Gaussian 16 GINC-BELVIS26 APULGAR Optimization desmedipham CONF15 octanol EM64L-G16RevC.01 11-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 79 79 580 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C16H16N2O4)] C1[X(C16H16N2O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 284.1821999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.8783,.3873,.8385;-5.4655,-.8386,-.3214;2.1066,1.0143,-.9506;-3.4188,-1.6341,.1601;-3.7946,.5842,-.2738;2.9435,-.3406,.6973;-2.5459,1.1658,-.0684;-.2086,1.1419,.4501;-1.3885,.4494,.2345;-2.4762,2.5567,-.1754;-.1259,2.5202,.364;-1.2805,3.2166,.0394;4.2551,-.5847,.2771;4.9356,-1.6189,.9225;4.9142,.1557,-.7033;2.003,.4133,.0882;-4.1572,-.7163,-.1172;6.2493,-1.9082,.5976;6.2308,-.1499,-1.0211;6.9083,-1.1757,-.3802;-6.0396,-2.1464,-.1816;-7.5291,-2.0106,-.3693;-1.3903,-.6257,.3195;-3.3662,3.1255,-.4162;.8,3.0449,.5554;-1.2491,4.2951,-.0396;-4.5404,1.2266,-.499;2.6556,-.8225,1.5374;4.4325,-2.1999,1.6867;4.4257,.9685,-1.2163;6.7567,-2.7135,1.1128;6.7303,.4349,-1.7828;7.9349,-1.4005,-.6368;-5.8104,-2.5484,.8073;-5.6127,-2.8192,-.9283;-7.9915,-2.9922,-.2641;-7.7802,-1.6293,-1.3595;-7.971,-1.3533,.3801; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4134049/Gau-20175.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4134049/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/desme #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 desmedipham CONF15 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 18 18 19 19 20 21 21 21 22 22 22 8 16 17 21 16 17 7 17 27 13 16 28 9 10 9 11 23 12 24 12 25 26 14 15 18 29 19 30 20 31 20 32 33 22 34 35 36 37 38 1.379 1.3522 1.3298 1.4351 1.2047 1.2103 1.3927 1.3591 1.0098 1.3988 1.3505 1.0103 1.3944 1.3968 1.385 1.3834 1.0785 1.3825 1.0833 1.3869 1.0813 1.0818 1.3961 1.3942 1.3839 1.0838 1.3884 1.0782 1.3881 1.0823 1.3864 1.0824 1.0818 1.5074 1.0918 1.092 1.0901 1.0904 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 8 17 7 7 17 13 13 16 5 5 9 1 1 9 7 7 8 7 7 12 8 8 12 10 10 11 6 6 14 13 13 18 13 13 19 1 1 3 2 2 4 14 14 20 15 15 20 18 18 19 2 2 2 22 22 34 21 21 21 36 36 37 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 16 21 17 27 27 16 28 28 9 10 10 9 11 11 8 23 23 12 24 24 12 25 25 11 26 26 14 15 15 18 29 29 19 30 30 3 6 6 4 5 5 20 31 31 20 32 32 19 33 33 22 34 35 34 35 35 36 37 38 37 38 38 119.2617 117.5483 128.4473 115.4396 115.9279 127.9478 115.7036 116.2854 124.1722 116.6945 119.1332 116.2126 121.0333 122.6444 118.9465 121.8606 119.1865 120.4344 119.9237 119.6376 117.7146 121.5755 120.7045 121.1105 119.3126 119.575 116.5806 124.1848 119.212 120.6002 119.7899 119.6098 119.4976 121.3844 119.1159 124.0264 108.5567 127.4152 124.4504 109.4442 126.1049 120.3789 119.2666 120.3543 121.3588 118.6718 119.9685 118.9519 120.5297 120.5183 107.524 109.8635 109.7839 110.6972 110.8928 108.0813 109.0277 111.8505 111.6645 107.7507 107.7253 108.6627 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 16 16 8 8 21 21 17 17 17 17 17 27 27 7 7 27 27 16 16 28 28 13 13 28 28 5 5 10 10 5 5 9 9 1 1 11 11 1 1 9 9 7 7 24 24 8 8 25 25 6 6 15 15 6 6 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 32 2 2 2 34 34 34 35 35 35 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 8 8 16 16 17 17 21 21 21 7 7 7 7 17 17 17 17 13 13 13 13 16 16 16 16 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 9 11 3 6 4 5 22 34 35 9 10 9 10 2 4 2 4 14 15 14 15 1 3 1 3 8 23 8 23 12 24 12 24 7 23 7 23 12 25 12 25 11 26 11 26 10 26 10 26 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 33 36 37 38 36 37 38 36 37 38 122.0966 -61.6121 -3.556 176.8915 1.0313 -179.1974 176.3218 55.7812 -62.9468 6.0438 -173.8115 -179.1512 0.9936 175.465 -4.7684 0.6813 -179.5521 -166.6897 15.061 10.2875 -167.9618 -179.5465 0.9205 3.4913 -176.0417 -178.4138 0.6631 1.4381 -179.485 178.7262 -0.5172 -1.1367 179.62 175.5452 -3.5568 -0.6808 -179.7827 -176.4558 2.6983 -0.4076 178.7465 0.0346 -179.4642 179.2801 -0.2186 0.7316 -179.771 -178.4303 1.0671 -178.2537 1.6105 0.0871 179.9512 178.3383 -1.1355 0.1321 -179.3417 -0.2436 179.8895 179.892 0.0251 -0.2006 -179.8654 179.2853 -0.3795 0.1757 -179.9401 -179.9588 -0.0746 0.0465 -179.8377 179.707 -0.1772 -179.7901 61.1484 -60.8744 -59.7771 -178.8386 59.1386 60.1797 -58.8818 179.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 602 A 580 A 920 602 1628.0273927879 38 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= 580 RedAO= T EigKep= 1.60D-06 NBF= 580 NBsUse= 579 1.00D-06 EigRej= 6.75D-07 NBFU= 579 Berny optimization. local minimum Step number 50 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00145 0.00234 0.00413 0.00626 0.00795 0.01186 0.01417 0.01617 0.01822 0.02041 0.02081 0.02099 0.02131 0.02189 0.02210 0.02229 0.02237 0.02252 0.02261 0.02274 0.02277 0.02282 0.02298 0.02301 0.02335 0.02344 0.02411 0.02687 0.03835 0.05344 0.05549 0.05691 0.05943 0.07661 0.08121 0.11296 0.13537 0.14422 0.14995 0.15654 0.15722 0.15925 0.15956 0.15990 0.15999 0.16006 0.16031 0.16054 0.16090 0.16199 0.16422 0.20462 0.21059 0.21851 0.21961 0.22045 0.22331 0.22618 0.23359 0.23835 0.24289 0.24499 0.25060 0.25605 0.26879 0.30003 0.31185 0.32264 0.32973 0.34569 0.34683 0.34766 0.34784 0.34929 0.35627 0.35658 0.35714 0.35767 0.35779 0.35808 0.35907 0.36134 0.36398 0.38201 0.39075 0.42443 0.43103 0.43379 0.43808 0.44502 0.45746 0.46075 0.46531 0.47158 0.47248 0.47802 0.48010 0.48116 0.48524 0.48890 0.50908 0.52629 0.55749 0.57581 0.59695 0.62691 0.98390 1.00287 -1.51191689e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.64964 2.59597 2.54982 2.75303 2.29392 2.30434 2.65625 2.58057 1.91270 2.66680 2.56345 1.91302 2.64404 2.65435 2.62394 2.61835 2.03822 2.62465 2.05029 2.63703 2.04614 2.04831 2.65133 2.64634 2.62715 2.05136 2.63618 2.03923 2.63773 2.04935 2.63298 2.04974 2.04851 2.85618 2.06399 2.06399 2.06658 2.06578 2.06586 2.05069 2.03308 2.24318 2.02730 2.01250 2.24329 2.02649 2.01338 2.15550 2.04334 2.08432 2.06669 2.06676 2.14857 2.06825 2.12383 