03311 0.03869 0.04445 0.04990 0.05605 0.05720 0.06147 0.06330 0.07300 0.07499 0.08138 0.08610 0.09099 0.09415 0.09624 0.10390 0.10674 0.10939 0.11362 0.11632 0.11887 0.11973 0.13092 0.13345 0.13579 0.14420 0.14622 0.15131 0.15444 0.15698 0.16218 0.16753 0.17010 0.17323 0.17540 0.17840 0.18242 0.18417 0.18510 0.18930 0.19169 0.19391 0.19732 0.20406 0.20449 0.21039 0.21551 0.21730 0.21837 0.22056 0.22305 0.23013 0.23357 0.23671 0.23822 0.24223 0.24817 0.25106 0.25571 0.25846 0.26164 0.26365 0.26502 0.27049 0.27207 0.27874 0.28181 0.28522 0.28968 0.29594 0.29654 0.29863 0.30423 0.30723 0.30904 0.31282 0.31506 0.32025 0.32110 0.33093 0.33309 0.34107 0.34174 0.34341 0.35131 0.36045 0.36310 0.37599 0.37968 0.38809 0.39198 0.40285 0.40640 0.42804 0.42921 0.43883 0.44393 0.45138 0.45375 0.45987 0.47432 0.48552 0.48747 0.50091 0.51028 0.51441 0.52323 0.52859 0.53877 0.54978 0.55450 0.56147 0.56757 0.57147 0.59918 0.60248 0.61090 0.61609 0.62018 0.62925 0.64727 0.65182 0.65289 0.65621 0.66359 0.66648 0.68213 0.68345 0.68632 0.68776 0.69529 0.69872 0.70564 0.71383 0.71984 0.72241 0.72490 0.73179 0.74185 0.74661 0.74974 0.75259 0.75675 0.76225 0.76865 0.77120 0.77603 0.78228 0.78480 0.80644 0.80770 0.82089 0.84537 0.84818 0.86505 0.87207 0.89029 0.90532 0.91484 0.91828 0.93649 0.95145 0.95655 0.97259 0.98758 1.00394 1.00943 1.01643 1.05335 1.06284 1.06651 1.09567 1.10842 1.12177 1.13779 1.14325 1.15706 1.16592 1.17497 1.18208 1.19497 1.20558 1.21222 1.22178 1.23241 1.23944 1.24341 1.25577 1.26470 1.28242 1.28942 1.30046 1.30597 1.32889 1.36099 1.36921 1.40686 1.42571 1.44993 1.45342 1.46694 1.48105 1.48897 1.49982 1.52517 1.53267 1.54629 1.55251 1.55772 1.56772 1.57022 1.57557 1.58265 1.58511 1.58624 1.59453 1.60778 1.61223 1.61729 1.62384 1.63190 1.64417 1.64581 1.65508 1.66524 1.67287 1.68317 1.68767 1.70084 1.71242 1.71436 1.72649 1.73384 1.75423 1.77149 1.78993 1.79570 1.79860 1.80296 1.80822 1.81242 1.82169 1.82759 1.83501 1.84674 1.85370 1.86451 1.86764 1.87077 1.88219 1.89225 1.91570 1.91709 1.93896 1.94204 1.98848 2.01306 2.01585 2.02158 2.04387 2.07751 2.08072 2.08350 2.10555 2.10838 2.14540 2.15451 2.15532 2.18790 2.19605 2.22166 2.22284 2.24359 2.24725 2.26401 2.26750 2.27846 2.28869 2.30749 2.33016 2.34398 2.34500 2.35041 2.36418 2.38335 2.40491 2.41464 2.45003 2.45738 2.46566 2.47448 2.48950 2.49739 2.50434 2.53546 2.54938 2.55913 2.57254 2.57348 2.58930 2.60433 2.62457 2.63847 2.65268 2.66695 2.67018 2.68575 2.69841 2.70686 2.71588 2.72790 2.73871 2.74983 2.76517 2.78577 2.79628 2.80381 2.80748 2.81707 2.82683 2.83241 2.83683 2.84966 2.86637 2.86848 2.87839 2.88588 2.89672 2.90057 2.91847 2.92573 2.93601 2.93899 2.95599 2.95989 2.96864 3.00481 3.02307 3.05339 3.05985 3.07591 3.10685 3.12414 3.13487 3.15160 3.17290 3.24407 3.27469 3.32877 3.33141 3.33502 3.38081 3.39331 3.41299 3.43501 3.46253 3.50909 3.55510 3.59359 3.61505 3.65159 3.67342 3.77219 3.78684 3.80793 3.82213 3.84333 3.84686 3.91148 3.91268 3.92510 3.93884 3.96202 4.00882 4.06562 4.12756 4.13932 4.15324 4.17186 4.25605 4.30431 4.30750 4.34943 4.36585 4.43880 4.73053 4.89900 4.92723 5.06863 5.08670 5.21515 5.26497 5.38334 5.77788 5.84339 23.69046 23.82692 23.85552 23.86730 23.90333 23.90927 23.92749 23.94592 23.94690 23.95314 23.95488 23.98341 24.17416 35.56684 35.66676 50.02796 50.05461 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 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.474043 -0.423227 0.302507 -0.335395 -1.038609 0.058289 0.066381 -0.450425 -0.448249 -0.412967 1.477616 -0.614256 -0.099272 -0.538867 -0.501814 -0.410379 0.472788 0.205870 0.176686 0.162440 0.161740 0.176108 0.158355 0.157350 0.157378 0.158175 0.155098 0.150846 0.182484 0.187118 0.210646 0.197640 0.185092 0.176602 0.410294 -0.00000 5.7777 3.2014 -0.0150 6.6054 -76.2973 -116.3139 -100.8182 13.4223 -0.6058 -0.4971 21.5125 -18.5041 -3.0084 13.4223 -0.6058 -0.4971 81.5718 30.1394 -0.6083 28.7917 15.1579 -2.8319 4.1569 1.7248 1.5474 -0.2376 -4704.1929 -1024.6253 -446.2108 55.9348 -16.0347 97.3745 -3.5209 -1.0212 -0.2336 -941.0669 -897.1416 -230.6787 1.2507 2.2192 -2.4309 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO APULGAR 2022-09-10T00:00:00.000 0 Wavefunction lenacil CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-766.4996341 RMSD=3.281e-09 Dipole=2.2682808,-1.2682309,-0.0035356 