Gaussian 16 GINC-GALAPAGAR APULGAR Optimization dinoseb CONF6 octanol EM64L-G16RevC.01 18-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 29 29 63 63 446 (5D, 7F) 6-311+G(d,p) 81 81 C1[X(C10H12N2O5)] C1[X(C10H12N2O5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 228.11739999999986 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;6;7;1;2;3;4;5;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4944,-2.477,-.1688;3.4886,-1.5443,-.1091;1.9953,-3.0584,-.1737;.294,3.6528,.0377;2.3426,3.0565,.0189;2.3362,-1.886,-.1293;1.1592,2.8092,.0098;-2.5065,-.5307,-.1016;-1.0284,-.209,-.0835;-3.2084,.0499,1.1342;-3.129,-.0471,-1.4112;-.0609,-1.2355,-.1192;-.6062,1.1003,-.0454;-4.6306,-.4612,1.3108;1.306,-.8786,-.1022;.7509,1.4211,-.0323;1.7151,.4447,-.0585;-2.6286,-1.6139,-.0591;-3.2166,1.1429,1.0776;-2.6279,-.2068,2.0243;-3.0773,1.0398,-1.5029;-2.6193,-.4793,-2.2733;-4.1783,-.3353,-1.4788;-1.3446,1.8909,-.0267;-5.0797,-.048,2.2149;-5.2775,-.1875,.4763;-4.651,-1.5493,1.4028;2.7662,.6929,-.0466;.268,-3.09,-.1883; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-5096033/Gau-18622.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-5096033/" chk=/home/apulgar/almacen/pesticidas/24_herbicides/dinoseb/gaussian/octanol/CON #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 dinoseb CONF6 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 4 5 6 7 8 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 16 17 12 29 6 6 7 7 15 16 9 10 11 18 12 13 14 19 20 21 22 23 15 16 24 25 26 27 17 17 28 1.3159 0.9784 1.2022 1.2218 1.2088 1.209 1.441 1.4475 1.5128 1.5352 1.5285 1.0909 1.411 1.3761 1.5216 1.0945 1.0932 1.0921 1.0908 1.0903 1.4129 1.3946 1.082 1.0908 1.0907 1.0921 1.3858 1.3725 1.0801 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 2 2 3 4 4 5 9 9 9 10 10 11 8 8 12 8 8 8 14 14 19 8 8 8 21 21 22 1 1 9 9 9 16 10 10 10 25 25 26 6 6 12 7 7 13 15 15 16 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 29 3 15 15 5 16 16 10 11 18 11 18 18 12 13 13 14 19 20 19 20 20 21 22 23 22 23 23 9 15 15 16 24 24 25 26 27 26 27 27 12 17 17 13 17 17 16 28 28 109.5831 122.7368 119.0983 118.1648 123.8963 117.9073 118.1961 110.8966 109.9326 108.6667 112.5675 107.0341 107.5748 120.9878 120.1577 118.8512 113.1898 109.8436 108.8984 109.5399 108.8362 106.2926 111.5628 111.1935 111.1956 107.8073 107.6685 107.2126 117.4839 123.8796 118.6364 121.1764 119.0993 119.7242 110.7192 112.4114 111.2171 107.1517 107.4522 107.6574 120.9858 117.2006 121.8136 119.6957 118.9889 121.3154 118.2048 120.4657 121.3295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 2 2 3 3 4 4 5 5 10 10 11 11 18 18 9 9 9 11 11 11 18 18 18 9 9 9 10 10 10 18 18 18 8 8 13 13 8 8 12 12 8 8 8 19 19 19 20 20 20 1 1 9 9 9 9 24 24 6 6 12 12 7 7 13 13 1 1 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 12 12 15 15 15 15 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 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 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 15 12 17 12 17 13 17 13 17 12 13 12 13 12 13 14 19 20 14 19 20 14 19 20 21 22 23 21 22 23 21 22 23 1 15 1 15 16 24 16 24 25 26 27 25 26 27 25 26 27 6 17 6 17 7 17 7 17 16 28 16 28 15 28 15 28 -179.9354 0.1725 -179.7515 0.2282 0.3267 -179.6936 0.2806 -179.7129 -179.923 0.0835 122.0765 -58.587 -112.7943 66.5422 4.6921 -175.9715 -168.9613 68.2577 -47.769 67.4073 -55.3736 -171.4004 -50.5831 -173.364 70.6092 -64.0734 56.3185 175.71 60.092 -179.5162 -60.1247 177.7632 -61.8449 57.5466 0.0121 179.91 -179.3328 0.5651 -179.8004 0.1196 -0.4498 179.4701 178.2686 -61.9266 58.875 -58.7822 61.0226 -178.1758 57.0413 176.8461 -62.3523 -0.4625 179.5588 179.6466 -0.3322 -179.9136 0.0798 0.167 -179.8397 179.9866 0.043 -0.0339 -179.9775 -179.8409 0.1022 0.1657 -179.8912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 463 A 446 A 708 463 1242.1321301620 29 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= 446 RedAO= T EigKep= 1.22D-06 NBF= 446 NBsUse= 444 1.00D-06 EigRej= 7.93D-07 NBFU= 444 Berny optimization. local minimum Step number 25 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00255 0.00299 0.00429 0.00452 0.00611 0.00864 0.01681 0.01788 0.01846 0.01967 0.02237 0.02302 0.02324 0.02383 0.02550 0.03580 0.03880 0.04397 0.04828 0.05093 0.05442 0.05552 0.05651 0.05673 0.06038 0.08594 0.11189 0.11376 0.12306 0.15662 0.15889 0.15985 0.15995 0.16017 0.16042 0.16056 0.16457 0.17082 0.19034 0.19617 0.23573 0.24056 0.24812 0.24883 0.24963 0.25232 0.25542 0.26263 0.26635 0.28666 0.29226 0.30243 0.31148 0.31967 0.33635 0.34365 0.34556 0.34618 0.34691 0.34722 0.34763 0.34781 0.34819 0.35516 0.36045 0.36641 0.37343 0.40765 0.40965 0.42935 0.47417 0.48343 0.49398 0.52995 0.58877 0.63499 0.86040 0.95361 1.00513 1.05199 1.07007 -4.57755159e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 2.51222 1.85742 2.30909 2.35318 2.32368 2.32288 2.74169 2.76183 2.87056 2.92877 2.89796 2.06809 2.68426 2.60958 2.89087 2.07248 2.06814 2.06799 2.06677 2.06296 2.68400 2.65078 2.04161 2.06774 2.06582 2.06980 2.63201 2.60289 2.04051 1.90158 2.13310 2.08459 2.06549 2.15287 2.06180 2.06851 1.90387 1.97200 1.86770 1.95967 1.87407 1.88156 2.07633 2.13854 2.06772 1.98694 1.88992 1.89829 1.92020 1.90248 1.86180 1.95343 1.94184 1.92269 1.88931 1.87574 1.87796 2.04592 2.15748 2.07978 2.11103 2.10069 2.07146 1.92813 1.95612 1.93714 1.87563 1.87992 1.88397 2.11361 2.04739 2.12219 2.08107 2.07303 2.12907 2.05653 2.10340 2.12324 3.12426 -0.01813 -3.12753 0.01395 0.01556 -3.12614 -0.00012 3.13691 3.14078 -0.00538 1.40936 -1.69452 -2.68114 0.49816 -0.61294 2.56637 -2.99028 1.15141 -0.86541 1.09311 -1.04838 -3.06521 -0.97206 -3.11355 1.15281 -1.24475 0.87149 2.95263 0.91757 3.03381 -1.16824 2.97831 -1.18863 0.89250 0.02687 -3.11396 3.13229 -0.00854 3.10548 -0.03760 0.00143 3.14153 3.06412 -1.12795 0.98001 -1.09427 0.99685 3.10481 0.94157 3.03268 -1.14254 0.01136 -3.13012 -3.13105 0.01066 3.14104 0.00416 0.00092 -3.13596 3.13652 -0.00216 -0.00518 3.13932 -3.13915 -0.00051 -0.00225 3.13639 0.00000 0.00001 0.00002 -0.00000 0.00003 0.00002 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -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 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00004 -0.00002 -0.00002 -0.00006 -0.00001 -0.00001 0.00003 -0.00005 -0.00001 0.00004 -0.00000 -0.00002 -0.00005 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00001 -0.00005 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00003 -0.00001 -0.00008 -0.00006 0.00003 0.00004 -0.00002 0.00000 0.00002 -0.00007 0.00002 0.00005 -0.00002 -0.00001 0.00004 0.00007 -0.00006 -0.00001 0.00004 -0.00002 -0.00004 -0.00001 0.00000 0.00003 -0.00003 -0.00000 0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00003 0.00003 0.00000 -0.00006 0.00006 -0.00001 0.00001 0.00002 -0.00004 -0.00001 0.00002 0.00001 0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00004 0.00057 0.00061 -0.00054 -0.00057 -0.00052 -0.00055 -0.00037 -0.00036 -0.00033 -0.00031 0.00017 0.00025 0.00011 0.00019 0.00020 0.00028 -0.00027 -0.00027 -0.00028 -0.00023 -0.00023 -0.00023 -0.00026 -0.00026 -0.00026 -0.00003 -0.00004 -0.00005 -0.00012 -0.00014 -0.00015 -0.00012 -0.00014 -0.00015 0.00023 0.00019 0.00015 0.00011 -0.00013 -0.00008 -0.00006 -0.00001 0.00037 0.00032 0.00036 0.00036 0.00031 0.00035 0.00039 0.00034 0.00039 -0.00017 -0.00014 -0.00013 -0.00010 -0.00001 -0.00002 -0.00005 -0.00007 0.00005 -0.00002 0.00002 -0.00005 0.00002 0.00010 0.00004 0.00011 0.00000 0.00004 0.00003 0.00002 0.00003 0.00003 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00003 0.00000 0.00003 0.00003 -0.00004 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00004 -0.00003 0.00001 0.00003 0.00001 -0.00005 0.00005 -0.00001 -0.00003 0.00001 0.00003 0.00003 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00005 -0.00004 -0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00004 0.00004 -0.00001 -0.00002 0.00004 -0.00005 0.00003 0.00002 0.00010 0.00017 -0.00012 -0.00016 -0.00014 -0.00018 -0.00024 -0.00027 -0.00023 -0.00026 -0.00002 -0.00001 -0.00002 -0.00002 -0.00005 -0.00004 0.00011 0.00009 0.00009 0.00014 0.00012 0.00012 0.00010 0.00008 0.00008 0.00011 0.00012 0.00013 0.00011 0.00011 0.00013 0.00016 0.00017 0.00018 -0.00001 -0.00007 -0.00001 -0.00007 0.00003 0.00003 0.00003 0.00004 -0.00009 -0.00006 -0.00008 -0.00008 -0.00005 -0.00008 -0.00009 -0.00006 -0.00009 -0.00003 0.00001 0.00003 0.00008 -0.00003 0.00001 -0.00003 0.00000 0.00000 0.00004 -0.00004 -0.00001 0.00003 -0.00000 -0.00000 -0.00004 0.00004 0.00002 0.00001 -0.00004 0.00002 0.00002 0.00004 -0.00003 -0.00003 0.00002 -0.00000 -0.00001 -0.00004 -0.00001 -0.00002 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00003 -0.00002 -0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00000 -0.00005 -0.00003 -0.00001 0.00005 -0.00001 0.00001 -0.00000 -0.00006 -0.00002 0.00002 -0.00001 0.00002 0.00005 0.00002 -0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00003 -0.00004 0.00005 -0.00001 0.00067 0.00078 -0.00065 -0.00073 -0.00065 -0.00073 -0.00061 -0.00063 -0.00056 -0.00058 0.00015 0.00024 0.00008 0.00017 0.00015 0.00023 -0.00017 -0.00018 -0.00019 -0.00009 -0.00011 -0.00011 -0.00016 -0.00018 -0.00018 0.00008 0.00007 0.00007 -0.00002 -0.00003 -0.00003 0.00004 0.00003 0.00003 0.00022 0.00012 0.00014 0.00004 -0.00011 -0.00005 -0.00002 0.00003 0.00028 0.00026 0.00028 0.00028 0.00026 0.00028 0.00030 0.00028 0.00030 -0.00021 -0.00012 -0.00010 -0.00001 -0.00003 -0.00001 -0.00009 -0.00007 0.00006 0.00002 -0.00002 -0.00006 0.00006 0.00009 0.00004 0.00007 2.51226 1.85744 2.30910 2.35314 2.32369 2.32290 2.74173 2.76180 2.87053 2.92879 2.89796 2.06808 2.68422 2.60956 2.89085 2.07247 2.06814 2.06799 2.06677 2.06294 2.68399 2.65075 2.04159 2.06774 2.06581 2.06979 2.63198 2.60289 2.04051 1.90153 2.13307 2.08458 2.06554 2.15286 2.06181 2.06851 1.90381 1.97198 1.86772 1.95967 1.87409 1.88161 2.07635 2.13853 2.06770 1.98695 1.88990 1.89828 1.92022 1.90247 1.86182 1.95340 1.94184 1.92270 1.88931 1.87576 1.87796 2.04591 2.15748 2.07980 2.11102 2.10068 2.07148 1.92812 1.95612 1.93715 1.87562 1.87993 1.88398 2.11361 2.04737 2.12220 2.08106 2.07301 2.12910 2.05650 2.10345 2.12323 3.12493 -0.01735 -3.12819 0.01322 0.01490 -3.12688 -0.00073 3.13628 3.14022 -0.00596 1.40952 -1.69428 -2.68106 0.49833 -0.61279 2.56660 -2.99045 1.15123 -0.86560 1.09301 -1.04849 -3.06532 -0.97223 -3.11373 1.15263 -1.24467 0.87156 2.95270 0.91756 3.03378 -1.16826 2.97835 -1.18861 0.89253 0.02709 -3.11385 3.13243 -0.00851 3.10538 -0.03765 0.00140 3.14156 3.06440 -1.12769 0.98029 -1.09399 0.99710 3.10508 0.94187 3.03296 -1.14224 0.01115 -3.13024 -3.13114 0.01064 3.14101 0.00415 0.00083 -3.13603 3.13657 -0.00214 -0.00521 3.13926 -3.13910 -0.00041 -0.00222 3.13646 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.001740 0.000294 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.259758e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 1 1 2 3 4 5 6 7 8 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 16 17 12 29 6 6 7 7 15 16 9 10 11 18 12 13 14 19 20 21 22 23 15 16 24 25 26 27 17 17 28 1.3294 0.9829 1.2219 1.2452 1.2296 1.2292 1.4508 1.4615 1.519 1.5498 1.5335 1.0944 1.4204 1.3809 1.5298 1.0967 1.0944 1.0943 1.0937 1.0917 1.4203 1.4027 1.0804 1.0942 1.0932 1.0953 1.3928 1.3774 1.0798 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 2 2 3 4 4 5 9 9 9 10 10 11 8 8 12 8 8 8 14 14 19 8 8 8 21 21 22 1 1 9 9 9 16 10 10 10 25 25 26 6 6 12 7 7 13 15 15 16 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 29 3 15 