2.09109 2.10191 2.08566 2.09562 2.05588 2.09802 2.12929 2.10744 2.08518 2.09057 2.03601 2.16118 2.08599 2.10032 2.08677 2.09609 2.08445 2.10115 2.09759 2.15820 1.89525 2.22971 2.16691 1.91020 2.20608 2.10129 2.08250 2.09940 2.11546 2.07315 2.09458 2.07886 2.10163 2.10269 1.86945 1.89428 1.89364 1.95336 1.95366 1.89761 1.90631 1.93764 1.93755 1.89088 1.89075 1.89954 1.39045 -1.80136 0.05529 -3.09231 -0.00219 3.14093 3.13526 1.02325 -1.03592 0.09601 -3.05231 -3.06875 0.06612 3.13745 -0.00257 0.01886 -3.12116 3.12734 -0.01469 -0.00668 3.13447 -3.12034 0.01492 0.01374 -3.13419 3.13351 -0.00418 -0.00121 -3.13889 -3.13349 0.00989 0.00166 -3.13815 3.08834 -0.05708 -0.00053 3.13723 -3.08710 0.05450 0.00177 -3.13982 -0.00039 -3.14154 3.13941 -0.00174 -0.00129 3.13986 3.14031 -0.00173 -3.14157 0.00093 0.00044 -3.14024 3.14133 -0.00097 -0.00071 3.14017 0.00032 3.14142 3.14100 -0.00108 0.00023 3.14147 -3.14065 0.00058 -0.00080 3.14153 3.14129 0.00043 0.00052 3.14138 -3.14071 0.00015 3.13964 1.05565 -1.05978 -1.06936 3.12983 1.01441 1.06607 -1.01792 -3.13334 -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 0.00001 -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 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-0.00000 -0.00014 -0.00012 0.00001 0.00003 0.00007 0.00006 -0.00008 -0.00009 -0.00004 -0.00007 -0.00011 -0.00013 -0.00011 -0.00011 -0.00005 -0.00004 0.00002 0.00001 -0.00000 -0.00000 -0.00003 -0.00004 -0.00001 -0.00002 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00000 -0.00003 -0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00003 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00002 2.64961 2.59601 2.54983 2.75304 2.29391 2.30434 2.65625 2.58056 1.91269 2.66681 2.56344 1.91302 2.64403 2.65436 2.62396 2.61834 2.03822 2.62464 2.05030 2.63704 2.04614 2.04830 2.65133 2.64634 2.62715 2.05136 2.63618 2.03924 2.63772 2.04935 2.63298 2.04974 2.04851 2.85618 2.06399 2.06399 2.06658 2.06578 2.06586 2.05072 2.03309 2.24319 2.02729 2.01249 2.24329 2.02649 2.01338 2.15550 2.04334 2.08433 2.06670 2.06676 2.14855 2.06826 2.12383 2.09109 2.10190 2.08566 2.09562 2.05589 2.09803 2.12927 2.10744 2.08519 2.09056 2.03601 2.16118 2.08599 2.10032 2.08678 2.09609 2.08445 2.10114 2.09759 2.15821 1.89524 2.22972 2.16691 1.91019 2.20608 2.10129 2.08250 2.09940 2.11546 2.07315 2.09458 2.07887 2.10163 2.10269 1.86945 1.89429 1.89363 1.95337 1.95366 1.89761 1.90632 1.93763 1.93756 1.89088 1.89075 1.89953 1.39021 -1.80161 0.05530 -3.09230 -0.00223 3.14088 3.13526 1.02325 -1.03592 0.09587 -3.05243 -3.06874 0.06614 3.13752 -0.00251 0.01878 -3.12125 3.12730 -0.01476 -0.00679 3.13434 -3.12045 0.01482 0.01369 -3.13423 3.13352 -0.00417 -0.00121 -3.13890 -3.13352 0.00985 0.00165 -3.13817 3.08834 -0.05708 -0.00051 3.13726 -3.08710 0.05450 0.00175 -3.13984 -0.00038 -3.14152 3.13942 -0.00172 -0.00128 3.13986 3.14031 -0.00174 -3.14159 0.00091 0.00044 -3.14024 3.14135 -0.00095 -0.00072 3.14017 0.00032 3.14142 3.14100 -0.00109 0.00024 3.14146 -3.14065 0.00057 -0.00080 3.14153 3.14129 0.00043 0.00052 3.14138 -3.14070 0.00016 3.13960 1.05562 -1.05981 -1.06940 3.12980 1.01438 1.06604 -1.01794 -3.13336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001776 0.000364 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.628309e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 18 18 19 19 20 21 21 21 22 22 22 8 16 17 21 16 17 7 17 27 13 16 28 9 10 9 11 23 12 24 12 25 26 14 15 18 29 19 30 20 31 20 32 33 22 34 35 36 37 38 1.4021 1.3737 1.3493 1.4568 1.2139 1.2194 1.4056 1.3656 1.0122 1.4112 1.3565 1.0123 1.3992 1.4046 1.3885 1.3856 1.0786 1.3889 1.085 1.3955 1.0828 1.0839 1.403 1.4004 1.3902 1.0855 1.395 1.0791 1.3958 1.0845 1.3933 1.0847 1.084 1.5114 1.0922 1.0922 1.0936 1.0932 1.0932 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 8 17 7 7 17 13 13 16 5 5 9 1 1 9 7 7 8 7 7 12 8 8 12 10 10 11 6 6 14 13 13 18 13 13 19 1 1 3 2 2 4 14 14 20 15 15 20 18 18 19 2 2 2 22 22 34 21 21 21 36 36 37 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 16 21 17 27 27 16 28 28 9 10 10 9 11 11 8 23 23 12 24 24 12 25 25 11 26 26 14 15 15 18 29 29 19 30 30 3 6 6 4 5 5 20 31 31 20 32 32 19 33 33 22 34 35 34 35 35 36 37 38 37 38 38 117.4961 116.487 128.5245 116.1558 115.3077 128.5311 116.1095 115.3582 123.5012 117.0749 119.4229 118.4127 118.4166 123.104 118.5023 121.6865 119.8108 120.4304 119.4994 120.0701 117.793 120.208 121.9991 120.7473 119.4718 119.7808 116.6548 123.8267 119.5184 120.3392 119.5634 120.0974 119.4302 120.3867 120.1831 123.6559 108.5899 127.7532 124.1547 109.4462 126.399 120.3951 119.3183 120.2866 121.2069 118.7827 120.0104 119.1102 120.4146 120.4752 107.1116 108.5344 108.4973 111.9195 111.9367 108.7249 109.2237 111.0186 111.0136 108.3394 108.3318 108.8354 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 16 16 8 8 21 21 17 17 17 17 17 27 27 7 7 27 27 16 16 28 28 13 13 28 28 5 5 10 10 5 5 9 9 1 1 11 11 1 1 9 9 7 7 24 24 8 8 25 25 6 6 15 15 6 6 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 32 2 2 2 34 34 34 35 35 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 8 8 16 16 17 17 21 21 21 7 7 7 7 17 17 17 17 13 13 13 13 16 16 16 16 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 9 11 3 6 4 5 22 34 35 9 10 9 10 2 4 2 4 14 15 14 15 1 3 1 3 8 23 8 23 12 24 12 24 7 23 7 23 12 25 12 25 11 26 11 26 10 26 10 26 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 33 36 37 38 36 37 38 36 37 79.667 -103.2101 3.1681 -177.1764 -0.1255 179.9621 179.637 58.6278 -59.354 5.5012 -174.8844 -175.8262 3.7882 179.7627 -0.1472 1.0806 -178.8293 179.1836 -0.8416 -0.3828 179.592 -178.7822 0.8551 0.787 -179.5757 179.5368 -0.2394 -0.0691 -179.8452 -179.5356 0.5666 0.0953 -179.8025 176.9489 -3.2706 -0.0302 179.7503 -176.8775 3.1225 0.1015 -179.8984 -0.0225 -179.9969 179.8747 -0.0998 -0.0737 179.9007 179.9263 -0.0994 -179.9987 0.0532 0.0254 -179.9227 179.9849 -0.0558 -0.041 179.9183 0.0185 179.9902 179.9663 -0.0619 0.0134 179.9928 -179.946 0.0335 -0.0459 179.9963 179.9826 0.0248 0.03 179.9878 -179.9492 0.0086 179.888 60.4843 -60.7207 -61.27 179.3262 58.1213 61.0815 -58.3223 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0315934076 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 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0.4653776 0.1054893 0.0905699 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= 571 571 571 571 571 MxSgAt= 38 MxSgA2= 38. 