Quadrupole=15.9171325,-13.6744579,-2.2426746,-10.096021,0.3737562,-0.4510544 PG=C01 [X(C13H18N2O2)] 0 0.4509902534 2.2106430884 0.0830347435 0 -0.6272016535 -2.2870021765 -0.0090043808 0 -0.1404577602 -0.0274438584 0.012620964 0 1.5499714534 -1.6596749024 0.018077456 0 -1.585338053 0.3527541173 -0.0029832395 0 -2.3005173649 -0.0814579493 -1.2901320752 0 -2.328282166 -0.0861482131 1.2665113739 0 -3.7380334406 0.4599851686 -1.2917504942 0 -3.7660353231 0.4538459733 1.2393270746 0 -4.5026098419 0.0215731146 -0.0355666043 0 2.1866813318 0.6183080725 0.0268403936 0 2.5093177162 -0.6956448246 0.0229623268 0 0.8174735168 1.0273533036 0.0445874135 0 3.418664534 1.483065972 0.0842426817 0 3.9853276096 -0.9339632887 0.073782033 0 4.5519320193 0.4730735543 -0.2520281748 0 0.1992316342 -1.3738452851 0.0064412553 0 -1.5639791362 1.4406442676 -0.0009731996 0 -2.3220914365 -1.170590533 -1.3613794405 0 -1.7486024091 0.2970217616 -2.1558815449 0 -1.7955080088 0.2896416555 2.145321002 0 -2.3493353824 -1.1757929466 1.3328096413 0 -4.2559552148 0.1192521585 -2.1934679492 0 -3.7133189449 1.5562613919 -1.3333367135 0 -3.7430188392 1.5499185994 1.2869816312 0 -4.3034320774 0.1083324021 2.1277271232 0 -5.515185496 0.4373809162 -0.0457761375 0 -4.6054840687 -1.0710663955 -0.0394437226 0 3.3831708054 2.3169198211 -0.6202938681 0 3.5408940175 1.9108729449 1.0858772917 0 4.2571341238 -1.267100441 1.0822978601 0 4.3080434368 -1.7095124339 -0.6245437944 0 4.7759637699 0.5270018211 -1.3198031056 0 5.4721726685 0.6814118526 0.294009072 0 1.7970428868 -2.642364469 0.0084200286 Gaussian 16 10-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C13H18N2O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;3;4;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.451,2.2106,.083;-.6272,-2.287,-.009;-.1405,-.0274,.0126;1.55,-1.6597,.0181;-1.5853,.3528,-.003;-2.3005,-.0815,-1.2901;-2.3283,-.0861,1.2665;-3.738,.46,-1.2917;-3.766,.4538,1.2393;-4.5026,.0216,-.0356;2.1867,.6183,.0268;2.5093,-.6956,.023;.8175,1.0274,.0446;3.4187,1.4831,.0842;3.9853,-.934,.0738;4.5519,.4731,-.252;.1992,-1.3738,.0064;-1.564,1.4406,-.001;-2.3221,-1.1706,-1.3614;-1.7486,.297,-2.1559;-1.7955,.2896,2.1453;-2.3493,-1.1758,1.3328;-4.256,.1193,-2.1935;-3.7133,1.5563,-1.3333;-3.743,1.5499,1.287;-4.3034,.1083,2.1277;-5.5152,.4374,-.0458;-4.6055,-1.0711,-.0394;3.3832,2.3169,-.6203;3.5409,1.9109,1.0859;4.2571,-1.2671,1.0823;4.308,-1.7095,-.6245;4.776,.527,-1.3198;5.4722,.6814,.294;1.797,-2.6424,.0084; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/le #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum lenacil CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 499 A 482 A 482 756 499 63 63 1261.0420334660 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0360113802 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.625990 0.000000 2.315988 2.311491 0.000000 4.023846 2.265912 2.349842 0.000000 2.757858 2.808269 1.494146 3.725652 0.000000 3.835376 3.050524 2.523082 4.362161 1.535179 0.000000 3.794762 3.060126 2.522353 4.367542 1.534998 2.556799 0.000000 4.743707 4.343806 3.857658 5.845648 2.511278 1.536104 2.971593 0.000000 4.712394 4.350041 3.857624 5.849645 2.511771 2.971945 1.536056 2.531240 0.000000 5.417033 4.510988 4.362694 6.281975 2.936191 2.536486 2.536673 1.534529 1.534521 0.000000 2.356122 4.044756 2.415114 2.365308 3.781473 4.728535 4.734759 6.071737 6.077171 6.716145 0.000000 3.561858 3.517271 2.732748 1.360045 4.226821 5.023540 5.031925 6.487939 6.494685 7.048756 1.352990 0.000000 1.239340 3.615925 1.425220 2.785207 2.496167 3.568306 3.553697 4.781250 4.771254 5.414915 1.429113 2.414855 0.000000 3.055562 5.530926 3.867056 3.656940 5.130814 6.086516 6.073515 7.359238 7.349383 8.055861 1.506281 2.361662 2.641106 0.000000 4.730769 4.807598 4.224645 2.541795 5.717854 6.488365 6.480977 7.966058 7.960411 8.542253 2.376316 1.495989 3.725978 2.482589 0.000000 4.466446 5.873713 4.726423 3.692335 6.143499 6.952786 7.067959 8.354922 8.450627 9.068376 2.386058 2.369345 3.787002 1.554818 1.551433 0.000000 3.594135 1.231700 1.388605 1.380700 2.483128 3.098405 3.103911 4.533243 4.536938 4.904719 2.814080 2.407639 2.479805 4.304967 3.812159 4.735390 0.000000 2.158717 3.843561 2.044965 4.394204 1.088102 2.126315 2.126446 2.711883 2.713147 3.263512 3.839852 4.599571 2.417478 4.983553 6.036485 6.197063 3.321192 0.000000 4.605329 2.438841 2.820317 4.139441 