Gaussian 16 GINC-GANDULLAS APULGAR Optimization pendimethalin CONF22 octanol EM64L-G16RevC.01 24-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 75 75 554 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C13H19N3O4)] C1[X(C13H19N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 262.15679999999986 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.545,2.709,-.7956;.5179,2.6694,1.3442;.2901,-2.6267,-1.5251;-1.4601,-3.4145,-.6075;1.1734,-.2518,-.6733;.2061,2.2352,.2608;-.727,-2.487,-.8669;2.3616,.1991,.0631;3.5743,-.0861,-.8171;2.4511,-.436,1.4532;-.1248,-.1319,-.2958;-.6646,1.0678,.2207;-1.0761,-1.1791,-.3877;-1.9777,1.2634,.6118;3.5887,.7355,-2.0972;2.6197,-1.9473,1.4659;-2.8729,.1824,.5072;-2.4016,-1.0069,.0075;-2.5017,2.579,1.0991;-4.3102,.325,.9035;2.3512,1.2792,.2001;4.469,.1338,-.2298;3.6234,-1.1521,-1.0598;1.5578,-.1601,2.0223;3.2911,.0318,1.9744;1.3471,-1.1114,-1.1732;3.553,1.8052,-1.8818;4.4973,.5465,-2.6701;2.742,.4999,-2.7431;2.6382,-2.3193,2.4909;1.8037,-2.4598,.9539;3.5525,-2.2595,.9946;-3.088,-1.8367,-.089;-1.8436,3.4278,.9377;-3.4433,2.8087,.6011;-2.7126,2.5257,2.1691;-4.8396,1.0363,.2659;-4.8275,-.6301,.8272;-4.4159,.6767,1.9312; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4798509/Gau-19089.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4798509/" chk=/home/apulgar/almacen/pesticidas/3_herbicides/pendimethalin/gaussian/octano #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pendimethalin CONF22 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 15 15 16 16 16 17 17 18 19 19 19 20 20 20 6 6 7 7 8 11 26 12 13 9 10 21 15 22 23 16 24 25 12 13 14 18 17 19 27 28 29 30 31 32 18 20 33 34 35 36 37 38 39 1.2064 1.2081 1.2195 1.2104 1.4688 1.3572 1.0094 1.4569 1.4361 1.5254 1.5309 1.0888 1.5212 1.0926 1.0943 1.5208 1.0944 1.0936 1.4132 1.4178 1.384 1.3938 1.4075 1.4976 1.0918 1.0906 1.0906 1.0905 1.0912 1.0907 1.3735 1.4977 1.0811 1.0862 1.0897 1.0919 1.0921 1.0889 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 8 8 11 1 1 2 3 3 4 5 5 5 9 9 10 8 8 8 15 15 22 8 8 8 16 16 24 5 5 12 6 6 11 7 7 11 12 12 17 9 9 9 27 27 28 10 10 10 30 30 31 14 14 18 13 13 17 14 14 14 34 34 35 17 17 17 37 37 38 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 26 26 2 12 12 4 13 13 9 10 21 10 21 21 15 22 23 22 23 23 16 24 25 24 25 25 12 13 13 11 14 14 11 18 18 17 19 19 27 28 29 28 29 29 30 31 32 31 32 32 18 20 20 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 127.385 111.7432 112.1838 124.8608 117.2934 117.8351 122.2157 119.1535 118.6296 107.2426 112.0383 111.0936 113.5754 105.4056 107.3245 113.0873 107.6471 110.2284 109.63 109.8226 106.1693 115.2316 108.653 107.4671 109.6725 109.6308 105.7452 122.8181 123.9529 113.2264 117.5153 116.4835 125.8499 122.088 115.9942 121.906 118.2866 123.237 118.4475 111.2758 110.8707 111.9819 107.501 107.6466 107.352 110.4102 112.3333 112.0682 107.0619 107.0937 107.5976 118.2866 121.1715 120.5313 122.4401 118.9231 118.6352 115.2232 109.8007 110.0965 106.9149 107.5087 106.9327 111.8801 110.7235 111.8875 107.4645 107.0321 107.6198 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 11 11 11 26 26 26 8 8 26 26 1 1 2 2 3 3 4 4 5 5 5 10 10 10 21 21 21 5 5 5 9 9 9 21 21 21 8 8 8 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 5 5 13 13 5 5 12 12 6 6 11 11 7 7 11 11 12 12 19 19 12 12 12 17 17 17 14 14 20 20 14 14 14 18 18 18 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 9 10 21 9 10 21 12 13 12 13 11 14 11 14 11 18 11 18 15 22 23 15 22 23 15 22 23 16 24 25 16 24 25 16 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 6 14 6 14 7 18 7 18 17 19 17 19 17 33 17 33 18 20 18 20 34 35 36 34 35 36 13 33 13 33 37 38 39 37 38 39 -176.505 58.2255 -61.8061 38.7736 -86.4959 153.4725 46.0021 -134.6159 -169.4025 9.9795 67.1725 -108.6217 -113.9593 70.2465 -19.1737 162.0536 161.2047 -17.568 65.4732 -173.2726 -57.8899 -170.1871 -48.9329 66.4498 -52.977 68.2772 -176.3401 63.7293 -59.7652 -173.7485 -57.9762 178.5294 64.5461 -174.0634 62.4422 -51.5411 57.1198 176.7136 -63.4112 -63.0075 56.5863 176.4615 -179.2934 -59.6996 60.1756 -177.9498 -58.5233 62.7575 -54.9963 64.4303 -174.289 60.6926 -179.8808 -58.6001 3.9793 179.3341 -175.4628 -0.108 1.59 -179.7096 -178.9752 -0.2748 176.0347 -1.9752 0.6374 -177.3725 178.8901 -1.5815 0.115 179.6434 -0.77 -179.5882 177.3369 -1.4814 12.0567 132.8154 -109.7105 -165.9501 -45.1914 72.2827 0.4274 -179.1023 179.2535 -0.2762 64.521 -175.6296 -55.5784 -114.2708 5.5785 125.6298 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 574 A 554 A 872 574 1705.2455259031 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 554 RedAO= T EigKep= 1.51D-06 NBF= 554 NBsUse= 550 1.00D-06 EigRej= 7.63D-07 NBFU= 550 Berny optimization. local minimum Step number 20 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00058 0.00383 0.00412 0.00443 0.00494 0.00517 0.00637 0.00799 0.01226 0.01609 0.01673 0.01704 0.01785 0.01805 0.02038 0.02161 0.02223 0.02306 0.02691 0.03232 0.03369 0.03579 0.04475 0.04824 0.04910 0.05413 0.05550 0.05596 0.05620 0.05652 0.06078 0.06965 0.07206 0.07252 0.07435 0.08537 0.08778 0.10390 0.10731 0.12317 0.12506 0.14736 0.15573 0.15944 0.15982 0.15994 0.16000 0.16000 0.16002 0.16009 0.16014 0.16019 0.16062 0.16130 0.16209 0.17713 0.17997 0.21910 0.22141 0.23557 0.23817 0.24227 0.24649 0.24942 0.25015 0.25059 0.25155 0.26243 0.27784 0.28975 0.30260 0.30377 0.31012 0.32343 0.32671 0.33121 0.33941 0.34326 0.34409 0.34478 0.34557 0.34577 0.34605 0.34633 0.34658 0.34739 0.34750 0.34763 0.34790 0.34837 0.34946 0.35005 0.35486 0.35623 0.36009 0.36297 0.37060 0.38627 0.41026 0.44049 0.45901 0.46709 0.49255 0.50113 0.56160 0.68708 0.81622 0.94780 0.97999 0.98957 1.01489 -2.49689218e-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 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.31465 2.31428 2.35351 2.33538 2.80483 2.56665 1.91516 2.78841 2.71494 2.89754 2.91345 2.05812 2.89111 2.06812 2.07076 2.89130 2.07002 2.06988 2.68789 2.70356 2.62605 2.65049 2.68203 2.84202 2.06883 2.06716 2.06653 2.06683 2.06790 2.06609 2.60377 2.84643 2.04343 2.05701 2.06159 2.06987 2.06923 2.06202 2.06726 2.21803 1.96137 1.95299 2.16764 2.05186 2.06347 2.11706 2.08576 2.08037 1.87641 1.93637 1.91926 1.98617 1.85759 1.88618 1.97684 1.87335 1.91379 1.91667 1.91895 1.86015 2.00647 1.88921 1.87368 1.91057 1.92333 1.85411 2.15136 2.15488 1.97690 2.05027 2.03155 2.19846 2.12803 2.03170 2.12212 2.06166 2.13671 2.08440 1.93729 1.93330 1.94630 1.88400 1.87999 1.88042 1.92479 1.94756 1.95417 1.87595 1.87691 1.88116 2.06637 2.11398 2.10267 2.14045 2.05538 2.08735 1.98317 1.92372 1.91590 1.88323 1.88070 1.87340 1.94581 1.92949 1.94395 1.88335 1.87080 1.88783 -3.12007 0.98113 -1.10454 0.63651 -1.54548 2.65203 0.71649 -2.41438 -3.03768 0.11463 1.11998 -1.94477 -2.04292 1.17552 -0.26188 2.93445 2.87997 -0.20688 1.14031 -3.02432 -1.01030 -2.99111 -0.87256 1.14147 -0.91565 1.20291 -3.06625 1.02676 -1.11509 -3.10985 -1.09198 3.04936 1.05460 3.13213 0.99028 -1.00448 1.01199 3.10470 -1.08433 -1.08203 1.01068 3.10484 -3.12344 -1.03073 1.06343 -3.09598 -1.01230 1.09802 -0.96563 1.11805 -3.05481 1.06741 -3.13210 -1.02177 0.11586 -3.11079 -3.03546 0.02107 0.02276 3.10679 -3.10908 -0.02505 3.05879 -0.05171 0.00145 -3.10905 3.09447 -0.04748 0.00742 -3.13453 -0.02096 3.13979 3.09049 -0.03194 0.31441 2.43050 -1.79272 -2.79569 -0.67960 1.38036 0.01693 -3.12430 3.13949 -0.00174 1.15261 -3.03561 -0.93622 -1.96943 0.12554 2.22493 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 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0.00002 -0.00001 0.00001 0.00004 0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00004 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00003 0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00004 -0.00001 -0.00003 0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00003 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00012 -0.00017 -0.00013 -0.00003 -0.00008 -0.00004 0.00011 0.00012 0.00003 0.00004 -0.00006 -0.00010 -0.00005 -0.00008 -0.00009 -0.00008 -0.00006 -0.00006 0.00007 0.00006 0.00006 0.00012 0.00012 0.00012 0.00008 0.00008 0.00008 0.00002 0.00001 0.00002 -0.00004 -0.00005 -0.00004 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00002 0.00003 -0.00004 -0.00000 -0.00004 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00005 0.00001 0.00002 -0.00003 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00003 0.00003 0.00001 -0.00003 -0.00003 -0.00004 -0.00007 -0.00008 -0.00009 -0.00001 -0.00001 0.00001 0.00001 -0.00008 -0.00007 -0.00007 -0.00011 -0.00010 -0.00009 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 0.00003 0.00002 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00002 -0.00002 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00003 -0.00002 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00002 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00016 -0.00019 -0.00018 -0.00013 -0.00016 -0.00015 0.00005 0.00007 0.00002 0.00005 -0.00008 -0.00012 -0.00009 -0.00013 0.00013 0.00013 0.00012 0.00012 0.00006 0.00005 0.00005 0.00009 0.00008 0.00008 0.00007 0.00007 0.00006 -0.00001 -0.00001 0.00000 -0.00004 -0.00004 -0.00003 -0.00002 -0.00002 -0.00001 0.00006 0.00007 0.00007 0.00007 0.00008 0.00008 0.00007 0.00008 0.00008 0.00007 0.00007 0.00007 0.00008 0.00008 0.00008 0.00005 0.00005 0.00005 0.00004 0.00008 0.00002 0.00006 -0.00010 -0.00010 -0.00007 -0.00007 0.00004 0.00001 -0.00000 -0.00003 0.00004 0.00004 0.00004 0.00004 -0.00004 -0.00006 -0.00001 -0.00003 -0.00014 -0.00013 -0.00015 -0.00017 -0.00016 -0.00018 0.00002 0.00002 0.00004 0.00004 -0.00014 -0.00013 -0.00013 -0.00016 -0.00014 -0.00014 2.31465 2.31428 2.35350 2.33539 2.80483 2.56667 1.91515 2.78844 2.71496 2.89756 2.91344 2.05812 2.89111 2.06812 2.07076 2.89131 2.07002 2.06988 2.68790 2.70354 2.62604 2.65049 2.68205 2.84201 2.06884 2.06716 2.06653 2.06683 2.06791 2.06609 2.60375 2.84641 2.04344 2.05701 2.06160 2.06987 2.06923 2.06202 2.06727 2.21803 1.96137 1.95297 2.16764 2.05187 2.06347 2.11708 2.08577 2.08034 1.87642 1.93637 1.91926 1.98619 1.85757 1.88617 1.97684 1.87334 1.91379 1.91666 1.91896 1.86014 2.00649 1.88921 1.87370 1.91056 1.92332 1.85409 2.15134 2.15489 1.97691 2.05027 2.03157 2.19845 2.12804 2.03169 2.12212 2.06166 2.13673 2.08438 1.93729 1.93331 1.94630 1.88400 1.87999 1.88041 1.92480 1.94756 1.95417 1.87595 1.87691 1.88116 2.06637 2.11396 2.10269 2.14045 2.05538 2.08736 1.98318 1.92371 1.91591 1.88323 1.88070 1.87338 1.94582 1.92950 1.94394 1.88335 1.87079 1.88783 -3.12023 0.98094 -1.10472 0.63638 -1.54564 2.65188 0.71654 -2.41431 -3.03766 0.11467 1.11990 -1.94489 -2.04301 1.17539 -0.26176 2.93458 2.88009 -0.20676 1.14037 -3.02427 -1.01025 -2.99102 -0.87247 1.14154 -0.91557 1.20298 -3.06619 1.02674 -1.11510 -3.10985 -1.09202 3.04932 1.05457 3.13211 0.99026 -1.00449 1.01205 3.10476 -1.08426 -1.08196 1.01076 3.10491 -3.12337 -1.03066 1.06350 -3.09590 -1.01223 1.09810 -0.96555 1.11812 -3.05474 1.06746 -3.13205 -1.02172 0.11590 -3.11071 -3.03544 0.02113 0.02266 3.10669 -3.10916 -0.02513 3.05882 -0.05170 0.00144 -3.10908 3.09451 -0.04744 0.00745 -3.13449 -0.02100 3.13973 3.09049 -0.03197 0.31428 2.43037 -1.79287 -2.79586 -0.67976 1.38018 0.01695 -3.12428 3.13953 -0.00170 1.15247 -3.03573 -0.93634 -1.96958 0.12540 2.22479 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000881 0.000210 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.274517e-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 R38 R39 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 15 15 16 16 16 17 17 18 19 19 19 20 20 20 6 6 7 7 8 11 26 12 13 9 10 21 15 22 23 16 24 25 12 13 14 18 17 19 27 28 29 30 31 32 18 20 33 34 35 36 37 38 39 1.2249 1.2247 1.2454 1.2358 1.4843 1.3582 1.0135 1.4756 1.4367 1.5333 1.5417 1.0891 1.5299 1.0944 1.0958 1.53 1.0954 1.0953 1.4224 1.4307 1.3896 1.4026 1.4193 1.5039 1.0948 1.0939 1.0936 1.0937 1.0943 1.0933 1.3779 1.5063 1.0813 1.0885 1.0909 1.0953 1.095 1.0912 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 8 8 11 1 1 2 3 3 4 5 5 5 9 9 10 8 8 8 15 15 22 8 8 8 16 16 24 5 5 12 6 6 11 7 7 11 12 12 17 9 9 9 27 27 28 10 10 10 30 30 31 14 14 18 13 13 17 14 14 14 34 34 35 17 17 17 37 37 38 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 26 26 2 12 12 4 13 13 9 10 21 10 21 21 15 22 23 22 23 23 16 24 25 24 25 25 12 13 13 11 14 14 11 18 18 17 19 19 27 28 29 28 29 29 30 31 32 31 32 32 18 20 20 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 127.0839 112.3781 111.898 124.1965 117.5632 118.228 121.2985 119.5053 119.1962 107.5105 110.9457 109.9657 113.7991 106.4322 108.0702 113.2647 107.3349 109.6519 109.8168 109.948 106.5786 114.9625 108.2439 107.3542 109.4675 110.1986 106.2324 123.264 123.4657 113.2678 117.4721 116.3993 125.9624 121.9272 116.4079 121.5884 118.1246 122.4243 119.4274 110.9985 110.7702 111.5149 107.9453 107.7157 107.74 110.2825 111.587 111.9654 107.4842 107.5391 107.7826 118.3941 121.1224 120.4743 122.6387 117.7647 119.5966 113.6274 110.2208 109.7732 107.9011 107.7561 107.3378 111.4867 110.5514 111.38 107.9078 107.1888 108.1649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 11 11 11 26 26 26 8 8 26 26 1 1 2 2 3 3 4 4 5 5 5 10 10 10 21 21 21 5 5 5 9 9 9 21 21 21 8 8 8 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 5 5 13 13 5 5 12 12 6 6 11 11 7 7 11 11 12 12 19 19 12 12 12 17 17 17 14 14 20 20 14 14 14 18 18 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 9 10 21 9 10 21 12 13 12 13 11 14 11 14 11 18 11 18 15 22 23 15 22 23 15 22 23 16 24 25 16 24 25 16 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 6 14 6 14 7 18 7 18 17 19 17 19 17 33 17 33 18 20 18 20 34 35 36 34 35 36 13 33 13 33 37 38 39 37 38 -178.7667 56.2146 -63.2857 36.4692 -88.5495 151.9502 41.0521 -138.334 -174.0463 6.5677 64.1701 -111.4269 -117.0506 67.3524 -15.0048 168.1317 165.0101 -11.8534 65.3347 -173.281 -57.8859 -171.3781 -49.9938 65.4013 -52.4627 68.9217 -175.6833 58.8287 -63.89 -178.1814 -62.5658 174.7154 60.424 179.4578 56.739 -57.5524 57.9825 177.886 -62.1275 -61.9958 57.9077 177.8941 -178.9601 -59.0566 60.9298 -177.3865 -58.0007 62.9122 -55.3265 64.0593 -175.0278 61.1581 -179.456 -58.5432 6.6385 -178.2352 -173.9191 1.2073 1.3038 178.0058 -178.1373 -1.4354 175.2555 -2.9628 0.0829 -178.1354 177.2999 -2.7206 0.4249 -179.5956 -1.201 179.8967 177.0723 -1.83 18.0146 139.2575 -102.7152 -160.1814 -38.9384 79.0888 0.9699 -179.0092 179.8796 -0.0995 66.0398 -173.9276 -53.6413 -112.8398 7.1928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0454895322 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 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1.761736 1.769647 0.000000 C13H19N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 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0.4139594 0.3115247 0.2145990 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 574 574 574 574 574 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 554 RedAO= T EigKep= 1.76D-06 NBF= 554 NBsUse= 550 1.00D-06 EigRej= 8.47D-07 NBFU= 550 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 574 574 574 574 574 MxSgAt= 39 MxSgA2= 39. 