15 5 16 16 10 11 18 11 18 18 12 13 13 14 19 20 19 20 20 21 22 23 22 23 23 9 15 15 16 24 24 25 26 27 26 27 27 12 17 17 13 17 17 16 28 28 108.9526 122.2176 119.4384 118.344 123.3504 118.1325 118.517 109.0838 112.9872 107.0116 112.2811 107.3762 107.8055 118.965 122.5294 118.4714 113.8435 108.2844 108.7643 110.0194 109.0043 106.6733 111.9232 111.2591 110.1622 108.2493 107.4719 107.5995 117.2226 123.6146 119.1627 120.953 120.3609 118.686 110.4738 112.0773 110.9902 107.4659 107.7116 107.9435 121.1008 117.3067 121.5926 119.2367 118.7758 121.9869 117.8307 120.5162 121.6529 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 2 2 3 3 4 4 5 5 10 10 11 11 18 18 9 9 9 11 11 11 18 18 18 9 9 9 10 10 10 18 18 18 8 8 13 13 8 8 12 12 8 8 8 19 19 19 20 20 20 1 1 9 9 9 9 24 24 6 6 12 12 7 7 13 1 1 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 12 12 15 15 15 15 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 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 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 9 15 12 17 12 17 13 17 13 17 12 13 12 13 12 13 14 19 20 14 19 20 14 19 20 21 22 23 21 22 23 21 22 23 1 15 1 15 16 24 16 24 25 26 27 25 26 27 25 26 27 6 17 6 17 7 17 7 17 16 28 16 28 15 28 15 179.007 -1.0388 -179.1943 0.7995 0.8913 -179.1149 -0.0069 179.7317 179.9532 -0.3082 80.7505 -97.0887 -153.6182 28.5427 -35.1188 147.0421 -171.3305 65.9712 -49.5843 62.6304 -60.0679 -175.6234 -55.6951 -178.3934 66.0511 -71.3188 49.9327 169.173 52.5731 173.8246 -66.9351 170.6447 -68.1037 51.1366 1.5393 -178.417 179.4668 -0.4895 177.9311 -2.1543 0.0818 179.9964 175.5609 -64.6269 56.1502 -62.697 57.1153 177.8923 53.9478 173.76 -65.463 0.651 -179.3426 -179.3957 0.6107 179.9684 0.2385 0.0525 -179.6774 179.7092 -0.124 -0.297 179.8698 -179.8602 -0.029 -0.1292 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0284850647 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 0 228.11739999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;6;7;1;2;3;4;5;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4944,-2.477,-.1688;3.4886,-1.5443,-.1091;1.9953,-3.0584,-.1737;.294,3.6528,.0377;2.3425,3.0565,.0189;2.3362,-1.8859,-.1293;1.1592,2.8092,.0098;-2.5065,-.5307,-.1016;-1.0284,-.209,-.0835;-3.2084,.0499,1.1342;-3.129,-.0471,-1.4112;-.0609,-1.2355,-.1192;-.6062,1.1003,-.0454;-4.6306,-.4612,1.3108;1.306,-.8786,-.1022;.7509,1.4211,-.0323;1.7151,.4447,-.0585;-2.6286,-1.6139,-.0591;-3.2166,1.1429,1.0775;-2.6279,-.2068,2.0243;-3.0773,1.0398,-1.5029;-2.6193,-.4793,-2.2733;-4.1783,-.3353,-1.4788;-1.3446,1.8909,-.0268;-5.0797,-.048,2.2149;-5.2775,-.1875,.4763;-4.651,-1.5493,1.4028;2.7662,.6929,-.0466;.268,-3.09,-.1883; 0.000000 4.091152 0.000000 2.556630 2.127572 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3.054240 2.586222 3.767887 0.000000 3.596603 6.566941 5.688144 5.558997 6.509716 5.579648 5.504927 2.175254 2.720199 3.498277 1.090806 3.428938 3.392812 4.109930 4.503545 4.471278 4.954414 2.488067 3.770477 4.306293 1.763817 0.000000 4.458088 7.881570 6.872537 6.181153 7.501309 6.831117 6.371293 2.174870 3.447491 2.813706 1.090262 4.428536 4.108003 2.828871 5.680541 5.429097 6.112108 2.460143 3.105679 3.833060 1.761818 1.755670 0.000000 4.452189 5.930186 5.972588 2.406936 3.867275 5.274766 2.667135 2.686928 2.124303 2.865418 2.976029 3.380970 1.081989 4.256674 3.834308 2.147544 3.384381 3.732747 2.298535 3.202197 2.430099 3.505683 3.885189 0.000000 5.710274 9.003055 8.051249 6.878361 8.339647 7.991754 7.207580 3.495814 4.660692 2.163181 4.117455 5.660937 5.141951 1.090788 6.843685 6.419050 7.181898 3.692021 2.486549 2.464240 4.360595 5.136490 3.812972 4.768131 0.000000 5.341914 8.889738 7.845840 6.780983 8.294462 7.824260 7.115402 2.851383 4.285922 2.184102 2.863266 5.354014 4.873569 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2.936178 4.139074 4.934877 4.184608 5.053416 2.541950 3.755598 4.322588 1.772941 0.000000 4.749674 8.152160 7.203699 5.983306 7.468462 7.096258 6.275784 2.167382 3.476490 2.862253 1.091672 4.617509 4.019273 2.841317 5.867962 5.405241 6.210606 2.415257 3.226683 3.852953 1.762577 1.763493 0.000000 4.483405 5.971628 6.018246 2.397333 3.876848 5.300807 2.655423 2.766183 2.140640 3.566181 2.608413 3.396730 1.080374 4.825346 3.850681 2.142370 3.391923 3.698083 3.199703 4.100785 2.229272 2.611881 3.674876 0.000000 4.867382 8.467325 7.172099 7.747198 8.833099 7.365336 7.779499 3.521988 4.658949 2.169905 4.123243 5.218715 5.540401 1.094202 6.471957 6.715327 7.140897 3.744544 2.525531 2.453750 4.248273 5.175869 3.873679 5.563991 0.000000 5.068149 8.749595 7.578380 7.128736 8.511986 7.639546 7.351295 2.897473 4.308058 2.189155 2.854484 5.221271 5.048108 1.093185 6.543855 6.393728 7.058195 3.184719 2.513733 3.075295 3.001484 3.888802 2.328826 4.828622 1.763622 0.000000 4.046486 8.048430 6.539477 7.764639 8.785719 6.861608 7.717559 2.817055 4.160882 2.177220 3.454525 4.624416 5.280362 1.095293 6.017894 6.514867 6.850650 2.550998 3.080976 2.535584 4.020317 4.330607 3.037611 5.410915 1.768095 1.769882 0.000000 4.570847 2.378521 3.870503 3.892718 2.425516 2.631273 2.672189 5.440805 3.922468 6.096067 6.231285 3.433637 3.415845 7.601100 2.152483 2.150379 1.079792 5.853310 6.026381 5.792421 6.306892 6.050114 7.270697 4.285936 8.146674 8.120027 7.900890 0.000000 0.982907 3.594749 1.729138 6.784070 6.528420 2.396886 5.990164 3.748192 3.176552 4.146694 5.170250 1.892674 4.298382 5.123570 2.448133 4.546183 3.832367 3.340172 4.872166 3.456494 5.844440 5.340371 5.717969 5.263726 5.637432 5.985977 4.849056 4.546411 0.000000 C10H12N2O5 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 0 228.11739999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;6;7;1;2;3;4;5;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9966,-2.1761,.3469;-3.0937,-2.3632,-.1793;-1.24,-3.43,.1243;-1.3809,3.5608,-.0969;-3.2095,2.4243,-.3197;-1.8839,-2.3723,-.0074;-1.9934,2.4961,-.1555;2.4201,.196,.45;.9095,.1695,.2925;3.078,-.0388,-.9334;2.9293,1.4744,1.1267;.2462,-1.085,.2304;.1561,1.3196,.1631;4.5929,-.2425,-.8711;-1.1622,-1.115,.049;-1.2326,1.2552,-.0237;-1.9062,.0552,-.0818;2.6903,-.6509,1.0884;2.8404,.8167,-1.5771;2.6191,-.9176,-1.397;2.8419,2.3463,.4711;2.378,1.6821,2.0481;3.9833,1.3666,1.3899;.6292,2.29,.2057;4.9882,-.4807,-1.8633;5.1134,.651,-.5165;4.8503,-1.0707,-.2022;-2.9761,.012,-.2211;.4167,-2.9686,.3032; 0.5050718 0.3838003 0.2300176 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= 462 462 462 462 462 MxSgAt= 29 MxSgA2= 29. 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= 446 RedAO= T EigKep= 1.26D-06 NBF= 446 NBsUse= 444 1.00D-06 EigRej= 8.67D-07 NBFU= 444 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= 462 462 462 462 462 MxSgAt= 29 MxSgA2= 29. 1 2.16781105e+00 -1.11029892e+00 1.55790168e-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 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.007014353 -0.012269786 -0.000165297 0.030762459 0.007766716 0.000560366 -0.007116638 -0.030675885 -0.001299182 -0.021946578 0.022723758 0.000571468 0.030192965 0.007746865 0.000083212 -0.013465803 0.014726577 0.000135878 -0.004895546 -0.018126602 -0.000120353 -0.000273527 -0.002775983 -0.000072248 -0.002211133 -0.000068565 0.000112519 -0.000440599 0.001935405 0.003029143 -0.003027108 0.000877137 -0.004614240 -0.000258581 0.007442801 0.000382177 -0.004555894 0.003760209 0.000285311 -0.003544987 -0.000542378 0.000865357 -0.001157319 0.002748650 0.000110073 -0.002428106 -0.005622182 -0.000414599 0.005789815 0.001450746 0.000097954 0.001514267 -0.000686330 0.000083584 0.000194130 0.001098213 -0.000459721 0.001314467 -0.000546515 0.001048127 0.000379878 0.001884028 0.000364401 0.001519792 -0.000855409 -0.001356856 -0.001535050 -0.000553213 0.000233897 0.001545684 0.000828437 -0.000109299 -0.000798946 0.000920304 0.002092548 -0.000726331 0.000717048 -0.001448529 0.000251924 -0.002172605 -0.000038424 -0.000299670 -0.000348575 -0.000005835 0.002230788 -0.001382867 0.000048568 0.030762459 0.007736349 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -874.027327845093 -874.027329245987 -0.000001400894 -874.027329253537 -0.000000007550 -874.027329262220 -0.000000008683 -874.027329264897 -0.000000002677 -874.027329265617 -0.000000000720 -874.027329265574 0.000000000043 -874.027329265613 -0.000000000039 -874.027329265627 -0.000000000014 -874.027329266 9 8.707064996019e+02 -4.512011273558e+03 1.532141504270e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324183252 LenY= 11323968420 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) PT30410.600S 2023-05-18T20:50:37.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 O O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.260439 -0.041151 -0.091464 -0.078567 -0.061371 -0.174344 -0.160113 0.700690 1.001116 -0.319425 -0.646998 -0.946889 -0.614438 -0.574759 0.266548 0.062375 -0.195991 0.153386 0.151113 0.159758 0.162513 0.155117 0.154014 0.195366 0.151845 0.139274 0.145994 0.207579 0.359261 -0.00000 -19.18942 -19.18804 -19.18601 -19.17728 -19.17663 -14.58428 -14.57261 -10.29513 -10.26424 -10.25334 -10.22845 -10.21694 -10.21378 -10.18618 -10.16636 -10.15775 -10.15348 -1.26444 -1.25366 -1.11203 -1.08455 -1.07809 -0.92110 -0.85592 -0.84015 -0.78537 -0.74414 -0.72501 -0.71826 -0.66746 -0.63889 -0.61816 -0.59610 -0.58079 -0.56819 -0.56308 -0.55799 -0.55736 -0.54899 -0.53799 -0.51785 -0.47504 -0.46163 -0.45761 -0.45024 -0.43483 -0.42088 -0.40565 -0.39068 -0.38482 -0.38162 -0.36246 -0.35597 -0.34919 -0.34254 -0.33959 -0.33464 -0.33354 -0.33076 -0.32774 -0.31900 -0.29768 -0.26731 -0.12456 -0.11362 -0.03035 -0.00951 0.00184 0.01694 0.01809 0.02756 0.03418 0.04329 0.04802 0.05528 0.05874 0.06151 0.06992 0.07820 0.08063 0.09022 0.09195 0.09398 0.09690 0.10496 0.10855 0.11102 0.11353 0.11828 0.12285 0.13233 0.13498 0.13625 0.14394 0.14867 0.15099 0.15129 0.16209 0.16486 0.16847 0.17754 0.17908 0.18090 0.18397 0.18658 0.19448 0.19741 0.20378 0.20492 0.20902 0.21522 0.21756 0.21946 0.22225 0.22352 0.22727 0.22769 0.23118 0.23986 0.24206 0.24957 0.25255 0.25459 0.25635 0.26100 0.26328 0.27151 0.27855 0.28010 0.28356 0.28515 0.29347 0.29552 0.30014 0.30201 0.31082 0.31393 0.31594 0.31647 0.32585 0.32642 0.33064 0.33739 0.34124 0.34989 0.35579 0.35936 0.37025 0.37229 0.38885 0.40064 0.40388 0.40731 0.41295 0.41965 0.42925 0.44097 0.44418 0.44774 0.46055 0.46693 0.48537 0.49334 0.51346 0.51476 0.52079 0.52927 0.54033 0.54784 0.56223 0.56821 0.57555 0.58642 0.58939 0.59749 0.61275 0.61966 0.62653 0.64082 0.65369 0.65506 0.66400 0.66890 0.67962 0.68102 0.68529 0.69585 0.69781 0.70961 0.71592 0.72425 0.73110 0.73441 0.74607 0.75471 0.75884 0.77058 0.78783 0.79870 0.80608 0.81836 0.83378 0.85308 0.86876 0.87352 0.89285 0.92055 0.93059 0.93311 0.94178 0.94931 0.95135 0.96243 0.98659 0.99382 1.00107 1.01357 1.02405 1.02834 1.04546 1.05090 1.05236 1.05720 1.09145 1.09414 1.10223 1.12460 1.14303 1.14715 1.15732 1.16481 1.17449 1.18370 1.19067 1.20276 1.21439 1.21937 1.23993 1.25460 1.26714 1.26907 1.27834 1.29879 1.31218 1.35455 1.37317 1.38456 1.39995 1.41778 1.42890 1.43658 1.45951 1.47352 1.47664 1.49668 1.49977 1.52791 1.53364 1.54197 1.55269 1.55679 1.56803 1.57057 1.58712 1.59462 1.60350 1.61260 1.62484 1.63835 1.65785 1.66775 1.67516 1.68335 1.68916 1.69528 1.71376 1.71876 1.72443 1.74980 1.75259 1.77277 1.78491 1.80697 1.83880 1.84475 1.85401 1.86123 1.87221 1.88179 1.89278 1.90262 1.92483 1.93686 1.95512 1.97058 1.98873 1.99614 2.02445 2.03118 2.05586 2.07744 2.09767 2.10884 2.12346 2.14766 2.16812 2.17433 2.18006 2.21703 2.23644 2.25327 