2.169937 1.091674 2.842862 2.160675 3.389313 2.816681 5.045428 5.048217 4.082226 6.487526 6.472960 7.154334 2.875642 3.040393 0.000000 3.675990 3.541723 2.719156 4.408554 2.159799 1.094248 3.492223 2.175113 3.952477 3.486569 4.511536 4.884939 3.458351 5.755476 6.274128 6.584253 3.355815 2.446546 1.764656 0.000000 3.604168 3.556002 2.718114 4.417831 2.159483 3.492147 1.094245 3.951694 2.175032 3.486622 4.522589 4.899665 3.432925 5.732356 6.261513 6.787557 3.364667 2.446424 3.834908 4.301465 0.000000 4.568557 2.449693 2.817933 4.143339 2.168984 2.842495 1.091863 3.390069 2.161365 2.818285 5.049733 5.054973 4.067192 6.472888 6.463094 7.270348 2.879874 3.039984 2.694332 3.834192 1.764766 0.000000 5.631316 4.871324 4.671795 6.462530 3.461928 2.163339 3.966052 1.094274 3.483684 2.174148 6.832744 7.165580 5.619005 8.120822 8.612109 9.026254 5.188220 3.714814 2.468987 2.513928 4.990784 4.212716 0.000000 4.446998 5.103788 4.133408 6.314332 2.783267 2.163331 3.372691 1.097343 2.799410 2.159272 6.126977 6.755134 4.765134 7.271869 8.212817 8.405766 5.068390 2.531447 3.061376 2.474343 4.169339 4.053752 1.760476 0.000000 4.413135 5.109781 4.134067 6.318810 2.784385 3.373976 2.163010 2.799614 1.097349 2.159155 6.133286 6.762545 4.755492 7.262283 8.207854 8.504961 5.072427 2.533571 4.053890 4.171421 2.473427 3.061692 3.797820 2.620494 0.000000 5.586144 4.880361 4.671452 6.468292 3.462326 3.966037 2.163500 3.483700 1.094271 2.174175 6.840714 7.175651 5.604261 8.105338 8.602826 9.176805 5.193331 3.716318 4.211320 4.991198 2.514531 2.469689 4.321470 3.797854 1.760422 0.000000 6.225456 5.596070 5.395106 7.370086 3.930991 3.485930 3.486048 2.170537 2.170550 1.094673 7.704334 8.104389 6.360723 8.995779 9.599720 10.069293 5.994817 4.076834 3.809493 4.319652 4.319576 3.811225 2.509870 2.481215 2.480838 2.510127 0.000000 6.029308 4.160067 4.585664 6.183802 3.339143 2.802930 2.803789 2.159829 2.159927 1.097479 6.999421 7.124973 5.815402 8.421749 8.592652 9.289124 4.814465 3.944734 2.640322 3.809560 3.810602 2.642774 2.485729 3.061530 3.061505 2.485729 1.761536 0.000000 3.017225 6.136193 4.279320 4.425092 5.378206 6.205257 6.477304 7.389899 7.618424 8.233836 2.176155 3.202022 2.947516 1.092220 3.378250 2.213909 4.914470 5.062184 6.727700 5.724781 6.211054 6.991086 8.103139 7.172670 7.416776 8.456556 9.112820 8.696807 0.000000 3.262370 6.016140 4.296662 4.225255 5.467322 6.613387 6.202254 7.793650 7.452361 8.338168 2.150855 2.997978 3.046623 1.096007 3.052041 2.208949 4.808457 5.240428 7.061096 6.410327 5.676971 6.654569 8.646090 7.655191 7.295623 8.115914 9.244695 8.747673 1.760901 0.000000 5.251662 5.107629 4.692523 2.935202 6.159241 7.073681 6.693003 8.517138 8.207165 8.924316 2.992579 2.122172 4.262936 3.043446 1.096341 2.212586 4.199456 6.510815 7.019051 7.000083 6.339396 6.611848 9.226338 8.794020 8.484099 8.733157 9.983789 8.935476 4.062983 3.257687 0.000000 5.544831 5.006898 4.798385 2.832385 6.274649 6.838614 7.088880 8.360098 8.564163 8.998398 3.216089 2.163933 4.485783 3.389090 1.092374 2.227539 4.170509 6.692756 6.692686 6.561565 6.994434 6.959654 8.896515 8.689644 8.893673 9.221554 10.071740 8.955497 4.131291 4.076917 1.763981 0.000000 4.848505 6.231453 5.123862 4.120498 6.498503 7.102654 7.585202 8.514307 8.917413 9.380653 2.919960 2.904405 4.216818 2.174319 2.168318 1.092356 5.130168 6.539796 7.298352 6.581936 7.432877 7.791390 9.083232 8.551461 8.967427 9.720914 10.370098 9.602328 2.373392 3.037729 3.042709 2.388374 0.000000 5.253126 6.790115 5.664210 4.576078 7.071399 7.969077 7.898228 9.348345 9.289236 10.002014 3.296940 3.278454 4.674196 2.214395 2.206501 1.090140 5.666629 7.083141 8.180512 7.634744 7.509995 8.105819 10.056840 9.369465 9.309138 9.962600 10.995319 10.234331 2.806201 2.422492 2.427842 2.813442 1.764352 0.000000 5.036775 2.450214 3.254495 1.013319 4.517894 5.003447 5.013516 6.477043 6.484558 6.839892 3.283922 2.072984 3.798380 4.433349 2.776958 4.166918 2.040134 5.288432 4.583638 5.088791 5.105823 4.593179 7.008111 7.056405 7.064152 7.019515 7.934510 6.592694 5.244577 4.993386 3.016059 2.752450 4.547860 4.963429 0.000000 C13H18N2O2 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 0 