1 1.29253109e+00 -9.09855715e-01 7.26846219e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009086715 0.011811079 -0.023344868 0.007275847 0.010669488 0.023095255 0.027238285 -0.003542517 -0.016957807 -0.019931742 -0.026858602 0.007182754 -0.000015108 -0.002346572 -0.003995436 -0.007918410 -0.011335521 0.000558321 -0.004094350 0.021620163 0.007214998 0.004791486 0.005103676 0.001273573 0.003808908 -0.001501003 -0.000190491 -0.000561460 0.000823345 0.004266743 -0.000069327 0.001706451 0.000129251 -0.003798724 -0.005208450 0.001469028 -0.002478375 0.000070748 -0.001108477 -0.000481440 0.004134881 0.002188610 0.000919210 0.001679084 -0.003437854 0.000343572 -0.004022431 0.000751528 -0.002256224 -0.001587461 0.000149604 -0.005042810 -0.002495553 0.000738348 -0.000864205 0.004305130 0.000183267 -0.004225279 -0.001159573 0.000803362 -0.003092584 0.001364652 -0.000377280 0.000992771 0.000377804 0.001078512 -0.000678794 -0.001167668 -0.000072146 -0.001492046 0.000494471 -0.000258048 0.001336780 0.000859805 0.000229295 -0.000063611 -0.002500394 -0.000725989 -0.000311109 0.002010357 0.000733875 0.002105941 -0.000669014 -0.001154737 -0.001919129 -0.000505257 -0.000565182 -0.000133685 -0.000554144 0.002343583 -0.002210136 -0.000233807 -0.001784741 0.001510038 -0.000255391 -0.000887346 0.001454392 -0.001384127 -0.000770049 0.003226527 -0.000138340 -0.000581544 -0.001754543 -0.000014261 -0.000500863 -0.000218626 -0.000484903 0.002060470 -0.000444488 0.001568003 -0.001180303 -0.000512974 -0.001730033 -0.000269050 0.000478705 0.001095883 0.001711833 0.027238285 0.006403558 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -972.128485964994 -972.128486817771 -0.000000852777 -972.128486815419 0.000000002353 -972.128486826745 -0.000000011326 -972.128486828156 -0.000000001412 -972.128486828471 -0.000000000315 -972.128486828445 0.000000000026 -972.128486828487 -0.000000000042 -972.128486828462 0.000000000025 -972.128486828 9 9.682022608762e+02 -5.662613096787e+03 2.024619490207e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323950790 LenY= 11323620740 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT55037S 2023-02-24T19:51:12.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.067645 0.036957 -0.128484 -0.087619 0.053617 -0.283804 -0.140049 -0.132409 -0.352525 -0.269699 -0.000030 -0.060355 -0.478943 0.146052 -0.479845 -0.615981 0.647678 -0.293983 -0.681203 -0.319729 0.195507 0.171056 0.170954 0.160970 0.156760 0.343345 0.147038 0.152646 0.147531 0.154854 0.156024 0.155082 0.173975 0.169327 0.183342 0.212564 0.183358 0.164113 0.174261 -0.00000 -19.18701 -19.18638 -19.16799 -19.16451 -14.57492 -14.56158 -14.34349 -10.27033 -10.24759 -10.24613 -10.22737 -10.21304 -10.20187 -10.20068 -10.17660 -10.16885 -10.16605 -10.16541 -10.15300 -10.15223 -1.26268 -1.23925 -1.08757 -1.06276 -0.97034 -0.90037 -0.85264 -0.82371 -0.79490 -0.75755 -0.75167 -0.73150 -0.70490 -0.67986 -0.66542 -0.62547 -0.61225 -0.60848 -0.58786 -0.57781 -0.55532 -0.54786 -0.54596 -0.54308 -0.52997 -0.52000 -0.50621 -0.47593 -0.46509 -0.45239 -0.44881 -0.43958 -0.42069 -0.41314 -0.40977 -0.40818 -0.40078 -0.39440 -0.38498 -0.38068 -0.37496 -0.36249 -0.35065 -0.34747 -0.34363 -0.34024 -0.33904 -0.33638 -0.33265 -0.32990 -0.31964 -0.31067 -0.30313 -0.28154 -0.23014 -0.11055 -0.10704 -0.02654 -0.01601 0.00347 0.01439 0.02083 0.02408 0.03116 0.03438 0.04385 0.04481 0.05062 0.05319 0.05886 0.05933 0.06510 0.06836 0.07371 0.08040 0.08399 0.08615 0.09219 0.09594 0.09743 0.10423 0.10718 0.10871 0.11250 0.11646 0.12008 0.12394 0.12661 0.13292 0.13742 0.13846 0.14132 0.14457 0.14731 0.14960 0.15786 0.16001 0.16186 0.16603 0.17055 0.17811 0.18069 0.18272 0.18571 0.18719 0.19413 0.19519 0.19800 0.20221 0.20321 0.21074 0.21224 0.21457 0.21697 0.22089 0.22448 0.22530 0.23044 0.23099 0.23318 0.23546 0.24145 0.24535 0.24563 0.24770 0.25088 0.25280 0.25476 0.26013 0.26327 0.26760 0.26954 0.27033 0.27542 0.27743 0.28507 0.28687 0.29002 0.29386 0.29579 0.30248 0.30807 0.30974 0.31658 0.31895 0.32165 0.32658 0.33336 0.33571 0.34168 0.34696 0.34952 0.36129 0.36370 0.36656 0.36992 0.37197 0.37410 0.38551 0.38977 0.39480 0.39644 0.40058 0.40795 0.41270 0.42233 0.42434 0.43600 0.44179 0.44692 0.45183 0.45427 0.45812 0.46360 0.47079 0.48106 0.49764 0.51044 0.52304 0.52379 0.52942 0.53184 0.54067 0.54660 0.55419 0.56821 0.57260 0.57573 0.57979 0.59205 0.59656 0.59915 0.61545 0.61974 0.62797 0.62968 0.64722 0.65311 0.66076 0.66216 0.66618 0.67219 0.67559 0.67894 0.68360 0.68899 0.69510 0.69595 0.70219 0.70610 0.71502 0.71926 0.72605 0.73111 0.73420 0.74536 0.74948 0.75517 0.76709 0.76857 0.77768 0.78197 0.78879 0.80259 0.80605 0.81368 0.81517 0.83780 0.84664 0.85316 0.86963 0.87695 0.88399 0.89183 0.90418 0.91781 0.92153 0.92731 0.93727 0.95165 0.95628 0.97023 0.97312 0.98331 0.98978 1.00215 1.00972 1.02974 1.03670 1.04354 1.04844 1.06046 1.06760 1.08325 1.10023 1.10773 1.13028 1.13979 1.14568 1.15449 1.16409 1.17088 1.17909 1.18053 1.19456 1.19887 1.21184 1.21535 1.22355 1.22941 1.24575 1.26267 1.26738 1.29128 1.29733 1.30917 1.32392 1.33329 1.34563 1.35628 1.37413 1.38710 1.40757 1.43591 1.43888 1.46389 1.46729 1.47958 1.48889 1.49242 1.50126 1.50237 1.51016 1.52461 1.53836 1.54770 1.55567 1.56642 1.56770 1.56941 1.57512 1.58103 1.58692 1.59445 1.60030 1.60605 1.61209 1.62678 1.63200 1.63667 1.64240 1.64667 1.66366 1.66894 1.67654 1.68638 1.69164 1.70143 1.71248 1.71591 1.72053 1.72710 1.73690 1.74417 1.75053 1.75885 1.76571 1.77230 1.79046 1.79318 1.79722 1.80018 1.82618 1.82909 1.83767 1.84538 1.86176 1.86637 1.87946 1.89578 1.89994 1.91680 1.93023 1.93977 1.95252 1.96148 1.98727 2.02009 2.02387 2.02908 2.04777 2.05679 2.07491 2.08570 2.10689 2.10888 2.13108 2.13633 2.15809 2.16611 2.18035 2.20337 2.20788 2.21874 2.22467 2.24270 2.25248 2.26827 2.27942 2.28544 2.29354 2.29850 2.31872 2.33094 2.33968 2.35217 2.36164 2.38191 2.40226 2.41771 2.43260 2.44403 2.44797 2.46895 2.47389 2.48297 2.49915 2.50400 2.52323 2.52549 2.54061 2.54902 2.55833 2.57164 2.58044 2.59718 2.60116 2.60712 2.61354 2.61979 2.63399 2.63550 2.64376 2.65400 2.66735 2.67786 2.69454 2.70282 2.71246 2.72014 2.73177 2.75028 2.75784 2.76774 2.77384 2.78322 2.78977 2.79913 2.80931 2.81032 2.82525 2.83536 2.83978 2.84824 2.85672 2.87231 2.88142 2.88936 2.89947 2.90969 2.92289 2.92901 2.94596 2.96146 2.97909 2.98792 2.99933 3.02586 3.02962 3.04047 3.07467 3.10685 3.13276 3.14564 3.16573 3.16980 3.17761 3.18468 3.22880 3.26163 3.26827 3.30597 3.32850 3.33878 3.34747 3.35999 3.38483 3.39910 3.42486 3.45435 3.49544 3.56176 3.56889 3.58595 3.62261 3.67693 3.70989 3.73785 3.78376 3.78796 3.80817 3.81383 3.81712 3.82668 3.83361 3.83437 3.84530 3.84981 3.85486 3.86319 3.88317 3.94021 4.00520 4.03929 4.07749 4.14659 4.17936 4.26740 4.27381 4.36630 4.38320 4.51455 4.53116 4.68559 4.74401 4.81765 4.85307 5.01084 5.04951 5.06224 5.07952 5.09080 5.10870 5.13303 5.20072 5.24542 5.68826 5.75729 6.22866 6.23646 23.56073 23.83270 23.86040 23.90424 23.90806 23.91937 23.93838 23.96215 23.99593 24.00520 24.01178 24.05308 24.14909 35.38319 35.40861 35.68872 49.89045 49.89443 49.97183 49.99194 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.060209 0.033667 -0.143180 -0.092948 0.037776 -0.288616 -0.154350 -0.162465 -0.324080 -0.259827 0.045156 -0.101708 -0.483175 0.199139 -0.477755 -0.642053 0.668889 -0.304603 -0.709978 -0.317664 0.201495 0.170636 0.171326 0.162117 0.156639 0.356741 0.148504 0.154167 0.148144 0.156637 0.152597 0.156497 0.177847 0.171490 0.183742 0.218572 0.187463 0.166054 0.176900 -0.00000 1.31327875e+00 -1.13178827e+00 8.24131453e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3380 -2.8767 2.0947 4.8791 -93.2256 -152.1638 -124.3619 -4.5735 -3.2089 0.3249 30.0248 -28.9134 -1.1114 -4.5735 -3.2089 0.3249 44.8111 -65.3494 4.4996 17.0279 -18.9046 5.1469 0.8189 7.3197 7.2699 0.2193 -3654.6723 -2937.3851 -828.0667 -17.9081 1.8322 -56.7043 27.9703 -5.3122 -21.6051 -1032.3546 -810.1322 -568.8406 -11.9519 -16.5358 -5.9715 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -972.1284868 3.404E-9 4.392E-6 20.3790573,-18.6130124,-1.7660449,-9.4407992,-3.5355413,-3.7134499 C01 [X(C13H19N3O4)] -0.977514 1.0276814 1.293513 -0.000001521 0.000000213 -0.000003489 -0.000001168 0.000005701 0.000003964 -0.000000005 0.000001189 0.000004831 -0.000002446 -0.000000402 0.000005757 0.000010826 0.000001386 0.000001508 0.000000327 0.000000296 -0.000007909 0.000010231 -0.000015191 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5754,2.7393,-.7863;.5111,2.6994,1.3772;.3665,-2.6087,-1.6062;-1.4905,-3.4167,-.8473;1.1877,-.2437,-.7193;.2143,2.2504,.2771;-.7154,-2.4673,-1.0059;2.3763,.2519,.0187;3.6154,-.0981,-.8138;2.41,-.3138,1.4526;-.114,-.1233,-.3509;-.6567,1.0606,.2208;-1.0729,-1.1763,-.4866;-1.9674,1.2336,.6488;3.6699,.6369,-2.1545;2.4411,-1.8408,1.5437;-2.8646,.142,.5145;-2.3986,-1.0229,-.055;-2.4684,2.5375,1.206;-4.2995,.2546,.9585;2.3465,1.3386,.0849;4.4942,.1582,-.2141;3.6546,-1.1807,-.9791;1.5357,.0664,1.9919;3.2869,.1128,1.9515;1.3666,-1.1211,-1.1941;3.6503,1.7217,-2.0083;4.5861,.3864,-2.6972;2.822,.3717,-2.7921;2.4171,-2.1587,2.5899;1.5787,-2.2916,1.0432;3.3451,-2.2591,1.0929;-3.0698,-1.8612,-.1815;-1.8353,3.3885,.9612;-3.4714,2.7471,.8316;-2.5342,2.4732,2.2975;-4.8529,.9755,.3478;-4.8026,-.7103,.8768;-4.3704,.5893,1.9975; Gaussian 16 GINC-GANDULLAS APULGAR Optimization pendimethalin CONF22 octanol EM64L-G16RevC.01 111 C1[X(C13H19N3O4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5754,2.7393,-.7863;.5111,2.6994,1.3772;.3665,-2.6087,-1.6062;-1.4905,-3.4167,-.8473;1.1877,-.2437,-.7193;.2143,2.2504,.2771;-.7154,-2.4673,-1.0059;2.3763,.2519,.0187;3.6154,-.0981,-.8138;2.41,-.3138,1.4526;-.114,-.1233,-.3509;-.6567,1.0606,.2208;-1.0729,-1.1763,-.4866;-1.9674,1.2336,.6488;3.6699,.6369,-2.1545;2.4411,-1.8408,1.5437;-2.8646,.142,.5145;-2.3986,-1.0229,-.055;-2.4684,2.5375,1.206;-4.2995,.2546,.9585;2.3465,1.3386,.0849;4.4942,.1582,-.2141;3.6546,-1.1807,-.9791;1.5357,.0664,1.9919;3.2869,.1128,1.9515;1.3666,-1.1211,-1.1941;3.6503,1.7217,-2.0083;4.5861,.3864,-2.6972;2.822,.3717,-2.7921;2.4171,-2.1587,2.5899;1.5787,-2.2916,1.0432;3.3451,-2.2591,1.0929;-3.0698,-1.8612,-.1815;-1.8353,3.3885,.9612;-3.4714,2.7471,.8316;-2.5342,2.4732,2.2975;-4.8529,.9755,.3478;-4.8026,-.7103,.8768;-4.3704,.5893,1.9975; Optimization pendimethalin CONF22 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/3_herbicides/pendimethalin/gaussian/octanol/CONF22/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 15 15 16 16 16 17 17 18 19 19 19 20 20 20 6 6 7 7 8 11 26 12 13 9 10 21 15 22 23 16 24 25 12 13 14 18 17 19 27 28 29 30 31 32 18 20 33 34 35 36 37 38 39 1.2249 1.2247 1.2454 1.2358 1.4843 1.3582 1.0135 1.4756 1.4367 1.5333 1.5417 1.0891 1.5299 1.0944 1.0958 1.53 1.0954 1.0953 1.4224 1.4307 1.3896 1.4026 1.4193 1.5039 1.0948 1.0939 1.0936 1.0937 1.0943 1.0933 1.3779 1.5063 1.0813 1.0885 1.0909 1.0953 1.095 1.0912 1.0939 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 8 8 11 1 1 2 3 3 4 5 5 5 9 9 10 8 8 8 15 15 22 8 8 8 16 16 24 5 5 12 6 6 11 7 7 11 12 12 17 9 9 9 27 27 28 10 10 10 30 30 31 14 14 18 13 13 17 14 14 14 34 34 35 17 17 17 37 37 38 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 26 26 2 12 12 4 13 13 9 10 21 10 21 21 15 22 23 22 23 23 16 24 25 24 25 25 12 13 13 11 14 14 11 18 18 17 19 19 27 28 29 28 29 29 30 31 32 31 32 32 18 20 20 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 127.0839 112.3781 111.898 124.1965 117.5632 118.228 121.2985 119.5053 119.1962 107.5105 110.9457 109.9657 113.7991 106.4322 108.0702 113.2647 107.3349 109.6519 109.8168 109.948 106.5786 114.9625 108.2439 107.3542 109.4675 110.1986 106.2324 123.264 123.4657 113.2678 117.4721 116.3993 125.9624 121.9272 116.4079 121.5884 118.1246 122.4243 119.4274 110.9985 110.7702 111.5149 107.9453 107.7157 107.74 110.2825 111.587 111.9654 107.4842 107.5391 107.7826 118.3941 121.1224 120.4743 122.6387 117.7647 119.5966 113.6274 110.2208 109.7732 107.9011 107.7561 107.3378 111.4867 110.5514 111.38 107.9078 107.1888 108.1649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 11 11 11 26 26 26 8 8 26 26 1 1 2 2 3 3 4 4 5 5 5 10 10 10 21 21 21 5 5 5 9 9 9 21 21 21 8 8 8 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 5 5 13 13 5 5 12 12 6 6 11 11 7 7 11 11 12 12 19 19 12 12 12 17 17 17 14 14 20 20 14 14 14 18 18 18 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 9 10 21 9 10 21 12 13 12 13 11 14 11 14 11 18 11 18 15 22 23 15 22 23 15 22 23 16 24 25 16 24 25 16 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 6 14 6 14 7 18 7 18 17 19 17 19 17 33 17 33 18 20 18 20 34 35 36 34 35 36 13 33 13 33 37 38 39 37 38 39 -178.7667 56.2146 -63.2857 36.4692 -88.5495 151.9502 41.0521 -138.334 -174.0463 6.5677 64.1701 -111.4269 -117.0506 67.3524 -15.0048 168.1317 165.0101 -11.8534 65.3347 -173.281 -57.8859 -171.3781 -49.9938 65.4013 -52.4627 68.9217 -175.6833 58.8287 -63.89 -178.1814 -62.5658 174.7154 60.424 179.4578 56.739 -57.5524 57.9825 177.886 -62.1275 -61.9958 57.9077 177.8941 -178.9601 -59.0566 60.9298 -177.3865 -58.0007 62.9122 -55.3265 64.0593 -175.0278 61.1581 -179.456 -58.5432 6.6385 -178.2352 -173.9191 1.2073 1.3038 178.0058 -178.1373 -1.4354 175.2555 -2.9628 0.0829 -178.1354 177.2999 -2.7206 0.4249 -179.5956 -1.201 179.8967 177.0723 -1.83 18.0146 139.2575 -102.7152 -160.1814 -38.9384 79.0888 0.9699 -179.0092 179.8796 -0.0995 66.0398 -173.9276 -53.6413 -112.8398 7.1928 127.4791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00058 0.00154 0.00183 0.00276 0.00328 0.00402 0.00448 0.00563 0.00689 0.00879 0.01412 0.01532 0.01597 0.01744 0.01793 0.02026 0.02382 0.02646 0.02920 0.03429 0.03716 0.03799 0.03872 0.03932 0.04330 0.04498 0.04523 0.04544 0.04643 0.05345 0.05551 0.05640 0.05743 0.05866 0.05990 0.07234 0.07394 0.10500 0.10727 0.10873 0.11159 0.12024 0.12038 0.12106 0.12107 0.12382 0.13048 0.14144 0.14356 0.14538 0.14695 0.15288 0.15867 0.15950 0.15987 0.16511 0.17507 0.17905 0.18983 0.19223 0.19571 0.20162 0.21291 0.21387 0.21868 0.22421 0.22920 0.23386 0.23845 0.26619 0.27176 0.28189 0.29167 0.30365 0.31135 0.31291 0.32008 0.32576 0.32648 0.32859 0.32892 0.32977 0.33150 0.33216 0.33253 0.33378 0.33521 0.33555 0.33768 0.34093 0.34212 0.34302 0.34461 0.34879 0.34952 0.35443 0.36343 0.36519 0.39650 0.41602 0.45309 0.45865 0.47932 0.49538 0.51062 0.53333 0.54846 0.66552 0.69422 0.77022 0.91760 Angle between quadratic step and forces= 73.26 degrees. 