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= 580 RedAO= T EigKep= 1.80D-06 NBF= 580 NBsUse= 579 1.00D-06 EigRej= 9.92D-07 NBFU= 579 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= 577 577 577 577 577 MxSgAt= 38 MxSgA2= 38. 1 1.36776852e+00 7.48478317e-02 -8.75438443e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002249729 -0.007100444 0.011815826 -0.012344752 0.005572433 -0.002864625 0.002632451 0.007909769 -0.014680249 0.009559089 -0.013014098 0.004328864 -0.002796918 0.002280475 -0.001335379 0.000238660 -0.001705678 0.003801670 0.003103305 0.001885117 0.000277272 -0.007195448 0.004506241 -0.002366499 0.000513120 -0.005151203 0.000905972 -0.003010742 0.004218305 -0.000900500 0.003500125 0.003272469 0.001853462 -0.000179079 0.004918172 -0.000715159 0.002725134 -0.000889148 -0.000620761 -0.000823555 -0.003672338 0.003854636 -0.001239361 0.004477088 -0.003292841 0.004497809 -0.003409987 0.003234281 0.003147096 0.006612455 -0.001573897 0.002179440 -0.003847861 0.002624964 0.002430082 0.002598216 -0.003615351 0.004745230 -0.000928408 -0.001450518 -0.005158863 -0.010114379 0.000943485 -0.003409323 -0.000437869 -0.000442349 -0.000347976 -0.000024569 -0.000094430 -0.001349297 -0.000052800 -0.000330508 0.001572060 -0.001520337 -0.000163987 0.000117383 0.001659050 -0.000060511 -0.002590729 -0.000021704 -0.000442335 -0.002182755 -0.000197502 0.001212790 -0.001246622 -0.000141348 0.000637203 -0.002155295 0.000162226 0.000480698 0.000811529 -0.001196343 0.000728961 0.000803123 0.000871739 -0.001230005 0.001529704 -0.000380978 -0.000399383 0.001966819 0.001359468 0.001001534 0.002158155 0.000981561 -0.000955501 -0.000887769 -0.002468151 0.000243509 0.000688905 0.001229277 -0.001897249 0.000248992 0.001761085 0.001486911 0.014680249 0.003790339 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1030.13586959390 -1030.13587175283 -0.000002158932 -1030.13587177305 -0.000000020221 -1030.13587177390 -0.000000000846 -1030.13587177679 -0.000000002893 -1030.13587177682 -0.000000000031 -1030.13587177683 -0.000000000009 -1030.13587177680 0.000000000034 -1030.13587178 8 1.025914327164e+03 -5.672414168387e+03 1.982706219222e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774132554 LenY= 3773769548 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) PT291182S 2022-09-11T06:40:29.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.061752 -0.108382 -0.362370 -0.423669 -0.403432 -0.285965 0.159534 0.161646 0.249097 -0.826658 0.192149 -0.304992 0.167456 -0.556374 0.477377 0.028260 0.254442 -0.256308 -0.434200 -0.155961 0.010539 -0.499565 0.173249 0.150551 0.165145 0.163692 0.359978 0.350549 0.150357 0.163490 0.159054 0.159238 0.155667 0.177471 0.179300 0.164383 0.153538 0.153466 -0.00000 -19.18180 -19.17080 -19.11809 -19.11355 -14.36504 -14.36268 -10.34239 -10.33650 -10.24524 -10.23723 -10.23141 -10.22634 -10.18519 -10.18153 -10.18048 -10.17941 -10.17872 -10.17836 -10.17762 -10.17491 -10.17235 -10.16131 -1.12987 -1.12099 -1.04133 -1.02959 -0.96380 -0.96033 -0.86641 -0.85540 -0.78551 -0.77274 -0.75489 -0.75406 -0.74538 -0.67717 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0.23726 0.24037 0.24268 0.24732 0.24966 0.25441 0.25707 0.25916 0.26104 0.26364 0.26647 0.27114 0.27464 0.27732 0.28202 0.28573 0.28684 0.28927 0.29194 0.29517 0.29997 0.30495 0.30995 0.31279 0.31445 0.31865 0.32084 0.32292 0.32646 0.32937 0.33585 0.33966 0.34342 0.35321 0.35739 0.36384 0.37088 0.37415 0.37757 0.38359 0.38635 0.38978 0.40220 0.41215 0.41523 0.41750 0.43054 0.43532 0.44319 0.46092 0.46702 0.47678 0.48307 0.48740 0.49355 0.50232 0.50456 0.51835 0.52275 0.53220 0.53420 0.53689 0.54096 0.54404 0.55159 0.55982 0.56282 0.56658 0.56962 0.57558 0.58016 0.58646 0.59056 0.59721 0.59940 0.61059 0.61434 0.61642 0.62826 0.63355 0.63579 0.63884 0.64747 0.65394 0.66101 0.66322 0.67030 0.67747 0.68162 0.68830 0.69447 0.69983 0.70293 0.70542 0.70598 0.71520 0.71695 0.72205 0.72986 0.73375 0.73962 0.74429 0.74927 0.75302 0.75748 0.76062 0.78900 0.79359 0.79869 0.82348 0.82940 0.83410 0.83871 0.84547 0.85188 0.86291 0.86348 0.86613 0.87470 0.88473 0.88755 0.88861 0.89551 0.90866 0.91583 0.92044 0.93005 0.93686 0.94744 0.95987 0.97538 0.98211 0.98854 0.99183 1.00653 1.01027 1.01653 1.02420 1.02553 1.03206 1.03851 1.05556 1.06735 1.07828 1.07914 1.09622 1.09913 1.10234 1.10868 1.11685 1.12239 1.12865 1.13837 1.14432 1.14805 1.15360 1.16711 1.18369 1.19638 1.20786 1.21503 1.22754 1.23734 1.23995 1.25259 1.25939 1.26752 1.28276 1.31919 1.33370 1.34594 1.36427 1.37541 1.37735 1.41132 1.42335 1.43164 1.46095 1.46257 1.48600 1.49400 1.50713 1.50905 1.51976 1.52204 1.52926 1.53456 1.55433 1.55731 1.56019 1.56208 1.56590 1.56652 1.56941 1.57177 1.57298 1.58942 1.60011 1.61750 1.62642 1.65140 1.65523 1.66022 1.66177 1.66299 1.67052 1.67438 1.67739 1.68322 1.71763 1.73816 1.73898 1.74510 1.76113 1.76519 1.77348 1.77996 1.78052 1.79164 1.79982 1.81667 1.82478 1.85074 1.85535 1.85581 1.87603 1.87915 1.89727 1.90199 1.90550 1.91398 1.91895 1.92723 1.93050 1.94265 1.95026 1.95793 1.96305 1.96824 1.98379 1.99614 2.00083 2.00207 2.01604 2.02226 2.02844 2.04655 2.05552 2.05904 2.08070 2.08209 2.09219 2.10911 2.15460 2.15814 2.18299 2.19535 2.22563 2.23031 2.23841 2.24775 2.24830 2.25823 2.27574 2.34534 2.35686 2.37028 2.39124 2.39651 2.41230 2.41534 2.41800 2.42210 2.44898 2.45540 2.45784 2.46789 2.48434 2.49437 2.50411 2.51539 2.55449 2.59312 2.61015 2.61610 2.61995 2.63802 2.64057 2.64237 2.66449 2.67463 2.68191 2.68716 2.69473 2.69622 2.70559 2.71207 