216.15129999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;3;4;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4682,-2.2123,-.0687;-.5927,2.29,-.0086;-.1147,.0285,-.0142;1.582,1.6542,-.0316;-1.561,-.346,.0044;-2.2742,.1001,1.2886;-2.3025,.0867,-1.268;-3.7138,-.4358,1.2943;-3.7423,-.4476,-1.2367;-4.477,-.0034,.0352;2.21,-.6263,-.0242;2.5377,.6864,-.0297;.8392,-1.0302,-.0388;3.4386,-1.4961,-.0756;4.0146,.9187,-.0825;4.5758,-.4881,.2532;.2302,1.3736,-.0176;-1.5438,-1.434,.0102;-2.2916,1.1898,1.352;-1.7236,-.2743,2.1569;-1.7714,-.2974,-2.1442;-2.3194,1.1759,-1.3421;-4.2302,-.0867,2.1937;-3.6933,-1.5318,1.3437;-3.7235,-1.5441,-1.2766;-4.2786,-.1064,-2.1275;-5.4911,-.4153,.0485;-4.5756,1.0896,.0313;3.4001,-2.3248,.6348;3.559,-1.9315,-1.0742;4.2874,1.2436,-1.0934;4.3404,1.698,.6102;4.7999,-.5353,1.3213;5.4952,-.7039,-.2915;1.8329,2.6359,-.029; 1.1627279 0.2705225 0.2425491 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= 482 RedAO= T EigKep= 1.03D-06 NBF= 482 NBsUse= 482 1.00D-06 EigRej= -1.00D+00 NBFU= 482 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= 498 498 498 498 498 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -766.499634105752 -766.499634106 1 7.631420602196e+02 -4.307480753714e+03 1.516824226915e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605517108 LenY= 6605267608 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 4.7753 259.63 0.1851 0.000 62 65 -0.11099 63 64 0.68632 -766.324143226 2 Singlet-A 5.1572 240.41 0.0004 0.000 61 64 0.69023 61 65 0.10071 3 Singlet-A 5.7104 217.12 0.1496 0.000 63 65 0.58748 63 66 0.36494 4 Singlet-A 5.7619 215.18 0.0667 0.000 63 65 -0.37347 63 66 0.57528 63 67 -0.12588 5 Singlet-A 5.8075 213.49 0.1337 0.000 62 64 0.69501 6 Singlet-A 5.9567 208.14 0.0000 0.000 60 64 0.67707 60 65 -0.12869 7 Singlet-A 6.2246 199.18 0.0008 0.000 63 67 0.43851 63 68 0.51644 63 71 0.13644 8 Singlet-A 6.2772 197.52 0.0004 0.000 57 65 -0.11302 60 64 0.17001 60 65 0.51003 61 65 0.41062 9 Singlet-A 6.3438 195.44 0.0028 0.000 63 66 0.13551 63 67 0.49452 63 68 -0.43868 63 70 0.18635 10 Singlet-A 6.5573 189.08 0.0089 0.000 63 69 0.63088 63 72 0.29961 PT28290.700S 2022-09-10T14:17:36.000 -19.10963 -19.10814 -14.37718 -14.37606 -10.32797 -10.29383 -10.23981 -10.20744 -10.18101 -10.17777 -10.17282 -10.16955 -10.15841 -10.15837 -10.15686 -10.15686 -10.15468 -1.08325 -1.05055 -0.98193 -0.94033 -0.85386 -0.82661 -0.76008 -0.73870 -0.73382 -0.72162 -0.66574 -0.64681 -0.60814 -0.60639 -0.59662 -0.57429 -0.54805 -0.54277 -0.49360 -0.49072 -0.47320 -0.46627 -0.46169 -0.44955 -0.43950 -0.43069 -0.42133 -0.40862 -0.40332 -0.39969 -0.39478 -0.38687 -0.37644 -0.36397 -0.35734 -0.35169 -0.34693 -0.34125 -0.32544 -0.32399 -0.30936 -0.30838 -0.29305 -0.28202 -0.27791 -0.23719 -0.04172 -0.00456 0.00361 0.01452 0.01907 0.02728 0.02845 0.03311 0.03869 0.04445 0.04990 0.05605 0.05720 0.06147 0.06330 0.07300 0.07499 0.08138 0.08610 0.09099 0.09415 0.09624 0.10390 0.10674 0.10939 0.11362 0.11632 0.11887 0.11973 0.13092 0.13345 0.13579 0.14420 0.14622 0.15131 0.15444 0.15698 0.16218 0.16753 0.17010 0.17323 0.17540 0.17840 0.18242 0.18417 0.18510 0.18930 0.19169 0.19391 0.19732 0.20406 0.20449 0.21039 0.21551 0.21730 0.21837 0.22056 0.22305 0.23013 0.23357 0.23671 0.23822 0.24223 0.24817 0.25106 0.25571 0.25846 0.26164 0.26365 0.26502 0.27049 0.27207 0.27874 0.28181 0.28522 0.28968 0.29594 0.29654 0.29863 0.30423 0.30723 0.30904 0.31282 0.31506 0.32025 0.32110 0.33093 0.33309 0.34107 0.34174 0.34341 0.35131 0.36045 0.36310 0.37599 0.37968 0.38809 0.39198 0.40285 0.40640 0.42804 0.42921 0.43883 0.44393 0.45138 0.45375 0.45987 0.47432 0.48552 0.48747 0.50091 0.51028 0.51441 0.52323 0.52859 0.53877 0.54978 0.55450 0.56147 0.56757 0.57147 0.59918 0.60248 0.61090 0.61609 0.62018 0.62925 0.64727 0.65182 0.65289 0.65621 0.66359 0.66648 0.68213 0.68345 0.68632 0.68776 0.69529 0.69872 0.70564 0.71383 0.71984 0.72241 0.72490 0.73179 0.74185 0.74661 0.74974 0.75259 0.75675 0.76225 0.76865 0.77120 0.77603 0.78228 0.78480 0.80644 0.80770 0.82089 0.84537 0.84818 0.86505 0.87207 0.89029 0.90532 0.91484 0.91828 0.93649 0.95145 0.95655 0.97259 0.98758 1.00394 1.00943 1.01643 1.05335 1.06284 1.06651 1.09567 1.10842 1.12177 1.13779 1.14325 1.15706 1.16592 1.17497 1.18208 1.19497 1.20558 1.21222 1.22178 1.23241 1.23944 1.24341 1.25577 1.26470 1.28242 1.28942 1.30046 1.30597 1.32889 1.36099 1.36921 1.40686 1.42571 1.44993 1.45342 1.46694 1.48105 1.48897 1.49982 1.52517 1.53267 1.54629 1.55251 1.55772 1.56772 1.57022 1.57557 1.58265 1.58511 