1 2 0.00027395 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.31465 2.31428 2.35351 2.33538 2.80483 2.56665 1.91516 2.78841 2.71494 2.89754 2.91345 2.05812 2.89111 2.06812 2.07076 2.89130 2.07002 2.06988 2.68789 2.70356 2.62605 2.65049 2.68203 2.84202 2.06883 2.06716 2.06653 2.06683 2.06790 2.06609 2.60377 2.84643 2.04343 2.05701 2.06159 2.06987 2.06923 2.06202 2.06726 2.21803 1.96137 1.95299 2.16764 2.05186 2.06347 2.11706 2.08576 2.08037 1.87641 1.93637 1.91926 1.98617 1.85759 1.88618 1.97684 1.87335 1.91379 1.91667 1.91895 1.86015 2.00647 1.88921 1.87368 1.91057 1.92333 1.85411 2.15136 2.15488 1.97690 2.05027 2.03155 2.19846 2.12803 2.03170 2.12212 2.06166 2.13671 2.08440 1.93729 1.93330 1.94630 1.88400 1.87999 1.88042 1.92479 1.94756 1.95417 1.87595 1.87691 1.88116 2.06637 2.11398 2.10267 2.14045 2.05538 2.08735 1.98317 1.92372 1.91590 1.88323 1.88070 1.87340 1.94581 1.92949 1.94395 1.88335 1.87080 1.88783 -3.12007 0.98113 -1.10454 0.63651 -1.54548 2.65203 0.71649 -2.41438 -3.03768 0.11463 1.11998 -1.94477 -2.04292 1.17552 -0.26188 2.93445 2.87997 -0.20688 1.14031 -3.02432 -1.01030 -2.99111 -0.87256 1.14147 -0.91565 1.20291 -3.06625 1.02676 -1.11509 -3.10985 -1.09198 3.04936 1.05460 3.13213 0.99028 -1.00448 1.01199 3.10470 -1.08433 -1.08203 1.01068 3.10484 -3.12344 -1.03073 1.06343 -3.09598 -1.01230 1.09802 -0.96563 1.11805 -3.05481 1.06741 -3.13210 -1.02177 0.11586 -3.11079 -3.03546 0.02107 0.02276 3.10679 -3.10908 -0.02505 3.05879 -0.05171 0.00145 -3.10905 3.09447 -0.04748 0.00742 -3.13453 -0.02096 3.13979 3.09049 -0.03194 0.31441 2.43050 -1.79272 -2.79569 -0.67960 1.38036 0.01693 -3.12430 3.13949 -0.00174 1.15261 -3.03561 -0.93622 -1.96943 0.12554 2.22493 0.00000 0.00001 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0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00005 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00003 0.00003 0.00001 -0.00002 0.00003 -0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00004 -0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00019 -0.00021 -0.00021 -0.00013 -0.00015 -0.00015 0.00012 0.00014 0.00007 0.00009 -0.00018 -0.00022 -0.00018 -0.00022 0.00016 0.00015 0.00017 0.00017 0.00008 0.00008 0.00007 0.00011 0.00011 0.00010 0.00009 0.00009 0.00008 -0.00002 -0.00002 -0.00002 -0.00004 -0.00005 -0.00004 -0.00001 -0.00002 -0.00001 0.00011 0.00011 0.00012 0.00011 0.00012 0.00012 0.00011 0.00011 0.00012 0.00006 0.00006 0.00006 0.00008 0.00008 0.00007 0.00006 0.00006 0.00005 0.00009 0.00014 0.00007 0.00012 -0.00016 -0.00015 -0.00014 -0.00013 0.00002 -0.00001 -0.00003 -0.00006 0.00006 0.00007 0.00006 0.00006 -0.00006 -0.00008 -0.00003 -0.00006 -0.00014 -0.00013 -0.00015 -0.00017 -0.00015 -0.00017 0.00004 0.00004 0.00007 0.00007 -0.00023 -0.00020 -0.00021 -0.00025 -0.00023 -0.00023 2.31465 2.31429 2.35349 2.33538 2.80482 2.56668 1.91515 2.78843 2.71500 2.89756 2.91345 2.05813 2.89111 2.06812 2.07076 2.89131 2.07002 2.06988 2.68790 2.70351 2.62604 2.65048 2.68204 2.84201 2.06883 2.06716 2.06653 2.06683 2.06790 2.06609 2.60376 2.84641 2.04344 2.05700 2.06159 2.06987 2.06923 2.06202 2.06727 2.21800 1.96138 1.95298 2.16763 2.05187 2.06347 2.11708 2.08576 2.08035 1.87642 1.93639 1.91926 1.98617 1.85757 1.88617 1.97683 1.87335 1.91379 1.91667 1.91897 1.86014 2.00647 1.88922 1.87369 1.91057 1.92333 1.85409 2.15133 2.15491 1.97690 2.05026 2.03158 2.19845 2.12804 2.03168 2.12213 2.06165 2.13674 2.08438 1.93729 1.93332 1.94630 1.88400 1.87999 1.88042 1.92480 1.94756 1.95416 1.87595 1.87691 1.88116 2.06638 2.11396 2.10269 2.14044 2.05538 2.08736 1.98318 1.92371 1.91590 1.88324 1.88070 1.87338 1.94583 1.92949 1.94393 1.88335 1.87078 1.88784 -3.12026 0.98092 -1.10475 0.63637 -1.54563 2.65188 0.71661 -2.41425 -3.03761 0.11472 1.11980 -1.94499 -2.04310 1.17530 -0.26172 2.93461 2.88014 -0.20671 1.14038 -3.02425 -1.01023 -2.99100 -0.87245 1.14157 -0.91556 1.20300 -3.06617 1.02674 -1.11512 -3.10987 -1.09202 3.04931 1.05456 3.13212 0.99026 -1.00449 1.01209 3.10481 -1.08421 -1.08192 1.01080 3.10496 -3.12333 -1.03062 1.06354 -3.09592 -1.01224 1.09808 -0.96555 1.11813 -3.05474 1.06747 -3.13204 -1.02172 0.11595 -3.11065 -3.03539 0.02119 0.02260 3.10664 -3.10922 -0.02518 3.05880 -0.05172 0.00142 -3.10911 3.09453 -0.04741 0.00747 -3.13447 -0.02102 3.13970 3.09046 -0.03200 0.31427 2.43038 -1.79287 -2.79586 -0.67975 1.38019 0.01697 -3.12426 3.13956 -0.00167 1.15239 -3.03581 -0.93642 -1.96968 0.12531 2.22470 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001253 0.000274 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.595763e-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 R38 R39 1 2 3 4 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 12 13 14 14 15 15 15 16 16 16 17 17 18 19 19 19 20 20 20 6 6 7 7 8 11 26 12 13 9 10 21 15 22 23 16 24 25 12 13 14 18 17 19 27 28 29 30 31 32 18 20 33 34 35 36 37 38 39 1.2249 1.2247 1.2454 1.2358 1.4843 1.3582 1.0135 1.4756 1.4367 1.5333 1.5417 1.0891 1.5299 1.0944 1.0958 1.53 1.0954 1.0953 1.4224 1.4307 1.3896 1.4026 1.4193 1.5039 1.0948 1.0939 1.0936 1.0937 1.0943 1.0933 1.3779 1.5063 1.0813 1.0885 1.0909 1.0953 1.095 1.0912 1.0939 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 8 8 11 1 1 2 3 3 4 5 5 5 9 9 10 8 8 8 15 15 22 8 8 8 16 16 24 5 5 12 6 6 11 7 7 11 12 12 17 9 9 9 27 27 28 10 10 10 30 30 31 14 14 18 13 13 17 14 14 14 34 34 35 17 17 17 37 37 38 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 11 26 26 2 12 12 4 13 13 9 10 21 10 21 21 15 22 23 22 23 23 16 24 25 24 25 25 12 13 13 11 14 14 11 18 18 17 19 19 27 28 29 28 29 29 30 31 32 31 32 32 18 20 20 17 33 33 34 35 36 35 36 36 37 38 39 38 39 39 127.0839 112.3781 111.898 124.1965 117.5632 118.228 121.2985 119.5053 119.1962 107.5105 110.9457 109.9657 113.7991 106.4322 108.0702 113.2647 107.3349 109.6519 109.8168 109.948 106.5786 114.9625 108.2439 107.3542 109.4675 110.1986 106.2324 123.264 123.4657 113.2678 117.4721 116.3993 125.9624 121.9272 116.4079 121.5884 118.1246 122.4243 119.4274 110.9985 110.7702 111.5149 107.9453 107.7157 107.74 110.2825 111.587 111.9654 107.4842 107.5391 107.7826 118.3941 121.1224 120.4743 122.6387 117.7647 119.5966 113.6274 110.2208 109.7732 107.9011 107.7561 107.3378 111.4867 110.5514 111.38 107.9078 107.1888 108.1649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 11 11 11 26 26 26 8 8 26 26 1 1 2 2 3 3 4 4 5 5 5 10 10 10 21 21 21 5 5 5 9 9 9 21 21 21 8 8 8 22 22 22 23 23 23 8 8 8 24 24 24 25 25 25 5 5 13 13 5 5 12 12 6 6 11 11 7 7 11 11 12 12 19 19 12 12 12 17 17 17 14 14 20 20 14 14 14 18 18 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 9 10 21 9 10 21 12 13 12 13 11 14 11 14 11 18 11 18 15 22 23 15 22 23 15 22 23 16 24 25 16 24 25 16 24 25 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 6 14 6 14 7 18 7 18 17 19 17 19 17 33 17 33 18 20 18 20 34 35 36 34 35 36 13 33 13 33 37 38 39 37 38 -178.7667 56.2146 -63.2857 36.4692 -88.5495 151.9502 41.0521 -138.334 -174.0463 6.5677 64.1701 -111.4269 -117.0506 67.3524 -15.0048 168.1317 165.0101 -11.8534 65.3347 -173.281 -57.8859 -171.3781 -49.9938 65.4013 -52.4627 68.9217 -175.6833 58.8287 -63.89 -178.1814 -62.5658 174.7154 60.424 179.4578 56.739 -57.5524 57.9825 177.886 -62.1275 -61.9958 57.9077 177.8941 -178.9601 -59.0566 60.9298 -177.3865 -58.0007 62.9122 -55.3265 64.0593 -175.0278 61.1581 -179.456 -58.5432 6.6385 -178.2352 -173.9191 1.2073 1.3038 178.0058 -178.1373 -1.4354 175.2555 -2.9628 0.0829 -178.1354 177.2999 -2.7206 0.4249 -179.5956 -1.201 179.8967 177.0723 -1.83 18.0146 139.2575 -102.7152 -160.1814 -38.9384 79.0888 0.9699 -179.0092 179.8796 -0.0995 66.0398 -173.9276 -53.6413 -112.8398 7.1928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 574 A 554 A 554 872 574 75 75 1697.7026266328 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0456744364 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.164769 0.000000 5.414558 6.090797 0.000000 6.493657 6.808879 2.162753 0.000000 3.045962 3.676282 2.655976 4.154149 0.000000 1.224859 1.224662 5.213604 6.023810 2.856816 0.000000 5.368694 5.820474 1.245422 1.235831 2.940801 4.976656 0.000000 3.174639 3.363685 3.855219 5.400043 1.484250 2.955548 4.242924 0.000000 4.158493 4.718362 4.181617 6.089670 2.433834 4.274756 4.940204 1.533313 0.000000 4.207062 3.562392 4.335779 5.489244 2.493189 3.574656 4.522202 1.541729 2.576010 0.000000 2.976482 3.368195 2.825606 3.603784 1.358212 2.477263 2.506959 2.545364 3.758076 3.107976 0.000000 2.313048 2.320884 4.224853 4.677843 2.446861 1.475564 3.735560 3.145441 4.545739 3.579255 1.422368 0.000000 4.259002 4.583007 2.318965 2.307277 2.456540 3.739345 1.436686 3.767257 4.821817 4.078643 1.430665 2.382782 0.000000 3.285210 2.970267 5.029502 4.908180 3.742892 2.435532 4.242848 4.497614 5.922873 4.711981 2.505149 1.389646 2.810115 0.000000 3.983503 5.167672 4.663362 6.691067 2.999424 4.523075 5.494216 2.558278 1.529911 3.937254 4.260168 4.953926 5.344594 6.324109 0.000000 5.466844 4.936123 3.849133 4.863980 3.040185 4.827081 4.105721 2.590147 3.158110 1.530012 3.614922 4.445723 4.112411 5.448644 4.617956 0.000000 4.502379 4.321985 4.743914 4.050543 4.253534 3.739088 3.706640 5.265407 6.619072 5.376744 2.895712 2.409330 2.439324 1.419269 7.075917 5.756825 0.000000 4.851124 4.936880 3.545072 2.680040 3.729653 4.201388 2.413239 4.942675 6.131807 5.089086 2.473097 2.729705 1.402578 2.402636 6.632495 5.162152 1.377853 0.000000 3.643427 2.988794 6.513818 6.373755 4.980924 2.853366 5.745755 5.486757 6.930984 5.655946 3.879092 2.536555 4.313349 1.503933 7.251518 6.586840 2.524594 3.777762 0.000000 5.743101 5.412481 6.045545 4.962770 5.759643 4.982157 4.910504 6.741633 8.118577 6.751714 4.401822 3.803187 3.813989 2.548150 8.564422 7.083017 1.506264 2.504477 2.937086 0.000000 2.420230 2.624919 4.728769 6.180915 2.119695 2.326954 5.004949 1.089112 2.117074 2.145870 2.894979 3.019041 4.282942 4.351856 2.694245 3.499312 5.363879 5.302041 5.086942 6.790245 0.000000 4.727201 4.985480 5.160585 6.999856 3.368925 4.789255 5.887328 2.132778 1.094403 2.710072 4.618844 5.247434 5.731369 6.607136 2.161850 3.361729 7.394824 6.995114 7.493729 8.872131 2.468937 0.000000 4.988432 5.521603 3.639174 5.611499 2.651514 5.018593 4.555523 2.163778 1.095797 2.865891 3.964162 5.005007 4.753082 6.331302 2.164558 2.876247 6.817604 6.125339 7.489339 8.311540 3.031484 1.755804 0.000000 3.972960 2.891365 4.633567 5.417656 2.750983 3.075114 4.524833 2.152731 3.496307 1.095405 2.871611 2.988598 3.806849 3.929147 4.698184 2.158232 4.642280 4.566744 4.770381 5.929024 2.431508 3.691600 3.856377 0.000000 4.663249 3.837331 5.347206 6.566135 3.415672 4.100488 5.605504 2.141050 2.792743 1.095334 4.113736 4.409709 5.158880 5.528227 4.156999 2.167480 6.317149 6.135208 6.289530 7.652459 2.423037 2.479865 3.224391 1.752273 0.000000 3.961628 4.683915 1.839331 3.681477 1.013457 3.854766 2.486472 2.091760 2.499607 2.957269 1.974481 3.294750 2.540668 4.478411 3.052545 3.027932 4.734734 3.934972 5.818321 6.215377 2.940371 3.518383 2.298823 3.404316 3.886500 0.000000 3.461795 4.719309 5.449525 7.360628 3.404206 4.160461 6.132853 2.809319 2.177053 4.202219 4.507895 4.894516 5.746605 6.233580 1.094780 5.173940 7.162684 6.923699 6.959597 8.611305 2.495648 2.524961 3.079416 4.817958 4.289554 3.736225 0.000000 5.027249 6.209325 5.288285 7.403466 3.982215 5.606626 6.253832 3.503965 2.173519 4.737717 5.277873 6.037899 6.273282 7.406893 1.093893 5.248497 8.117130 7.599589 8.344343 9.609165 3.696307 2.495204 2.505090 5.603110 4.834576 3.859671 1.770059 0.000000 3.830898 5.304787 4.039569 6.060630 2.710295 4.444079 4.874740 2.848445 2.182580 4.319301 3.850214 4.653285 4.783515 5.959906 1.093560 4.882514 6.582031 6.057285 6.975906 8.049595 3.072126 3.080219 2.527818 4.963248 4.773319 2.626739 1.767208 1.766765 0.000000 6.227405 5.357626 