2.25988 2.27197 2.27483 2.28877 2.30983 2.34052 2.37143 2.38618 2.39907 2.43185 2.46046 2.46712 2.47713 2.49465 2.49806 2.53349 2.53754 2.57883 2.58738 2.60089 2.60530 2.61207 2.63241 2.63605 2.65685 2.66635 2.68139 2.68953 2.71285 2.71503 2.72992 2.73794 2.75108 2.76260 2.76633 2.78013 2.79140 2.79531 2.80360 2.81943 2.82777 2.84331 2.86183 2.87245 2.88622 2.89884 2.91312 2.93128 2.94797 2.97294 3.00075 3.03733 3.05629 3.08598 3.08999 3.09638 3.10085 3.11575 3.14767 3.18501 3.19174 3.22806 3.24617 3.26553 3.29686 3.32588 3.33456 3.34810 3.37852 3.42560 3.45130 3.50219 3.53073 3.55126 3.58516 3.66381 3.69609 3.71740 3.76268 3.77348 3.79246 3.79531 3.80393 3.81472 3.82351 3.82639 3.84363 3.85783 3.89501 3.92357 4.04753 4.14178 4.16739 4.20117 4.33314 4.40756 4.50004 4.53603 4.69916 4.74667 4.82250 4.96075 4.97579 4.98610 4.99979 5.01385 5.10157 5.11742 5.16199 5.18701 5.49070 5.68873 5.75461 5.79018 6.22273 6.24201 23.53700 23.83470 23.86831 23.89266 23.91653 23.95964 23.98335 23.99761 24.08090 24.14838 35.37008 35.40579 49.87073 49.88344 49.95174 49.98648 49.99332 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 O O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.251998 -0.034050 -0.091188 -0.078537 -0.063982 -0.202515 -0.167243 0.802175 0.862348 -0.276241 -0.714900 -1.097257 -0.790789 -0.569029 0.411638 -0.083250 0.185221 0.162815 0.154016 0.152258 0.160826 0.158661 0.162825 0.190776 0.151831 0.145061 0.146000 0.208088 0.366441 -0.00000 2.45218530e+00 -5.61195821e-01 2.75538728e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.2328 -1.4264 0.7003 6.4322 -113.8517 -125.6246 -97.9482 5.1526 -1.5793 1.1834 -1.3769 -13.1498 14.5267 5.1526 -1.5793 1.1834 50.3825 -41.7622 -1.0626 66.9547 -4.2229 8.1550 -10.2228 -3.9657 5.0262 -1.7408 -3629.9501 -2632.2242 -281.9233 32.9517 -6.7196 21.3801 1.4928 4.4990 -6.5730 -1137.8209 -604.8410 -406.8896 7.3970 -13.7187 -4.4789 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -874.0273293 5.152E-9 1.134E-5 0.107634,-10.2691683,10.1615343,-1.8546406,-0.2245979,3.9513284 C01 [X(C10H12N2O5)] -2.2892316 -1.0778195 0.0424133 -0.000024563 0.000001243 -0.000026799 0.000019198 0.000003645 -0.000008818 0.000025947 0.000000677 0.000000537 -0.000019168 0.000023527 -0.000006443 0.000018306 0.000012283 0.000000666 -0.000025305 -0.000006141 -0.000007385 -0.000015781 -0.000025531 0.000009168 0.000000026 -0.000013552 0.000004600 -0.000003663 0.000019650 -0.000003458 0.000002750 0.000004183 0.000004983 -0.000006361 0.000002192 0.000004073 0.000015082 0.000010502 0.000004935 -0.000008597 -0.000004116 0.000001267 -0.000000691 -0.000009443 0.000000104 -0.000022490 0.000035462 -0.000023215 -0.000008328 -0.000026846 0.000007531 0.000009761 0.000002549 -0.000001669 0.000007734 -0.000000625 0.000000655 0.000003063 -0.000008678 0.000001487 0.000000330 -0.000003717 0.000000153 -0.000000917 -0.000003201 0.000005215 -0.000004246 -0.000001048 0.000003132 0.000002222 -0.000000469 0.000007026 0.000005459 -0.000005317 0.000006858 0.000005077 -0.000006131 0.000001593 0.000003670 -0.000007717 0.000002760 0.000005212 -0.000001663 0.000003086 -0.000001285 0.000006625 -0.000002520 0.000017557 0.000001657 0.000010481 228.11739999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;6;7;1;2;3;4;5;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6472,-2.3504,.2151;3.4066,-1.6079,.4556;1.8068,-3.0571,.5361;.499,3.6853,-.794;2.5296,3.0107,-.4675;2.2206,-1.8927,.3828;1.3207,2.8037,-.5501;-2.5347,-.3913,-.2972;-1.0476,-.0848,-.2535;-3.088,-.4248,1.1501;-3.3185,.5719,-1.1971;-.1366,-1.1367,.0317;-.5461,1.1886,-.4376;-4.5287,-.9295,1.2499;1.2521,-.8482,.1071;.8307,1.4417,-.3478;1.7403,.4428,-.0793;-2.6421,-1.3985,-.7116;-3.0141,.5855,1.5702;-2.4428,-1.0659,1.7588;-3.3945,1.5712,-.7575;-2.85,.6653,-2.1809;-4.3344,.2025,-1.3489;-1.2115,2.0112,-.656;-4.836,-1.0052,2.2974;-5.2338,-.2612,.7486;-4.6282,-1.9235,.8008;2.7995,.6429,-.0161;.0857,-2.9824,.3873; Gaussian 16 GINC-GALAPAGAR APULGAR Optimization dinoseb CONF6 octanol EM64L-G16RevC.01 81 C1[X(C10H12N2O5)] 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 0 228.11739999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;6;7;1;2;3;4;5;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6472,-2.3504,.2151;3.4066,-1.6079,.4556;1.8068,-3.0571,.5361;.499,3.6853,-.794;2.5296,3.0107,-.4675;2.2206,-1.8927,.3828;1.3207,2.8037,-.5501;-2.5347,-.3913,-.2972;-1.0476,-.0848,-.2535;-3.088,-.4248,1.1501;-3.3185,.5719,-1.1971;-.1366,-1.1367,.0317;-.5461,1.1886,-.4376;-4.5287,-.9295,1.2499;1.2521,-.8482,.1071;.8307,1.4417,-.3478;1.7403,.4428,-.0793;-2.6421,-1.3985,-.7116;-3.0141,.5855,1.5702;-2.4428,-1.0659,1.7588;-3.3945,1.5712,-.7575;-2.85,.6653,-2.1809;-4.3344,.2025,-1.3489;-1.2115,2.0112,-.656;-4.836,-1.0052,2.2974;-5.2338,-.2612,.7486;-4.6282,-1.9235,.8008;2.7995,.6429,-.0161;.0857,-2.9824,.3873; Optimization dinoseb CONF6 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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/24_herbicides/dinoseb/gaussian/octanol/CONF6/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 1 1 2 3 4 5 6 7 8 8 8 8 9 9 10 10 10 11 11 11 12 13 13 14 14 14 15 16 17 12 29 6 6 7 7 15 16 9 10 11 18 12 13 14 19 20 21 22 23 15 16 24 25 26 27 17 17 28 1.3294 0.9829 1.2219 1.2452 1.2296 1.2292 1.4508 1.4615 1.519 1.5498 1.5335 1.0944 1.4204 1.3809 1.5298 1.0967 1.0944 1.0943 1.0937 1.0917 1.4203 1.4027 1.0804 1.0942 1.0932 1.0953 1.3928 1.3774 1.0798 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 2 2 3 4 4 5 9 9 9 10 10 11 8 8 12 8 8 8 14 14 19 8 8 8 21 21 22 1 1 9 9 9 16 10 10 10 25 25 26 6 6 12 7 7 13 15 15 16 1 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 29 3 15 15 5 16 16 10 11 18 11 18 18 12 13 13 14 19 20 19 20 20 21 22 23 22 23 23 9 15 15 16 24 24 25 26 27 26 27 27 12 17 17 13 17 17 16 28 28 108.9526 122.2176 119.4384 118.344 123.3504 118.1325 118.517 109.0838 112.9872 107.0116 112.2811 107.3762 107.8055 118.965 122.5294 118.4714 113.8435 108.2844 108.7643 110.0194 109.0043 106.6733 111.9232 111.2591 110.1622 108.2493 107.4719 107.5995 117.2226 123.6146 119.1627 120.953 120.3609 118.686 110.4738 112.0773 110.9902 107.4659 107.7116 107.9435 121.1008 117.3067 121.5926 119.2367 118.7758 121.9869 117.8307 120.5162 121.6529 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 29 29 2 2 3 3 4 4 5 5 10 10 11 11 18 18 9 9 9 11 11 11 18 18 18 9 9 9 10 10 10 18 18 18 8 8 13 13 8 8 12 12 8 8 8 19 19 19 20 20 20 1 1 9 9 9 9 24 24 6 6 12 12 7 7 13 13 1 1 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 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 12 12 15 15 15 15 16 16 16 16 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 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 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 9 15 12 17 12 17 13 17 13 17 12 13 12 13 12 13 14 19 20 14 19 20 14 19 20 21 22 23 21 22 23 21 22 23 1 15 1 15 16 24 16 24 25 26 27 25 26 27 25 26 27 6 17 6 17 7 17 7 17 16 28 16 28 15 28 15 28 179.007 -1.0388 -179.1943 0.7995 0.8913 -179.1149 -0.0069 179.7317 179.9532 -0.3082 80.7505 -97.0887 -153.6182 28.5427 -35.1188 147.0421 -171.3305 65.9712 -49.5843 62.6304 -60.0679 -175.6234 -55.6951 -178.3934 66.0511 -71.3188 49.9327 169.173 52.5731 173.8246 -66.9351 170.6447 -68.1037 51.1366 1.5393 -178.417 179.4668 -0.4895 177.9311 -2.1543 0.0818 179.9964 175.5609 -64.6269 56.1502 -62.697 57.1153 177.8923 53.9478 173.76 -65.463 0.651 -179.3426 -179.3957 0.6107 179.9684 0.2385 0.0525 -179.6774 179.7092 -0.124 -0.297 179.8698 -179.8602 -0.029 -0.1292 179.702 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00165 0.00226 0.00272 0.00373 0.00433 0.00560 0.01017 0.01315 0.01568 0.01739 0.01753 0.01832 0.02465 0.02738 0.03043 0.03627 0.03846 0.04060 0.04298 0.04469 0.04524 0.04551 0.04601 0.04912 0.05415 0.07348 0.10768 0.11035 0.11075 0.11193 0.11993 0.12064 0.12279 0.13555 0.14048 0.14792 0.15777 0.16739 0.17060 0.17277 0.18053 0.18883 0.19410 0.21481 0.22380 0.22471 0.22703 0.23664 0.24038 0.25223 0.27619 0.28602 0.30137 0.31417 0.31905 0.32350 0.32882 0.33068 0.33125 0.33265 0.33485 0.33894 0.34093 0.34368 0.34527 0.36616 0.37224 0.38349 0.38494 0.40664 0.43956 0.45569 0.47003 0.48637 0.51020 0.51492 0.53406 0.53413 0.73442 0.74569 0.83475 Angle between quadratic step and forces= 76.82 degrees. 1 2 0.00054084 0.00000037 0.00000035 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 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 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 2.51222 1.85742 2.30909 2.35318 2.32368 2.32288 2.74169 2.76183 2.87056 2.92877 2.89796 2.06809 2.68426 2.60958 2.89087 2.07248 2.06814 2.06799 2.06677 2.06296 2.68400 2.65078 2.04161 2.06774 2.06582 2.06980 2.63201 2.60289 2.04051 1.90158 2.13310 2.08459 2.06549 2.15287 2.06180 2.06851 1.90387 1.97200 1.86770 1.95967 1.87407 1.88156 2.07633 2.13854 2.06772 1.98694 1.88992 1.89829 1.92020 1.90248 1.86180 1.95343 1.94184 1.92269 1.88931 1.87574 1.87796 2.04592 2.15748 2.07978 2.11103 2.10069 2.07146 1.92813 1.95612 1.93714 1.87563 1.87992 1.88397 2.11361 2.04739 2.12219 2.08107 2.07303 2.12907 2.05653 2.10340 2.12324 3.12426 -0.01813 -3.12753 0.01395 0.01556 -3.12614 -0.00012 3.13691 3.14078 -0.00538 1.40936 -1.69452 -2.68114 0.49816 -0.61294 2.56637 -2.99028 1.15141 -0.86541 1.09311 -1.04838 -3.06521 -0.97206 -3.11355 1.15281 -1.24475 0.87149 2.95263 0.91757 3.03381 -1.16824 2.97831 -1.18863 0.89250 0.02687 -3.11396 3.13229 -0.00854 3.10548 -0.03760 0.00143 3.14153 3.06412 -1.12795 0.98001 -1.09427 0.99685 3.10481 0.94157 3.03268 -1.14254 0.01136 -3.13012 -3.13105 0.01066 3.14104 0.00416 0.00092 -3.13596 3.13652 -0.00216 -0.00518 3.13932 -3.13915 -0.00051 -0.00225 3.13639 0.00000 0.00001 0.00002 -0.00000 0.00003 0.00002 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 -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 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00004 0.00003 -0.00002 0.00004 0.00004 0.00006 -0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00005 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00002 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00007 -0.00005 -0.00004 0.00008 -0.00003 0.00003 0.00001 -0.00000 -0.00004 -0.00002 -0.00002 0.00005 0.00005 -0.00003 0.00006 -0.00003 -0.00003 -0.00001 0.00002 0.00004 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00000 -0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00000 -0.00005 0.00005 -0.00004 -0.00003 0.00007 -0.00009 0.00006 0.00003 0.00107 0.00123 -0.00152 -0.00161 -0.00153 -0.00163 -0.00138 -0.00142 -0.00134 -0.00138 0.00009 0.00020 0.00003 0.00013 0.00005 0.00015 0.00001 -0.00001 -0.00002 0.00009 0.00006 0.00006 0.00001 -0.00001 -0.00002 0.00025 0.00024 0.00025 0.00019 0.00019 0.00020 0.00027 0.00026 0.00027 0.00014 -0.00001 0.00004 -0.00011 -0.00013 0.00000 -0.00002 0.00010 0.00026 0.00027 0.00026 0.00026 0.00027 0.00025 0.00027 0.00028 0.00027 -0.00008 0.00002 0.00008 0.00018 0.00006 0.00009 -0.00007 -0.00003 -0.00002 -0.00005 -0.00011 -0.00014 0.00001 0.00004 -0.00002 0.00001 0.00002 0.00004 0.00003 -0.00002 0.00004 0.00004 0.00006 -0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 -0.00005 -0.00000 -0.00002 -0.00000 -0.00001 -0.00000 -0.00002 -0.00004 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00007 -0.00005 -0.00004 0.00008 -0.00003 0.00003 0.00001 -0.00000 -0.00004 -0.00002 -0.00002 0.00005 0.00005 -0.00003 0.00006 -0.00003 -0.00003 -0.00001 0.00002 0.00004 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00004 -0.00003 -0.00000 -0.00000 -0.00003 0.00001 0.00002 0.00000 -0.00000 -0.00005 0.00005 -0.00004 -0.00003 0.00007 -0.00009 0.00006 0.00003 0.00107 0.00123 -0.00152 -0.00161 -0.00153 -0.00163 -0.00138 -0.00142 -0.00134 -0.00138 0.00009 0.00020 0.00003 0.00013 0.00005 0.00015 0.00001 -0.00001 -0.00002 0.00009 0.00006 0.00006 0.00001 -0.00001 -0.00002 0.00025 0.00024 0.00025 0.00019 0.00019 0.00020 0.00027 0.00026 0.00027 0.00014 -0.00001 0.00004 -0.00011 -0.00013 0.00000 -0.00002 0.00010 0.00026 0.00027 0.00026 0.00026 0.00027 0.00025 0.00027 0.00028 0.00027 -0.00008 0.00002 0.00008 0.00018 0.00006 0.00009 -0.00007 -0.00003 -0.00002 -0.00005 -0.00011 -0.00014 0.00001 0.00004 -0.00002 0.00001 2.51224 1.85746 2.30912 2.35316 2.32372 2.32292 2.74175 2.76183 2.87053 2.92876 2.89796 2.06808 2.68425 2.60953 2.89086 2.07246 2.06814 2.06799 2.06677 2.06294 2.68396 2.65076 2.04158 2.06774 2.06581 2.06979 2.63198 2.60286 2.04051 1.90151 2.13305 2.08456 2.06557 2.15284 2.06183 2.06852 1.90387 1.97195 1.86769 1.95965 1.87411 1.88161 2.07630 2.13860 2.06768 1.98691 1.88991 1.89831 1.92024 1.90247 1.86180 1.95341 1.94183 1.92270 1.88932 1.87574 1.87797 2.04590 2.15749 2.07979 2.11102 2.10074 2.07143 1.92813 1.95612 1.93712 1.87564 1.87994 1.88397 2.11361 2.04734 2.12224 2.08103 2.07300 2.12914 2.05645 2.10346 2.12327 3.12533 -0.01690 -3.12905 0.01234 0.01402 -3.12777 -0.00150 3.13549 3.13943 -0.00676 1.40945 -1.69432 -2.68111 0.49830 -0.61289 2.56652 -2.99027 1.15140 -0.86543 1.09319 -1.04832 -3.06515 -0.97205 -3.11356 1.15279 -1.24450 0.87173 2.95288 0.91777 3.03400 -1.16804 2.97858 -1.18837 0.89277 0.02701 -3.11398 3.13233 -0.00865 3.10536 -0.03760 0.00141 -3.14155 3.06438 -1.12768 0.98026 -1.09401 0.99712 3.10506 0.94184 3.03297 -1.14228 0.01128 -3.13010 -3.13096 0.01084 3.14110 0.00426 0.00085 -3.13599 3.13650 -0.00221 -0.00530 3.13918 -3.13914 -0.00047 -0.00228 3.13640 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.003738 0.000541 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.748809e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 463 A 446 A 446 708 463 63 63 1235.1561402088 29 29 29 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 -0.0288742067 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.128222 0.000000 2.573803 2.160131 0.000000 6.225864 6.167139 6.995700 0.000000 6.268918 4.790944 6.192636 2.164461 0.000000 2.908872 1.221919 1.245249 5.955046 4.986193 0.000000 5.569791 4.982396 5.980400 1.229637 1.229217 4.871945 0.000000 2.768317 6.111188 5.162388 5.105751 6.103279 5.032867 5.013622 0.000000 2.347902 4.760501 4.195892 4.110705 4.735447 3.788675 3.747058 1.519034 0.000000 3.246459 6.637888 5.591492 5.791294 6.780617 5.560939 5.722827 1.549837 2.499782 0.000000 4.203590 7.260152 6.514791 4.942515 6.378064 6.265099 5.188601 1.533537 2.545319 2.560470 0.000000 1.329408 3.599449 2.778350 4.933302 4.955709 2.500207 4.241344 2.532782 1.420447 3.235492 3.814924 0.000000 3.600063 4.923591 4.950767 2.729983 3.575029 4.221558 2.471080 2.543699 1.380929 3.403716 2.939930 2.407248 0.000000 4.260972 8.003740 6.721209 7.123976 8.263998 6.872554 7.168822 2.580514 3.884793 1.529780 3.115537 4.562619 4.816119 0.000000 2.423882 2.310983 2.317552 4.683149 4.105344 1.450838 3.711204 3.835645 2.449724 4.483648 4.960594 1.420310 2.771015 5.893179 0.000000 4.108658 4.071976 4.687622 2.311429 2.315668 3.685629 1.461498 3.832577 2.422236 4.591717 4.323587 2.779934 1.402732 6.074387 2.372419 0.000000 3.686256 2.695980 3.554271 3.544734 2.714393 2.428756 2.443619 4.361061 2.842679 5.057297 5.182355 2.455574 2.431426 6.553596 1.392801 1.377389 0.000000 2.396767 6.163813 4.909192 5.976432 6.800487 5.008705 5.778238 1.094386 2.116098 2.147730 2.139113 2.626454 3.340810 2.761656 4.017108 4.501017 4.795294 0.000000 4.007278 6.875979 6.130213 5.247861 6.384865 5.912143 5.311011 2.161315 2.764515 1.096708 2.784017 3.689643 3.238267 2.166032 4.732513 4.381157 5.034431 3.046526 0.000000 2.693926 6.017310 4.849665 6.143730 6.804460 4.931968 5.871067 2.165862 2.637931 1.094412 3.490947 2.882168 3.674900 2.151358 4.053134 4.630583 4.811803 2.500634 1.757625 0.000000 4.886000 7.604859 7.081587 4.430586 6.103383 6.695396 4.878085 2.191452 2.916281 2.777995 1.094335 4.309274 2.891788 3.401396 5.309617 4.247016 5.300872 3.063897 2.556294 3.767258 0.000000 4.437133 7.159919 6.551716 4.718031 6.113678 6.231146 4.962629 2.182694 2.743466 3.512975 1.093687 3.937715 2.936178 4.139074 4.934877 4.184608 5.053416 2.541950 3.755598 4.322588 1.772941 0.000000 4.749674 8.152160 7.203699 5.983306 7.468462 7.096258 6.275784 2.167382 3.476490 2.862253 1.091672 4.617509 4.019273 2.841317 5.867962 5.405241 6.210606 2.415257 3.226683 3.852953 1.762577 1.763493 0.000000 4.483405 5.971628 6.018246 2.397333 3.876848 5.300807 2.655423 2.766183 2.140640 3.566181 2.608413 3.396730 1.080374 4.825346 3.850681 2.142370 3.391923 3.698083 3.199703 4.100785 2.229272 2.611881 3.674876 0.000000 4.867382 8.467325 7.172099 7.747198 8.833099 7.365336 7.779499 3.521988 4.658949 2.169905 4.123243 5.218715 5.540401 1.094202 6.471957 6.715327 7.140897 3.744544 2.525531 2.453750 4.248273 5.175869 3.873679 5.563991 0.000000 5.068149 8.749595 7.578380 7.128736 8.511986 7.639546 7.351295 2.897473 4.308058 2.189155 2.854484 5.221271 5.048108 1.093185 6.543855 6.393728 7.058195 3.184719 2.513733 3.075295 3.001484 3.888802 2.328826 4.828622 1.763622 0.000000 4.046486 8.048430 6.539477 7.764639 8.785719 6.861608 7.717559 2.817055 4.160882 2.177220 3.454525 4.624416 5.280362 1.095293 6.017894 6.514867 6.850650 2.550998 3.080976 2.535584 4.020317 4.330607 3.037611 5.410915 1.768095 1.769882 0.000000 4.570847 2.378521 3.870503 3.892718 2.425516 2.631273 2.672189 5.440805 3.922468 6.096067 6.231285 3.433637 3.415845 7.601100 2.152483 2.150379 1.079792 5.853310 6.026381 5.792421 6.306892 6.050114 7.270697 4.285936 8.146674 8.120027 7.900890 0.000000 0.982907 3.594749 1.729138 6.784070 6.528420 2.396886 5.990164 3.748192 3.176552 4.146694 5.170250 1.892674 4.298382 5.123570 2.448133 4.546183 3.832367 3.340172 4.872166 3.456494 5.844440 5.340371 5.717969 5.263726 5.637432 5.985977 4.849056 4.546411 0.000000 C10H12N2O5 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 0 228.11739999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;6;7;1;2;3;4;5;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9966,-2.1761,.3469;-3.0937,-2.3632,-.1793;-1.24,-3.43,.1243;-1.3809,3.5608,-.0969;-3.2095,2.4243,-.3197;-1.8839,-2.3723,-.0074;-1.9934,2.4961,-.1555;2.4201,.196,.45;.9095,.1695,.2925;3.078,-.0388,-.9334;2.9293,1.4744,1.1267;.2462,-1.085,.2304;.1561,1.3196,.1631;4.5929,-.2425,-.8711;-1.1622,-1.115,.049;-1.2326,1.2552,-.0237;-1.9062,.0552,-.0818;2.6903,-.6509,1.0884;2.8404,.8167,-1.5771;2.6191,-.9176,-1.397;2.8419,2.3463,.4711;2.378,1.6821,2.0481;3.9833,1.3666,1.3899;.6292,2.29,.2057;4.9882,-.4807,-1.8633;5.1134,.651,-.5165;4.8503,-1.0707,-.2022;-2.9761,.012,-.2211;.4167,-2.9686,.3032; 0.5050718 0.3838003 0.2300176 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= 446 RedAO= T EigKep= 1.26D-06 NBF= 446 NBsUse= 444 1.00D-06 EigRej= 8.67D-07 NBFU= 444 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= 462 462 462 462 462 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -874.027329265596 -874.027329265561 0.000000000035 -874.027329266 2 8.707065000372e+02 -4.512011275449e+03 1.532141505727e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324183252 LenY= 11323968420 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= 29. Will process 30 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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. 8979 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=5018165254. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 99681 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 2.67D-14 1.11D-09 XBig12= 3.18D+02 9.90D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 2.67D-14 1.11D-09 XBig12= 1.25D+02 2.96D+00. 87 vectors produced by pass 2 Test12= 2.67D-14 1.11D-09 XBig12= 6.64D-01 7.29D-02. 87 vectors produced by pass 3 Test12= 2.67D-14 1.11D-09 XBig12= 3.33D-03 4.79D-03. 87 vectors produced by pass 4 Test12= 2.67D-14 1.11D-09 XBig12= 1.16D-05 2.42D-04. 77 vectors produced by pass 5 Test12= 2.67D-14 1.11D-09 XBig12= 1.81D-08 1.72D-05. 37 vectors produced by pass 6 Test12= 2.67D-14 1.11D-09 XBig12= 2.71D-11 6.17D-07. 3 vectors produced by pass 7 Test12= 2.67D-14 1.11D-09 XBig12= 3.80D-14 1.70D-08. InvSVY: IOpt=1 It= 1 EMax= 9.82D-15 Solved reduced A of dimension 552 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 231.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.820 -5.843 291.376 14.412 -2.470 129.358 320.470 -10.463 337.466 22.163 -6.009 145.547 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT10507.100S 2023-05-18T21:12:36.000 -19.18942 -19.18804 -19.18601 -19.17728 -19.17663 -14.58428 -14.57261 -10.29513 -10.26424 -10.25334 -10.22845 -10.21694 -10.21378 -10.18618 -10.16636 -10.15775 -10.15348 -1.26444 -1.25366 -1.11203 -1.08455 -1.07809 -0.92110 -0.85592 -0.84015 -0.78537 -0.74414 -0.72501 -0.71826 -0.66746 -0.63889 -0.61816 -0.59610 -0.58079 -0.56819 -0.56308 -0.55799 -0.55736 -0.54899 -0.53799 -0.51785 -0.47504 -0.46163 -0.45761 -0.45024 -0.43483 -0.42088 -0.40565 -0.39068 -0.38482 -0.38162 -0.36246 -0.35597 -0.34919 -0.34254 -0.33959 -0.33464 -0.33354 -0.33076 -0.32774 -0.31900 -0.29768 -0.26731 -0.12456 -0.11362 -0.03035 -0.00951 0.00184 0.01694 0.01809 0.02756 0.03418 0.04329 0.04802 0.05528 0.05874 0.06151 0.06992 0.07820 0.08063 0.09022 0.09195 0.09398 0.09690 0.10496 0.10855 0.11102 0.11353 0.11828 0.12285 0.13233 0.13498 0.13625 0.14394 0.14867 0.15099 0.15129 0.16209 0.16486 0.16847 0.17754 0.17908 0.18090 0.18397 0.18658 0.19448 0.19741 0.20378 0.20492 0.20902 0.21522 0.21756 0.21946 0.22225 0.22352 0.22727 0.22769 0.23118 0.23986 0.24206 0.24957 0.25255 0.25459 0.25635 0.26100 0.26328 0.27151 0.27855 0.28010 0.28356 0.28515 0.29347 0.29552 0.30014 0.30201 0.31082 0.31393 0.31594 0.31647 0.32585 0.32642 0.33064 0.33739 0.34124 0.34989 0.35579 0.35936 0.37025 0.37229 0.38885 0.40064 0.40388 0.40731 0.41295 0.41965 0.42925 0.44097 0.44418 0.44774 0.46055 0.46693 0.48537 0.49334 0.51346 0.51476 0.52079 0.52927 0.54033 0.54784 0.56223 0.56821 0.57555 0.58642 0.58939 0.59749 0.61275 0.61966 0.62653 0.64082 0.65369 0.65506 0.66400 0.66890 0.67962 0.68102 0.68529 0.69585 0.69781 0.70961 0.71592 0.72425 0.73110 0.73441 0.74607 0.75471 0.75884 0.77058 0.78783 0.79870 0.80608 0.81836 0.83378 0.85308 0.86876 0.87352 0.89285 0.92055 0.93059 0.93311 0.94178 0.94931 0.95135 0.96243 0.98659 0.99382 1.00107 1.01357 1.02405 1.02834 1.04546 1.05090 1.05236 1.05720 1.09145 1.09414 1.10223 1.12460 1.14303 1.14715 1.15732 1.16481 1.17449 1.18370 1.19067 1.20276 1.21439 1.21937 1.23993 1.25460 1.26714 1.26907 1.27834 1.29879 1.31218 1.35455 1.37317 1.38456 1.39995 1.41778 1.42890 1.43658 1.45951 1.47352 1.47664 1.49668 1.49977 1.52791 1.53364 1.54197 1.55269 1.55679 1.56803 1.57057 1.58712 1.59462 1.60350 1.61260 1.62484 1.63835 1.65785 1.66775 1.67516 1.68335 1.68916 1.69528 1.71376 1.71876 1.72443 1.74980 1.75259 1.77277 1.78491 1.80697 1.83880 1.84475 1.85401 1.86123 1.87221 1.88179 1.89278 1.90262 1.92483 1.93686 1.95512 1.97058 1.98873 1.99614 2.02445 2.03118 2.05586 2.07744 2.09767 2.10884 2.12346 2.14766 2.16812 2.17433 2.18006 2.21703 2.23644 2.25327 2.25988 2.27197 2.27483 2.28877 2.30983 2.34052 2.37143 2.38618 2.39907 2.43185 2.46046 2.46712 2.47713 2.49465 