1.58624 1.59453 1.60778 1.61223 1.61729 1.62384 1.63190 1.64417 1.64581 1.65508 1.66524 1.67287 1.68317 1.68767 1.70084 1.71242 1.71436 1.72649 1.73384 1.75423 1.77149 1.78993 1.79570 1.79860 1.80296 1.80822 1.81242 1.82169 1.82759 1.83501 1.84674 1.85370 1.86451 1.86764 1.87077 1.88219 1.89225 1.91570 1.91709 1.93896 1.94204 1.98848 2.01306 2.01585 2.02158 2.04387 2.07751 2.08072 2.08350 2.10555 2.10838 2.14540 2.15451 2.15532 2.18790 2.19605 2.22166 2.22284 2.24359 2.24725 2.26401 2.26750 2.27846 2.28869 2.30749 2.33016 2.34398 2.34500 2.35041 2.36418 2.38335 2.40491 2.41464 2.45003 2.45738 2.46566 2.47448 2.48950 2.49739 2.50434 2.53546 2.54938 2.55913 2.57254 2.57348 2.58930 2.60433 2.62457 2.63847 2.65268 2.66695 2.67018 2.68575 2.69841 2.70686 2.71588 2.72790 2.73871 2.74983 2.76517 2.78577 2.79628 2.80381 2.80748 2.81707 2.82683 2.83241 2.83683 2.84966 2.86637 2.86848 2.87839 2.88588 2.89672 2.90057 2.91847 2.92573 2.93601 2.93899 2.95599 2.95989 2.96864 3.00481 3.02307 3.05339 3.05985 3.07591 3.10685 3.12414 3.13487 3.15160 3.17290 3.24407 3.27469 3.32877 3.33141 3.33502 3.38081 3.39331 3.41299 3.43501 3.46253 3.50909 3.55510 3.59359 3.61505 3.65159 3.67342 3.77219 3.78684 3.80793 3.82213 3.84333 3.84686 3.91148 3.91268 3.92510 3.93884 3.96202 4.00882 4.06562 4.12756 4.13932 4.15324 4.17186 4.25605 4.30431 4.30750 4.34943 4.36585 4.43880 4.73053 4.89900 4.92723 5.06863 5.08670 5.21515 5.26497 5.38334 5.77788 5.84339 23.69046 23.82692 23.85552 23.86730 23.90333 23.90927 23.92749 23.94592 23.94690 23.95314 23.95488 23.98341 24.17416 35.56684 35.66676 50.02796 50.05461 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 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.474042 -0.423227 0.302507 -0.335395 -1.038609 0.058289 0.066381 -0.450425 -0.448249 -0.412967 1.477616 -0.614256 -0.099272 -0.538867 -0.501814 -0.410379 0.472788 0.205870 0.176686 0.162440 0.161740 0.176108 0.158355 0.157350 0.157378 0.158175 0.155098 0.150846 0.182484 0.187118 0.210646 0.197640 0.185092 0.176602 0.410294 0.00000 5.7777 3.2014 -0.0150 6.6054 -76.2973 -116.3139 -100.8182 13.4223 -0.6058 -0.4971 21.5125 -18.5041 -3.0084 13.4223 -0.6058 -0.4971 81.5718 30.1393 -0.6083 28.7917 15.1579 -2.8319 4.1569 1.7248 1.5474 -0.2376 -4704.1929 -1024.6253 -446.2108 55.9348 -16.0347 97.3745 -3.5209 -1.0212 -0.2336 -941.0669 -897.1416 -230.6787 1.2507 2.2192 -2.4309 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO APULGAR 2022-09-10T00:00:00.000 0 Electronic spectrum lenacil CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-766.4996341 RMSD=5.366e-09 PG=C01 [X(C13H18N2O2)] 0 0.4509902534 2.2106430884 0.0830347435 0 -0.6272016535 -2.2870021765 -0.0090043808 0 -0.1404577602 -0.0274438584 0.012620964 0 1.5499714534 -1.6596749024 0.018077456 0 -1.585338053 0.3527541173 -0.0029832395 0 -2.3005173649 -0.0814579493 -1.2901320752 0 -2.328282166 -0.0861482131 1.2665113739 0 -3.7380334406 0.4599851686 -1.2917504942 0 -3.7660353231 0.4538459733 1.2393270746 0 -4.5026098419 0.0215731146 -0.0355666043 0 2.1866813318 0.6183080725 0.0268403936 0 2.5093177162 -0.6956448246 0.0229623268 0 0.8174735168 1.0273533036 0.0445874135 0 3.418664534 1.483065972 0.0842426817 0 3.9853276096 -0.9339632887 0.073782033 0 4.5519320193 0.4730735543 -0.2520281748 0 0.1992316342 -1.3738452851 0.0064412553 0 -1.5639791362 1.4406442676 -0.0009731996 0 -2.3220914365 -1.170590533 -1.3613794405 0 -1.7486024091 0.2970217616 -2.1558815449 0 -1.7955080088 0.2896416555 2.145321002 0 -2.3493353824 -1.1757929466 1.3328096413 0 -4.2559552148 0.1192521585 -2.1934679492 0 -3.7133189449 1.5562613919 -1.3333367135 0 -3.7430188392 1.5499185994 1.2869816312 0 -4.3034320774 0.1083324021 2.1277271232 0 -5.515185496 0.4373809162 -0.0457761375 0 -4.6054840687 -1.0710663955 -0.0394437226 0 3.3831708054 2.3169198211 -0.6202938681 0 3.5408940175 1.9108729449 1.0858772917 0 4.2571341238 -1.267100441 1.0822978601 0 4.3080434368 -1.7095124339 -0.6245437944 0 4.7759637699 0.5270018211 -1.3198031056 0 5.4721726685 0.6814118526 0.294009072 0 1.7970428868 -2.642364469 0.0084200286 Gaussian 16 10-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C13H18N2O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 