4.692042 5.354148 4.016155 5.444411 4.778943 3.524692 4.155390 2.167331 4.381511 5.042315 4.755016 5.873654 5.647510 1.093718 6.123470 5.610442 6.916472 7.321117 4.302426 4.188698 3.902025 2.466908 2.514690 4.061947 6.141768 6.255864 5.960917 0.000000 5.446402 5.114764 2.930815 3.776269 2.730043 4.803985 3.081073 2.855682 3.522499 2.184119 3.083852 4.112255 3.258095 5.015714 4.814015 1.094287 5.093601 4.316810 6.302827 6.406530 3.832211 4.010337 3.103738 2.542038 3.086071 2.533967 5.450648 5.496107 4.832007 1.764327 0.000000 6.015449 5.718219 4.034754 5.337380 3.464059 5.550022 4.575603 2.897781 2.894517 2.188086 4.314048 5.272089 4.815157 6.373263 4.363202 1.093329 6.682784 5.986308 7.537654 8.048379 3.867318 2.978593 2.356239 3.080563 2.523132 3.231094 5.055341 4.785764 4.720947 1.764174 1.767376 0.000000 5.900675 6.004267 3.794381 2.314482 4.586077 5.282103 2.567122 5.845076 6.942610 5.923948 3.433027 3.810772 2.132971 3.388520 7.453680 5.774655 2.130609 1.081339 4.651426 2.699655 6.296449 7.829021 6.805602 5.445155 6.989533 4.610295 7.831635 8.366229 6.820110 6.154283 4.826340 6.552312 0.000000 3.047420 2.480651 6.885289 7.049830 5.015606 2.442109 6.278070 5.335180 6.709500 5.654318 4.125251 2.712274 4.849254 2.181495 6.898330 6.780281 3.434915 4.561836 1.088522 3.986761 4.738909 7.202733 7.401417 4.843772 6.160180 5.935806 6.456667 7.976905 6.699148 7.176838 6.627638 7.664764 5.512656 0.000000 4.358265 4.020010 7.025550 6.688401 5.749636 3.760084 6.177530 6.409556 7.811880 6.659284 4.572754 3.337661 4.783700 2.141534 8.023028 7.517538 2.693547 4.018666 1.090947 2.629585 6.032340 8.440826 8.335809 5.796838 7.339505 6.517096 7.735371 9.107637 7.640706 7.863396 7.136996 8.461344 4.735424 1.762122 0.000000 4.387465 3.189356 7.034145 6.757885 5.507759 3.418365 6.215178 5.851445 7.355876 5.738153 4.428668 3.135736 4.817164 2.139183 7.853868 6.628098 2.953350 4.216020 1.095325 3.135558 5.477536 7.814471 7.898555 4.738118 6.290949 6.350255 7.573145 8.944258 7.681665 6.786379 6.418083 7.642688 5.021839 1.764039 1.761278 0.000000 5.819285 5.727532 6.626338 5.659088 6.254216 5.225589 5.550176 7.272801 8.614788 7.458815 4.914604 4.199040 4.428898 2.912614 8.889076 7.909800 2.162430 3.190534 2.977025 1.094991 7.213342 9.399657 8.876230 6.659155 8.341056 6.742083 8.855149 9.935529 8.314293 8.228260 7.247324 8.844505 3.392165 3.912175 2.298105 3.379492 0.000000 6.602129 6.333366 6.040627 4.611536 6.216823 5.856084 4.830750 7.293674 8.607816 7.246400 4.882046 4.555734 3.998242 3.445074 9.098725 7.361608 2.147896 2.597083 4.013145 1.091174 7.478858 9.400781 8.671118 6.482296 8.201925 6.520407 9.256867 10.105608 8.530210 7.560169 6.576355 8.296333 2.333859 5.060849 3.705099 4.159142 1.767613 0.000000 6.069088 5.354180 6.756750 5.695120 6.242493 5.170943 5.632265 7.039023 8.494102 6.862044 4.913289 4.143790 4.490175 2.829986 9.049288 7.246259 2.160313 3.271083 2.835527 1.093947 7.023993 9.146584 8.740359 5.929250 7.672293 6.784209 9.036704 10.114430 8.643985 7.346641 6.678494 8.274094 3.527674 3.916228 2.612265 2.647834 1.761736 1.769647 0.000000 C13H19N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3546,-2.5123,-1.3374;.1101,-2.9603,.7289;-.9114,2.8465,-.799;.9514,3.7381,-.1567;-1.2777,.2429,-.4238;.1421,-2.2303,-.2539;.2731,2.7415,-.4287;-2.2424,-.5879,.3393;-3.6474,-.2537,-.1758;-2.07,-.3787,1.857;.0752,.2455,-.3035;.8463,-.9386,-.1411;.8658,1.4378,-.3147;2.2251,-.9986,.0213;-3.8692,-.6608,-1.6338;-2.2564,1.0626,2.3354;2.9514,.2207,.0308;2.2577,1.398,-.1463;2.9664,-2.3012,.146;4.4476,.2344,.2045;-2.0776,-1.6425,.1228;-4.3631,-.7746,.4678;-3.8394,.8182,-.0535;-1.0726,-.7314,2.1407;-2.7834,-1.0397,2.361;-1.6409,1.1668,-.6275;-3.6996,-1.7335,-1.7717;-4.8934,-.4385,-1.9471;-3.1918,-.1276,-2.3065;-2.0724,1.1317,3.4113;-1.5602,1.745,1.8383;-3.2704,1.427,2.1504;2.7937,2.337,-.1585;2.3993,-3.1613,-.2054;3.8984,-2.2603,-.4196;3.2284,-2.4795,1.1945;4.9545,-.2319,-.6467;4.8135,1.2586,.2931;4.7499,-.3145,1.1012; 0.4139594 0.3115247 0.2145990 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 554 RedAO= T EigKep= 1.76D-06 NBF= 554 NBsUse= 550 1.00D-06 EigRej= 8.47D-07 NBFU= 550 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 574 574 574 574 574 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -972.128486828458 -972.128486828 1 9.682022626808e+02 -5.662613093989e+03 2.024619485604e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323950790 LenY= 11323620740 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12078 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 820000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.56D-14 1.00D-09 XBig12= 3.79D+02 1.29D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.56D-14 1.00D-09 XBig12= 8.49D+01 2.20D+00. 117 vectors produced by pass 2 Test12= 3.56D-14 1.00D-09 XBig12= 6.04D-01 1.00D-01. 117 vectors produced by pass 3 Test12= 3.56D-14 1.00D-09 XBig12= 2.67D-03 6.17D-03. 117 vectors produced by pass 4 Test12= 3.56D-14 1.00D-09 XBig12= 7.18D-06 2.35D-04. 97 vectors produced by pass 5 Test12= 3.56D-14 1.00D-09 XBig12= 1.13D-08 7.18D-06. 37 vectors produced by pass 6 Test12= 3.56D-14 1.00D-09 XBig12= 1.46D-11 2.59D-07. 3 vectors produced by pass 7 Test12= 3.56D-14 1.00D-09 XBig12= 1.94D-14 1.22D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 722 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 292.34 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 331.364 0.716 342.639 17.912 -12.066 203.012 361.431 5.431 384.310 32.575 -16.873 243.415 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT31767.900S 2023-02-24T20:57:28.000 -19.18701 -19.18638 -19.16799 -19.16451 -14.57492 -14.56158 -14.34349 -10.27033 -10.24759 -10.24613 -10.22737 -10.21304 -10.20187 -10.20068 -10.17660 -10.16885 -10.16605 -10.16541 -10.15300 -10.15223 -1.26268 -1.23925 -1.08757 -1.06276 -0.97034 -0.90037 -0.85264 -0.82371 -0.79490 -0.75755 -0.75167 -0.73150 -0.70490 -0.67986 -0.66542 -0.62547 -0.61225 -0.60848 -0.58786 -0.57781 -0.55532 -0.54786 -0.54596 -0.54308 -0.52997 -0.52000 -0.50621 -0.47593 -0.46509 -0.45239 -0.44881 -0.43958 -0.42069 -0.41314 -0.40977 -0.40818 -0.40078 -0.39440 -0.38498 -0.38068 -0.37496 -0.36249 -0.35065 -0.34747 -0.34363 -0.34024 -0.33904 -0.33638 -0.33265 -0.32990 -0.31964 -0.31067 -0.30313 -0.28154 -0.23014 -0.11055 -0.10704 -0.02654 -0.01601 0.00347 0.01439 0.02083 0.02408 0.03116 0.03438 0.04385 0.04481 0.05062 0.05319 0.05886 0.05933 0.06510 0.06836 0.07371 0.08040 0.08399 0.08615 0.09219 0.09594 0.09743 0.10423 0.10718 0.10871 0.11250 0.11646 0.12008 0.12394 0.12661 0.13292 0.13742 0.13846 0.14132 0.14457 0.14731 0.14960 0.15786 0.16001 0.16186 0.16603 0.17055 0.17811 0.18069 0.18272 0.18571 0.18719 0.19413 0.19519 0.19800 0.20221 0.20321 0.21074 0.21224 0.21457 0.21697 0.22089 0.22448 0.22530 0.23044 0.23099 0.23318 0.23546 0.24145 0.24535 0.24563 0.24770 0.25088 0.25280 0.25476 0.26013 0.26327 0.26760 0.26954 0.27033 0.27542 0.27743 0.28507 0.28687 0.29002 0.29386 0.29579 0.30248 0.30807 0.30974 0.31658 0.31895 0.32165 0.32658 0.33336 0.33571 0.34168 0.34696 0.34952 0.36129 0.36370 0.36656 0.36992 0.37197 0.37410 0.38551 0.38977 0.39480 0.39644 0.40058 0.40795 0.41270 0.42233 0.42434 0.43600 0.44179 0.44692 0.45183 0.45427 0.45812 0.46360 0.47079 0.48106 0.49764 0.51044 0.52304 0.52379 0.52942 0.53184 0.54067 0.54660 0.55419 0.56821 0.57260 0.57573 0.57979 0.59205 0.59656 0.59915 0.61545 0.61974 0.62797 0.62968 0.64722 0.65311 0.66076 0.66216 0.66618 0.67219 0.67559 0.67894 0.68360 0.68899 0.69510 0.69595 0.70219 0.70610 0.71502 0.71926 0.72605 0.73111 0.73420 0.74536 0.74948 0.75517 0.76709 0.76857 0.77768 0.78197 0.78879 0.80259 0.80605 0.81368 0.81517 0.83780 0.84664 0.85316 0.86963 0.87695 0.88399 0.89183 0.90418 0.91781 0.92153 0.92731 0.93727 0.95165 0.95628 0.97023 0.97312 0.98331 0.98978 1.00215 1.00972 1.02974 1.03670 1.04354 1.04844 1.06046 1.06760 1.08325 1.10023 1.10773 1.13028 1.13979 1.14568 1.15449 1.16409 1.17088 1.17909 1.18053 1.19456 1.19887 1.21184 1.21535 1.22355 1.22941 1.24575 1.26267 1.26738 1.29128 1.29733 1.30917 1.32392 1.33329 1.34563 1.35628 1.37413 1.38710 1.40757 1.43591 1.43888 1.46389 1.46729 1.47958 1.48889 1.49242 1.50126 1.50237 1.51016 1.52461 1.53836 1.54770 1.55567 1.56642 1.56770 1.56941 1.57512 1.58103 1.58692 1.59445 1.60030 1.60605 1.61209 1.62678 1.63200 1.63667 1.64240 1.64667 1.66366 1.66894 1.67654 1.68638 1.69164 1.70143 1.71248 1.71591 1.72053 1.72710 1.73690 1.74417 1.75053 1.75885 1.76571 1.77230 1.79046 1.79318 1.79722 1.80018 1.82618 1.82909 1.83767 1.84538 1.86176 1.86637 1.87946 1.89578 1.89994 1.91680 1.93023 1.93977 1.95252 1.96148 1.98727 2.02009 2.02387 2.02908 2.04777 2.05679 2.07491 2.08570 2.10689 2.10888 2.13108 2.13633 2.15809 2.16611 2.18035 2.20337 2.20788 2.21874 2.22467 2.24270 2.25248 2.26827 2.27942 2.28544 2.29354 2.29850 2.31872 2.33094 2.33968 2.35217 2.36164 2.38191 2.40226 2.41771 2.43260 2.44403 2.44797 2.46895 2.47389 2.48297 2.49915 2.50400 2.52323 2.52549 2.54061 2.54902 2.55833 2.57164 2.58044 2.59718 2.60116 2.60712 2.61354 2.61979 2.63399 2.63550 2.64376 2.65400 2.66735 2.67786 2.69454 2.70282 2.71246 2.72014 2.73177 2.75028 2.75784 2.76774 2.77384 2.78322 2.78977 2.79913 2.80931 2.81032 2.82525 2.83536 2.83978 2.84824 2.85672 2.87231 2.88142 2.88936 2.89947 2.90969 2.92289 2.92901 2.94596 2.96146 2.97909 2.98792 2.99933 3.02586 3.02962 3.04047 3.07467 3.10685 3.13276 3.14564 3.16573 3.16980 3.17761 3.18468 3.22880 3.26163 3.26827 3.30597 3.32850 3.33878 3.34747 3.35999 3.38483 3.39910 3.42486 3.45435 3.49544 3.56176 3.56889 3.58595 3.62261 3.67693 3.70989 3.73785 3.78376 3.78796 3.80817 3.81383 3.81712 3.82668 3.83361 3.83437 3.84530 3.84981 3.85486 3.86319 3.88317 3.94021 4.00520 4.03929 4.07749 4.14659 4.17936 4.26740 4.27381 4.36630 4.38320 4.51455 4.53116 4.68559 4.74401 4.81765 4.85307 5.01084 5.04951 5.06224 5.07952 5.09080 5.10870 5.13303 5.20072 5.24542 5.68826 5.75729 6.22866 6.23646 23.56073 23.83270 23.86040 23.90424 23.90806 23.91937 23.93838 23.96215 23.99593 24.00520 24.01178 24.05308 24.14909 35.38319 35.40861 35.68872 49.89045 49.89443 49.97183 49.99194 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.060210 0.033667 -0.143180 -0.092948 0.037777 -0.288617 -0.154350 -0.162465 -0.324080 -0.259827 0.045156 -0.101708 -0.483175 0.199139 -0.477755 -0.642053 0.668889 -0.304603 -0.709978 -0.317664 0.201495 0.170636 0.171326 0.162117 0.156639 0.356741 0.148504 0.154167 0.148144 0.156637 0.152597 0.156497 0.177847 0.171490 0.183742 0.218572 0.187463 0.166054 0.176900 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O O O O N N N C C C C C C C C C C C C C 0.060210 0.033667 -0.143180 -0.092948 0.394517 -0.288617 -0.154350 0.039029 0.017881 0.058929 0.045156 -0.101708 -0.483175 0.199139 -0.026941 -0.176322 0.668889 -0.126756 -0.136173 0.212753 0.00000 1.31327913e+00 -1.13178849e+00 8.24131291e-01 3.31363645e+02 7.16045664e-01 3.42638911e+02 1.79117019e+01 -1.20664200e+01 2.03012005e+02 -10.9567 -3.3137 -0.0006 0.0003 0.0007 12.7525 27.9832 35.0972 52.2542 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0874 34.9021 52.2304 77.8361 82.7290 90.0641 101.0251 103.0776 109.2827 133.0834 158.3388 172.2354 199.3092 207.1861 227.0136 232.2140 240.8335 258.6532 300.5273 322.5561 347.3335 361.1122 375.2325 395.4606 406.8314 412.3757 437.4401 460.8000 537.7636 561.4056 594.8507 620.7359 658.7465 670.3186 708.2926 730.8897 763.1100 768.6603 778.3894 793.9155 803.6213 814.9002 851.4220 911.3144 917.9540 928.3345 948.4538 981.0317 1035.3042 1037.9916 1039.7858 1044.4573 1047.0324 1068.3889 1082.3921 1101.3282 1112.4493 1158.7267 1178.6838 1206.5452 1237.9128 1254.8950 1295.3224 1307.2823 1311.5339 1329.9126 1346.1527 1368.4284 1388.2190 1393.9242 1408.1244 1411.7864 1416.2851 1418.2234 1419.9337 1427.4332 1441.8874 1460.9043 1476.8630 1477.8582 1480.4451 1485.0509 1486.9191 1492.6220 1495.2405 1499.9232 1502.4414 1513.1451 1544.3223 1547.5133 1598.7354 1652.0326 3020.3882 3022.9323 3024.7896 3024.9595 3029.7703 3038.1786 3054.2785 3060.6369 3075.5237 3082.8214 3086.9260 3089.4523 3093.1424 3103.0723 3108.1707 3112.7986 3141.4583 3215.1090 3520.9189 3.6361 4.0105 7.3750 2.9873 2.7330 2.2141 3.9947 2.5274 2.1805 3.1487 2.6685 2.8792 2.8820 1.2165 2.7492 1.5453 2.5386 2.4402 2.6540 5.2680 4.0096 4.6784 2.9459 4.5266 3.3927 3.6543 3.4663 5.2830 4.3622 4.9698 3.0324 3.3943 4.5618 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -972.1284868 2.655E-9 4.39E-6 0.3179879 0.3386973 -971.7897896 -971.7888454 -971.8605038 20.3790616,-18.6130138,-1.7660478,-9.4407967,-3.5355431,-3.7134529 C01 [X(C13H19N3O4)] -0.9775144 1.0276817 1.2935129 -0.5843133 -0.4133054 0.2693549 -0.3242485 -0.8088367 0.4295129 0.1429179 0.2354349 -1.2757789 -0.4738946 -0.2149354 -0.2914242 -0.3132208 -0.8449712 -0.4641881 -0.1244337 -0.2311567 -1.3675559 -1.2516891 0.7019108 0.7592919 0.1638557 -0.900256 -0.2900381 0.5342512 -0.4562148 -0.8111653 -1.0316518 -0.9656005 -0.0142328 -0.7734476 -2.1477722 -0.2753563 0.1814316 0.0015442 -0.4130239 -2.2870595 -0.3274647 0.0684709 -0.1668119 -0.5223066 0.0182417 0.7419333 0.1904481 -0.6188784 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Gaussian 16 24-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H19N3O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 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oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/pendimethalin/gaussian/oct #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pendimethalin CONF22 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 574 A 554 A 554 872 574 75 75 1697.7026266328 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0456744364 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.164769 