2.49806 2.53349 2.53754 2.57883 2.58738 2.60089 2.60530 2.61207 2.63241 2.63605 2.65685 2.66635 2.68139 2.68953 2.71285 2.71503 2.72992 2.73794 2.75108 2.76260 2.76633 2.78013 2.79140 2.79531 2.80360 2.81943 2.82777 2.84331 2.86183 2.87245 2.88622 2.89884 2.91312 2.93128 2.94797 2.97294 3.00075 3.03733 3.05629 3.08598 3.08999 3.09638 3.10085 3.11575 3.14767 3.18501 3.19174 3.22806 3.24617 3.26553 3.29686 3.32588 3.33456 3.34810 3.37852 3.42560 3.45130 3.50219 3.53073 3.55126 3.58516 3.66381 3.69609 3.71740 3.76268 3.77348 3.79246 3.79531 3.80393 3.81472 3.82351 3.82639 3.84363 3.85783 3.89501 3.92357 4.04753 4.14178 4.16739 4.20117 4.33314 4.40756 4.50004 4.53603 4.69916 4.74667 4.82250 4.96075 4.97579 4.98610 4.99979 5.01385 5.10157 5.11742 5.16199 5.18701 5.49070 5.68873 5.75461 5.79018 6.22273 6.24201 23.53700 23.83470 23.86831 23.89266 23.91653 23.95964 23.98335 23.99761 24.08090 24.14838 35.37008 35.40579 49.87073 49.88344 49.95174 49.98648 49.99332 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 O O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.251998 -0.034050 -0.091188 -0.078537 -0.063982 -0.202515 -0.167243 0.802175 0.862348 -0.276241 -0.714900 -1.097257 -0.790789 -0.569029 0.411638 -0.083250 0.185221 0.162815 0.154016 0.152258 0.160826 0.158661 0.162825 0.190776 0.151831 0.145061 0.146000 0.208088 0.366441 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O O O O O N N C C C C C C C C C C 0.114443 -0.034050 -0.091188 -0.078537 -0.063982 -0.202515 -0.167243 0.964990 0.862348 0.030032 -0.232588 -1.097257 -0.600013 -0.126138 0.411638 -0.083250 0.393309 -0.00000 2.45218484e+00 -5.61196151e-01 2.75538730e-01 2.74820414e+02 -5.84266838e+00 2.91376180e+02 1.44121080e+01 -2.46968842e+00 1.29358358e+02 -10.3101 -9.0608 -0.0004 0.0005 0.0008 10.2887 35.1061 43.8666 50.2139 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 34.9147 43.6111 50.1351 74.7653 87.3317 123.4626 158.2852 161.9455 188.7537 239.7234 251.0278 287.5697 303.9013 324.0404 338.5677 355.7091 371.1190 379.7942 433.6943 468.7305 507.3774 529.9528 542.2015 605.6767 673.2729 704.6006 723.6399 730.2589 742.9268 757.3600 782.7272 812.4742 837.0616 847.7136 924.7126 925.8796 947.4773 951.1182 984.1789 1011.6285 1042.1463 1095.1111 1116.9169 1138.3578 1169.6475 1195.6010 1229.7088 1268.7211 1285.5014 1297.4909 1323.3398 1334.6742 1352.5992 1369.1130 1392.9581 1409.6955 1415.3065 1425.3717 1447.1355 1472.0434 1476.7323 1484.3111 1494.9269 1497.4348 1504.4893 1514.9652 1561.5512 1626.4557 1638.6503 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0.0398552 0.2051641 -0.0080524 0.0005468 0.0088424 0.208122 -0.0008263 0.0050449 -0.0033488 0.1990148 0.6404501 -0.1098684 0.0393874 -0.0921082 0.6407172 -0.0450281 0.0281066 -0.053171 0.4088776 273.8428793|4.2124013|286.6986156|8.5249027|-32.0961386|135.0134579 -0.000024564 0.000001245 -0.000026799 0.000019197 0.000003644 -0.000008817 0.000025941 0.000000658 0.000000541 -0.000019183 0.000023542 -0.000006448 0.000018290 0.000012282 0.000000664 -0.000025292 -0.000006122 -0.000007389 -0.000015747 -0.000025548 0.000009175 0.000000023 -0.000013545 0.000004593 -0.000003677 0.000019639 -0.000003459 0.000002748 0.000004184 0.000004986 -0.000006363 0.000002192 0.000004074 0.000015103 0.000010497 0.000004937 -0.000008603 -0.000004113 0.000001269 -0.000000692 -0.000009443 0.000000104 -0.000022498 0.000035473 -0.000023217 -0.000008323 -0.000026840 0.000007531 0.000009764 0.000002538 -0.000001667 0.000007735 -0.000000627 0.000000654 0.000003063 -0.000008678 0.000001487 0.000000332 -0.000003719 0.000000154 -0.000000917 -0.000003202 0.000005214 -0.000004246 -0.000001048 0.000003132 0.000002225 -0.000000468 0.000007027 0.000005455 -0.000005312 0.000006856 0.000005078 -0.000006131 0.000001593 0.000003671 -0.000007717 0.000002760 0.000005212 -0.000001663 0.000003086 -0.000001288 0.000006625 -0.000002521 0.000017556 0.000001657 0.000010481 228.11739999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;6;7;1;2;3;4;5;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6472,-2.3504,.2151;3.4066,-1.6079,.4556;1.8068,-3.0571,.5361;.499,3.6853,-.794;2.5296,3.0107,-.4675;2.2206,-1.8927,.3828;1.3207,2.8037,-.5501;-2.5347,-.3913,-.2972;-1.0476,-.0848,-.2535;-3.088,-.4248,1.1501;-3.3185,.5719,-1.1971;-.1366,-1.1367,.0317;-.5461,1.1886,-.4376;-4.5287,-.9295,1.2499;1.2521,-.8482,.1071;.8307,1.4417,-.3478;1.7403,.4428,-.0793;-2.6421,-1.3985,-.7116;-3.0141,.5855,1.5702;-2.4428,-1.0659,1.7588;-3.3945,1.5712,-.7575;-2.85,.6653,-2.1809;-4.3344,.2025,-1.3489;-1.2115,2.0112,-.656;-4.836,-1.0052,2.2974;-5.2338,-.2612,.7486;-4.6282,-1.9235,.8008;2.7995,.6429,-.0161;.0857,-2.9824,.3873; Gaussian 16 18-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C10H12N2O5)] 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 0 228.11739999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;6;7;1;2;3;4;5;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6472,-2.3504,.2151;3.4066,-1.6079,.4556;1.8068,-3.0571,.5361;.499,3.6853,-.794;2.5296,3.0107,-.4675;2.2206,-1.8927,.3828;1.3207,2.8037,-.5501;-2.5347,-.3913,-.2972;-1.0476,-.0848,-.2535;-3.088,-.4248,1.1501;-3.3185,.5719,-1.1971;-.1366,-1.1367,.0317;-.5461,1.1886,-.4376;-4.5287,-.9295,1.2499;1.2521,-.8482,.1071;.8307,1.4417,-.3478;1.7403,.4428,-.0793;-2.6421,-1.3985,-.7116;-3.0141,.5855,1.5702;-2.4428,-1.0659,1.7588;-3.3945,1.5712,-.7575;-2.85,.6653,-2.1809;-4.3344,.2025,-1.3489;-1.2115,2.0112,-.656;-4.836,-1.0052,2.2974;-5.2338,-.2612,.7486;-4.6282,-1.9235,.8008;2.7995,.6429,-.0161;.0857,-2.9824,.3873; oldchk=/home/apulgar/almacen/pesticidas/24_herbicides/dinoseb/gaussian/octanol/ #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 dinoseb CONF6 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 463 A 446 A 446 708 463 63 63 1235.1561402088 29 29 29 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 -0.0288742067 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.128222 0.000000 2.573803 2.160131 0.000000 6.225864 6.167139 6.995700 0.000000 6.268918 4.790944 6.192636 2.164461 0.000000 2.908872 1.221919 1.245249 5.955046 4.986193 0.000000 5.569791 4.982396 5.980400 1.229637 1.229217 4.871945 0.000000 2.768317 6.111188 5.162388 5.105751 6.103279 5.032867 5.013622 0.000000 2.347902 4.760501 4.195892 4.110705 4.735447 3.788675 3.747058 1.519034 0.000000 3.246459 6.637888 5.591492 5.791294 6.780617 5.560939 5.722827 1.549837 2.499782 0.000000 4.203590 7.260152 6.514791 4.942515 6.378064 6.265099 5.188601 1.533537 2.545319 2.560470 0.000000 1.329408 3.599449 2.778350 4.933302 4.955709 2.500207 4.241344 2.532782 1.420447 3.235492 3.814924 0.000000 3.600063 4.923591 4.950767 2.729983 3.575029 4.221558 2.471080 2.543699 1.380929 3.403716 2.939930 2.407248 0.000000 4.260972 8.003740 6.721209 7.123976 8.263998 6.872554 7.168822 2.580514 3.884793 1.529780 3.115537 4.562619 4.816119 0.000000 2.423882 2.310983 2.317552 4.683149 4.105344 1.450838 3.711204 3.835645 2.449724 4.483648 4.960594 1.420310 2.771015 5.893179 0.000000 4.108658 4.071976 4.687622 2.311429 2.315668 3.685629 1.461498 3.832577 2.422236 4.591717 4.323587 2.779934 1.402732 6.074387 2.372419 0.000000 3.686256 2.695980 3.554271 3.544734 2.714393 2.428756 2.443619 4.361061 2.842679 5.057297 5.182355 2.455574 2.431426 6.553596 1.392801 1.377389 0.000000 2.396767 6.163813 4.909192 5.976432 6.800487 5.008705 5.778238 1.094386 2.116098 2.147730 2.139113 2.626454 3.340810 2.761656 4.017108 4.501017 4.795294 0.000000 4.007278 6.875979 6.130213 5.247861 6.384865 5.912143 5.311011 2.161315 2.764515 1.096708 2.784017 3.689643 3.238267 2.166032 4.732513 4.381157 5.034431 3.046526 0.000000 2.693926 6.017310 4.849665 6.143730 6.804460 4.931968 5.871067 2.165862 2.637931 1.094412 3.490947 2.882168 3.674900 2.151358 4.053134 4.630583 4.811803 2.500634 1.757625 0.000000 4.886000 7.604859 7.081587 4.430586 6.103383 6.695396 4.878085 2.191452 2.916281 2.777995 1.094335 4.309274 2.891788 3.401396 5.309617 4.247016 5.300872 3.063897 2.556294 3.767258 0.000000 4.437133 7.159919 6.551716 4.718031 6.113678 6.231146 4.962629 2.182694 2.743466 3.512975 1.093687 3.937715 2.936178 4.139074 4.934877 4.184608 5.053416 2.541950 3.755598 4.322588 1.772941 0.000000 4.749674 8.152160 7.203699 5.983306 7.468462 7.096258 6.275784 2.167382 3.476490 2.862253 1.091672 4.617509 4.019273 2.841317 5.867962 5.405241 6.210606 2.415257 3.226683 3.852953 1.762577 1.763493 0.000000 4.483405 5.971628 6.018246 2.397333 3.876848 5.300807 2.655423 2.766183 2.140640 3.566181 2.608413 3.396730 1.080374 4.825346 3.850681 2.142370 3.391923 3.698083 3.199703 4.100785 2.229272 2.611881 3.674876 0.000000 4.867382 8.467325 7.172099 7.747198 8.833099 7.365336 7.779499 3.521988 4.658949 2.169905 4.123243 5.218715 5.540401 1.094202 6.471957 6.715327 7.140897 3.744544 2.525531 2.453750 4.248273 5.175869 3.873679 5.563991 0.000000 5.068149 8.749595 7.578380 7.128736 8.511986 7.639546 7.351295 2.897473 4.308058 2.189155 2.854484 5.221271 5.048108 1.093185 6.543855 6.393728 7.058195 3.184719 2.513733 3.075295 3.001484 3.888802 2.328826 4.828622 1.763622 0.000000 4.046486 8.048430 6.539477 7.764639 8.785719 6.861608 7.717559 2.817055 4.160882 2.177220 3.454525 4.624416 5.280362 1.095293 6.017894 6.514867 6.850650 2.550998 3.080976 2.535584 4.020317 4.330607 3.037611 5.410915 1.768095 1.769882 0.000000 4.570847 2.378521 3.870503 3.892718 2.425516 2.631273 2.672189 5.440805 3.922468 6.096067 6.231285 3.433637 3.415845 7.601100 2.152483 2.150379 1.079792 5.853310 6.026381 5.792421 6.306892 6.050114 7.270697 4.285936 8.146674 8.120027 7.900890 0.000000 0.982907 3.594749 1.729138 6.784070 6.528420 2.396886 5.990164 3.748192 3.176552 4.146694 5.170250 1.892674 4.298382 5.123570 2.448133 4.546183 3.832367 3.340172 4.872166 3.456494 5.844440 5.340371 5.717969 5.263726 5.637432 5.985977 4.849056 4.546411 0.000000 C10H12N2O5 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 0 228.11739999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;6;7;1;2;3;4;5;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9966,-2.1761,.3469;-3.0937,-2.3632,-.1793;-1.24,-3.43,.1243;-1.3809,3.5608,-.0969;-3.2095,2.4243,-.3197;-1.8839,-2.3723,-.0074;-1.9934,2.4961,-.1555;2.4201,.196,.45;.9095,.1695,.2925;3.078,-.0388,-.9334;2.9293,1.4744,1.1267;.2462,-1.085,.2304;.1561,1.3196,.1631;4.5929,-.2425,-.8711;-1.1622,-1.115,.049;-1.2326,1.2552,-.0237;-1.9062,.0552,-.0818;2.6903,-.6509,1.0884;2.8404,.8167,-1.5771;2.6191,-.9176,-1.397;2.8419,2.3463,.4711;2.378,1.6821,2.0481;3.9833,1.3666,1.3899;.6292,2.29,.2057;4.9882,-.4807,-1.8633;5.1134,.651,-.5165;4.8503,-1.0707,-.2022;-2.9761,.012,-.2211;.4167,-2.9686,.3032; 0.5050718 0.3838003 0.2300176 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= 446 RedAO= T EigKep= 1.26D-06 NBF= 446 NBsUse= 444 1.00D-06 EigRej= 8.67D-07 NBFU= 444 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= 462 462 462 462 462 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -874.027329265546 -874.027329266 1 8.707064998274e+02 -4.512011274749e+03 1.532141505237e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324183252 LenY= 11323968420 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. PT120.400S 2023-05-18T21:12:52.000 -19.18942 -19.18804 -19.18601 -19.17728 -19.17663 -14.58428 -14.57261 -10.29513 -10.26424 -10.25334 -10.22845 -10.21694 -10.21378 -10.18618 -10.16636 -10.15775 -10.15348 -1.26444 -1.25366 -1.11203 -1.08455 -1.07809 -0.92110 -0.85592 -0.84015 -0.78537 -0.74414 -0.72501 -0.71826 -0.66746 -0.63889 -0.61816 -0.59610 -0.58079 -0.56819 -0.56308 -0.55799 -0.55736 -0.54899 -0.53799 -0.51785 -0.47504 -0.46163 -0.45761 -0.45024 -0.43483 -0.42088 -0.40565 -0.39068 -0.38482 -0.38162 -0.36246 -0.35597 -0.34919 -0.34254 -0.33959 -0.33464 -0.33354 -0.33076 -0.32774 -0.31900 -0.29768 -0.26731 -0.12456 -0.11362 -0.03035 -0.00951 0.00184 0.01694 0.01809 0.02756 0.03418 0.04329 0.04802 0.05528 0.05874 0.06151 0.06992 0.07820 0.08063 0.09022 0.09195 0.09398 0.09690 0.10496 0.10855 0.11102 0.11353 0.11828 0.12285 0.13233 0.13498 0.13625 0.14394 0.14867 0.15099 0.15129 0.16209 0.16486 0.16847 0.17754 0.17908 0.18090 0.18397 0.18658 0.19448 0.19741 0.20378 0.20492 0.20902 0.21522 0.21756 0.21946 0.22225 0.22352 0.22727 0.22769 0.23118 0.23986 0.24206 0.24957 0.25255 0.25459 0.25635 0.26100 0.26328 0.27151 0.27855 0.28010 0.28356 0.28515 0.29347 0.29552 0.30014 0.30201 0.31082 0.31393 0.31594 0.31647 0.32585 0.32642 0.33064 0.33739 0.34124 0.34989 0.35579 0.35936 0.37025 0.37229 0.38885 0.40064 0.40388 0.40731 0.41295 0.41965 0.42925 0.44097 0.44418 0.44774 0.46055 0.46693 0.48537 0.49334 0.51346 0.51476 0.52079 0.52927 0.54033 0.54784 0.56223 0.56821 0.57555 0.58642 0.58939 0.59749 0.61275 0.61966 0.62653 0.64082 0.65369 0.65506 0.66400 0.66890 0.67962 0.68102 0.68529 0.69585 0.69781 0.70961 0.71592 0.72425 0.73110 0.73441 0.74607 0.75471 0.75884 0.77058 0.78783 0.79870 0.80608 0.81836 0.83378 0.85308 0.86876 0.87352 0.89285 0.92055 0.93059 0.93311 0.94178 0.94931 0.95135 0.96243 0.98659 0.99382 1.00107 1.01357 1.02405 1.02834 1.04546 1.05090 1.05236 1.05720 1.09145 1.09414 1.10223 1.12460 1.14303 1.14715 1.15732 1.16481 1.17449 1.18370 1.19067 1.20276 1.21439 1.21937 1.23993 1.25460 1.26714 1.26907 1.27834 1.29879 1.31218 1.35455 1.37317 1.38456 1.39995 1.41778 1.42890 1.43658 1.45951 1.47352 1.47664 1.49668 1.49977 1.52791 1.53364 1.54197 1.55269 1.55679 1.56803 1.57057 1.58712 1.59462 1.60350 1.61260 1.62484 1.63835 1.65785 1.66775 1.67516 1.68335 1.68916 1.69528 1.71376 1.71876 1.72443 1.74980 1.75259 1.77277 1.78491 1.80697 1.83880 1.84475 1.85401 1.86123 1.87221 1.88179 1.89278 1.90262 1.92483 1.93686 1.95512 1.97058 1.98873 1.99614 2.02445 2.03118 2.05586 2.07744 2.09767 2.10884 2.12346 2.14766 2.16812 2.17433 2.18006 2.21703 2.23644 2.25327 2.25988 2.27197 2.27483 2.28877 2.30983 2.34052 2.37143 2.38618 2.39907 2.43185 2.46046 2.46712 2.47713 2.49465 2.49806 2.53349 2.53754 2.57883 2.58738 2.60089 2.60530 2.61207 2.63241 2.63605 2.65685 2.66635 2.68139 2.68953 2.71285 2.71503 2.72992 2.73794 2.75108 2.76260 2.76633 2.78013 2.79140 2.79531 2.80360 2.81943 2.82777 2.84331 2.86183 2.87245 2.88622 2.89884 2.91312 2.93128 2.94797 2.97294 3.00075 3.03733 3.05629 3.08598 3.08999 3.09638 3.10085 3.11575 3.14767 3.18501 3.19174 3.22806 3.24617 3.26553 3.29686 3.32588 3.33456 3.34810 3.37852 3.42560 3.45130 3.50219 3.53073 3.55126 3.58516 3.66381 3.69609 3.71740 3.76268 3.77348 3.79246 3.79531 3.80393 3.81472 3.82351 3.82639 3.84363 3.85783 3.89501 3.92357 4.04753 4.14178 4.16739 4.20117 4.33314 4.40756 4.50004 4.53603 4.69916 4.74667 4.82250 4.96075 4.97579 4.98610 4.99979 5.01385 5.10157 5.11742 5.16199 5.18701 5.49070 5.68873 5.75461 5.79018 6.22273 6.24201 23.53700 23.83470 23.86831 23.89266 23.91653 23.95964 23.98335 23.99761 24.08090 24.14838 35.37008 35.40579 49.87073 49.88344 49.95174 49.98648 49.99332 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 O O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.251998 -0.034050 -0.091188 -0.078537 -0.063982 -0.202515 -0.167243 0.802175 0.862348 -0.276241 -0.714900 -1.097257 -0.790789 -0.569029 0.411638 -0.083250 0.185221 0.162815 0.154016 0.152258 0.160826 0.158661 0.162825 0.190776 0.151831 0.145061 0.146000 0.208088 0.366441 -0.00000 6.2328 -1.4264 0.7003 6.4322 -113.8517 -125.6246 -97.9482 5.1526 -1.5793 1.1834 -1.3769 -13.1498 14.5267 5.1526 -1.5793 1.1834 50.3824 -41.7622 -1.0626 66.9547 -4.2229 8.1550 -10.2228 -3.9657 5.0262 -1.7408 -3629.9500 -2632.2243 -281.9233 32.9517 -6.7196 21.3801 1.4928 4.4990 -6.5730 -1137.8209 -604.8410 -406.8896 7.3970 -13.7187 -4.4789 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-05-18T00:00:00.000 0 Wavefunction dinoseb CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-874.0273293 RMSD=4.391e-09 Dipole=-2.2892309,-1.0778195,0.0424134 Quadrupole=0.107639,-10.2691724,10.1615334,-1.8546381,-0.2245982,3.9513294 PG=C01 [X(C10H12N2O5)] 0 -0.6471696294 -2.3503932783 0.2151373145 0 3.4066052412 -1.6079056289 0.4556330998 0 1.8067933744 -3.0571428874 0.5361227353 0 0.4989908472 3.6852796742 -0.7939959366 0 2.5295743448 3.0107296774 -0.467495573 0 2.2205709735 -1.8926982022 0.3828191447 0 1.3207385401 2.8036710074 -0.5500631945 0 -2.5347470369 -0.391279181 -0.2972121087 0 -1.0475857996 -0.0848439996 -0.2534759961 0 -3.0879769758 -0.4248441563 1.1501316257 0 -3.3184761267 0.5719318219 -1.197060739 0 -0.1365963013 -1.1367313274 0.0316592589 0 -0.5460733037 1.1885526991 -0.4376220087 0 -4.5286757628 -0.9294772605 1.2499285518 0 1.2520586824 -0.8482407444 0.1070937764 0 0.8306979792 1.4417142185 -0.3478031749 0 1.7402592452 0.442805786 -0.0793265206 0 -2.64206235 -1.3984909396 -0.7115660884 0 -3.0141150318 0.5855153142 1.5702355057 0 -2.4428353976 -1.0659430198 1.7588370841 0 -3.3945272831 1.5712143865 -0.7574933954 0 -2.8500327749 0.6653005283 -2.1809282509 0 -4.3344416689 0.2024749546 -1.3489254922 0 -1.2114704333 2.0112210084 -0.6559581172 0 -4.8359913438 -1.0051992 2.2973549061 0 -5.2337639873 -0.2612087814 0.7486082698 0 -4.6282277998 -1.9234623017 0.80076365 0 2.7994578063 0.6429242044 -0.01606481 0 0.0856987477 -2.9823599681 0.3872650883 Gaussian 16 18-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C10H12N2O5)] 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 0 228.11739999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;6;7;1;2;3;4;5;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6472,-2.3504,.2151;3.4066,-1.6079,.4556;1.8068,-3.0571,.5361;.499,3.6853,-.794;2.5296,3.0107,-.4675;2.2206,-1.8927,.3828;1.3207,2.8037,-.5501;-2.5347,-.3913,-.2972;-1.0476,-.0848,-.2535;-3.088,-.4248,1.1501;-3.3185,.5719,-1.1971;-.1366,-1.1367,.0317;-.5461,1.1886,-.4376;-4.5287,-.9295,1.2499;1.2521,-.8482,.1071;.8307,1.4417,-.3478;1.7403,.4428,-.0793;-2.6421,-1.3985,-.7116;-3.0141,.5855,1.5702;-2.4428,-1.0659,1.7588;-3.3945,1.5712,-.7575;-2.85,.6653,-2.1809;-4.3344,.2025,-1.3489;-1.2115,2.0112,-.656;-4.836,-1.0052,2.2974;-5.2338,-.2612,.7486;-4.6282,-1.9235,.8008;2.7995,.6429,-.0161;.0857,-2.9824,.3873; oldchk=/home/apulgar/almacen/pesticidas/24_herbicides/dinoseb/gaussian/octanol/ #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 dinoseb CONF6 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 463 A 446 A 446 708 463 63 63 1235.1561402088 29 29 29 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 -0.0288742067 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.128222 0.000000 2.573803 2.160131 0.000000 6.225864 6.167139 6.995700 0.000000 6.268918 4.790944 6.192636 2.164461 0.000000 2.908872 1.221919 1.245249 5.955046 4.986193 0.000000 5.569791 4.982396 5.980400 1.229637 1.229217 4.871945 0.000000 2.768317 6.111188 5.162388 5.105751 6.103279 5.032867 5.013622 0.000000 2.347902 4.760501 4.195892 4.110705 4.735447 3.788675 3.747058 1.519034 0.000000 3.246459 6.637888 5.591492 5.791294 6.780617 5.560939 5.722827 1.549837 2.499782 0.000000 4.203590 7.260152 6.514791 4.942515 6.378064 6.265099 5.188601 1.533537 2.545319 2.560470 0.000000 1.329408 3.599449 2.778350 4.933302 4.955709 2.500207 4.241344 2.532782 1.420447 3.235492 3.814924 0.000000 3.600063 4.923591 4.950767 2.729983 3.575029 4.221558 2.471080 2.543699 1.380929 3.403716 2.939930 2.407248 0.000000 4.260972 8.003740 6.721209 7.123976 8.263998 6.872554 7.168822 2.580514 3.884793 1.529780 3.115537 4.562619 4.816119 0.000000 2.423882 2.310983 2.317552 4.683149 4.105344 1.450838 3.711204 3.835645 2.449724 4.483648 4.960594 1.420310 2.771015 5.893179 0.000000 4.108658 4.071976 4.687622 2.311429 2.315668 3.685629 1.461498 3.832577 2.422236 4.591717 4.323587 2.779934 1.402732 6.074387 2.372419 0.000000 3.686256 2.695980 3.554271 3.544734 2.714393 2.428756 2.443619 4.361061 2.842679 5.057297 5.182355 2.455574 2.431426 6.553596 1.392801 1.377389 0.000000 2.396767 6.163813 4.909192 5.976432 6.800487 5.008705 5.778238 1.094386 2.116098 2.147730 2.139113 2.626454 3.340810 2.761656 4.017108 4.501017 4.795294 0.000000 4.007278 6.875979 6.130213 5.247861 6.384865 5.912143 5.311011 2.161315 2.764515 1.096708 2.784017 3.689643 3.238267 2.166032 4.732513 4.381157 5.034431 3.046526 0.000000 2.693926 6.017310 4.849665 6.143730 6.804460 4.931968 5.871067 2.165862 2.637931 1.094412 3.490947 2.882168 3.674900 2.151358 4.053134 4.630583 4.811803 2.500634 1.757625 0.000000 4.886000 7.604859 7.081587 4.430586 6.103383 6.695396 4.878085 2.191452 2.916281 2.777995 1.094335 4.309274 2.891788 3.401396 5.309617 4.247016 5.300872 3.063897 2.556294 3.767258 0.000000 4.437133 7.159919 6.551716 4.718031 6.113678 6.231146 4.962629 2.182694 2.743466 3.512975 1.093687 3.937715 2.936178 4.139074 4.934877 4.184608 5.053416 2.541950 3.755598 4.322588 1.772941 0.000000 4.749674 8.152160 7.203699 5.983306 7.468462 7.096258 6.275784 2.167382 3.476490 2.862253 1.091672 4.617509 4.019273 2.841317 5.867962 5.405241 6.210606 2.415257 3.226683 3.852953 1.762577 1.763493 0.000000 4.483405 5.971628 6.018246 2.397333 3.876848 5.300807 2.655423 2.766183 2.140640 3.566181 2.608413 3.396730 1.080374 4.825346 3.850681 2.142370 3.391923 3.698083 3.199703 4.100785 2.229272 2.611881 3.674876 0.000000 4.867382 8.467325 7.172099 7.747198 8.833099 7.365336 7.779499 3.521988 4.658949 2.169905 4.123243 5.218715 5.540401 1.094202 6.471957 6.715327 7.140897 3.744544 2.525531 2.453750 4.248273 5.175869 3.873679 5.563991 0.000000 5.068149 8.749595 7.578380 7.128736 8.511986 7.639546 7.351295 2.897473 4.308058 2.189155 2.854484 5.221271 5.048108 1.093185 6.543855 6.393728 7.058195 3.184719 2.513733 3.075295 3.001484 3.888802 2.328826 4.828622 1.763622 0.000000 4.046486 8.048430 6.539477 7.764639 8.785719 6.861608 7.717559 2.817055 4.160882 2.177220 3.454525 4.624416 5.280362 1.095293 6.017894 6.514867 6.850650 2.550998 3.080976 2.535584 4.020317 4.330607 3.037611 5.410915 1.768095 1.769882 0.000000 4.570847 2.378521 3.870503 3.892718 2.425516 2.631273 2.672189 5.440805 3.922468 6.096067 6.231285 3.433637 3.415845 7.601100 2.152483 2.150379 1.079792 5.853310 6.026381 5.792421 6.306892 6.050114 7.270697 4.285936 8.146674 8.120027 7.900890 0.000000 0.982907 3.594749 1.729138 6.784070 6.528420 2.396886 5.990164 3.748192 3.176552 4.146694 5.170250 1.892674 4.298382 5.123570 2.448133 4.546183 3.832367 3.340172 4.872166 3.456494 5.844440 5.340371 5.717969 5.263726 5.637432 5.985977 4.849056 4.546411 0.000000 C10H12N2O5 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 0 228.11739999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;6;7;1;2;3;4;5;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9966,-2.1761,.3469;-3.0937,-2.3632,-.1793;-1.24,-3.43,.1243;-1.3809,3.5608,-.0969;-3.2095,2.4243,-.3197;-1.8839,-2.3723,-.0074;-1.9934,2.4961,-.1555;2.4201,.196,.45;.9095,.1695,.2925;3.078,-.0388,-.9334;2.9293,1.4744,1.1267;.2462,-1.085,.2304;.1561,1.3196,.1631;4.5929,-.2425,-.8711;-1.1622,-1.115,.049;-1.2326,1.2552,-.0237;-1.9062,.0552,-.0818;2.6903,-.6509,1.0884;2.8404,.8167,-1.5771;2.6191,-.9176,-1.397;2.8419,2.3463,.4711;2.378,1.6821,2.0481;3.9833,1.3666,1.3899;.6292,2.29,.2057;4.9882,-.4807,-1.8633;5.1134,.651,-.5165;4.8503,-1.0707,-.2022;-2.9761,.012,-.2211;.4167,-2.9686,.3032; 