216.15129999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;3;4;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.451,2.2106,.083;-.6272,-2.287,-.009;-.1405,-.0274,.0126;1.55,-1.6597,.0181;-1.5853,.3528,-.003;-2.3005,-.0815,-1.2901;-2.3283,-.0861,1.2665;-3.738,.46,-1.2917;-3.766,.4538,1.2393;-4.5026,.0216,-.0356;2.1867,.6183,.0268;2.5093,-.6956,.023;.8175,1.0274,.0446;3.4187,1.4831,.0842;3.9853,-.934,.0738;4.5519,.4731,-.252;.1992,-1.3738,.0064;-1.564,1.4406,-.001;-2.3221,-1.1706,-1.3614;-1.7486,.297,-2.1559;-1.7955,.2896,2.1453;-2.3493,-1.1758,1.3328;-4.256,.1193,-2.1935;-3.7133,1.5563,-1.3333;-3.743,1.5499,1.287;-4.3034,.1083,2.1277;-5.5152,.4374,-.0458;-4.6055,-1.0711,-.0394;3.3832,2.3169,-.6203;3.5409,1.9109,1.0859;4.2571,-1.2671,1.0823;4.308,-1.7095,-.6245;4.776,.527,-1.3198;5.4722,.6814,.294;1.797,-2.6424,.0084; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/le #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point lenacil CONF1 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 927 A 825 A 825 1184 927 63 63 1261.0420334660 35 35 35 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0360113802 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.625990 0.000000 2.315988 2.311491 0.000000 4.023846 2.265912 2.349842 0.000000 2.757858 2.808269 1.494146 3.725652 0.000000 3.835376 3.050524 2.523082 4.362161 1.535179 0.000000 3.794762 3.060126 2.522353 4.367542 1.534998 2.556799 0.000000 4.743707 4.343806 3.857658 5.845648 2.511278 1.536104 2.971593 0.000000 4.712394 4.350041 3.857624 5.849645 2.511771 2.971945 1.536056 2.531240 0.000000 5.417033 4.510988 4.362694 6.281975 2.936191 2.536486 2.536673 1.534529 1.534521 0.000000 2.356122 4.044756 2.415114 2.365308 3.781473 4.728535 4.734759 6.071737 6.077171 6.716145 0.000000 3.561858 3.517271 2.732748 1.360045 4.226821 5.023540 5.031925 6.487939 6.494685 7.048756 1.352990 0.000000 1.239340 3.615925 1.425220 2.785207 2.496167 3.568306 3.553697 4.781250 4.771254 5.414915 1.429113 2.414855 0.000000 3.055562 5.530926 3.867056 3.656940 5.130814 6.086516 6.073515 7.359238 7.349383 8.055861 1.506281 2.361662 2.641106 0.000000 4.730769 4.807598 4.224645 2.541795 5.717854 6.488365 6.480977 7.966058 7.960411 8.542253 2.376316 1.495989 3.725978 2.482589 0.000000 4.466446 5.873713 4.726423 3.692335 6.143499 6.952786 7.067959 8.354922 8.450627 9.068376 2.386058 2.369345 3.787002 1.554818 1.551433 0.000000 3.594135 1.231700 1.388605 1.380700 2.483128 3.098405 3.103911 4.533243 4.536938 4.904719 2.814080 2.407639 2.479805 4.304967 3.812159 4.735390 0.000000 2.158717 3.843561 2.044965 4.394204 1.088102 2.126315 2.126446 2.711883 2.713147 3.263512 3.839852 4.599571 2.417478 4.983553 6.036485 6.197063 3.321192 0.000000 4.605329 2.438841 2.820317 4.139441 2.169937 1.091674 2.842862 2.160675 3.389313 2.816681 5.045428 5.048217 4.082226 6.487526 6.472960 7.154334 2.875642 3.040393 0.000000 3.675990 3.541723 2.719156 4.408554 2.159799 1.094248 3.492223 2.175113 3.952477 3.486569 4.511536 4.884939 3.458351 5.755476 6.274128 6.584253 3.355815 2.446546 1.764656 0.000000 3.604168 3.556002 2.718114 4.417831 2.159483 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4.880361 4.671452 6.468292 3.462326 3.966037 2.163500 3.483700 1.094271 2.174175 6.840714 7.175651 5.604261 8.105338 8.602826 9.176805 5.193331 3.716318 4.211320 4.991198 2.514531 2.469689 4.321470 3.797854 1.760422 0.000000 6.225456 5.596070 5.395106 7.370086 3.930991 3.485930 3.486048 2.170537 2.170550 1.094673 7.704334 8.104389 6.360723 8.995779 9.599720 10.069293 5.994817 4.076834 3.809493 4.319652 4.319576 3.811225 2.509870 2.481215 2.480838 2.510127 0.000000 6.029308 4.160067 4.585664 6.183802 3.339143 2.802930 2.803789 2.159829 2.159927 1.097479 6.999421 7.124973 5.815402 8.421749 8.592652 9.289124 4.814465 3.944734 2.640322 3.809560 3.810602 2.642774 2.485729 3.061530 3.061505 2.485729 1.761536 0.000000 3.017225 6.136193 4.279320 4.425092 5.378206 6.205257 6.477304 7.389899 7.618424 8.233836 2.176155 3.202022 2.947516 1.092220 3.378250 2.213909 4.914470 5.062184 6.727700 5.724781 6.211054 6.991086 8.103139 7.172670 7.416776 8.456556 9.112820 8.696807 0.000000 3.262370 6.016140 4.296662 4.225255 5.467322 6.613387 6.202254 7.793650 7.452361 8.338168 2.150855 2.997978 3.046623 1.096007 3.052041 2.208949 4.808457 5.240428 7.061096 6.410327 5.676971 6.654569 8.646090 7.655191 7.295623 8.115914 9.244695 8.747673 1.760901 0.000000 5.251662 5.107629 4.692523 2.935202 6.159241 7.073681 6.693003 8.517138 