0.000000 5.414558 6.090797 0.000000 6.493657 6.808879 2.162753 0.000000 3.045962 3.676282 2.655976 4.154149 0.000000 1.224859 1.224662 5.213604 6.023810 2.856816 0.000000 5.368694 5.820474 1.245422 1.235831 2.940801 4.976656 0.000000 3.174639 3.363685 3.855219 5.400043 1.484250 2.955548 4.242924 0.000000 4.158493 4.718362 4.181617 6.089670 2.433834 4.274756 4.940204 1.533313 0.000000 4.207062 3.562392 4.335779 5.489244 2.493189 3.574656 4.522202 1.541729 2.576010 0.000000 2.976482 3.368195 2.825606 3.603784 1.358212 2.477263 2.506959 2.545364 3.758076 3.107976 0.000000 2.313048 2.320884 4.224853 4.677843 2.446861 1.475564 3.735560 3.145441 4.545739 3.579255 1.422368 0.000000 4.259002 4.583007 2.318965 2.307277 2.456540 3.739345 1.436686 3.767257 4.821817 4.078643 1.430665 2.382782 0.000000 3.285210 2.970267 5.029502 4.908180 3.742892 2.435532 4.242848 4.497614 5.922873 4.711981 2.505149 1.389646 2.810115 0.000000 3.983503 5.167672 4.663362 6.691067 2.999424 4.523075 5.494216 2.558278 1.529911 3.937254 4.260168 4.953926 5.344594 6.324109 0.000000 5.466844 4.936123 3.849133 4.863980 3.040185 4.827081 4.105721 2.590147 3.158110 1.530012 3.614922 4.445723 4.112411 5.448644 4.617956 0.000000 4.502379 4.321985 4.743914 4.050543 4.253534 3.739088 3.706640 5.265407 6.619072 5.376744 2.895712 2.409330 2.439324 1.419269 7.075917 5.756825 0.000000 4.851124 4.936880 3.545072 2.680040 3.729653 4.201388 2.413239 4.942675 6.131807 5.089086 2.473097 2.729705 1.402578 2.402636 6.632495 5.162152 1.377853 0.000000 3.643427 2.988794 6.513818 6.373755 4.980924 2.853366 5.745755 5.486757 6.930984 5.655946 3.879092 2.536555 4.313349 1.503933 7.251518 6.586840 2.524594 3.777762 0.000000 5.743101 5.412481 6.045545 4.962770 5.759643 4.982157 4.910504 6.741633 8.118577 6.751714 4.401822 3.803187 3.813989 2.548150 8.564422 7.083017 1.506264 2.504477 2.937086 0.000000 2.420230 2.624919 4.728769 6.180915 2.119695 2.326954 5.004949 1.089112 2.117074 2.145870 2.894979 3.019041 4.282942 4.351856 2.694245 3.499312 5.363879 5.302041 5.086942 6.790245 0.000000 4.727201 4.985480 5.160585 6.999856 3.368925 4.789255 5.887328 2.132778 1.094403 2.710072 4.618844 5.247434 5.731369 6.607136 2.161850 3.361729 7.394824 6.995114 7.493729 8.872131 2.468937 0.000000 4.988432 5.521603 3.639174 5.611499 2.651514 5.018593 4.555523 2.163778 1.095797 2.865891 3.964162 5.005007 4.753082 6.331302 2.164558 2.876247 6.817604 6.125339 7.489339 8.311540 3.031484 1.755804 0.000000 3.972960 2.891365 4.633567 5.417656 2.750983 3.075114 4.524833 2.152731 3.496307 1.095405 2.871611 2.988598 3.806849 3.929147 4.698184 2.158232 4.642280 4.566744 4.770381 5.929024 2.431508 3.691600 3.856377 0.000000 4.663249 3.837331 5.347206 6.566135 3.415672 4.100488 5.605504 2.141050 2.792743 1.095334 4.113736 4.409709 5.158880 5.528227 4.156999 2.167480 6.317149 6.135208 6.289530 7.652459 2.423037 2.479865 3.224391 1.752273 0.000000 3.961628 4.683915 1.839331 3.681477 1.013457 3.854766 2.486472 2.091760 2.499607 2.957269 1.974481 3.294750 2.540668 4.478411 3.052545 3.027932 4.734734 3.934972 5.818321 6.215377 2.940371 3.518383 2.298823 3.404316 3.886500 0.000000 3.461795 4.719309 5.449525 7.360628 3.404206 4.160461 6.132853 2.809319 2.177053 4.202219 4.507895 4.894516 5.746605 6.233580 1.094780 5.173940 7.162684 6.923699 6.959597 8.611305 2.495648 2.524961 3.079416 4.817958 4.289554 3.736225 0.000000 5.027249 6.209325 5.288285 7.403466 3.982215 5.606626 6.253832 3.503965 2.173519 4.737717 5.277873 6.037899 6.273282 7.406893 1.093893 5.248497 8.117130 7.599589 8.344343 9.609165 3.696307 2.495204 2.505090 5.603110 4.834576 3.859671 1.770059 0.000000 3.830898 5.304787 4.039569 6.060630 2.710295 4.444079 4.874740 2.848445 2.182580 4.319301 3.850214 4.653285 4.783515 5.959906 1.093560 4.882514 6.582031 6.057285 6.975906 8.049595 3.072126 3.080219 2.527818 4.963248 4.773319 2.626739 1.767208 1.766765 0.000000 6.227405 5.357626 4.692042 5.354148 4.016155 5.444411 4.778943 3.524692 4.155390 2.167331 4.381511 5.042315 4.755016 5.873654 5.647510 1.093718 6.123470 5.610442 6.916472 7.321117 4.302426 4.188698 3.902025 2.466908 2.514690 4.061947 6.141768 6.255864 5.960917 0.000000 5.446402 5.114764 2.930815 3.776269 2.730043 4.803985 3.081073 2.855682 3.522499 2.184119 3.083852 4.112255 3.258095 5.015714 4.814015 1.094287 5.093601 4.316810 6.302827 6.406530 3.832211 4.010337 3.103738 2.542038 3.086071 2.533967 5.450648 5.496107 4.832007 1.764327 0.000000 6.015449 5.718219 4.034754 5.337380 3.464059 5.550022 4.575603 2.897781 2.894517 2.188086 4.314048 5.272089 4.815157 6.373263 4.363202 1.093329 6.682784 5.986308 7.537654 8.048379 3.867318 2.978593 2.356239 3.080563 2.523132 3.231094 5.055341 4.785764 4.720947 1.764174 1.767376 0.000000 5.900675 6.004267 3.794381 2.314482 4.586077 5.282103 2.567122 5.845076 6.942610 5.923948 3.433027 3.810772 2.132971 3.388520 7.453680 5.774655 2.130609 1.081339 4.651426 2.699655 6.296449 7.829021 6.805602 5.445155 6.989533 4.610295 7.831635 8.366229 6.820110 6.154283 4.826340 6.552312 0.000000 3.047420 2.480651 6.885289 7.049830 5.015606 2.442109 6.278070 5.335180 6.709500 5.654318 4.125251 2.712274 4.849254 2.181495 6.898330 6.780281 3.434915 4.561836 1.088522 3.986761 4.738909 7.202733 7.401417 4.843772 6.160180 5.935806 6.456667 7.976905 6.699148 7.176838 6.627638 7.664764 5.512656 0.000000 4.358265 4.020010 7.025550 6.688401 5.749636 3.760084 6.177530 6.409556 7.811880 6.659284 4.572754 3.337661 4.783700 2.141534 8.023028 7.517538 2.693547 4.018666 1.090947 2.629585 6.032340 8.440826 8.335809 5.796838 7.339505 6.517096 7.735371 9.107637 7.640706 7.863396 7.136996 8.461344 4.735424 1.762122 0.000000 4.387465 3.189356 7.034145 6.757885 5.507759 3.418365 6.215178 5.851445 7.355876 5.738153 4.428668 3.135736 4.817164 2.139183 7.853868 6.628098 2.953350 4.216020 1.095325 3.135558 5.477536 7.814471 7.898555 4.738118 6.290949 6.350255 7.573145 8.944258 7.681665 6.786379 6.418083 7.642688 5.021839 1.764039 1.761278 0.000000 5.819285 5.727532 6.626338 5.659088 6.254216 5.225589 5.550176 7.272801 8.614788 7.458815 4.914604 4.199040 4.428898 2.912614 8.889076 7.909800 2.162430 3.190534 2.977025 1.094991 7.213342 9.399657 8.876230 6.659155 8.341056 6.742083 8.855149 9.935529 8.314293 8.228260 7.247324 8.844505 3.392165 3.912175 2.298105 3.379492 0.000000 6.602129 6.333366 6.040627 4.611536 6.216823 5.856084 4.830750 7.293674 8.607816 7.246400 4.882046 4.555734 3.998242 3.445074 9.098725 7.361608 2.147896 2.597083 4.013145 1.091174 7.478858 9.400781 8.671118 6.482296 8.201925 6.520407 9.256867 10.105608 8.530210 7.560169 6.576355 8.296333 2.333859 5.060849 3.705099 4.159142 1.767613 0.000000 6.069088 5.354180 6.756750 5.695120 6.242493 5.170943 5.632265 7.039023 8.494102 6.862044 4.913289 4.143790 4.490175 2.829986 9.049288 7.246259 2.160313 3.271083 2.835527 1.093947 7.023993 9.146584 8.740359 5.929250 7.672293 6.784209 9.036704 10.114430 8.643985 7.346641 6.678494 8.274094 3.527674 3.916228 2.612265 2.647834 1.761736 1.769647 0.000000 C13H19N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3546,-2.5123,-1.3374;.1101,-2.9603,.7289;-.9114,2.8465,-.799;.9514,3.7381,-.1567;-1.2777,.2429,-.4238;.1421,-2.2303,-.2539;.2731,2.7415,-.4287;-2.2424,-.5879,.3393;-3.6474,-.2537,-.1758;-2.07,-.3787,1.857;.0752,.2455,-.3035;.8463,-.9386,-.1411;.8658,1.4378,-.3147;2.2251,-.9986,.0213;-3.8692,-.6608,-1.6338;-2.2564,1.0626,2.3354;2.9514,.2207,.0308;2.2577,1.398,-.1463;2.9664,-2.3012,.146;4.4476,.2344,.2045;-2.0776,-1.6425,.1228;-4.3631,-.7746,.4678;-3.8394,.8182,-.0535;-1.0726,-.7314,2.1407;-2.7834,-1.0397,2.361;-1.6409,1.1668,-.6275;-3.6996,-1.7335,-1.7717;-4.8934,-.4385,-1.9471;-3.1918,-.1276,-2.3065;-2.0724,1.1317,3.4113;-1.5602,1.745,1.8383;-3.2704,1.427,2.1504;2.7937,2.337,-.1585;2.3993,-3.1613,-.2054;3.8984,-2.2603,-.4196;3.2284,-2.4795,1.1945;4.9545,-.2319,-.6467;4.8135,1.2586,.2931;4.7499,-.3145,1.1012; 0.4139594 0.3115247 0.2145990 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 554 RedAO= T EigKep= 1.76D-06 NBF= 554 NBsUse= 550 1.00D-06 EigRej= 8.47D-07 NBFU= 550 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 574 574 574 574 574 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -972.128486828610 -972.128486829 1 9.682022613599e+02 -5.662613097150e+03 2.024619490086e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323950790 LenY= 11323620740 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT273.600S 2023-02-24T20:58:03.000 -19.18701 -19.18638 -19.16799 -19.16451 -14.57492 -14.56158 -14.34349 -10.27033 -10.24759 -10.24613 -10.22737 -10.21304 -10.20187 -10.20068 -10.17660 -10.16885 -10.16605 -10.16541 -10.15300 -10.15223 -1.26268 -1.23925 -1.08757 -1.06276 -0.97034 -0.90037 -0.85264 -0.82371 -0.79490 -0.75755 -0.75167 -0.73150 -0.70490 -0.67986 -0.66542 -0.62547 -0.61225 -0.60848 -0.58786 -0.57781 -0.55532 -0.54786 -0.54596 -0.54308 -0.52997 -0.52000 -0.50621 -0.47593 -0.46509 -0.45239 -0.44881 -0.43958 -0.42069 -0.41314 -0.40977 -0.40818 -0.40078 -0.39440 -0.38498 -0.38068 -0.37496 -0.36249 -0.35065 -0.34747 -0.34363 -0.34024 -0.33904 -0.33638 -0.33265 -0.32990 -0.31964 -0.31067 -0.30313 -0.28154 -0.23014 -0.11055 -0.10704 -0.02654 -0.01601 0.00347 0.01439 0.02083 0.02408 0.03116 0.03438 0.04385 0.04481 0.05062 0.05319 0.05886 0.05933 0.06510 0.06836 0.07371 0.08040 0.08399 0.08615 0.09219 0.09594 0.09743 0.10423 0.10718 0.10871 0.11250 0.11646 0.12008 0.12394 0.12661 0.13292 0.13742 0.13846 0.14132 0.14457 0.14731 0.14960 0.15786 0.16001 0.16186 0.16603 0.17055 0.17811 0.18069 0.18272 0.18571 0.18719 0.19413 0.19519 0.19800 0.20221 0.20321 0.21074 0.21224 0.21457 0.21697 0.22089 0.22448 0.22530 0.23044 0.23099 0.23318 0.23546 0.24145 0.24535 0.24563 0.24770 0.25088 0.25280 0.25476 0.26013 0.26327 0.26760 0.26954 0.27033 0.27542 0.27743 0.28507 0.28687 0.29002 0.29386 0.29579 0.30248 0.30807 0.30974 0.31658 0.31895 0.32165 0.32658 0.33336 0.33571 0.34168 0.34696 0.34952 0.36129 0.36370 0.36656 0.36992 0.37197 0.37410 0.38551 0.38977 0.39480 0.39644 0.40058 0.40795 0.41270 0.42233 0.42434 0.43600 0.44179 0.44692 0.45183 0.45427 0.45812 0.46360 0.47079 0.48106 0.49764 0.51044 0.52304 0.52379 0.52942 0.53184 0.54067 0.54660 0.55419 0.56821 0.57260 0.57573 0.57979 0.59205 0.59656 0.59915 0.61545 0.61974 0.62797 0.62968 0.64722 0.65311 0.66076 0.66216 0.66618 0.67219 0.67559 0.67894 0.68360 0.68899 0.69510 0.69595 0.70219 0.70610 0.71502 0.71926 0.72605 0.73111 0.73420 0.74536 0.74948 0.75517 0.76709 0.76857 0.77768 0.78197 0.78879 0.80259 0.80605 0.81368 0.81517 0.83780 0.84664 0.85316 0.86963 0.87695 0.88399 0.89183 0.90418 0.91781 0.92153 0.92731 0.93727 0.95165 0.95628 0.97023 0.97312 0.98331 0.98978 1.00215 1.00972 1.02974 1.03670 1.04354 1.04844 1.06046 1.06760 1.08325 1.10023 1.10773 1.13028 1.13979 1.14568 1.15449 1.16409 1.17088 1.17909 1.18053 1.19456 1.19887 1.21184 1.21535 1.22355 1.22941 1.24575 1.26267 1.26738 1.29128 1.29733 1.30917 1.32392 1.33329 1.34563 1.35628 1.37413 1.38710 1.40757 1.43591 1.43888 1.46389 1.46729 1.47958 1.48889 1.49242 1.50126 1.50237 1.51016 1.52461 1.53836 1.54770 1.55567 1.56642 1.56770 1.56941 1.57512 1.58103 1.58692 1.59445 1.60030 1.60605 1.61209 1.62678 1.63200 1.63667 1.64240 1.64667 1.66366 1.66894 1.67654 1.68638 1.69164 1.70143 1.71248 1.71591 1.72053 1.72710 1.73690 1.74417 1.75053 1.75885 1.76571 1.77230 1.79046 1.79318 1.79722 1.80018 1.82618 1.82909 1.83767 1.84538 1.86176 1.86637 1.87946 1.89578 1.89994 1.91680 1.93023 1.93977 1.95252 1.96148 1.98727 2.02009 2.02387 2.02908 2.04777 2.05679 2.07491 2.08570 2.10689 2.10888 2.13108 2.13633 2.15809 2.16611 2.18035 2.20337 2.20788 2.21874 2.22467 2.24270 2.25248 2.26827 2.27942 2.28544 2.29354 2.29850 2.31872 2.33094 2.33968 2.35217 2.36164 2.38191 2.40226 2.41771 2.43260 2.44403 2.44797 2.46895 2.47389 2.48297 2.49915 2.50400 2.52323 2.52549 2.54061 2.54902 2.55833 2.57164 2.58044 2.59718 2.60116 2.60712 2.61354 2.61979 2.63399 2.63550 2.64376 2.65400 2.66735 2.67786 2.69454 2.70282 2.71246 2.72014 2.73177 2.75028 2.75784 2.76774 2.77384 2.78322 2.78977 2.79913 2.80931 2.81032 2.82525 2.83536 2.83978 2.84824 2.85672 2.87231 2.88142 2.88936 2.89947 2.90969 2.92289 2.92901 2.94596 2.96146 2.97909 2.98792 2.99933 3.02586 3.02962 3.04047 3.07467 3.10685 3.13276 3.14564 3.16573 3.16980 3.17761 3.18468 3.22880 3.26163 3.26827 3.30597 3.32850 3.33878 3.34747 3.35999 3.38483 3.39910 3.42486 3.45435 3.49544 3.56176 3.56889 3.58595 3.62261 3.67693 3.70989 3.73785 3.78376 3.78796 3.80817 3.81383 3.81712 3.82668 3.83361 3.83437 3.84530 3.84981 3.85486 3.86319 3.88317 3.94021 4.00520 4.03929 4.07749 4.14659 4.17936 4.26740 4.27381 4.36630 4.38320 4.51455 4.53116 4.68559 4.74401 4.81765 4.85307 5.01084 5.04951 5.06224 5.07952 5.09080 5.10870 5.13303 5.20072 5.24542 5.68826 5.75729 6.22866 6.23646 23.56073 23.83270 23.86040 23.90424 23.90806 23.91937 23.93838 23.96215 23.99593 24.00520 24.01178 24.05308 24.14909 35.38319 35.40861 35.68871 49.89045 49.89443 49.97183 49.99194 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.060209 0.033667 -0.143180 -0.092949 0.037776 -0.288616 -0.154349 -0.162465 -0.324080 -0.259827 0.045156 -0.101707 -0.483175 0.199139 -0.477755 -0.642053 0.668888 -0.304604 -0.709978 -0.317664 0.201495 0.170636 0.171326 0.162117 0.156639 0.356741 0.148504 0.154167 0.148144 0.156637 0.152597 0.156497 0.177847 0.171490 0.183742 0.218572 0.187463 0.166054 0.176900 -0.00000 3.3380 -2.8767 2.0947 4.8791 -93.2256 -152.1638 -124.3619 -4.5735 -3.2089 0.3249 30.0248 -28.9134 -1.1114 -4.5735 -3.2089 0.3249 44.8111 -65.3494 4.4996 17.0279 -18.9046 5.1469 0.8189 7.3197 7.2699 0.2193 -3654.6722 -2937.3852 -828.0667 -17.9081 1.8322 -56.7044 27.9702 -5.3122 -21.6052 -1032.3546 -810.1322 -568.8406 -11.9519 -16.5358 -5.9715 