2.72005 2.72508 2.73852 2.75057 2.75613 2.76708 2.77462 2.77743 2.78410 2.79484 2.80426 2.80697 2.81640 2.82260 2.82626 2.82817 2.83830 2.84104 2.86408 2.87180 2.87843 2.89023 2.89529 2.90369 2.90546 2.91344 2.93400 2.93553 2.95709 2.99265 3.01043 3.01160 3.04395 3.06375 3.06952 3.07526 3.10147 3.10728 3.12789 3.14157 3.14991 3.19483 3.20172 3.20414 3.27550 3.28818 3.32487 3.33447 3.34986 3.35880 3.36224 3.36613 3.38933 3.40082 3.42669 3.43926 3.48886 3.51981 3.53700 3.55283 3.56677 3.63075 3.63745 3.64548 3.66994 3.70299 3.80538 3.81249 3.82020 3.86473 3.87086 3.89237 3.90395 3.90760 3.91209 3.99630 4.01902 4.05221 4.06206 4.10016 4.10829 4.14895 4.15255 4.16848 4.17677 4.20393 4.26258 4.80215 4.81126 4.84694 4.84892 4.98588 5.03975 5.04776 5.05330 5.06348 5.12766 5.25995 5.27423 5.41137 5.47008 5.72525 5.77544 5.88035 5.92155 23.60765 23.62526 23.84057 23.85646 23.85918 23.94393 23.94846 23.95086 23.95768 23.97437 24.06616 24.07109 24.09709 24.10016 24.18857 24.19409 35.62881 35.64048 49.91285 49.94186 50.01923 50.02145 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.046783 -0.128696 -0.334519 -0.420017 -0.404540 -0.309632 0.161504 0.022081 0.194215 -0.808172 0.342083 -0.257141 0.157268 -0.733505 0.602766 0.010249 0.252754 -0.264735 -0.435146 -0.134349 0.015015 -0.504049 0.183359 0.154402 0.158163 0.167016 0.362702 0.361923 0.151487 0.168187 0.161242 0.161468 0.157625 0.179357 0.180596 0.166406 0.155175 0.154240 -0.00000 1.06680683e+00 5.72513611e-01 -6.48075095e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.7116 1.4552 -1.6472 3.4905 -85.0046 -115.4705 -127.1086 1.5804 13.7682 -1.1665 24.1900 -6.2759 -17.9140 1.5804 13.7682 -1.1665 117.4083 27.0075 -12.3807 67.8112 -75.1182 -24.3402 -16.3445 -14.5174 18.4062 23.5520 -10888.6873 -2424.3218 -508.3951 -9.6418 187.0864 -184.5429 42.9856 34.4283 -24.2723 -2166.0871 -2001.9090 -550.9629 -5.6125 8.2240 1.0385 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-0.000001537 0.000005306 -0.000000817 0.000000485 -0.000002524 0.000000058 0.000000184 -0.000001766 -0.000000269 0.000000079 -0.000003067 0.000001169 -0.000000160 -0.000003274 -0.000000114 0.000000639 -0.000003974 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0179,1.1023,1.3027;-5.0677,-.9024,-.4853;1.5967,.7039,-.8688;-2.9912,-1.453,.2494;-3.6287,.7382,-.0978;2.9095,.0176,.9019;-2.4801,1.4697,.2507;-.1867,1.6992,.9043;-1.2584,.8758,.5857;-2.5887,2.8701,.2473;-.2693,3.0823,.9058;-1.4941,3.6613,.5712;4.0161,-.6038,.2847;5.0046,-1.1191,1.1367;4.168,-.7265,-1.102;1.8353,.6044,.3172;-3.8135,-.6147,-.0795;6.1278,-1.7469,.6103;5.3011,-1.3589,-1.6141;6.285,-1.8713,-.7711;-5.4306,-2.3127,-.5245;-6.8652,-2.3899,-.9939;-1.1336,-.1955,.5976;-3.5364,3.3319,-.0091;.5972,3.6795,1.1604;-1.5952,4.7405,.5637;-4.4338,1.281,-.3834;2.916,.0357,1.914;4.887,-1.0255,2.2118;3.4157,-.3364,-1.7701;6.8816,-2.139,1.284;5.408,-1.4482,-2.6898;7.1606,-2.3606,-1.1819;-5.3061,-2.7312,.4766;-4.7499,-2.8268,-1.2066;-7.1737,-3.4382,-1.0379;-6.9752,-1.9568,-1.9915;-7.5318,-1.864,-.3053; Gaussian 16 GINC-BELVIS26 APULGAR Optimization desmedipham CONF15 octanol EM64L-G16RevC.01 108 C1[X(C16H16N2O4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0179,1.1023,1.3027;-5.0677,-.9024,-.4853;1.5967,.7039,-.8688;-2.9912,-1.453,.2494;-3.6287,.7381,-.0978;2.9095,.0176,.9019;-2.4801,1.4697,.2507;-.1867,1.6992,.9043;-1.2584,.8758,.5857;-2.5887,2.8701,.2473;-.2693,3.0823,.9058;-1.4941,3.6613,.5712;4.0161,-.6038,.2847;5.0046,-1.1191,1.1367;4.168,-.7265,-1.102;1.8353,.6044,.3172;-3.8135,-.6147,-.0795;6.1278,-1.7469,.6103;5.3011,-1.3589,-1.6141;6.285,-1.8713,-.7711;-5.4306,-2.3127,-.5245;-6.8652,-2.3899,-.9939;-1.1336,-.1955,.5976;-3.5364,3.3319,-.0091;.5972,3.6795,1.1604;-1.5952,4.7405,.5637;-4.4338,1.281,-.3834;2.916,.0357,1.914;4.887,-1.0255,2.2118;3.4157,-.3364,-1.7701;6.8816,-2.139,1.284;5.408,-1.4482,-2.6898;7.1607,-2.3606,-1.1819;-5.3061,-2.7312,.4766;-4.7499,-2.8268,-1.2066;-7.1737,-3.4382,-1.0379;-6.9752,-1.9568,-1.9915;-7.5318,-1.864,-.3053; Optimization desmedipham CONF15 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/desmedipham/octanol/CONF15/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 18 18 19 19 20 21 21 21 22 22 22 8 16 17 21 16 17 7 17 27 13 16 28 9 10 9 11 23 12 24 12 25 26 14 15 18 29 19 30 20 31 20 32 33 22 34 35 36 37 38 1.4021 1.3737 1.3493 1.4568 1.2139 1.2194 1.4056 1.3656 1.0122 1.4112 1.3565 1.0123 1.3992 1.4046 1.3885 1.3856 1.0786 1.3889 1.085 1.3955 1.0828 1.0839 1.403 1.4004 1.3902 1.0855 1.395 1.0791 1.3958 1.0845 1.3933 1.0847 1.084 1.5114 1.0922 1.0922 1.0936 1.0932 1.0932 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 8 17 7 7 17 13 13 16 5 5 9 1 1 9 7 7 8 7 7 12 8 8 12 10 10 11 6 6 14 13 13 18 13 13 19 1 1 3 2 2 4 14 14 20 15 15 20 18 18 19 2 2 2 22 22 34 21 21 21 36 36 37 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 16 21 17 27 27 16 28 28 9 10 10 9 11 11 8 23 23 12 24 24 12 25 25 11 26 26 14 15 15 18 29 29 19 30 30 3 6 6 4 5 5 20 31 31 20 32 32 19 33 33 22 34 35 34 35 35 36 37 38 37 38 38 117.4961 116.487 128.5245 116.1558 115.3077 128.5311 116.1095 115.3582 123.5012 117.0749 119.4229 118.4127 118.4166 123.104 118.5023 121.6865 119.8108 120.4304 119.4994 120.0701 117.793 120.208 121.9991 120.7473 119.4718 119.7808 116.6548 123.8267 119.5184 120.3392 119.5634 120.0974 119.4302 120.3867 120.1831 123.6559 108.5899 127.7532 124.1547 109.4462 126.399 120.3951 119.3183 120.2866 121.2069 118.7827 120.0104 119.1102 120.4146 120.4752 107.1116 108.5344 108.4973 111.9195 111.9367 108.7249 109.2237 111.0186 111.0136 108.3394 108.3318 108.8354 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 16 16 8 8 21 21 17 17 17 17 17 27 27 7 7 27 27 16 16 28 28 13 13 28 28 5 5 10 10 5 5 9 9 1 1 11 11 1 1 9 9 7 7 24 24 8 8 25 25 6 6 15 15 6 6 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 32 2 2 2 34 34 34 35 35 35 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 8 8 16 16 17 17 21 21 21 7 7 7 7 