8.207165 8.924316 2.992579 2.122172 4.262936 3.043446 1.096341 2.212586 4.199456 6.510815 7.019051 7.000083 6.339396 6.611848 9.226338 8.794020 8.484099 8.733157 9.983789 8.935476 4.062983 3.257687 0.000000 5.544831 5.006898 4.798385 2.832385 6.274649 6.838614 7.088880 8.360098 8.564163 8.998398 3.216089 2.163933 4.485783 3.389090 1.092374 2.227539 4.170509 6.692756 6.692686 6.561565 6.994434 6.959654 8.896515 8.689644 8.893673 9.221554 10.071740 8.955497 4.131291 4.076917 1.763981 0.000000 4.848505 6.231453 5.123862 4.120498 6.498503 7.102654 7.585202 8.514307 8.917413 9.380653 2.919960 2.904405 4.216818 2.174319 2.168318 1.092356 5.130168 6.539796 7.298352 6.581936 7.432877 7.791390 9.083232 8.551461 8.967427 9.720914 10.370098 9.602328 2.373392 3.037729 3.042709 2.388374 0.000000 5.253126 6.790115 5.664210 4.576078 7.071399 7.969077 7.898228 9.348345 9.289236 10.002014 3.296940 3.278454 4.674196 2.214395 2.206501 1.090140 5.666629 7.083141 8.180512 7.634744 7.509995 8.105819 10.056840 9.369465 9.309138 9.962600 10.995319 10.234331 2.806201 2.422492 2.427842 2.813442 1.764352 0.000000 5.036775 2.450214 3.254495 1.013319 4.517894 5.003447 5.013516 6.477043 6.484558 6.839892 3.283922 2.072984 3.798380 4.433349 2.776958 4.166918 2.040134 5.288432 4.583638 5.088791 5.105823 4.593179 7.008111 7.056405 7.064152 7.019515 7.934510 6.592694 5.244577 4.993386 3.016059 2.752450 4.547860 4.963429 0.000000 C13H18N2O2 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 0 216.15129999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;3;4;1;2;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nO0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.4682,-2.2123,-.0687;-.5927,2.29,-.0086;-.1147,.0285,-.0142;1.582,1.6542,-.0316;-1.561,-.346,.0044;-2.2742,.1001,1.2886;-2.3025,.0867,-1.268;-3.7138,-.4358,1.2943;-3.7423,-.4476,-1.2367;-4.477,-.0034,.0352;2.21,-.6263,-.0242;2.5377,.6864,-.0297;.8392,-1.0302,-.0388;3.4386,-1.4961,-.0756;4.0146,.9187,-.0825;4.5758,-.4881,.2532;.2302,1.3736,-.0176;-1.5438,-1.434,.0102;-2.2916,1.1898,1.352;-1.7236,-.2743,2.1569;-1.7714,-.2974,-2.1442;-2.3194,1.1759,-1.3421;-4.2302,-.0867,2.1937;-3.6933,-1.5318,1.3437;-3.7235,-1.5441,-1.2766;-4.2786,-.1064,-2.1275;-5.4911,-.4153,.0485;-4.5756,1.0896,.0313;3.4001,-2.3248,.6348;3.559,-1.9315,-1.0742;4.2874,1.2436,-1.0934;4.3404,1.698,.6102;4.7999,-.5353,1.3213;5.4952,-.7039,-.2915;1.8329,2.6359,-.029; 1.1627279 0.2705225 0.2425491 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= 825 RedAO= T EigKep= 1.37D-06 NBF= 825 NBsUse= 824 1.00D-06 EigRej= 6.21D-07 NBFU= 824 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= 916 916 916 916 916 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -766.504001067766 -766.548347424849 -0.044346357083 -766.548351855742 -0.000004430892 -766.548516024291 -0.000164168549 -766.548542177507 -0.000026153216 -766.548544902616 -0.000002725109 -766.548545007289 -0.000000104673 -766.548545019188 -0.000000011899 -766.548545019824 -0.000000000636 -766.548545019933 -0.000000000108 -766.548545020090 -0.000000000157 -766.548545019983 0.000000000106 -766.548545020 12 7.629407460644e+02 -4.307549901949e+03 1.517045778391e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6604286624 LenY= 6603426368 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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2.94719 2.95428 2.95898 2.96372 2.97149 2.98237 2.98801 2.98838 3.00497 3.02156 3.02576 3.03296 3.05079 3.06008 3.06182 3.06972 3.08672 3.08801 3.10296 3.11340 3.11748 3.13173 3.14300 3.14797 3.15709 3.16727 3.19925 3.20444 3.21536 3.21630 3.22223 3.22907 3.23112 3.24480 3.25758 3.25861 3.26339 3.27464 3.28552 3.28935 3.30608 3.31246 3.31930 3.32952 3.34476 3.34851 3.35082 3.35762 3.37066 3.38160 3.38899 3.39242 3.41052 3.43226 3.43472 3.44137 3.45768 3.47550 3.48010 3.49783 3.50993 3.52553 3.53328 3.54102 3.55147 3.56384 3.57848 3.58701 3.60253 3.60663 3.62720 3.63863 3.65656 3.67242 3.68065 3.68870 3.69322 3.71474 3.73084 3.74712 3.74875 3.76251 3.76684 3.79037 3.79481 3.81571 3.82601 3.84513 3.84996 3.86167 3.88333 3.89907 3.91434 3.92031 3.94643 3.96150 3.98404 3.98765 4.00146 4.01388 4.01917 4.02746 4.03744 4.03907 4.04120 4.04809 4.06604 4.07859 4.09039 4.09612 4.11028 4.11999 4.14123 4.14509 4.14642 4.16580 4.17453 4.18821 4.22671 4.25190 4.25850 4.26900 4.30152 4.32412 