0.5050718 0.3838003 0.2300176 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= 446 RedAO= T EigKep= 1.26D-06 NBF= 446 NBsUse= 444 1.00D-06 EigRej= 8.67D-07 NBFU= 444 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= 462 462 462 462 462 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -874.027329265547 -874.027329266 1 8.707064998274e+02 -4.512011274749e+03 1.532141505237e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324183252 LenY= 11323968420 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 3.2307 383.77 0.0522 0.000 63 64 0.70181 -873.908604386 2 Singlet-A 3.7066 334.50 0.1756 0.000 62 64 -0.12085 62 65 -0.11522 63 65 0.68206 3 Singlet-A 3.8269 323.98 0.0000 0.000 61 64 0.27203 61 65 0.63982 4 Singlet-A 3.9382 314.82 0.0016 0.000 55 64 0.13494 57 64 -0.13450 58 64 0.20202 59 64 0.61504 60 64 0.11457 5 Singlet-A 4.1664 297.58 0.3446 0.000 62 64 0.65416 62 65 0.19660 63 65 0.14532 6 Singlet-A 4.3731 283.51 0.1365 0.000 62 64 -0.21559 62 65 0.65860 7 Singlet-A 4.4404 279.22 0.0001 0.000 53 64 0.30690 53 65 -0.14561 55 64 0.46423 55 65 0.15441 57 64 0.12515 57 65 -0.14767 58 65 -0.17866 59 64 -0.14928 60 64 0.13326 8 Singlet-A 4.4676 277.52 0.0006 0.000 53 64 -0.25739 53 65 -0.13136 55 65 0.42939 57 64 -0.19777 57 65 -0.18852 58 64 -0.20622 58 65 -0.26799 59 65 -0.12824 9 Singlet-A 4.7161 262.89 0.0001 0.000 61 64 0.63972 61 65 -0.26632 10 Singlet-A 4.9922 248.36 0.0004 0.000 58 64 -0.15555 60 64 0.65458 60 65 -0.13444 PT5012.600S 2023-05-18T21:23:21.000 -19.18942 -19.18804 -19.18601 -19.17728 -19.17663 -14.58428 -14.57261 -10.29513 -10.26424 -10.25334 -10.22845 -10.21694 -10.21378 -10.18618 -10.16636 -10.15775 -10.15348 -1.26444 -1.25366 -1.11203 -1.08455 -1.07809 -0.92110 -0.85592 -0.84015 -0.78537 -0.74414 -0.72501 -0.71826 -0.66746 -0.63889 -0.61816 -0.59610 -0.58079 -0.56819 -0.56308 -0.55799 -0.55736 -0.54899 -0.53799 -0.51785 -0.47504 -0.46163 -0.45761 -0.45024 -0.43483 -0.42088 -0.40565 -0.39068 -0.38482 -0.38162 -0.36246 -0.35597 -0.34919 -0.34254 -0.33959 -0.33464 -0.33354 -0.33076 -0.32774 -0.31900 -0.29768 -0.26731 -0.12456 -0.11362 -0.03035 -0.00951 0.00184 0.01694 0.01809 0.02756 0.03418 0.04329 0.04802 0.05528 0.05874 0.06151 0.06992 0.07820 0.08063 0.09022 0.09195 0.09398 0.09690 0.10496 0.10855 0.11102 0.11353 0.11828 0.12285 0.13233 0.13498 0.13625 0.14394 0.14867 0.15099 0.15129 0.16209 0.16486 0.16847 0.17754 0.17908 0.18090 0.18397 0.18658 0.19448 0.19741 0.20378 0.20492 0.20902 0.21522 0.21756 0.21946 0.22225 0.22352 0.22727 0.22769 0.23118 0.23986 0.24206 0.24957 0.25255 0.25459 0.25635 0.26100 0.26328 0.27151 0.27855 0.28010 0.28356 0.28515 0.29347 0.29552 0.30014 0.30201 0.31082 0.31393 0.31594 0.31647 0.32585 0.32642 0.33064 0.33739 0.34124 0.34989 0.35579 0.35936 0.37025 0.37229 0.38885 0.40064 0.40388 0.40731 0.41295 0.41965 0.42925 0.44097 0.44418 0.44774 0.46055 0.46693 0.48537 0.49334 0.51346 0.51476 0.52079 0.52927 0.54033 0.54784 0.56223 0.56821 0.57555 0.58642 0.58939 0.59749 0.61275 0.61966 0.62653 0.64082 0.65369 0.65506 0.66400 0.66890 0.67962 0.68102 0.68529 0.69585 0.69781 0.70961 0.71592 0.72425 0.73110 0.73441 0.74607 0.75471 0.75884 0.77058 0.78783 0.79870 0.80608 0.81836 0.83378 0.85308 0.86876 0.87352 0.89285 0.92055 0.93059 0.93311 0.94178 0.94931 0.95135 0.96243 0.98659 0.99382 1.00107 1.01357 1.02405 1.02834 1.04546 1.05090 1.05236 1.05720 1.09145 1.09414 1.10223 1.12460 1.14303 1.14715 1.15732 1.16481 1.17449 1.18370 1.19067 1.20276 1.21439 1.21937 1.23993 1.25460 1.26714 1.26907 1.27834 1.29879 1.31218 1.35455 1.37317 1.38456 1.39995 1.41778 1.42890 1.43658 1.45951 1.47352 1.47664 1.49668 1.49977 1.52791 1.53364 1.54197 1.55269 1.55679 1.56803 1.57057 1.58712 1.59462 1.60350 1.61260 1.62484 1.63835 1.65785 1.66775 1.67516 1.68335 1.68916 1.69528 1.71376 1.71876 1.72443 1.74980 1.75259 1.77277 1.78491 1.80697 1.83880 1.84475 1.85401 1.86123 1.87221 1.88179 1.89278 1.90262 1.92483 1.93686 1.95512 1.97058 1.98873 1.99614 2.02445 2.03118 2.05586 2.07744 2.09767 2.10884 2.12346 2.14766 2.16812 2.17433 2.18006 2.21703 2.23644 2.25327 2.25988 2.27197 2.27483 2.28877 2.30983 2.34052 2.37143 2.38618 2.39907 2.43185 2.46046 2.46712 2.47713 2.49465 2.49806 2.53349 2.53754 2.57883 2.58738 2.60089 2.60530 2.61207 2.63241 2.63605 2.65685 2.66635 2.68139 2.68953 2.71285 2.71503 2.72992 2.73794 2.75108 2.76260 2.76633 2.78013 2.79140 2.79531 2.80360 2.81943 2.82777 2.84331 2.86183 2.87245 2.88622 2.89884 2.91312 2.93128 2.94797 2.97294 3.00075 3.03733 3.05629 3.08598 3.08999 3.09638 3.10085 3.11575 3.14767 3.18501 3.19174 3.22806 3.24617 3.26553 3.29686 3.32588 3.33456 3.34810 3.37852 3.42560 3.45130 3.50219 3.53073 3.55126 3.58516 3.66381 3.69609 3.71740 3.76268 3.77348 3.79246 3.79531 3.80393 3.81472 3.82351 3.82639 3.84363 3.85783 3.89501 3.92357 4.04753 4.14178 4.16739 4.20117 4.33314 4.40756 4.50004 4.53603 4.69916 4.74667 4.82250 4.96075 4.97579 4.98610 4.99979 5.01385 5.10157 5.11742 5.16199 5.18701 5.49070 5.68873 5.75461 5.79018 6.22273 6.24201 23.53700 23.83470 23.86831 23.89266 23.91653 23.95964 23.98335 23.99761 24.08090 24.14838 35.37008 35.40579 49.87073 49.88344 49.95174 49.98648 49.99332 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 O O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.251998 -0.034050 -0.091188 -0.078537 -0.063982 -0.202515 -0.167243 0.802175 0.862348 -0.276241 -0.714900 -1.097257 -0.790789 -0.569029 0.411638 -0.083250 0.185221 0.162815 0.154016 0.152258 0.160826 0.158661 0.162825 0.190776 0.151831 0.145061 0.146000 0.208088 0.366441 -0.00000 6.2328 -1.4264 0.7003 6.4322 -113.8517 -125.6246 -97.9482 5.1526 -1.5793 1.1834 -1.3769 -13.1498 14.5267 5.1526 -1.5793 1.1834 50.3824 -41.7622 -1.0626 66.9547 -4.2229 8.1550 -10.2228 -3.9657 5.0262 -1.7408 -3629.9500 -2632.2243 -281.9233 32.9517 -6.7196 21.3801 1.4928 4.4990 -6.5730 -1137.8209 -604.8410 -406.8896 7.3970 -13.7187 -4.4789 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-05-18T00:00:00.000 0 Electronic spectrum dinoseb CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-874.0273293 RMSD=4.461e-09 PG=C01 [X(C10H12N2O5)] 0 -0.6471696294 -2.3503932783 0.2151373145 0 3.4066052412 -1.6079056289 0.4556330998 0 1.8067933744 -3.0571428874 0.5361227353 0 0.4989908472 3.6852796742 -0.7939959366 0 2.5295743448 3.0107296774 -0.467495573 0 2.2205709735 -1.8926982022 0.3828191447 0 1.3207385401 2.8036710074 -0.5500631945 0 -2.5347470369 -0.391279181 -0.2972121087 0 -1.0475857996 -0.0848439996 -0.2534759961 0 -3.0879769758 -0.4248441563 1.1501316257 0 -3.3184761267 0.5719318219 -1.197060739 0 -0.1365963013 -1.1367313274 0.0316592589 0 -0.5460733037 1.1885526991 -0.4376220087 0 -4.5286757628 -0.9294772605 1.2499285518 0 1.2520586824 -0.8482407444 0.1070937764 0 0.8306979792 1.4417142185 -0.3478031749 0 1.7402592452 0.442805786 -0.0793265206 0 -2.64206235 -1.3984909396 -0.7115660884 0 -3.0141150318 0.5855153142 1.5702355057 0 -2.4428353976 -1.0659430198 1.7588370841 0 -3.3945272831 1.5712143865 -0.7574933954 0 -2.8500327749 0.6653005283 -2.1809282509 0 -4.3344416689 0.2024749546 -1.3489254922 0 -1.2114704333 2.0112210084 -0.6559581172 0 -4.8359913438 -1.0051992 2.2973549061 0 -5.2337639873 -0.2612087814 0.7486082698 0 -4.6282277998 -1.9234623017 0.80076365 0 2.7994578063 0.6429242044 -0.01606481 0 0.0856987477 -2.9823599681 0.3872650883 Gaussian 16 18-May-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 81 C1[X(C10H12N2O5)] 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 0 228.11739999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;6;7;1;2;3;4;5;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.6472,-2.3504,.2151;3.4066,-1.6079,.4556;1.8068,-3.0571,.5361;.499,3.6853,-.794;2.5296,3.0107,-.4675;2.2206,-1.8927,.3828;1.3207,2.8037,-.5501;-2.5347,-.3913,-.2972;-1.0476,-.0848,-.2535;-3.088,-.4248,1.1501;-3.3185,.5719,-1.1971;-.1366,-1.1367,.0317;-.5461,1.1886,-.4376;-4.5287,-.9295,1.2499;1.2521,-.8482,.1071;.8307,1.4417,-.3478;1.7403,.4428,-.0793;-2.6421,-1.3985,-.7116;-3.0141,.5855,1.5702;-2.4428,-1.0659,1.7588;-3.3945,1.5712,-.7575;-2.85,.6653,-2.1809;-4.3344,.2025,-1.3489;-1.2115,2.0112,-.656;-4.836,-1.0052,2.2974;-5.2338,-.2612,.7486;-4.6282,-1.9235,.8008;2.7995,.6429,-.0161;.0857,-2.9824,.3873; oldchk=/home/apulgar/almacen/pesticidas/24_herbicides/dinoseb/gaussian/octanol/ #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 dinoseb CONF6 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 16 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 873 A 771 A 771 1118 873 63 63 1235.1561402088 29 29 29 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 -0.0288742067 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.128222 0.000000 2.573803 2.160131 0.000000 6.225864 6.167139 6.995700 0.000000 6.268918 4.790944 6.192636 2.164461 0.000000 2.908872 1.221919 1.245249 5.955046 4.986193 0.000000 5.569791 4.982396 5.980400 1.229637 1.229217 4.871945 0.000000 2.768317 6.111188 5.162388 5.105751 6.103279 5.032867 5.013622 0.000000 2.347902 4.760501 4.195892 4.110705 4.735447 3.788675 3.747058 1.519034 0.000000 3.246459 6.637888 5.591492 5.791294 6.780617 5.560939 5.722827 1.549837 2.499782 0.000000 4.203590 7.260152 6.514791 4.942515 6.378064 6.265099 5.188601 1.533537 2.545319 2.560470 0.000000 1.329408 3.599449 2.778350 4.933302 4.955709 2.500207 4.241344 2.532782 1.420447 3.235492 3.814924 0.000000 3.600063 4.923591 4.950767 2.729983 3.575029 4.221558 2.471080 2.543699 1.380929 3.403716 2.939930 2.407248 0.000000 4.260972 8.003740 6.721209 7.123976 8.263998 6.872554 7.168822 2.580514 3.884793 1.529780 3.115537 4.562619 4.816119 0.000000 2.423882 2.310983 2.317552 4.683149 4.105344 1.450838 3.711204 3.835645 2.449724 4.483648 4.960594 1.420310 2.771015 5.893179 0.000000 4.108658 4.071976 4.687622 2.311429 2.315668 3.685629 1.461498 3.832577 2.422236 4.591717 4.323587 2.779934 1.402732 6.074387 2.372419 0.000000 3.686256 2.695980 3.554271 3.544734 2.714393 2.428756 2.443619 4.361061 2.842679 5.057297 5.182355 2.455574 2.431426 6.553596 1.392801 1.377389 0.000000 2.396767 6.163813 4.909192 5.976432 6.800487 5.008705 5.778238 1.094386 2.116098 2.147730 2.139113 2.626454 3.340810 2.761656 4.017108 4.501017 4.795294 0.000000 4.007278 6.875979 6.130213 5.247861 6.384865 5.912143 5.311011 2.161315 2.764515 1.096708 2.784017 3.689643 3.238267 2.166032 4.732513 4.381157 5.034431 3.046526 0.000000 2.693926 6.017310 4.849665 6.143730 6.804460 4.931968 5.871067 2.165862 2.637931 1.094412 3.490947 2.882168 3.674900 2.151358 4.053134 4.630583 4.811803 2.500634 1.757625 0.000000 4.886000 7.604859 7.081587 4.430586 6.103383 6.695396 4.878085 2.191452 2.916281 2.777995 1.094335 4.309274 2.891788 3.401396 5.309617 4.247016 5.300872 3.063897 2.556294 3.767258 0.000000 4.437133 7.159919 6.551716 4.718031 6.113678 6.231146 4.962629 2.182694 2.743466 3.512975 1.093687 3.937715 2.936178 4.139074 4.934877 4.184608 5.053416 2.541950 3.755598 4.322588 1.772941 0.000000 4.749674 8.152160 7.203699 5.983306 7.468462 7.096258 6.275784 2.167382 3.476490 2.862253 1.091672 4.617509 4.019273 2.841317 5.867962 5.405241 6.210606 2.415257 3.226683 3.852953 1.762577 1.763493 0.000000 4.483405 5.971628 6.018246 2.397333 3.876848 5.300807 2.655423 2.766183 2.140640 3.566181 2.608413 3.396730 1.080374 4.825346 3.850681 2.142370 3.391923 3.698083 3.199703 4.100785 2.229272 2.611881 3.674876 0.000000 4.867382 8.467325 7.172099 7.747198 8.833099 7.365336 7.779499 