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-02-24T00:00:00.000 0 Wavefunction pendimethalin CONF22 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-972.1284868 RMSD=4.308e-09 Dipole=-0.9775135,1.0276813,1.2935133 Quadrupole=20.3790554,-18.6130131,-1.7660424,-9.4408035,-3.5355408,-3.7134461 PG=C01 [X(C13H19N3O4)] 0 0.575426989 2.7392871035 -0.7862562851 0 0.5111346786 2.6993655904 1.3771891783 0 0.3665473888 -2.6087421181 -1.6062477428 0 -1.490546699 -3.4166535537 -0.8473127177 0 1.1877397362 -0.2437444237 -0.7193221568 0 0.214253616 2.25040314 0.2771471631 0 -0.7154351489 -2.4672748478 -1.0059330128 0 2.3762797315 0.2518701195 0.0187415856 0 3.6153760714 -0.0981430752 -0.8138320244 0 2.4100469417 -0.3137874461 1.4525547482 0 -0.1139936247 -0.1233364276 -0.3509041943 0 -0.6566874113 1.0606235929 0.2208065441 0 -1.0729383146 -1.1763445124 -0.4865525005 0 -1.9674369157 1.233569786 0.6487579975 0 3.6699383932 0.6368650259 -2.1545081676 0 2.4411046394 -1.8407656681 1.5437118771 0 -2.864582486 0.1420398512 0.5145349109 0 -2.3986201135 -1.0228559412 -0.0550054734 0 -2.4683632445 2.5375398209 1.2060279128 0 -4.2995360594 0.2545597548 0.9584710067 0 2.3464590702 1.3385608465 0.0849072477 0 4.4942338029 0.1581880781 -0.2141473315 0 3.6545511351 -1.1806945365 -0.9791144853 0 1.5357005384 0.0664183639 1.9918825356 0 3.2868943588 0.1127760848 1.9514934018 0 1.366583365 -1.1210499969 -1.194131793 0 3.6503497308 1.7216562811 -2.0082636413 0 4.5861148609 0.3864290914 -2.6971910441 0 2.8219610385 0.3716762382 -2.7920684607 0 2.4171109348 -2.1586866779 2.5899290471 0 1.5786931364 -2.2915868205 1.0432417074 0 3.3450726136 -2.2590616075 1.0928916132 0 -3.0697971009 -1.861204 -0.1814503652 0 -1.8352833305 3.3885207281 0.9612382836 0 -3.4713998508 2.7471136159 0.8316451978 0 -2.5341732444 2.4731806003 2.2974786387 0 -4.8529442748 0.9755336803 0.3477811956 0 -4.8025524621 -0.7103060154 0.8767993692 0 -4.3704499581 0.5892622172 1.9975409025 Gaussian 16 24-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H19N3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5754,2.7393,-.7863;.5111,2.6994,1.3772;.3665,-2.6087,-1.6062;-1.4905,-3.4167,-.8473;1.1877,-.2437,-.7193;.2143,2.2504,.2771;-.7154,-2.4673,-1.0059;2.3763,.2519,.0187;3.6154,-.0981,-.8138;2.41,-.3138,1.4526;-.114,-.1233,-.3509;-.6567,1.0606,.2208;-1.0729,-1.1763,-.4866;-1.9674,1.2336,.6488;3.6699,.6369,-2.1545;2.4411,-1.8408,1.5437;-2.8646,.142,.5145;-2.3986,-1.0229,-.055;-2.4684,2.5375,1.206;-4.2995,.2546,.9585;2.3465,1.3386,.0849;4.4942,.1582,-.2141;3.6546,-1.1807,-.9791;1.5357,.0664,1.9919;3.2869,.1128,1.9515;1.3666,-1.1211,-1.1941;3.6503,1.7217,-2.0083;4.5861,.3864,-2.6972;2.822,.3717,-2.7921;2.4171,-2.1587,2.5899;1.5787,-2.2916,1.0432;3.3451,-2.2591,1.0929;-3.0698,-1.8612,-.1815;-1.8353,3.3885,.9612;-3.4714,2.7471,.8316;-2.5342,2.4732,2.2975;-4.8529,.9755,.3478;-4.8026,-.7103,.8768;-4.3704,.5893,1.9975; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/pendimethalin/gaussian/oct #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pendimethalin CONF22 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 574 A 554 A 554 872 574 75 75 1697.7026266328 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0456744364 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.164769 0.000000 5.414558 6.090797 0.000000 6.493657 6.808879 2.162753 0.000000 3.045962 3.676282 2.655976 4.154149 0.000000 1.224859 1.224662 5.213604 6.023810 2.856816 0.000000 5.368694 5.820474 1.245422 1.235831 2.940801 4.976656 0.000000 3.174639 3.363685 3.855219 5.400043 1.484250 2.955548 4.242924 0.000000 4.158493 4.718362 4.181617 6.089670 2.433834 4.274756 4.940204 1.533313 0.000000 4.207062 3.562392 4.335779 5.489244 2.493189 3.574656 4.522202 1.541729 2.576010 0.000000 2.976482 3.368195 2.825606 3.603784 1.358212 2.477263 2.506959 2.545364 3.758076 3.107976 0.000000 2.313048 2.320884 4.224853 4.677843 2.446861 1.475564 3.735560 3.145441 4.545739 3.579255 1.422368 0.000000 4.259002 4.583007 2.318965 2.307277 2.456540 3.739345 1.436686 3.767257 4.821817 4.078643 1.430665 2.382782 0.000000 3.285210 2.970267 5.029502 4.908180 3.742892 2.435532 4.242848 4.497614 5.922873 4.711981 2.505149 1.389646 2.810115 0.000000 3.983503 5.167672 4.663362 6.691067 2.999424 4.523075 5.494216 2.558278 1.529911 3.937254 4.260168 4.953926 5.344594 6.324109 0.000000 5.466844 4.936123 3.849133 4.863980 3.040185 4.827081 4.105721 2.590147 3.158110 1.530012 3.614922 4.445723 4.112411 5.448644 4.617956 0.000000 4.502379 4.321985 4.743914 4.050543 4.253534 3.739088 3.706640 5.265407 6.619072 5.376744 2.895712 2.409330 2.439324 1.419269 7.075917 5.756825 0.000000 4.851124 4.936880 3.545072 2.680040 3.729653 4.201388 2.413239 4.942675 6.131807 5.089086 2.473097 2.729705 1.402578 2.402636 6.632495 5.162152 1.377853 0.000000 3.643427 2.988794 6.513818 6.373755 4.980924 2.853366 5.745755 5.486757 6.930984 5.655946 3.879092 2.536555 4.313349 1.503933 7.251518 6.586840 2.524594 3.777762 0.000000 5.743101 5.412481 6.045545 4.962770 5.759643 4.982157 4.910504 6.741633 8.118577 6.751714 4.401822 3.803187 3.813989 2.548150 8.564422 7.083017 1.506264 2.504477 2.937086 0.000000 2.420230 2.624919 4.728769 6.180915 2.119695 2.326954 5.004949 1.089112 2.117074 2.145870 2.894979 3.019041 4.282942 4.351856 2.694245 3.499312 5.363879 5.302041 5.086942 6.790245 0.000000 4.727201 4.985480 5.160585 6.999856 3.368925 4.789255 5.887328 2.132778 1.094403 2.710072 4.618844 5.247434 5.731369 6.607136 2.161850 3.361729 7.394824 6.995114 7.493729 8.872131 2.468937 0.000000 4.988432 5.521603 3.639174 5.611499 2.651514 5.018593 4.555523 2.163778 1.095797 2.865891 3.964162 5.005007 4.753082 6.331302 2.164558 2.876247 6.817604 6.125339 7.489339 8.311540 3.031484 1.755804 0.000000 3.972960 2.891365 4.633567 5.417656 2.750983 3.075114 4.524833 2.152731 3.496307 1.095405 2.871611 2.988598 3.806849 3.929147 4.698184 2.158232 4.642280 4.566744 4.770381 5.929024 2.431508 3.691600 3.856377 0.000000 4.663249 3.837331 5.347206 6.566135 3.415672 4.100488 5.605504 2.141050 2.792743 1.095334 4.113736 4.409709 5.158880 5.528227 4.156999 2.167480 6.317149 6.135208 6.289530 7.652459 2.423037 2.479865 3.224391 1.752273 0.000000 3.961628 4.683915 1.839331 3.681477 1.013457 3.854766 2.486472 2.091760 2.499607 2.957269 1.974481 3.294750 2.540668 4.478411 3.052545 3.027932 4.734734 3.934972 5.818321 6.215377 2.940371 3.518383 2.298823 3.404316 3.886500 0.000000 3.461795 4.719309 5.449525 7.360628 3.404206 4.160461 6.132853 2.809319 2.177053 4.202219 4.507895 4.894516 5.746605 6.233580 1.094780 5.173940 7.162684 6.923699 6.959597 8.611305 2.495648 2.524961 3.079416 4.817958 4.289554 3.736225 0.000000 5.027249 6.209325 5.288285 7.403466 3.982215 5.606626 6.253832 3.503965 2.173519 4.737717 5.277873 6.037899 6.273282 7.406893 1.093893 5.248497 8.117130 7.599589 8.344343 9.609165 3.696307 2.495204 2.505090 5.603110 4.834576 3.859671 1.770059 0.000000 3.830898 5.304787 4.039569 6.060630 2.710295 4.444079 4.874740 2.848445 2.182580 4.319301 3.850214 4.653285 4.783515 5.959906 1.093560 4.882514 6.582031 6.057285 6.975906 8.049595 3.072126 3.080219 2.527818 4.963248 4.773319 2.626739 1.767208 1.766765 0.000000 6.227405 5.357626 4.692042 5.354148 4.016155 5.444411 4.778943 3.524692 4.155390 2.167331 4.381511 5.042315 4.755016 5.873654 5.647510 1.093718 6.123470 5.610442 6.916472 7.321117 4.302426 4.188698 3.902025 2.466908 2.514690 4.061947 6.141768 6.255864 5.960917 0.000000 5.446402 5.114764 2.930815 3.776269 2.730043 4.803985 3.081073 2.855682 3.522499 2.184119 3.083852 4.112255 3.258095 5.015714 4.814015 1.094287 5.093601 4.316810 6.302827 6.406530 3.832211 4.010337 3.103738 2.542038 3.086071 2.533967 5.450648 5.496107 4.832007 1.764327 0.000000 6.015449 5.718219 4.034754 5.337380 3.464059 5.550022 4.575603 2.897781 2.894517 2.188086 4.314048 5.272089 4.815157 6.373263 4.363202 1.093329 6.682784 5.986308 7.537654 8.048379 3.867318 2.978593 2.356239 3.080563 2.523132 3.231094 5.055341 4.785764 4.720947 1.764174 1.767376 0.000000 5.900675 6.004267 3.794381 2.314482 4.586077 5.282103 2.567122 5.845076 6.942610 5.923948 3.433027 3.810772 2.132971 3.388520 7.453680 5.774655 2.130609 1.081339 4.651426 2.699655 6.296449 7.829021 6.805602 5.445155 6.989533 4.610295 7.831635 8.366229 6.820110 6.154283 4.826340 6.552312 0.000000 3.047420 2.480651 6.885289 7.049830 5.015606 2.442109 6.278070 5.335180 6.709500 5.654318 4.125251 2.712274 4.849254 2.181495 6.898330 6.780281 3.434915 4.561836 1.088522 3.986761 4.738909 7.202733 7.401417 4.843772 6.160180 5.935806 6.456667 7.976905 6.699148 7.176838 6.627638 7.664764 5.512656 0.000000 4.358265 4.020010 7.025550 6.688401 5.749636 3.760084 6.177530 6.409556 7.811880 6.659284 4.572754 3.337661 4.783700 2.141534 8.023028 7.517538 2.693547 4.018666 1.090947 2.629585 6.032340 8.440826 8.335809 5.796838 7.339505 6.517096 7.735371 9.107637 7.640706 7.863396 7.136996 8.461344 4.735424 1.762122 0.000000 4.387465 3.189356 7.034145 6.757885 5.507759 3.418365 6.215178 5.851445 7.355876 5.738153 4.428668 3.135736 4.817164 2.139183 7.853868 6.628098 2.953350 4.216020 1.095325 3.135558 5.477536 7.814471 7.898555 4.738118 6.290949 6.350255 7.573145 8.944258 7.681665 6.786379 6.418083 7.642688 5.021839 1.764039 1.761278 0.000000 5.819285 5.727532 6.626338 5.659088 6.254216 5.225589 5.550176 7.272801 8.614788 7.458815 4.914604 4.199040 4.428898 2.912614 8.889076 7.909800 2.162430 3.190534 2.977025 1.094991 7.213342 9.399657 8.876230 6.659155 8.341056 6.742083 8.855149 9.935529 8.314293 8.228260 7.247324 8.844505 3.392165 3.912175 2.298105 3.379492 0.000000 6.602129 6.333366 6.040627 4.611536 6.216823 5.856084 4.830750 7.293674 8.607816 7.246400 4.882046 4.555734 3.998242 3.445074 9.098725 7.361608 2.147896 2.597083 4.013145 1.091174 7.478858 9.400781 8.671118 6.482296 8.201925 6.520407 9.256867 10.105608 8.530210 7.560169 6.576355 8.296333 2.333859 5.060849 3.705099 4.159142 1.767613 0.000000 6.069088 5.354180 6.756750 5.695120 6.242493 5.170943 5.632265 7.039023 8.494102 6.862044 4.913289 4.143790 4.490175 2.829986 9.049288 7.246259 2.160313 3.271083 2.835527 1.093947 7.023993 9.146584 8.740359 5.929250 7.672293 6.784209 9.036704 10.114430 8.643985 7.346641 6.678494 8.274094 3.527674 3.916228 2.612265 2.647834 1.761736 1.769647 0.000000 C13H19N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3546,-2.5123,-1.3374;.1101,-2.9603,.7289;-.9114,2.8465,-.799;.9514,3.7381,-.1567;-1.2777,.2429,-.4238;.1421,-2.2303,-.2539;.2731,2.7415,-.4287;-2.2424,-.5879,.3393;-3.6474,-.2537,-.1758;-2.07,-.3787,1.857;.0752,.2455,-.3035;.8463,-.9386,-.1411;.8658,1.4378,-.3147;2.2251,-.9986,.0213;-3.8692,-.6608,-1.6338;-2.2564,1.0626,2.3354;2.9514,.2207,.0308;2.2577,1.398,-.1463;2.9664,-2.3012,.146;4.4476,.2344,.2045;-2.0776,-1.6425,.1228;-4.3631,-.7746,.4678;-3.8394,.8182,-.0535;-1.0726,-.7314,2.1407;-2.7834,-1.0397,2.361;-1.6409,1.1668,-.6275;-3.6996,-1.7335,-1.7717;-4.8934,-.4385,-1.9471;-3.1918,-.1276,-2.3065;-2.0724,1.1317,3.4113;-1.5602,1.745,1.8383;-3.2704,1.427,2.1504;2.7937,2.337,-.1585;2.3993,-3.1613,-.2054;3.8984,-2.2603,-.4196;3.2284,-2.4795,1.1945;4.9545,-.2319,-.6467;4.8135,1.2586,.2931;4.7499,-.3145,1.1012; 0.4139594 0.3115247 0.2145990 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 554 RedAO= T EigKep= 1.76D-06 NBF= 554 NBsUse= 550 1.00D-06 EigRej= 8.47D-07 NBFU= 550 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 574 574 574 574 574 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -972.128486828608 -972.128486829 1 9.682022613598e+02 -5.662613097150e+03 2.024619490087e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323950790 LenY= 11323620740 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 2.4678 502.40 0.0256 0.000 75 76 0.50848 75 77 0.48322 -972.037795721 2 Singlet-A 2.8240 439.04 0.1229 0.000 75 76 -0.48508 75 77 0.50589 3 Singlet-A 3.5746 346.85 0.0185 0.000 68 76 0.13763 68 77 0.17429 74 76 0.37341 74 77 0.52396 4 Singlet-A 3.7330 332.13 0.0189 0.000 71 76 0.13354 71 77 -0.10259 72 76 0.33155 72 77 -0.25945 73 76 0.30663 73 77 -0.21975 74 76 -0.30824 74 77 0.20942 5 Singlet-A 4.1965 295.45 0.1835 0.000 72 76 0.26147 72 77 -0.13382 73 76 0.12738 73 77 -0.18556 74 76 0.44014 74 77 -0.35842 6 Singlet-A 4.3009 288.27 0.0080 0.000 65 76 -0.10013 65 77 -0.14249 67 76 -0.16267 67 77 -0.22644 68 77 -0.12523 70 76 0.20432 70 77 0.19557 72 77 -0.15181 73 76 0.32362 73 77 0.29333 74 76 0.15530 7 Singlet-A 4.4806 276.71 0.0067 0.000 65 76 -0.14873 65 77 -0.11785 66 76 0.10432 66 77 0.13963 67 76 -0.23331 67 77 -0.17827 68 76 0.20549 68 77 0.33083 70 77 0.12595 71 77 -0.22059 72 76 0.16627 72 77 0.12926 73 76 -0.10062 74 76 -0.10373 74 77 -0.16870 8 Singlet-A 4.4832 276.55 0.0016 0.000 65 77 -0.10486 67 76 0.11461 67 77 -0.17494 68 76 0.20969 69 76 -0.20971 69 77 0.14582 70 76 0.32242 70 77 -0.25690 71 76 -0.25911 71 77 0.10532 72 77 0.11065 73 77 -0.13932 74 76 -0.11394 9 Singlet-A 4.6549 266.35 0.0069 0.000 67 77 0.15785 68 77 0.14156 69 76 0.11630 70 76 -0.17593 72 76 -0.20789 72 77 0.22900 73 76 0.47994 75 78 -0.16927 10 Singlet-A 4.6993 263.83 0.0061 0.000 67 76 0.14675 69 77 0.10317 70 77 -0.15573 72 76 0.26505 73 77 0.53331 75 78 0.16071 PT10773.700S 2023-02-24T21:20:33.000 -19.18701 -19.18638 -19.16799 -19.16451 -14.57492 -14.56158 -14.34349 -10.27033 -10.24759 -10.24613 -10.22737 -10.21304 -10.20187 -10.20068 -10.17660 -10.16885 -10.16605 -10.16541 -10.15300 -10.15223 -1.26268 -1.23925 -1.08757 -1.06276 -0.97034 -0.90037 -0.85264 -0.82371 -0.79490 -0.75755 -0.75167 -0.73150 -0.70490 -0.67986 -0.66542 -0.62547 -0.61225 -0.60848 -0.58786 -0.57781 -0.55532 -0.54786 -0.54596 -0.54308 -0.52997 -0.52000 -0.50621 -0.47593 -0.46509 -0.45239 -0.44881 -0.43958 -0.42069 -0.41314 -0.40977 -0.40818 -0.40078 -0.39440 -0.38498 -0.38068 -0.37496 -0.36249 -0.35065 -0.34747 -0.34363 -0.34024 -0.33904 -0.33638 -0.33265 -0.32990 -0.31964 -0.31067 -0.30313 -0.28154 -0.23014 -0.11055 -0.10704 -0.02654 -0.01601 0.00347 0.01439 0.02083 0.02408 0.03116 0.03438 0.04385 0.04481 0.05062 0.05319 0.05886 0.05933 0.06510 0.06836 0.07371 0.08040 0.08399 0.08615 0.09219 0.09594 0.09743 0.10423 0.10718 0.10871 0.11250 0.11646 0.12008 0.12394 0.12661 0.13292 0.13742 0.13846 0.14132 0.14457 0.14731 0.14960 0.15786 0.16001 0.16186 0.16603 0.17055 0.17811 0.18069 0.18272 0.18571 0.18719 0.19413 0.19519 0.19800 0.20221 0.20321 0.21074 0.21224 0.21457 0.21697 0.22089 0.22448 0.22530 0.23044 0.23099 0.23318 0.23546 0.24145 0.24535 0.24563 0.24770 0.25088 0.25280 0.25476 0.26013 0.26327 0.26760 0.26954 0.27033 0.27542 0.27743 0.28507 0.28687 0.29002 0.29386 0.29579 0.30248 0.30807 0.30974 0.31658 0.31895 0.32165 0.32658 0.33336 0.33571 0.34168 0.34696 0.34952 0.36129 0.36370 0.36656 0.36992 0.37197 0.37410 0.38551 0.38977 0.39480 0.39644 0.40058 0.40795 0.41270 0.42233 0.42434 0.43600 0.44179 0.44692 0.45183 0.45427 0.45812 0.46360 0.47079 0.48106 0.49764 0.51044 0.52304 0.52379 0.52942 0.53184 0.54067 0.54660 0.55419 0.56821 0.57260 0.57573 0.57979 0.59205 0.59656 0.59915 0.61545 0.61974 0.62797 0.62968 0.64722 0.65311 0.66076 0.66216 0.66618 0.67219 0.67559 0.67894 0.68360 0.68899 0.69510 0.69595 0.70219 0.70610 0.71502 0.71926 0.72605 0.73111 0.73420 0.74536 0.74948 0.75517 0.76709 0.76857 0.77768 0.78197 0.78879 0.80259 0.80605 0.81368 0.81517 0.83780 0.84664 0.85316 0.86963 0.87695 0.88399 0.89183 0.90418 0.91781 0.92153 0.92731 0.93727 0.95165 0.95628 0.97023 0.97312 0.98331 0.98978 1.00215 1.00972 1.02974 1.03670 1.04354 1.04844 1.06046 1.06760 1.08325 1.10023 1.10773 1.13028 1.13979 1.14568 1.15449 1.16409 1.17088 1.17909 1.18053 1.19456 1.19887 1.21184 1.21535 1.22355 1.22941 1.24575 1.26267 1.26738 1.29128 1.29733 1.30917 1.32392 1.33329 1.34563 1.35628 1.37413 1.38710 1.40757 1.43591 1.43888 1.46389 1.46729 1.47958 1.48889 1.49242 1.50126 1.50237 1.51016 1.52461 1.53836 1.54770 1.55567 1.56642 1.56770 1.56941 1.57512 1.58103 1.58692 1.59445 1.60030 1.60605 1.61209 1.62678 1.63200 1.63667 1.64240 1.64667 1.66366 1.66894 1.67654 1.68638 1.69164 1.70143 1.71248 1.71591 1.72053 1.72710 1.73690 1.74417 1.75053 1.75885 1.76571 1.77230 1.79046 1.79318 1.79722 1.80018 1.82618 1.82909 1.83767 1.84538 1.86176 1.86637 1.87946 1.89578 1.89994 1.91680 1.93023 1.93977 1.95252 1.96148 1.98727 2.02009 2.02387 2.02908 2.04777 2.05679 2.07491 2.08570 2.10689 2.10888 2.13108 2.13633 2.15809 2.16611 2.18035 2.20337 2.20788 2.21874 2.22467 2.24270 2.25248 2.26827 2.27942 2.28544 2.29354 2.29850 2.31872 2.33094 2.33968 2.35217 2.36164 2.38191 2.40226 2.41771 2.43260 2.44403 2.44797 2.46895 2.47389 2.48297 2.49915 2.50400 2.52323 2.52549 2.54061 2.54902 2.55833 2.57164 2.58044 2.59718 2.60116 2.60712 2.61354 2.61979 2.63399 2.63550 2.64376 2.65400 2.66735 2.67786 2.69454 2.70282 2.71246 2.72014 2.73177 2.75028 2.75784 2.76774 2.77384 2.78322 2.78977 2.79913 2.80931 2.81032 2.82525 2.83536 2.83978 2.84824 2.85672 2.87231 2.88142 2.88936 2.89947 2.90969 2.92289 2.92901 2.94596 2.96146 2.97909 2.98792 2.99933 3.02586 3.02962 3.04047 3.07467 3.10685 3.13276 3.14564 3.16573 3.16980 3.17761 3.18468 3.22880 3.26163 3.26827 3.30597 3.32850 3.33878 3.34747 3.35999 3.38483 3.39910 3.42486 3.45435 3.49544 3.56176 3.56889 3.58595 3.62261 3.67693 3.70989 3.73785 3.78376 3.78796 3.80817 3.81383 3.81712 3.82668 3.83361 3.83437 3.84530 3.84981 3.85486 3.86319 3.88317 3.94021 4.00520 4.03929 4.07749 4.14659 4.17936 4.26740 4.27381 4.36630 4.38320 4.51455 4.53116 4.68559 4.74401 4.81765 4.85307 5.01084 5.04951 5.06224 5.07952 5.09080 5.10870 5.13303 5.20072 5.24542 5.68826 5.75729 6.22866 6.23646 23.56073 23.83270 23.86040 23.90424 23.90806 23.91937 23.93838 23.96215 23.99593 24.00520 24.01178 24.05308 24.14909 35.38319 35.40861 35.68871 49.89045 49.89443 49.97183 49.99194 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.060209 0.033667 -0.143180 -0.092949 0.037776 -0.288616 -0.154349 -0.162465 -0.324080 -0.259827 0.045156 -0.101707 -0.483175 0.199139 -0.477755 -0.642053 0.668888 -0.304604 -0.709978 -0.317664 0.201495 0.170636 0.171326 0.162117 0.156639 0.356741 0.148504 0.154167 0.148144 0.156637 0.152597 0.156497 0.177847 0.171490 0.183742 0.218572 0.187463 0.166054 0.176900 -0.00000 3.3380 -2.8767 2.0947 4.8791 -93.2256 -152.1638 -124.3619 -4.5735 -3.2089 0.3249 30.0248 -28.9134 -1.1114 -4.5735 -3.2089 0.3249 44.8111 -65.3494 4.4996 17.0279 -18.9046 5.1469 0.8189 7.3197 7.2699 0.2193 -3654.6722 -2937.3852 -828.0667 -17.9081 1.8322 -56.7044 27.9702 -5.3122 -21.6052 -1032.3546 -810.1322 -568.8406 -11.9519 -16.5358 -5.9715 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-02-24T00:00:00.000 0 Electronic spectrum pendimethalin CONF22 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-972.1284868 RMSD=4.297e-09 PG=C01 [X(C13H19N3O4)] 0 0.575426989 2.7392871035 -0.7862562851 0 0.5111346786 2.6993655904 1.3771891783 0 0.3665473888 -2.6087421181 -1.6062477428 0 -1.490546699 -3.4166535537 -0.8473127177 0 1.1877397362 -0.2437444237 -0.7193221568 0 0.214253616 2.25040314 0.2771471631 0 -0.7154351489 -2.4672748478 -1.0059330128 0 2.3762797315 0.2518701195 0.0187415856 0 3.6153760714 -0.0981430752 -0.8138320244 0 2.4100469417 -0.3137874461 1.4525547482 0 -0.1139936247 -0.1233364276 -0.3509041943 0 -0.6566874113 1.0606235929 0.2208065441 0 -1.0729383146 -1.1763445124 -0.4865525005 0 -1.9674369157 1.233569786 0.6487579975 0 3.6699383932 0.6368650259 -2.1545081676 0 2.4411046394 -1.8407656681 1.5437118771 0 -2.864582486 0.1420398512 0.5145349109 0 -2.3986201135 -1.0228559412 -0.0550054734 0 -2.4683632445 2.5375398209 1.2060279128 0 -4.2995360594 0.2545597548 0.9584710067 0 2.3464590702 1.3385608465 0.0849072477 0 4.4942338029 0.1581880781 -0.2141473315 0 3.6545511351 -1.1806945365 -0.9791144853 0 1.5357005384 0.0664183639 1.9918825356 0 3.2868943588 0.1127760848 1.9514934018 0 1.366583365 -1.1210499969 -1.194131793 0 3.6503497308 1.7216562811 -2.0082636413 0 4.5861148609 0.3864290914 -2.6971910441 0 2.8219610385 0.3716762382 -2.7920684607 0 2.4171109348 -2.1586866779 2.5899290471 0 1.5786931364 -2.2915868205 1.0432417074 0 3.3450726136 -2.2590616075 1.0928916132 0 -3.0697971009 -1.861204 -0.1814503652 0 -1.8352833305 3.3885207281 0.9612382836 0 -3.4713998508 2.7471136159 0.8316451978 0 -2.5341732444 2.4731806003 2.2974786387 0 -4.8529442748 0.9755336803 0.3477811956 0 -4.8025524621 -0.7103060154 0.8767993692 0 -4.3704499581 0.5892622172 1.9975409025 Gaussian 16 24-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H19N3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5754,2.7393,-.7863;.5111,2.6994,1.3772;.3665,-2.6087,-1.6062;-1.4905,-3.4167,-.8473;1.1877,-.2437,-.7193;.2143,2.2504,.2771;-.7154,-2.4673,-1.0059;2.3763,.2519,.0187;3.6154,-.0981,-.8138;2.41,-.3138,1.4526;-.114,-.1233,-.3509;-.6567,1.0606,.2208;-1.0729,-1.1763,-.4866;-1.9674,1.2336,.6488;3.6699,.6369,-2.1545;2.4411,-1.8408,1.5437;-2.8646,.142,.5145;-2.3986,-1.0229,-.055;-2.4684,2.5375,1.206;-4.2995,.2546,.9585;2.3465,1.3386,.0849;4.4942,.1582,-.2141;3.6546,-1.1807,-.9791;1.5357,.0664,1.9919;3.2869,.1128,1.9515;1.3666,-1.1211,-1.1941;3.6503,1.7217,-2.0083;4.5861,.3864,-2.6972;2.822,.3717,-2.7921;2.4171,-2.1587,2.5899;1.5787,-2.2916,1.0432;3.3451,-2.2591,1.0929;-3.0698,-1.8612,-.1815;-1.8353,3.3885,.9612;-3.4714,2.7471,.8316;-2.5342,2.4732,2.2975;-4.8529,.9755,.3478;-4.8026,-.7103,.8768;-4.3704,.5893,1.9975; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/pendimethalin/gaussian/oct #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pendimethalin CONF22 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1071 A 951 A 951 1369 1071 75 75 1697.7026266328 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0456744364 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.164769 0.000000 5.414558 6.090797 0.000000 6.493657 6.808879 2.162753 0.000000 3.045962 3.676282 2.655976 4.154149 0.000000 1.224859 1.224662 5.213604 6.023810 2.856816 0.000000 5.368694 5.820474 1.245422 1.235831 2.940801 4.976656 0.000000 3.174639 3.363685 3.855219 5.400043 1.484250 2.955548 4.242924 0.000000 4.158493 4.718362 4.181617 6.089670 2.433834 4.274756 4.940204 1.533313 0.000000 4.207062 3.562392 4.335779 5.489244 2.493189 3.574656 4.522202 1.541729 2.576010 0.000000 2.976482 3.368195 2.825606 3.603784 1.358212 2.477263 2.506959 2.545364 3.758076 3.107976 0.000000 2.313048 2.320884 4.224853 4.677843 2.446861 1.475564 3.735560 3.145441 4.545739 3.579255 1.422368 0.000000 4.259002 4.583007 2.318965 2.307277 2.456540 3.739345 1.436686 3.767257 4.821817 4.078643 1.430665 2.382782 0.000000 3.285210 2.970267 5.029502 4.908180 3.742892 2.435532 4.242848 4.497614 5.922873 4.711981 2.505149 1.389646 2.810115 0.000000 3.983503 5.167672 4.663362 6.691067 2.999424 4.523075 5.494216 2.558278 1.529911 3.937254 4.260168 4.953926 5.344594 6.324109 0.000000 5.466844 4.936123 3.849133 4.863980 3.040185 4.827081 4.105721 2.590147 3.158110 1.530012 3.614922 4.445723 4.112411 5.448644 4.617956 0.000000 4.502379 4.321985 4.743914 4.050543 4.253534 3.739088 3.706640 5.265407 6.619072 5.376744 2.895712 2.409330 2.439324 1.419269 7.075917 5.756825 0.000000 4.851124 4.936880 3.545072 2.680040 3.729653 4.201388 2.413239 4.942675 6.131807 5.089086 2.473097 2.729705 1.402578 2.402636 6.632495 5.162152 1.377853 0.000000 3.643427 2.988794 6.513818 6.373755 4.980924 2.853366 5.745755 5.486757 6.930984 5.655946 3.879092 2.536555 4.313349 1.503933 7.251518 6.586840 2.524594 3.777762 0.000000 5.743101 5.412481 6.045545 4.962770 5.759643 4.982157 4.910504 6.741633 8.118577 6.751714 4.401822 3.803187 3.813989 2.548150 8.564422 7.083017 1.506264 2.504477 2.937086 0.000000 2.420230 2.624919 4.728769 6.180915 2.119695 2.326954 5.004949 1.089112 2.117074 2.145870 2.894979 3.019041 4.282942 4.351856 2.694245 3.499312 5.363879 5.302041 5.086942 6.790245 0.000000 4.727201 4.985480 5.160585 6.999856 3.368925 4.789255 5.887328 2.132778 1.094403 2.710072 4.618844 5.247434 5.731369 6.607136 2.161850 3.361729 7.394824 6.995114 7.493729 8.872131 2.468937 0.000000 4.988432 5.521603 3.639174 5.611499 2.651514 5.018593 4.555523 2.163778 1.095797 2.865891 3.964162 5.005007 4.753082 6.331302 2.164558 2.876247 6.817604 6.125339 7.489339 8.311540 3.031484 1.755804 0.000000 3.972960 2.891365 4.633567 5.417656 2.750983 3.075114 4.524833 2.152731 3.496307 1.095405 2.871611 2.988598 3.806849 3.929147 4.698184 2.158232 4.642280 4.566744 4.770381 5.929024 2.431508 3.691600 3.856377 0.000000 4.663249 3.837331 5.347206 6.566135 3.415672 4.100488 5.605504 2.141050 2.792743 1.095334 4.113736 4.409709 5.158880 5.528227 4.156999 2.167480 6.317149 6.135208 6.289530 7.652459 2.423037 2.479865 3.224391 1.752273 0.000000 3.961628 4.683915 1.839331 3.681477 1.013457 3.854766 2.486472 2.091760 2.499607 2.957269 1.974481 3.294750 2.540668 4.478411 3.052545 3.027932 4.734734 3.934972 5.818321 6.215377 2.940371 3.518383 2.298823 3.404316 3.886500 0.000000 3.461795 4.719309 5.449525 7.360628 3.404206 4.160461 6.132853 2.809319 2.177053 4.202219 4.507895 4.894516 5.746605 6.233580 1.094780 5.173940 7.162684 6.923699 6.959597 8.611305 2.495648 2.524961 3.079416 4.817958 4.289554 3.736225 0.000000 5.027249 6.209325 5.288285 7.403466 3.982215 5.606626 6.253832 3.503965 2.173519 4.737717 5.277873 6.037899 6.273282 7.406893 1.093893 5.248497 8.117130 7.599589 8.344343 9.609165 3.696307 2.495204 2.505090 5.603110 4.834576 3.859671 1.770059 0.000000 3.830898 5.304787 4.039569 6.060630 2.710295 4.444079 4.874740 2.848445 2.182580 4.319301 3.850214 4.653285 4.783515 5.959906 1.093560 4.882514 6.582031 6.057285 6.975906 8.049595 3.072126 3.080219 2.527818 4.963248 4.773319 2.626739 1.767208 1.766765 0.000000 6.227405 5.357626 4.692042 5.354148 4.016155 5.444411 4.778943 3.524692 4.155390 2.167331 4.381511 5.042315 4.755016 5.873654 5.647510 1.093718 6.123470 5.610442 6.916472 7.321117 4.302426 4.188698 3.902025 2.466908 2.514690 4.061947 6.141768 6.255864 5.960917 0.000000 5.446402 5.114764 2.930815 3.776269 2.730043 4.803985 3.081073 2.855682 3.522499 2.184119 3.083852 4.112255 3.258095 5.015714 4.814015 1.094287 5.093601 4.316810 6.302827 6.406530 3.832211 4.010337 3.103738 2.542038 3.086071 2.533967 5.450648 5.496107 4.832007 1.764327 0.000000 6.015449 5.718219 4.034754 5.337380 3.464059 5.550022 4.575603 2.897781 2.894517 2.188086 4.314048 5.272089 4.815157 6.373263 4.363202 1.093329 6.682784 5.986308 7.537654 8.048379 3.867318 2.978593 2.356239 3.080563 2.523132 3.231094 5.055341 4.785764 4.720947 1.764174 1.767376 0.000000 5.900675 6.004267 3.794381 2.314482 4.586077 5.282103 2.567122 5.845076 6.942610 5.923948 3.433027 3.810772 2.132971 3.388520 7.453680 5.774655 2.130609 1.081339 4.651426 2.699655 6.296449 7.829021 6.805602 5.445155 6.989533 4.610295 7.831635 8.366229 6.820110 6.154283 4.826340 6.552312 0.000000 3.047420 2.480651 6.885289 7.049830 5.015606 2.442109 6.278070 5.335180 6.709500 5.654318 4.125251 2.712274 4.849254 2.181495 6.898330 6.780281 3.434915 4.561836 1.088522 3.986761 4.738909 7.202733 7.401417 4.843772 6.160180 5.935806 6.456667 7.976905 6.699148 7.176838 6.627638 7.664764 5.512656 0.000000 4.358265 4.020010 7.025550 6.688401 5.749636 3.760084 6.177530 6.409556 7.811880 6.659284 4.572754 3.337661 4.783700 2.141534 8.023028 7.517538 2.693547 4.018666 1.090947 2.629585 6.032340 8.440826 8.335809 5.796838 7.339505 6.517096 7.735371 9.107637 7.640706 7.863396 7.136996 8.461344 4.735424 1.762122 0.000000 4.387465 3.189356 7.034145 6.757885 5.507759 3.418365 6.215178 5.851445 7.355876 5.738153 4.428668 3.135736 