17 17 17 17 13 13 13 13 16 16 16 16 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 9 11 3 6 4 5 22 34 35 9 10 9 10 2 4 2 4 14 15 14 15 1 3 1 3 8 23 8 23 12 24 12 24 7 23 7 23 12 25 12 25 11 26 11 26 10 26 10 26 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 33 36 37 38 36 37 38 36 37 38 79.667 -103.2101 3.1681 -177.1764 -0.1255 179.9621 179.637 58.6278 -59.354 5.5012 -174.8844 -175.8262 3.7882 179.7627 -0.1472 1.0806 -178.8293 179.1836 -0.8416 -0.3828 179.592 -178.7822 0.8551 0.787 -179.5757 179.5368 -0.2394 -0.0691 -179.8452 -179.5356 0.5666 0.0953 -179.8025 176.9489 -3.2706 -0.0302 179.7503 -176.8775 3.1225 0.1015 -179.8984 -0.0225 -179.9969 179.8747 -0.0998 -0.0737 179.9007 179.9263 -0.0994 -179.9987 0.0532 0.0254 -179.9227 179.9849 -0.0558 -0.041 179.9183 0.0185 179.9902 179.9663 -0.0619 0.0134 179.9928 -179.946 0.0335 -0.0459 179.9963 179.9826 0.0248 0.03 179.9878 -179.9492 0.0086 179.888 60.4843 -60.7207 -61.27 179.3262 58.1213 61.0815 -58.3223 -179.5272 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00128 0.00155 0.00205 0.00274 0.00355 0.00508 0.00601 0.00860 0.01170 0.01400 0.01599 0.01639 0.01668 0.01752 0.01757 0.01823 0.01827 0.02206 0.02271 0.02319 0.02334 0.02385 0.02496 0.02662 0.02703 0.02772 0.02866 0.02937 0.02962 0.04332 0.04448 0.04630 0.06247 0.07954 0.08012 0.09536 0.10624 0.10805 0.11087 0.11371 0.11756 0.11809 0.12128 0.12152 0.12348 0.12427 0.12598 0.13117 0.13409 0.13427 0.16452 0.16525 0.17667 0.17876 0.18325 0.18996 0.19308 0.19626 0.20023 0.20475 0.21142 0.22364 0.22688 0.22795 0.24172 0.27784 0.28327 0.28933 0.29518 0.30467 0.32246 0.32485 0.33203 0.33440 0.33564 0.34219 0.34382 0.34810 0.35189 0.35368 0.35486 0.35554 0.35595 0.35766 0.35853 0.36018 0.36117 0.36406 0.38532 0.38613 0.40743 0.41888 0.42676 0.44312 0.45687 0.45912 0.46109 0.46177 0.46433 0.47035 0.48781 0.49982 0.50447 0.51057 0.55598 0.55879 0.79274 0.80994 Angle between quadratic step and forces= 74.08 degrees. 1 2 0.00056340 0.00000014 0.00000008 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.64964 2.59597 2.54982 2.75303 2.29392 2.30434 2.65625 2.58057 1.91270 2.66680 2.56345 1.91302 2.64404 2.65435 2.62394 2.61835 2.03822 2.62465 2.05029 2.63703 2.04614 2.04831 2.65133 2.64634 2.62715 2.05136 2.63618 2.03923 2.63773 2.04935 2.63298 2.04974 2.04851 2.85618 2.06399 2.06399 2.06658 2.06578 2.06586 2.05069 2.03308 2.24318 2.02730 2.01250 2.24329 2.02649 2.01338 2.15550 2.04334 2.08432 2.06669 2.06676 2.14857 2.06825 2.12383 2.09109 2.10191 2.08566 2.09562 2.05588 2.09802 2.12929 2.10744 2.08518 2.09057 2.03601 2.16118 2.08599 2.10032 2.08677 2.09609 2.08445 2.10115 2.09759 2.15820 1.89525 2.22971 2.16691 1.91020 2.20608 2.10129 2.08250 2.09940 2.11546 2.07315 2.09458 2.07886 2.10163 2.10269 1.86945 1.89428 1.89364 1.95336 1.95366 1.89761 1.90631 1.93764 1.93755 1.89088 1.89075 1.89954 1.39045 -1.80136 0.05529 -3.09231 -0.00219 3.14093 3.13526 1.02325 -1.03592 0.09601 -3.05231 -3.06875 0.06612 3.13745 -0.00257 0.01886 -3.12116 3.12734 -0.01469 -0.00668 3.13447 -3.12034 0.01492 0.01374 -3.13419 3.13351 -0.00418 -0.00121 -3.13889 -3.13349 0.00989 0.00166 -3.13815 3.08834 -0.05708 -0.00053 3.13723 -3.08710 0.05450 0.00177 -3.13982 -0.00039 -3.14154 3.13941 -0.00174 -0.00129 3.13986 3.14031 -0.00173 -3.14157 0.00093 0.00044 -3.14024 3.14133 -0.00097 -0.00071 3.14017 0.00032 3.14142 3.14100 -0.00108 0.00023 3.14147 -3.14065 0.00058 -0.00080 3.14153 3.14129 0.00043 0.00052 3.14138 -3.14071 0.00015 3.13964 1.05565 -1.05978 -1.06936 3.12983 1.01441 1.06607 -1.01792 -3.13334 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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0.00001 0.00001 -0.00004 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 2.64961 2.59602 2.54982 2.75304 2.29391 2.30434 2.65625 2.58056 1.91269 2.66681 2.56344 1.91302 2.64402 2.65436 2.62397 2.61833 2.03822 2.62464 2.05029 2.63705 2.04614 2.04830 2.65133 2.64634 2.62715 2.05136 2.63619 2.03924 2.63773 2.04935 2.63298 2.04974 2.04851 2.85618 2.06398 2.06399 2.06658 2.06578 2.06586 2.05073 2.03309 2.24319 2.02730 2.01249 2.24330 2.02649 2.01337 2.15550 2.04334 2.08433 2.06671 2.06676 2.14855 2.06826 2.12383 2.09108 2.10190 2.08566 2.09563 2.05589 2.09803 2.12926 2.10744 2.08519 2.09055 2.03601 2.16118 2.08599 2.10031 2.08677 2.09610 2.08445 2.10114 2.09760 2.15821 1.89523 2.22973 2.16691 1.91020 2.20608 2.10129 2.08250 2.09939 2.11546 2.07315 2.09457 2.07887 2.10163 2.10269 1.86945 1.89429 1.89363 1.95337 1.95366 1.89761 1.90632 1.93764 1.93756 1.89087 1.89075 1.89954 1.39005 -1.80179 0.05535 -3.09225 -0.00236 3.14077 3.13522 1.02320 -1.03597 0.09562 -3.05265 -3.06885 0.06606 3.13756 -0.00246 0.01868 -3.12133 3.12730 -0.01476 -0.00669 3.13444 -3.12038 0.01489 0.01366 -3.13426 3.13354 -0.00414 -0.00122 -3.13890 -3.13354 0.00981 0.00165 -3.13818 3.08835 -0.05708 -0.00050 3.13726 -3.08709 0.05450 0.00175 -3.13985 -0.00037 -3.14152 3.13944 -0.00170 -0.00129 3.13986 3.14031 -0.00173 -3.14159 0.00092 0.00045 -3.14023 3.14135 -0.00096 -0.00072 3.14016 0.00031 3.14141 3.14099 -0.00110 0.00024 3.14146 -3.14064 0.00058 -0.00080 3.14153 3.14129 0.00044 0.00052 3.14138 -3.14069 0.00016 3.13960 1.05562 -1.05980 -1.06939 3.12981 1.01439 1.06605 -1.01793 -3.13336 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.002409 0.000563 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.799271e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 602 A 580 A 580 920 602 79 79 1633.6845576094 38 38 38 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 -0.0315418072 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.652096 0.000000 2.282323 6.865948 0.000000 4.869442 2.270478 5.191431 0.000000 4.866683 2.216370 5.282017 2.308248 0.000000 2.217073 8.149032 2.308692 6.116062 6.653297 0.000000 3.671220 3.586650 4.296513 2.967027 1.405627 5.619691 0.000000 1.402128 5.702971 2.704614 4.269701 3.711504 3.523381 2.395798 0.000000 2.397232 4.338223 3.208808 2.922148 