4.33032 4.34339 4.35032 4.36354 4.36873 4.37174 4.37486 4.38440 4.40293 4.41642 4.43142 4.43284 4.43883 4.45061 4.45493 4.45900 4.48517 4.48968 4.50013 4.52583 4.53198 4.54215 4.56811 4.57723 4.57924 4.58775 4.61108 4.63086 4.64076 4.64260 4.64645 4.65544 4.65926 4.68837 4.69096 4.69945 4.70409 4.70949 4.72911 4.74665 4.75919 4.76112 4.76662 4.78032 4.79141 4.79798 4.80199 4.82994 4.83491 4.83903 4.85792 4.86812 4.87187 4.88560 4.89255 4.90470 4.93032 4.93802 4.94135 4.98033 5.00497 5.05928 5.10754 5.12599 5.12998 5.15942 5.18190 5.19064 5.26118 5.29526 5.34092 5.35613 5.37131 5.39565 5.44956 5.48210 5.49322 5.53139 5.54664 5.57634 5.58471 5.61080 5.62767 5.63156 5.63930 5.65090 5.65490 5.66664 5.69759 5.71081 5.76535 5.78968 5.79767 5.80650 5.82941 5.83480 5.84872 5.87264 5.87985 5.89919 5.92854 5.93781 5.97751 6.03659 6.07793 6.24891 6.30245 6.39059 6.59952 6.69752 6.88758 6.99348 7.09212 7.12211 7.14502 7.15271 7.19303 7.23399 7.26907 7.29466 7.30775 7.31244 7.31971 7.32376 7.36141 7.36665 7.39651 7.41586 7.42632 7.46135 7.46669 7.48861 7.50897 7.51943 7.53069 7.56530 7.58600 7.61224 7.64180 7.66796 7.68533 7.69159 7.71479 7.73700 7.74260 7.76984 7.77832 7.78881 7.83794 7.84404 7.85319 7.86340 7.91672 7.94222 8.04642 8.05733 8.11478 8.15342 8.17713 8.20202 8.22347 8.22835 8.25965 8.27477 8.31415 8.40673 8.44652 8.44907 8.48972 8.51070 8.55440 8.57133 8.64186 8.65428 8.65957 8.71487 8.91152 9.24551 10.34996 10.54369 10.56468 10.66077 10.79880 10.94901 11.08377 11.33138 11.46458 11.61937 14.41631 14.43402 14.46818 14.48872 14.65865 14.67375 14.82669 14.86630 15.09343 15.10744 24.24436 24.26588 24.44194 24.44349 24.47314 24.52447 24.52624 24.53812 24.56272 24.72890 25.17411 25.22483 25.74482 36.13512 36.21066 50.44406 50.48742 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 O O N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.943376 -0.861168 -0.575485 -0.967117 -0.891177 0.166431 0.176327 -0.359706 -0.359588 -0.375262 0.405351 -0.022144 0.893797 -0.254068 0.023978 -0.386124 1.322578 0.187325 0.177175 0.132198 0.132413 0.176781 0.128792 0.165348 0.165371 0.128669 0.128614 0.171522 0.158358 0.167664 0.184669 0.165618 0.183636 0.160754 0.291844 -0.00000 5.7026 3.1753 -0.0074 6.5270 -76.4762 -116.0655 -100.5326 13.3375 -0.5734 -0.4984 21.2153 -18.3741 -2.8412 13.3375 -0.5734 -0.4984 80.8726 29.8371 -0.6041 27.9737 15.4111 -2.7419 4.4925 1.7570 1.5535 -0.2462 -4707.9437 -1022.8102 -445.8889 56.0885 -15.7076 96.6345 -3.5287 -0.9575 -0.2431 -941.2750 -896.5973 -230.2829 1.2222 2.2690 -2.2553 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HASSIO APULGAR 2022-09-10T00:00:00.000 0 Single Point lenacil CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-766.548545 RMSD=1.391e-09 Dipole=2.2387597,-1.2578388,-0.006463 Quadrupole=15.6966305,-13.5782725,-2.118358,-10.0316099,0.3501568,-0.4521526 PG=C01 [X(C13H18N2O2)] 0 0.4509902534 2.2106430884 0.0830347435 0 -0.6272016535 -2.2870021765 -0.0090043808 0 -0.1404577602 -0.0274438584 0.012620964 0 1.5499714534 -1.6596749024 0.018077456 0 -1.585338053 0.3527541173 -0.0029832395 0 -2.3005173649 -0.0814579493 -1.2901320752 0 -2.328282166 -0.0861482131 1.2665113739 0 -3.7380334406 0.4599851686 -1.2917504942 0 -3.7660353231 0.4538459733 1.2393270746 0 -4.5026098419 0.0215731146 -0.0355666043 0 2.1866813318 0.6183080725 0.0268403936 0 2.5093177162 -0.6956448246 0.0229623268 0 0.8174735168 1.0273533036 0.0445874135 0 3.418664534 1.483065972 0.0842426817 0 3.9853276096 -0.9339632887 0.073782033 0 4.5519320193 0.4730735543 -0.2520281748 0 0.1992316342 -1.3738452851 0.0064412553 0 -1.5639791362 1.4406442676 -0.0009731996 0 -2.3220914365 -1.170590533 -1.3613794405 0 -1.7486024091 0.2970217616 -2.1558815449 0 -1.7955080088 0.2896416555 2.145321002 0 -2.3493353824 -1.1757929466 1.3328096413 0 -4.2559552148 0.1192521585 -2.1934679492 0 -3.7133189449 1.5562613919 -1.3333367135 0 -3.7430188392 1.5499185994 1.2869816312 0 -4.3034320774 0.1083324021 2.1277271232 0 -5.515185496 0.4373809162 -0.0457761375 0 -4.6054840687 -1.0710663955 -0.0394437226 0 3.3831708054 2.3169198211 -0.6202938681 0 3.5408940175 1.9108729449 1.0858772917 0 4.2571341238 -1.267100441 1.0822978601 0 4.3080434368 -1.7095124339 -0.6245437944 0 4.7759637699 0.5270018211 -1.3198031056 0 5.4721726685 0.6814118526 0.294009072 0 1.7970428868 -2.642364469 0.0084200286