4.817164 2.139183 7.853868 6.628098 2.953350 4.216020 1.095325 3.135558 5.477536 7.814471 7.898555 4.738118 6.290949 6.350255 7.573145 8.944258 7.681665 6.786379 6.418083 7.642688 5.021839 1.764039 1.761278 0.000000 5.819285 5.727532 6.626338 5.659088 6.254216 5.225589 5.550176 7.272801 8.614788 7.458815 4.914604 4.199040 4.428898 2.912614 8.889076 7.909800 2.162430 3.190534 2.977025 1.094991 7.213342 9.399657 8.876230 6.659155 8.341056 6.742083 8.855149 9.935529 8.314293 8.228260 7.247324 8.844505 3.392165 3.912175 2.298105 3.379492 0.000000 6.602129 6.333366 6.040627 4.611536 6.216823 5.856084 4.830750 7.293674 8.607816 7.246400 4.882046 4.555734 3.998242 3.445074 9.098725 7.361608 2.147896 2.597083 4.013145 1.091174 7.478858 9.400781 8.671118 6.482296 8.201925 6.520407 9.256867 10.105608 8.530210 7.560169 6.576355 8.296333 2.333859 5.060849 3.705099 4.159142 1.767613 0.000000 6.069088 5.354180 6.756750 5.695120 6.242493 5.170943 5.632265 7.039023 8.494102 6.862044 4.913289 4.143790 4.490175 2.829986 9.049288 7.246259 2.160313 3.271083 2.835527 1.093947 7.023993 9.146584 8.740359 5.929250 7.672293 6.784209 9.036704 10.114430 8.643985 7.346641 6.678494 8.274094 3.527674 3.916228 2.612265 2.647834 1.761736 1.769647 0.000000 C13H19N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 262.15679999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;5;6;7;1;2;3;4;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nO0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.3546,-2.5123,-1.3374;.1101,-2.9603,.7289;-.9114,2.8465,-.799;.9514,3.7381,-.1567;-1.2777,.2429,-.4238;.1421,-2.2303,-.2539;.2731,2.7415,-.4287;-2.2424,-.5879,.3393;-3.6474,-.2537,-.1758;-2.07,-.3787,1.857;.0752,.2455,-.3035;.8463,-.9386,-.1411;.8658,1.4378,-.3147;2.2251,-.9986,.0213;-3.8692,-.6608,-1.6338;-2.2564,1.0626,2.3354;2.9514,.2207,.0308;2.2577,1.398,-.1463;2.9664,-2.3012,.146;4.4476,.2344,.2045;-2.0776,-1.6425,.1228;-4.3631,-.7746,.4678;-3.8394,.8182,-.0535;-1.0726,-.7314,2.1407;-2.7834,-1.0397,2.361;-1.6409,1.1668,-.6275;-3.6996,-1.7335,-1.7717;-4.8934,-.4385,-1.9471;-3.1918,-.1276,-2.3065;-2.0724,1.1317,3.4113;-1.5602,1.745,1.8383;-3.2704,1.427,2.1504;2.7937,2.337,-.1585;2.3993,-3.1613,-.2054;3.8984,-2.2603,-.4196;3.2284,-2.4795,1.1945;4.9545,-.2319,-.6467;4.8135,1.2586,.2931;4.7499,-.3145,1.1012; 0.4139594 0.3115247 0.2145990 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 951 RedAO= T EigKep= 1.17D-06 NBF= 951 NBsUse= 946 1.00D-06 EigRej= 5.80D-07 NBFU= 946 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1068 1068 1068 1068 1068 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -972.133427381083 -972.192107366974 -0.058679985892 -972.191814848894 0.000292518081 -972.192490304650 -0.000675455757 -972.192514332436 -0.000024027785 -972.192516609927 -0.000002277491 -972.192516953523 -0.000000343596 -972.192517055502 -0.000000101979 -972.192517071320 -0.000000015818 -972.192517071710 -0.000000000390 -972.192517071838 -0.000000000128 -972.192517071866 -0.000000000028 -972.192517072 12 9.678769271505e+02 -5.662769771390e+03 2.025037468292e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322308226 LenY= 11321160114 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT12605.900S 2023-02-24T21:46:52.000 -19.18526 -19.18466 -19.16654 -19.16310 -14.57209 -14.55896 -14.34119 -10.26726 -10.24490 -10.24314 -10.22532 -10.21108 -10.19942 -10.19857 -10.17473 -10.16716 -10.16477 -10.16401 -10.15173 -10.15115 -1.25646 -1.23321 -1.08215 -1.05747 -0.96685 -0.89720 -0.84896 -0.82123 -0.79285 -0.75525 -0.75090 -0.72890 -0.70297 -0.67819 -0.66335 -0.62372 -0.61029 -0.60704 -0.58591 -0.57516 -0.55270 -0.54604 -0.54374 -0.54036 -0.52772 -0.51738 -0.50407 -0.47436 -0.46314 -0.45131 -0.44789 -0.43870 -0.41978 -0.41239 -0.40867 -0.40704 -0.39939 -0.39304 -0.38313 -0.37922 -0.37449 -0.36204 -0.34988 -0.34670 -0.34272 -0.33956 -0.33737 -0.33521 -0.33155 -0.32841 -0.31880 -0.30953 -0.30192 -0.28026 -0.22893 -0.10829 -0.10425 -0.02548 -0.01479 0.00224 0.01309 0.01921 0.02268 0.02988 0.03313 0.04218 0.04339 0.04926 0.05191 0.05719 0.05785 0.06347 0.06707 0.07233 0.07842 0.08227 0.08437 0.09035 0.09418 0.09572 0.10202 0.10530 0.10644 0.11017 0.11452 0.11835 0.12307 0.12432 0.13006 0.13485 0.13640 0.13961 0.14239 0.14360 0.14636 0.15514 0.15540 0.15953 0.16201 0.16778 0.17515 0.17682 0.18010 0.18193 0.18379 0.18962 0.19084 0.19369 0.19681 0.19847 0.20572 0.20823 0.20859 0.21114 0.21466 0.21857 0.22097 0.22281 0.22505 0.22603 0.22923 0.23549 0.23880 0.24024 0.24270 0.24591 0.24761 0.25008 0.25318 0.25507 0.25989 0.26054 0.26247 0.26721 0.26840 0.27339 0.27633 0.28232 0.28305 0.28656 0.29082 0.29617 0.29707 0.30514 0.30794 0.31102 0.31702 0.31844 0.32235 0.32354 0.33228 0.33496 0.33845 0.34209 0.34246 0.34623 0.35032 0.35293 0.35711 0.36349 0.36811 0.36903 0.37487 0.37710 0.38006 0.38379 0.38662 0.39194 0.39913 0.39983 0.40287 0.40894 0.40986 0.41563 0.42038 0.42695 0.43158 0.43784 0.43965 0.44465 0.44486 0.44754 0.45335 0.45764 0.45989 0.46519 0.47264 0.48155 0.48459 0.48627 0.49110 0.49907 0.50142 0.50734 0.51134 0.51905 0.52119 0.52274 0.52557 0.53733 0.54222 0.55306 0.55497 0.55940 0.56374 0.57070 0.57467 0.58085 0.58863 0.59312 0.59600 0.59944 0.60514 0.60697 0.61022 0.61730 0.62154 0.62512 0.62704 0.63138 0.63467 0.64121 0.64382 0.64871 0.65007 0.65469 0.65814 0.66054 0.66361 0.66995 0.67680 0.67951 0.68402 0.68899 0.69108 0.69567 0.69956 0.70812 0.71184 0.71547 0.72070 0.72521 0.73178 0.73549 0.73906 0.74421 0.75139 0.75483 0.75976 0.76679 0.76955 0.77305 0.78099 0.78189 0.79512 0.79764 0.80260 0.80656 0.81062 0.82033 0.82851 0.83228 0.83851 0.84001 0.85322 0.85768 0.86266 0.87259 0.87584 0.88342 0.88969 0.89807 0.90114 0.90658 0.91490 0.92044 0.92562 0.93197 0.94005 0.94505 0.95011 0.95534 0.95780 0.96457 0.98617 0.99323 0.99497 1.00461 1.00973 1.01624 1.02439 1.02874 1.03411 1.03602 1.04271 1.04883 1.05893 1.06019 1.06866 1.07388 1.07980 1.08836 1.08877 1.09144 1.10371 1.11059 1.11512 1.11741 1.11882 1.12337 1.12622 1.12679 1.13444 1.13989 1.14551 1.14899 1.14988 1.16200 1.16667 1.17275 1.17536 1.17704 1.18503 1.18894 1.19389 1.19985 1.20070 1.20324 1.20981 1.21472 1.21953 1.22056 1.23325 1.23359 1.23761 1.24428 1.24677 1.25358 1.25771 1.26650 1.26849 1.27516 1.27618 1.28594 1.28945 1.29494 1.30189 1.30893 1.31567 1.31974 1.32406 1.32699 1.33067 1.34090 1.34343 1.35503 1.35815 1.35928 1.36181 1.37019 1.37510 1.38313 1.38603 1.39382 1.39509 1.40651 1.41240 1.41738 1.42118 1.43557 1.44333 1.44627 1.45403 1.45702 1.45937 1.46521 1.47840 1.47998 1.48587 1.48736 1.49217 1.49609 1.50022 1.50319 1.51125 1.51628 1.52084 1.52340 1.54188 1.54463 1.55235 1.55967 1.56288 1.57350 1.57378 1.57832 1.58553 1.58789 1.59604 1.60205 1.61204 1.61613 1.62606 1.62875 1.63812 1.65084 1.66139 1.66303 1.66606 1.67352 1.67833 1.68345 1.69519 1.70061 1.71237 1.72214 1.73100 1.73740 1.75334 1.75785 1.76990 1.77389 1.77932 1.79966 1.80253 1.81982 1.82628 1.84231 1.85123 1.85810 1.87305 1.87512 1.89019 1.90487 1.90736 1.92226 1.93036 1.93363 1.94704 1.96132 1.96396 1.97786 1.99414 2.00327 2.01109 2.02249 2.03177 2.05146 2.05253 2.07463 2.07740 2.08411 2.09176 2.10418 2.10703 2.12210 2.13533 2.14429 2.15215 2.16266 2.16534 2.18459 2.18835 2.19056 2.20488 2.21460 2.23169 2.24347 2.24736 2.26380 2.27490 2.28922 2.29700 2.30130 2.32716 2.34317 2.35122 2.35783 2.37139 2.38448 2.38935 2.39869 2.41684 2.42216 2.43487 2.46006 2.46671 2.48035 2.48844 2.49615 2.52853 2.53507 2.54580 2.55946 2.56624 2.59634 2.62503 2.64063 2.65281 2.65533 2.67138 2.68530 2.68905 2.70143 2.71332 2.72864 2.73745 2.75724 2.76731 2.77056 2.78111 2.79673 2.80356 2.82830 2.83672 2.84647 2.85968 2.86953 2.87452 2.87837 2.89362 2.89807 2.90889 2.91397 2.92202 2.92484 2.93350 2.94564 2.95057 2.95603 2.97778 2.98107 2.98826 2.99489 3.00330 3.00847 3.00885 3.01985 3.03825 3.04047 3.05113 3.06372 3.06902 3.08574 3.09064 3.09968 3.11250 3.12418 3.14108 3.14263 3.15129 3.15478 3.17535 3.18128 3.19618 3.19933 3.20527 3.21473 3.21924 3.22318 3.22567 3.24076 3.24173 3.25130 3.27016 3.27443 3.28111 3.28706 3.29700 3.29879 3.30236 3.31099 3.31493 3.32023 3.33198 3.34675 3.35553 3.35994 3.36692 3.38066 3.38096 3.38890 3.40263 3.40949 3.41561 3.41793 3.42656 3.43365 3.44295 3.45858 3.46111 3.46876 3.48386 3.48866 3.50037 3.50389 3.51228 3.52924 3.53228 3.54643 3.55256 3.55694 3.56370 3.57387 3.58994 3.59415 3.61536 3.61665 3.62502 3.63059 3.64508 3.65355 3.65980 3.66672 3.67921 3.69862 3.70680 3.71303 3.73130 3.73505 3.74650 3.75282 3.77378 3.78540 3.78815 3.80387 3.82749 3.84485 3.85550 3.87248 3.88278 3.89289 3.90440 3.90452 3.91419 3.91968 3.93270 3.93909 3.94958 3.95203 3.96316 3.97049 3.98245 3.99624 4.01972 4.03632 4.04782 4.05431 4.06956 4.08113 4.09029 4.09920 4.11809 4.12873 4.15040 4.16252 4.17813 4.18512 4.20270 4.21013 4.21730 4.23860 4.24718 4.25681 4.26648 4.28642 4.29733 4.30480 4.31572 4.32766 4.33336 4.34666 4.34699 4.36307 4.36475 4.36691 4.37180 4.37635 4.38261 4.39200 4.39686 4.40009 4.41133 4.42501 4.44328 4.44538 4.45710 4.46259 4.47607 4.47861 4.49193 4.49411 4.50015 4.50290 4.51275 4.53306 4.54032 4.55102 4.56197 4.57555 4.57700 4.59718 4.59898 4.61115 4.61446 4.63680 4.64040 4.64651 4.66020 4.66627 4.68796 4.69830 4.70609 4.71494 4.73026 4.74619 4.75535 4.76894 4.78526 4.78551 4.79241 4.81010 4.81776 4.82996 4.84873 4.87292 4.88157 4.90692 4.91556 4.93891 4.95429 4.97683 5.01429 5.02934 5.04151 5.04529 5.05242 5.06181 5.08813 5.09199 5.10213 5.10968 5.13021 5.14453 5.16090 5.18984 5.20697 5.23048 5.26331 5.28396 5.32284 5.34433 5.38198 5.39079 5.40068 5.43826 5.46172 5.47079 5.47581 5.49811 5.51385 5.52654 5.55510 5.58858 5.59391 5.61034 5.63278 5.63929 5.65774 5.68012 5.70066 5.71340 5.74140 5.76304 5.77388 5.78357 5.79076 5.80461 5.81639 5.82379 5.82959 5.83739 5.84337 5.87010 5.87148 5.88214 5.90159 5.91014 5.95006 6.02517 6.20460 6.23575 6.25830 6.28961 6.33554 6.36465 6.37975 6.44896 6.48349 6.52074 7.02373 7.06844 7.12032 7.14025 7.14375 7.16395 7.18424 7.20224 7.22238 7.22818 7.24050 7.24773 7.27487 7.31506 7.32762 7.33857 7.34634 7.35232 7.37754 7.38854 7.41110 7.43956 7.44556 7.47341 7.49482 7.52083 7.55851 7.56690 7.57767 7.59091 7.63900 7.66298 7.67581 7.68489 7.71731 7.74108 7.74912 7.78263 7.79795 7.80876 7.82884 7.86419 7.89000 7.90489 7.94137 7.96486 7.99951 8.01531 8.06683 8.08072 8.09238 8.09877 8.10717 8.12590 8.15277 8.20853 8.21339 8.28851 8.29831 8.32666 8.34579 8.34957 8.39867 8.43171 8.45463 8.49661 8.56122 8.66172 8.76363 8.77803 9.32259 10.35997 10.37965 10.38321 10.44213 10.48446 10.69986 10.76630 10.81934 10.89405 11.15841 11.16647 11.21348 11.28061 11.29764 11.48416 14.30793 14.32887 14.34103 14.35172 14.35496 14.36269 14.36424 14.41969 14.57147 14.58354 14.60939 14.61312 14.65965 14.67257 14.83811 14.85983 15.01756 15.02520 15.43358 15.46716 24.27799 24.30547 24.34086 24.45367 24.45830 24.47926 24.51332 24.53526 24.87579 24.99618 25.24596 25.40442 25.70484 36.09287 36.15948 36.17559 50.32128 50.37216 50.49463 50.50094 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.414907 -0.426298 -0.491968 -0.450869 -0.647490 0.005096 -0.121923 -0.168488 0.002668 -0.072247 0.397349 0.086864 0.551856 0.646455 -0.594025 -0.703729 0.756808 -0.555756 -0.632663 -0.533066 0.176886 0.136686 0.166426 0.162619 0.141514 0.379971 0.162196 0.148676 0.163558 0.146949 0.201257 0.163834 0.171291 0.167184 0.170933 0.189607 0.187226 0.150013 0.179506 -0.00000 3.1953 -2.8075 2.0283 4.7123 -93.4285 -150.9145 -123.7771 -4.5279 -3.0599 0.2183 29.2782 -28.2078 -1.0704 -4.5279 -3.0599 0.2183 42.6300 -62.5894 3.8929 16.4289 -18.1432 4.8259 0.9475 6.8553 7.0173 0.4149 -3664.2828 -2909.6918 -827.0258 -18.2687 1.0413 -53.8575 25.5641 -5.0282 -21.7131 -1029.9441 -809.3806 -565.3788 -12.0978 -15.0720 -5.7436 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GANDULLAS APULGAR 2023-02-24T00:00:00.000 0 Single Point pendimethalin CONF22 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-972.1925171 RMSD=6.456e-09 Dipole=-0.9310159,1.001768,1.251761 Quadrupole=19.8449066,-18.1862704,-1.6586362,-9.2328796,-3.4892642,-3.54916 PG=C01 [X(C13H19N3O4)] 0 0.575426989 2.7392871035 -0.7862562851 0 0.5111346786 2.6993655904 1.3771891783 0 0.3665473888 -2.6087421181 -1.6062477428 0 -1.490546699 -3.4166535537 -0.8473127177 0 1.1877397362 -0.2437444237 -0.7193221568 0 0.214253616 2.25040314 0.2771471631 0 -0.7154351489 -2.4672748478 -1.0059330128 0 2.3762797315 0.2518701195 0.0187415856 0 3.6153760714 -0.0981430752 -0.8138320244 0 2.4100469417 -0.3137874461 1.4525547482 0 -0.1139936247 -0.1233364276 -0.3509041943 0 -0.6566874113 1.0606235929 0.2208065441 0 -1.0729383146 -1.1763445124 -0.4865525005 0 -1.9674369157 1.233569786 0.6487579975 0 3.6699383932 0.6368650259 -2.1545081676 0 2.4411046394 -1.8407656681 1.5437118771 0 -2.864582486 0.1420398512 0.5145349109 0 -2.3986201135 -1.0228559412 -0.0550054734 0 -2.4683632445 2.5375398209 1.2060279128 0 -4.2995360594 0.2545597548 0.9584710067 0 2.3464590702 1.3385608465 0.0849072477 0 4.4942338029 0.1581880781 -0.2141473315 0 3.6545511351 -1.1806945365 -0.9791144853 0 1.5357005384 0.0664183639 1.9918825356 0 3.2868943588 0.1127760848 1.9514934018 0 1.366583365 -1.1210499969 -1.194131793 0 3.6503497308 1.7216562811 -2.0082636413 0 4.5861148609 0.3864290914 -2.6971910441 0 2.8219610385 0.3716762382 -2.7920684607 0 2.4171109348 -2.1586866779 2.5899290471 0 1.5786931364 -2.2915868205 1.0432417074 0 3.3450726136 -2.2590616075 1.0928916132 0 -3.0697971009 -1.861204 -0.1814503652 0 -1.8352833305 3.3885207281 0.9612382836 0 -3.4713998508 2.7471136159 0.8316451978 0 -2.5341732444 2.4731806003 2.2974786387 0 -4.8529442748 0.9755336803 0.3477811956 0 -4.8025524621 -0.7103060154 0.8767993692 0 -4.3704499581 0.5892622172 1.9975409025