2.470730 4.267048 1.399164 1.388531 0.000000 4.152873 4.573193 4.843043 4.341801 2.397089 6.228598 1.404621 2.751787 2.421060 0.000000 2.394743 6.390436 3.505366 5.329939 4.217549 4.415578 2.813791 1.385571 2.439128 2.420358 0.000000 3.659735 5.891899 4.513601 5.338629 3.680908 5.725193 2.424507 2.381219 2.795513 1.388905 1.395456 0.000000 3.596678 9.121302 2.982363 7.058644 7.771085 1.411211 6.819211 4.832284 5.486336 7.462733 5.686600 6.973899 0.000000 4.566805 10.204381 4.354241 8.051772 8.916642 2.395093 7.969181 5.911504 6.596043 8.623355 6.746751 8.087313 1.403024 0.000000 4.364605 9.257958 2.951644 7.321741 7.996345 2.480495 7.130965 5.373301 5.904331 7.772295 6.182824 7.356052 1.400381 2.421907 0.000000 1.373730 7.111002 1.213891 5.247142 5.481352 1.356520 4.401839 2.373110 3.117147 4.970896 3.303871 4.527023 2.493329 3.699508 3.037571 0.000000 5.310418 1.349307 5.624167 1.219404 1.365577 6.823561 2.496337 4.413130 3.031942 3.708260 5.215360 4.907921 7.838034 8.915788 8.047455 5.792431 0.000000 5.891323 11.280622 5.359566 9.130808 10.092801 3.681764 9.196272 7.199572 7.837977 9.870375 8.020613 9.345710 2.423158 1.390226 2.795288 4.903015 10.029216 0.000000 5.736760 10.440040 4.305021 8.499587 9.297143 3.734223 8.486784 6.768284 7.270439 9.143142 7.556626 8.726511 2.413900 2.777116 1.395009 4.426741 9.272718 2.404563 0.000000 6.394081 11.397541 5.349886 9.341476 10.273383 4.214279 9.435729 7.578733 8.141812 10.112317 8.384964 9.639740 2.805160 2.417581 2.429306 5.206993 10.199760 1.395825 1.393313 0.000000 7.522252 1.456842 7.655141 2.699808 3.568886 8.776232 4.859335 6.755443 5.367212 5.961072 7.602064 7.237841 9.634094 10.633798 9.745911 7.874760 2.386718 11.627715 10.828933 11.726472 0.000000 8.922641 2.387999 9.010611 4.175157 4.589461 10.243791 5.972847 8.057747 6.678103 6.891863 8.778413 8.241155 11.100839 12.126290 11.158440 9.294326 3.647022 13.107424 12.225647 13.162299 1.511423 0.000000 2.609616 4.141261 3.226994 2.270087 2.753328 4.060094 2.169420 2.140192 1.078581 3.411433 3.403776 3.873692 5.175304 6.230620 5.592601 3.087505 2.795717 7.425218 6.902883 7.727624 4.920015 6.340385 0.000000 5.237693 4.527784 5.830373 4.822785 2.596917 7.305075 2.156609 3.836752 3.402295 1.084967 3.401944 2.148562 8.521492 9.699081 8.776216 6.033288 3.956994 10.934938 10.133086 11.140550 5.976269 6.692575 4.310917 0.000000 2.615230 7.469537 3.737785 6.328457 5.300302 4.338618 3.896295 2.145197 3.410936 3.411578 1.082770 2.172790 5.549994 6.515537 6.105893 3.420557 6.279520 7.767580 7.430330 8.178777 8.664942 9.857376 4.281135 4.309913 0.000000 4.539924 6.708234 5.341730 6.356606 4.537754 6.535513 3.402796 3.368899 3.879396 2.141329 2.150511 1.083916 7.754095 8.844225 8.116461 5.379246 5.832041 10.086240 9.460646 10.372755 8.101995 9.002331 4.957609 2.465824 2.507687 0.000000 5.709277 2.275784 6.077406 3.155336 1.012155 7.561231 2.062655 4.457721 3.344659 2.515497 4.716987 3.901205 8.683288 9.856676 8.862104 6.344307 2.017663 11.031844 10.161234 11.179374 3.732065 4.445236 3.746175 2.269758 5.783407 4.574142 0.000000 2.261466 8.389108 3.151428 6.315234 6.882877 1.012328 5.825933 3.662429 4.460462 6.411979 4.521554 5.864906 2.067306 2.509961 3.353304 2.010275 7.048620 3.897765 4.481198 4.711269 9.007106 10.488690 4.264457 7.496459 4.384318 6.656544 7.800567 0.000000 4.508177 10.314340 4.827743 8.130126 8.997828 2.591168 8.021601 5.905524 6.635077 8.655643 6.720607 8.085504 2.156326 1.085534 3.404001 3.944445 9.006445 2.150509 3.862649 3.401036 10.751597 12.257744 6.288196 9.740233 6.453263 8.830709 9.946438 2.258197 0.000000 4.154692 8.598847 2.281154 6.809838 7.319491 2.742482 6.488998 4.926842 5.372779 7.099619 5.694497 6.750554 2.157398 3.403915 1.079117 2.782065 7.429464 3.874377 2.150405 3.403870 9.149598 10.512742 5.130521 8.055382 5.714888 7.505416 8.133499 3.736468 4.300569 0.000000 6.699984 12.142791 6.375587 9.950563 10.984274 4.535935 10.086299 8.052146 8.708417 10.763499 8.862326 10.212958 3.401006 2.141328 3.879709 5.824659 10.888877 1.084469 3.392078 2.156670 12.445582 13.936582 8.275997 11.837995 8.565318 10.940908 11.937997 4.566444 2.465621 4.958814 0.000000 6.458923 10.719045 4.740659 8.898583 9.651919 4.614234 8.909725 7.356917 7.782696 9.550963 8.104635 9.185866 3.390909 3.861758 2.140019 5.100930 9.619934 3.390850 1.084675 2.151652 11.086498 12.425548 7.427536 10.489838 8.016337 9.895974 10.470340 5.441252 4.947285 2.459874 4.294226 0.000000 7.476520 12.334713 6.359848 10.292341 11.277737 5.298141 10.472287 8.649735 9.191251 11.155839 9.443939 10.688401 3.889183 3.400873 3.410701 6.276805 11.166671 2.157656 2.156030 1.084027 12.608498 14.027172 8.754930 12.174018 9.222200 11.407830 12.179082 5.774440 4.297579 4.297444 2.491544 2.485606 0.000000 7.441159 2.080123 7.826756 2.654101 3.896182 8.673652 5.068018 6.783788 5.422771 6.229933 7.703927 7.443454 9.563775 10.456783 9.811669 7.883608 2.648898 11.476900 10.897973 11.689663 1.092215 2.170215 4.884105 6.334788 8.741540 8.342930 4.195044 8.793459 10.479433 9.319490 12.228775 11.245571 12.582016 0.000000 7.416349 2.079655 7.270436 2.664715 3.898181 8.438180 5.073071 6.764928 5.395640 6.264209 7.710782 7.473790 9.165645 10.176327 9.162497 7.580284 2.653451 11.081110 10.165770 11.084720 1.092217 2.170428 4.822585 6.390375 8.748019 8.387525 4.201398 8.757806 10.382668 8.555549 11.915090 10.357733 11.919700 1.775330 0.000000 9.653884 3.342322 9.700801 4.805436 5.558158 10.834063 6.912162 8.887308 7.499229 7.903767 9.693621 9.233152 11.618781 12.586463 11.661579 9.967054 4.492441 13.509523 12.660027 13.552239 2.137469 1.093588 7.047979 7.753907 10.764890 10.028748 5.496012 11.071838 12.721748 11.058666 14.305014 12.844760 14.375559 2.506383 2.505432 0.000000 9.170579 2.649331 9.045267 4.598717 4.695538 10.487014 6.080636 8.236285 6.880990 6.895874 8.874463 8.256732 11.305802 12.409803 11.246164 9.461258 3.931119 13.360446 12.296630 13.316502 2.159773 1.093163 6.628024 