3.521988 4.658949 2.169905 4.123243 5.218715 5.540401 1.094202 6.471957 6.715327 7.140897 3.744544 2.525531 2.453750 4.248273 5.175869 3.873679 5.563991 0.000000 5.068149 8.749595 7.578380 7.128736 8.511986 7.639546 7.351295 2.897473 4.308058 2.189155 2.854484 5.221271 5.048108 1.093185 6.543855 6.393728 7.058195 3.184719 2.513733 3.075295 3.001484 3.888802 2.328826 4.828622 1.763622 0.000000 4.046486 8.048430 6.539477 7.764639 8.785719 6.861608 7.717559 2.817055 4.160882 2.177220 3.454525 4.624416 5.280362 1.095293 6.017894 6.514867 6.850650 2.550998 3.080976 2.535584 4.020317 4.330607 3.037611 5.410915 1.768095 1.769882 0.000000 4.570847 2.378521 3.870503 3.892718 2.425516 2.631273 2.672189 5.440805 3.922468 6.096067 6.231285 3.433637 3.415845 7.601100 2.152483 2.150379 1.079792 5.853310 6.026381 5.792421 6.306892 6.050114 7.270697 4.285936 8.146674 8.120027 7.900890 0.000000 0.982907 3.594749 1.729138 6.784070 6.528420 2.396886 5.990164 3.748192 3.176552 4.146694 5.170250 1.892674 4.298382 5.123570 2.448133 4.546183 3.832367 3.340172 4.872166 3.456494 5.844440 5.340371 5.717969 5.263726 5.637432 5.985977 4.849056 4.546411 0.000000 C10H12N2O5 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 0 228.11739999999986 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;6;7;1;2;3;4;5;18;19;20;21;22;23;24;25;26;27;28;29/rA:29nO0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9966,-2.1761,.3469;-3.0937,-2.3632,-.1793;-1.24,-3.43,.1243;-1.3809,3.5608,-.0969;-3.2095,2.4243,-.3197;-1.8839,-2.3723,-.0074;-1.9934,2.4961,-.1555;2.4201,.196,.45;.9095,.1695,.2925;3.078,-.0388,-.9334;2.9293,1.4744,1.1267;.2462,-1.085,.2304;.1561,1.3196,.1631;4.5929,-.2425,-.8711;-1.1622,-1.115,.049;-1.2326,1.2552,-.0237;-1.9062,.0552,-.0818;2.6903,-.6509,1.0884;2.8404,.8167,-1.5771;2.6191,-.9176,-1.397;2.8419,2.3463,.4711;2.378,1.6821,2.0481;3.9833,1.3666,1.3899;.6292,2.29,.2057;4.9882,-.4807,-1.8633;5.1134,.651,-.5165;4.8503,-1.0707,-.2022;-2.9761,.012,-.2211;.4167,-2.9686,.3032; 0.5050718 0.3838003 0.2300176 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= 771 RedAO= T EigKep= 1.75D-06 NBF= 771 NBsUse= 766 1.00D-06 EigRej= 9.11D-07 NBFU= 766 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= 862 862 862 862 862 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 1 1 -874.030604966640 -874.086308343900 -0.055703377260 -874.086049645087 0.000258698813 -874.086732020966 -0.000682375879 -874.086761432341 -0.000029411374 -874.086763334515 -0.000001902175 -874.086764068664 -0.000000734149 -874.086764183334 -0.000000114670 -874.086764200925 -0.000000017591 -874.086764201109 -0.000000000184 -874.086764201198 -0.000000000089 -874.086764201183 0.000000000015 -874.086764201 12 8.703806229041e+02 -4.512210004625e+03 1.532606677100e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323081604 LenY= 11322318602 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. PT5354.400S 2023-05-18T21:34:31.000 -19.18762 -19.18611 -19.18421 -19.17542 -19.17476 -14.58111 -14.56949 -10.29180 -10.26066 -10.24991 -10.22536 -10.21430 -10.21121 -10.18473 -10.16534 -10.15634 -10.15239 -1.25780 -1.24709 -1.10741 -1.07881 -1.07229 -0.91709 -0.85187 -0.83733 -0.78329 -0.74079 -0.72323 -0.71556 -0.66542 -0.63638 -0.61633 -0.59355 -0.57794 -0.56521 -0.56137 -0.55544 -0.55432 -0.54577 -0.53585 -0.51508 -0.47268 -0.46065 -0.45612 -0.44832 -0.43278 -0.42007 -0.40379 -0.38972 -0.38391 -0.38072 -0.36181 -0.35409 -0.34801 -0.34032 -0.33845 -0.33370 -0.33222 -0.32915 -0.32737 -0.31749 -0.29605 -0.26580 -0.12195 -0.11098 -0.02899 -0.00742 0.00091 0.01540 0.01691 0.02657 0.03277 0.04126 0.04751 0.05412 0.05695 0.06034 0.06861 0.07585 0.07943 0.08910 0.09071 0.09317 0.09566 0.10388 0.10767 0.10951 0.11272 0.11714 0.12136 0.13016 0.13301 0.13510 0.14317 0.14811 0.14948 0.15033 0.15906 0.16384 0.16935 0.17461 0.17573 0.18065 0.18250 0.18290 0.19065 0.19389 0.20003 0.20160 0.20511 0.21179 0.21557 0.21705 0.21858 0.22003 0.22282 0.22502 0.22845 0.23386 0.23885 0.24410 0.24792 0.25125 0.25342 0.25780 0.26167 0.26555 0.27443 0.27805 0.27883 0.28507 0.28625 0.28998 0.29453 0.30133 0.30433 0.30709 0.31405 0.31543 0.31881 0.32281 0.32434 0.33278 0.34048 0.34233 0.34467 0.35145 0.35566 0.35795 0.36658 0.36778 0.36805 0.37771 0.39179 0.39236 0.39790 0.40358 0.40730 0.41046 0.41524 0.42022 0.42897 0.43230 0.43374 0.43832 0.44600 0.45409 0.46138 0.46359 0.46839 0.47289 0.47916 0.48772 0.49286 0.49902 0.50553 0.51106 0.51677 0.52164 0.52478 0.53745 0.54501 0.55188 0.56457 0.56734 0.57529 0.57862 0.58102 0.59106 0.59343 0.59824 0.60555 0.60748 0.61901 0.62389 0.63182 0.63463 0.63979 0.64576 0.65307 0.65566 0.66370 0.66815 0.67704 0.68115 0.69090 0.69110 0.69220 0.70220 0.71139 0.71195 0.71655 0.72422 0.72724 0.73755 0.73865 0.74215 0.75615 0.76141 0.76256 0.76972 0.77848 0.79703 0.80472 0.81043 0.81730 0.82611 0.83379 0.83911 0.84728 0.85296 0.85680 0.86812 0.87882 0.88361 0.89489 0.91876 0.92448 0.93229 0.94203 0.94559 0.95589 0.96070 0.96915 0.97779 0.98200 0.99392 0.99975 1.01545 1.02081 1.02229 1.02766 1.03364 1.03419 1.04048 1.04243 1.04551 1.05332 1.05578 1.05713 1.06578 1.07068 1.08547 1.09006 1.09787 1.10782 1.11414 1.11828 1.12153 1.12923 1.13254 1.13509 1.13836 1.14445 1.15941 1.16167 1.16978 1.17619 1.17868 1.18936 1.19296 1.20681 1.21085 1.21961 1.22323 1.22746 1.23795 1.24413 1.24998 1.26467 1.27317 1.27709 1.28367 1.28947 1.29192 1.30061 1.30910 1.31571 1.31950 1.32624 1.33118 1.33964 1.34755 1.35516 1.36093 1.36585 1.37154 1.38433 1.39609 1.40232 1.40580 1.41130 1.41713 1.42784 1.43629 1.44165 1.44353 1.44584 1.45699 1.46327 1.47409 1.48786 1.49714 1.50237 1.51185 1.52224 1.52589 1.52937 1.53598 1.54326 1.54833 1.55757 1.56777 1.57441 1.58196 1.58722 1.59332 1.59738 1.60415 1.61317 1.62884 1.63011 1.64338 1.65720 1.66201 1.67066 1.67829 1.69409 1.70349 1.70725 1.71457 1.71945 1.73120 1.74837 1.75735 1.76365 1.77890 1.78617 1.81019 1.82753 1.85538 1.86793 1.87623 1.89939 1.90784 1.93244 1.93577 1.95522 1.96372 1.96762 1.98101 2.00395 2.03311 2.03877 2.04403 2.05312 2.06129 2.06735 2.08069 2.08930 2.10149 2.11101 2.12695 2.14178 2.15109 2.16120 2.18420 2.20148 2.22251 2.24123 2.26649 2.28596 2.29392 2.30910 2.32216 2.33211 2.34837 2.35463 2.36546 2.37180 2.37946 2.39168 2.41367 2.42480 2.44343 2.48519 2.48900 2.52437 2.55025 2.56380 2.57253 2.60290 2.62147 2.63969 2.65746 2.69313 2.71507 2.71764 2.73701 2.74775 2.75110 2.76525 2.77774 2.78450 2.79100 2.80752 2.80935 2.81508 2.83705 2.84451 2.86444 2.87688 2.88154 2.88966 2.91104 2.92038 2.93145 2.94527 2.97742 2.98796 3.00737 3.01347 3.02111 3.03399 3.05088 3.05837 3.06422 3.06849 3.09205 3.11381 3.12386 3.13032 3.14179 3.15895 3.16406 3.17176 3.18170 3.18323 3.19217 3.19437 3.20592 3.22578 3.23796 3.25555 3.26682 3.27407 3.28186 3.29564 3.29986 3.30341 3.31754 3.32993 3.34595 3.35328 3.36361 3.37294 3.38154 3.38266 3.40170 3.40406 3.41360 3.42102 3.42198 3.43424 3.43496 3.44521 3.45405 3.47562 3.48010 3.49329 3.50124 3.51215 3.53077 3.53871 3.54520 3.55594 3.57073 3.58269 3.59214 3.60770 3.61433 3.63138 3.64569 3.64680 3.65495 3.66916 3.69369 3.69937 3.71735 3.73502 3.74552 3.75449 3.76964 3.79901 3.80515 3.82353 3.84411 3.85894 3.87123 3.88008 3.88992 3.90377 3.91074 3.91992 3.93690 3.96244 3.97434 3.97725 3.97940 3.99611 4.02403 4.03651 4.04868 4.05278 4.07553 4.08633 4.09752 4.09860 4.11762 4.12612 4.14652 4.17482 4.17893 4.19338 4.24633 4.26374 4.29438 4.30776 4.31409 4.32598 4.33474 4.33904 4.34420 4.35685 4.36358 4.36855 4.37357 4.38268 4.39476 4.41754 4.41911 4.44154 4.46991 4.48326 4.49820 4.50809 4.52531 4.53451 4.54207 4.55606 4.56882 4.59061 4.61258 4.61640 4.62922 4.66061 4.67075 4.68668 4.71084 4.73010 4.75305 4.75664 4.77008 4.77158 4.79431 4.80872 4.82052 4.83480 4.84288 4.87001 4.89400 4.91491 4.95344 4.97263 5.00115 5.01490 5.02368 5.03311 5.04080 5.04355 5.06439 5.07250 5.07942 5.08536 5.14012 5.14724 5.15685 5.18760 5.25691 5.26999 5.29583 5.31744 5.32430 5.36779 5.38463 5.39188 5.40103 5.44592 5.46648 5.47271 5.48285 5.52404 5.54272 5.55508 5.55995 5.57285 5.59222 5.60849 5.62035 5.63412 5.65514 5.66013 5.69648 5.70923 5.71549 5.75660 5.77120 5.78520 5.80027 5.82310 5.85532 5.86335 5.87387 5.88594 5.94766 5.98393 6.01940 6.04553 6.23814 6.25538 6.31373 6.34779 6.39996 6.42299 6.45330 6.57611 6.77627 6.94077 6.96887 7.08570 7.10661 7.11769 7.14171 7.15957 7.17159 7.19517 7.19994 7.20996 7.22902 7.25764 7.29564 7.31564 7.33443 7.36185 7.39059 7.41103 7.44997 7.47238 7.48370 7.49813 7.53032 7.54484 7.56500 7.61779 7.62910 7.65966 7.71958 7.73816 7.75614 7.79753 7.82271 7.82718 7.84529 7.91551 7.94580 7.95384 7.99990 8.02929 8.09226 8.12093 8.12698 8.15049 8.19309 8.25155 8.29816 8.32153 8.37618 8.45077 8.48906 8.51896 8.59706 8.68907 8.94053 9.35457 10.30490 10.32170 10.35639 10.37767 10.72492 10.75755 11.18251 11.22483 11.27774 11.29135 14.27641 14.28593 14.28877 14.29664 14.33568 14.34669 14.35573 14.39642 14.42009 14.50086 14.54767 14.57223 14.58742 14.58957 14.59542 14.64201 14.65562 14.83556 14.85795 14.91020 14.96346 14.98125 15.13851 15.42137 15.43633 24.18755 24.30913 24.37654 24.48901 24.53468 24.89458 24.98072 25.28818 25.42467 25.75704 36.10618 36.12564 50.26053 50.32601 50.33772 50.48732 50.50806 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 O O O O O N N C C C C C C C C C C H H H H H H H H H H H H -0.796603 -0.432140 -0.523792 -0.474856 -0.454672 -0.011845 -0.005268 0.038583 0.949974 -0.137546 -0.564688 0.152764 -0.486895 -0.536794 0.814935 0.682248 -0.419423 0.136557 0.155746 0.153915 0.175111 0.159609 0.155140 0.184595 0.145999 0.156791 0.149830 0.213530 0.419194 -0.00000 6.1681 -1.5039 0.6998 6.3873 -112.8651 -124.1682 -97.5986 5.1601 -1.4875 1.1168 -1.3211 -12.6243 13.9454 5.1601 -1.4875 1.1168 45.1414 -43.0764 -0.9642 64.7674 -4.9884 7.8253 -10.3316 -4.0613 5.0126 -1.8462 -3609.6617 -2594.9828 -281.0144 32.2905 -4.4330 23.2209 0.5073 4.7929 -6.7520 -1128.3466 -603.5986 -405.7061 6.6549 -13.3027 -4.4371 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR APULGAR 2023-05-18T00:00:00.000 0 Single Point dinoseb CONF6 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-874.0867642 RMSD=3.231e-09 Dipole=-2.2580057,-1.1018673,0.047356 Quadrupole=0.1693522,-9.9096679,9.7403157,-1.9171564,-0.166879,3.8278914 PG=C01 [X(C10H12N2O5)] 0 -0.6471696294 -2.3503932783 0.2151373145 0 3.4066052412 -1.6079056289 0.4556330998 0 1.8067933744 -3.0571428874 0.5361227353 0 0.4989908472 3.6852796742 -0.7939959366 0 2.5295743448 3.0107296774 -0.467495573 0 2.2205709735 -1.8926982022 0.3828191447 0 1.3207385401 2.8036710074 -0.5500631945 0 -2.5347470369 -0.391279181 -0.2972121087 0 -1.0475857996 -0.0848439996 -0.2534759961 0 -3.0879769758 -0.4248441563 1.1501316257 0 -3.3184761267 0.5719318219 -1.197060739 0 -0.1365963013 -1.1367313274 0.0316592589 0 -0.5460733037 1.1885526991 -0.4376220087 0 -4.5286757628 -0.9294772605 1.2499285518 0 1.2520586824 -0.8482407444 0.1070937764 0 0.8306979792 1.4417142185 -0.3478031749 0 1.7402592452 0.442805786 -0.0793265206 0 -2.64206235 -1.3984909396 -0.7115660884 0 -3.0141150318 0.5855153142 1.5702355057 0 -2.4428353976 -1.0659430198 1.7588370841 0 -3.3945272831 1.5712143865 -0.7574933954 0 -2.8500327749 0.6653005283 -2.1809282509 0 -4.3344416689 0.2024749546 -1.3489254922 0 -1.2114704333 2.0112210084 -0.6559581172 0 -4.8359913438 -1.0051992 2.2973549061 0 -5.2337639873 -0.2612087814 0.7486082698 0 -4.6282277998 -1.9234623017 0.80076365 0 2.7994578063 0.6429242044 -0.01606481 0 0.0856987477 -2.9823599681 0.3872650883