6.612534 9.952122 8.962521 4.419021 10.819428 12.619299 10.518868 14.239915 12.413282 14.164801 3.078563 2.514981 1.772917 0.000000 9.191409 2.651203 9.499513 4.592817 4.695607 10.677944 6.078007 8.252913 6.903367 6.866731 8.869997 8.231146 11.631451 12.641023 11.781941 9.706882 3.929098 13.690720 12.909332 13.824622 2.159744 1.093207 6.673585 6.561158 9.947887 8.922862 4.415283 10.848573 12.699017 11.150249 14.503421 13.164217 14.726968 2.513444 3.078719 1.772868 1.778132 0.000000 C16H16N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0646,1.4066,-.8818;4.9792,-1.1833,.126;-1.6096,.4687,1.1263;2.8675,-1.4573,-.6619;3.5949,.5446,.2276;-2.9865,.3131,-.7203;2.4673,1.3769,.1194;.1702,1.8404,-.3788;1.2169,.9298,-.3211;2.6288,2.723,.4866;.305,3.172,-.0201;1.5579,3.6047,.416;-4.1018,-.4146,-.2533;-5.1277,-.657,-1.1791;-4.2273,-.8932,1.0567;-1.8781,.6922,-.0362;3.7279,-.7608,-.1507;-6.2618,-1.3665,-.8008;-5.3718,-1.6031,1.4204;-6.3929,-1.8452,.5038;5.2893,-2.5647,-.2175;6.73,-2.8066,.1699;1.0514,-.0962,-.6096;3.5987,3.0718,.8253;-.5438,3.8414,-.0819;1.6999,4.6402,.7031;4.4261,.9682,.6202;-3.0148,.5972,-1.6916;-5.0306,-.2874,-2.1952;-3.4462,-.716,1.7799;-7.0448,-1.5442,-1.5298;-5.4581,-1.9691,2.4378;-7.2771,-2.3984,.7992;5.1268,-2.701,-1.2889;4.6049,-3.2191,.3269;6.9996,-3.8385,-.0721;6.8785,-2.6549,1.2423;7.4005,-2.1387,-.3772; 0.4653776 0.1054893 0.0905699 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= 580 RedAO= T EigKep= 1.80D-06 NBF= 580 NBsUse= 579 1.00D-06 EigRej= 9.92D-07 NBFU= 579 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= 577 577 577 577 577 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1030.13587177680 -1030.13587178 1 1.025914326739e+03 -5.672414168066e+03 1.982706219326e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774132554 LenY= 3773769548 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11864 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.95D-14 1.00D-09 XBig12= 2.80D+02 6.52D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.95D-14 1.00D-09 XBig12= 4.25D+01 1.08D+00. 114 vectors produced by pass 2 Test12= 3.95D-14 1.00D-09 XBig12= 2.83D-01 4.16D-02. 114 vectors produced by pass 3 Test12= 3.95D-14 1.00D-09 XBig12= 1.06D-03 2.76D-03. 114 vectors produced by pass 4 Test12= 3.95D-14 1.00D-09 XBig12= 2.40D-06 1.03D-04. 105 vectors produced by pass 5 Test12= 3.95D-14 1.00D-09 XBig12= 4.15D-09 4.49D-06. 43 vectors produced by pass 6 Test12= 3.95D-14 1.00D-09 XBig12= 5.92D-12 1.95D-07. 3 vectors produced by pass 7 Test12= 3.95D-14 1.00D-09 XBig12= 7.80D-15 8.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 721 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.702 22.413 295.551 24.447 2.181 239.077 377.557 26.863 319.480 32.975 1.524 282.921 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT62808.800S 2022-09-11T07:46:11.000 -19.18180 -19.17080 -19.11809 -19.11355 -14.36504 -14.36268 -10.34239 -10.33650 -10.24524 -10.23723 -10.23141 -10.22634 -10.18519 -10.18153 -10.18048 -10.17941 -10.17872 -10.17836 -10.17762 -10.17491 -10.17235 -10.16131 -1.12987 -1.12099 -1.04133 -1.02959 -0.96380 -0.96033 -0.86641 -0.85540 -0.78551 -0.77274 -0.75489 -0.75406 -0.74538 -0.67717 -0.66562 -0.63270 -0.62323 -0.61341 -0.58862 -0.58606 -0.56951 -0.55432 -0.53810 -0.51927 -0.50669 -0.50209 -0.49885 -0.49124 -0.47600 -0.46898 -0.45520 -0.45154 -0.44761 -0.44053 -0.44033 -0.43083 -0.42406 -0.41861 -0.39403 -0.39241 -0.39152 -0.38397 -0.37399 -0.36733 -0.36464 -0.36124 -0.35234 -0.33275 -0.32556 -0.32378 -0.31389 -0.30333 -0.29852 -0.26366 -0.26285 -0.23548 -0.23295 -0.02540 -0.02417 -0.02001 -0.01955 0.00251 0.00910 0.01793 0.02256 0.02841 0.03013 0.03542 0.03692 0.03991 0.04139 0.04529 0.04906 0.05006 0.05103 0.05647 0.06085 0.06432 0.06595 0.07592 0.07728 0.07946 0.08436 0.08565 0.09012 0.09244 0.09826 0.10116 0.10396 0.10797 0.11794 0.11869 0.12116 0.12606 0.12693 0.13311 0.13517 0.13620 0.13952 0.14267 0.14562 0.15015 0.15416 0.15638 0.15853 0.16108 0.16555 0.16816 0.17095 0.17277 0.17327 0.17976 0.18469 0.18880 0.19447 0.19730 0.19768 0.19887 0.20031 0.20447 0.20545 0.20712 0.21066 0.21166 0.21483 0.21667 0.21882 0.21983 0.22489 0.22825 0.23112 0.23185 0.23429 0.23726 0.24037 0.24268 0.24732 0.24966 0.25441 0.25707 0.25916 0.26104 0.26364 0.26647 0.27114 0.27464 0.27732 0.28202 0.28573 0.28684 0.28927 0.29194 0.29517 0.29997 0.30495 0.30995 0.31279 0.31445 0.31865 0.32084 0.32292 0.32646 0.32937 0.33585 0.33966 0.34342 0.35321 0.35739 0.36384 0.37088 0.37415 0.37757 0.38359 0.38635 0.38978 0.40220 0.41215 0.41523 0.41750 0.43054 0.43532 0.44319 0.46092 0.46702 0.47678 0.48307 0.48740 0.49355 0.50232 0.50456 0.51835 0.52275 0.53220 0.53420 0.53689 0.54096 0.54404 0.55159 0.55982 0.56282 0.56658 0.56962 0.57558 0.58016 0.58646 0.59056 0.59721 0.59940 0.61059 0.61434 0.61642 0.62826 0.63355 0.63579 0.63884 0.64747 0.65394 0.66101 0.66322 0.67030 0.67747 0.68162 0.68830 0.69447 0.69983 0.70293 0.70542 0.70598 0.71520 0.71695 0.72205 0.72986 0.73375 0.73962 0.74429 0.74927 0.75302 0.75748 0.76062 0.78900 0.79359 0.79869 0.82348 0.82940 0.83410 0.83871 0.84547 0.85188 0.86291 0.86348 0.86613 0.87470 0.88473 0.88755 0.88861 0.89551 0.90866 0.91583 0.92044 0.93005 0.93686 0.94744 0.95987 0.97538 0.98211 0.98854 0.99183 1.00653 1.01027 1.01653 1.02420 1.02553 1.03206 1.03851 1.05556 1.06735 1.07828 1.07914 1.09622 1.09913 1.10234 1.10868 1.11685 1.12239 1.12865 1.13837 1.14432 1.14805 1.15360 1.16711 1.18369 1.19638 1.20786 1.21503 1.22754 1.23734 1.23995 1.25259 1.25939 1.26752 1.28276 1.31919 1.33370 1.34594 1.36427 1.37541 1.37735 1.41132 1.42335 1.43164 1.46095 1.46257 1.48600 1.49400 1.50713 1.50905 1.51976 1.52204 1.52926 1.53456 1.55433 1.55731 1.56019 1.56208 1.56590 1.56652 1.56941 1.57177 1.57298 1.58942 1.60011 1.61750 1.62642 1.65140 1.65523 1.66022 1.66177 1.66299 1.67052 1.67438 1.67739 1.68322 1.71763 1.73816 1.73898 1.74510 1.76113 1.76519 1.77348 1.77996 1.78052 1.79164 1.79982 1.81667 1.82478 1.85074 1.85535 1.85581 1.87603 1.87915 1.89727 1.90199 1.90550 1.91398 1.91895 1.92723 1.93050 1.94265 1.95026 1.95793 1.96305 1.96824 1.98379 1.99614 2.00083 2.00207 2.01604 2.02226 2.02844 2.04655 2.05552 2.05904 2.08070 2.08209 2.09219 2.10911 2.15460 2.15814 2.18299 2.19535 2.22563 2.23031 2.23841 2.24775 2.24830 2.25823 2.27574 2.34534 2.35686 2.37028 2.39124 2.39651 2.41230 2.41534 2.41800 2.42210 2.44898 2.45540 2.45784 2.46789 2.48434 2.49437 2.50411 2.51539 2.55449 2.59312 2.61015 2.61610 2.61995 2.63802 2.64057 2.64237 2.66449 2.67463 2.68191 2.68716 2.69473 2.69622 2.70559 2.71207 2.72005 2.72508 2.73852 2.75057 2.75613 2.76708 2.77462 2.77743 2.78410 2.79484 2.80426 2.80697 2.81640 2.82260 2.82626 2.82817 2.83830 2.84104 2.86408 2.87180 2.87843 2.89023 2.89529 2.90369 2.90546 2.91344 2.93400 2.93553 2.95709 2.99265 3.01043 3.01160 3.04395 3.06375 3.06952 3.07526 3.10147 3.10728 3.12789 3.14157 3.14991 3.19483 3.20172 3.20414 3.27550 3.28818 3.32487 3.33447 3.34986 3.35880 3.36224 3.36613 3.38933 3.40082 3.42669 3.43926 3.48886 3.51981 3.53700 3.55283 3.56677 3.63075 3.63745 3.64548 3.66994 3.70299 3.80538 3.81249 3.82020 3.86473 3.87086 3.89237 3.90395 3.90760 3.91209 3.99630 4.01902 4.05221 4.06206 4.10016 4.10829 4.14895 4.15255 4.16848 4.17677 4.20393 4.26258 4.80215 4.81126 4.84694 4.84892 4.98588 5.03975 5.04776 5.05330 5.06348 5.12766 5.25995 5.27423 5.41137 5.47008 5.72525 5.77544 5.88035 5.92155 23.60765 23.62526 23.84057 23.85646 23.85918 23.94393 23.94846 23.95086 23.95768 23.97437 24.06616 24.07109 24.09709 24.10016 24.18857 24.19409 35.62881 35.64048 49.91285 49.94186 50.01923 50.02145 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.046783 -0.128696 -0.334519 -0.420017 -0.404540 -0.309632 0.161504 0.022081 0.194215 -0.808172 0.342083 -0.257141 0.157268 -0.733505 0.602766 0.010249 0.252754 -0.264735 -0.435146 -0.134349 0.015015 -0.504049 0.183359 0.154402 0.158163 0.167016 0.362702 0.361924 0.151487 0.168187 0.161242 0.161468 0.157625 0.179357 0.180596 0.166406 0.155175 0.154240 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N N C C C C C C C C C C C C C C C C -0.046783 -0.128696 -0.334519 -0.420017 -0.041839 0.052291 0.161504 0.022081 0.377574 -0.653770 0.500246 -0.090125 0.157268 -0.582018 0.770953 0.010249 0.252754 -0.103493 -0.273678 0.023276 0.374968 -0.028228 -0.00000 1.06680676e+00 5.72513493e-01 -6.48074871e-01 3.64701931e+02 2.24126985e+01 2.95550732e+02 2.44469419e+01 2.18077580e+00 2.39076982e+02 -9.0025 -1.0155 -0.0005 -0.0003 0.0002 8.0742 12.0591 25.4790 27.1338 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.4850 25.3013 26.4809 38.4696 44.6132 58.1246 63.8710 82.0604 99.9214 116.3358 159.1953 192.9745 237.0886 245.6149 248.8724 269.6037 291.5560 313.1770 345.9090 361.0097 401.7520 416.2786 459.5678 461.2082 515.8218 528.1662 564.4483 575.5528 593.5424 614.6935 630.5152 656.5868 693.4606 702.4577 749.3860 760.3459 766.0423 767.7280 770.0841 775.6255 805.5039 832.4829 846.0757 867.1314 893.4806 898.5322 912.0241 917.5619 974.6406 987.8933 989.4452 1005.5051 1009.4199 1010.8320 1021.6035 1023.0467 1051.9087 1068.4795 1112.5904 1112.9526 1133.5510 1173.4673 1174.6439 1181.6457 1193.0659 1204.1518 1207.3484 1227.9597 1264.6109 1285.1288 1303.0332 1307.0073 1342.3403 1356.5793 1357.3679 1396.2485 1424.2209 1464.4431 1470.1461 1471.5695 1483.1872 1507.0577 1510.3392 1523.0032 1555.5915 1569.6576 1632.4369 1637.4571 1638.4984 1643.5043 1714.5452 1738.5178 3031.9191 3055.0377 3090.9488 3102.5278 3114.3704 3161.6550 3165.8476 3169.3168 3178.6356 3185.8563 3191.2550 3204.1713 3237.7782 3245.4989 3587.8172 3591.7058 5.8241 3.9589 3.8253 4.2514 8.8934 5.9745 5.4153 2.7348 4.8355 3.4751 5.7483 5.5051 5.5481 4.5264 4.4449 1.2249 6.4860 5.2363 8.8199 6.7169 3.9443 2.9549 3.4795 4.2923 2.8918 7.8411 1.1146 1.1320 5.6914 6.2479 6.4124 6.6090 2.3047 2.0772 4.4658 4.3790 7.7409 1.6823 9.0724 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Gaussian 16 11-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C16H16N2O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/de #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 desmedipham CONF15 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 602 A 580 A 580 920 602 79 79 1633.6845576094 38 38 38 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 -0.0315418072 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.652096 0.000000 2.282323 6.865948 0.000000 4.869442 2.270478 5.191431 0.000000 4.866683 2.216370 5.282017 2.308248 0.000000 2.217073 8.149032 2.308692 6.116062 6.653297 0.000000 3.671220 3.586650 4.296513 2.967027 1.405627 5.619691 0.000000 1.402128 5.702971 2.704614 4.269701 3.711504 3.523381 2.395798 0.000000 2.397232 4.338223 3.208808 2.922148 2.470730 4.267048 1.399164 1.388531 0.000000 4.152873 4.573193 4.843043 4.341801 2.397089 6.228598 1.404621 2.751787 2.421060 0.000000 2.394743 6.390436 3.505366 5.329939 4.217549 4.415578 2.813791 1.385571 2.439128 2.420358 0.000000 3.659735 5.891899 4.513601 5.338629 3.680908 5.725193 2.424507 2.381219 2.795513 1.388905 1.395456 0.000000 3.596678 9.121302 2.982363 7.058644 7.771085 1.411211 6.819211 4.832284 5.486336 7.462733 5.686600 6.973899 0.000000 4.566805 10.204381 4.354241 8.051772 8.916642 2.395093 7.969181 5.911504 6.596043 8.623355 6.746751 8.087313 1.403024 0.000000 4.364605 9.257958 2.951644 7.321741 7.996345 2.480495 7.130965 5.373301 5.904331 7.772295 6.182824 7.356052 1.400381 2.421907 0.000000 1.373730 7.111002 1.213891 5.247142 5.481352 1.356520 4.401839 2.373110 3.117147 4.970896 3.303871 4.527023 2.493329 3.699508 3.037571 0.000000 5.310418 1.349307 5.624167 1.219404 1.365577 6.823561 2.496337 4.413130 3.031942 3.708260 5.215360 4.907921 7.838034 8.915788 8.047455 5.792431 0.000000 5.891323 11.280622 5.359566 9.130808 10.092801 3.681764 9.196272 7.199572 7.837977 9.870375 8.020613 9.345710 2.423158 1.390226 2.795288 4.903015 10.029216 0.000000 5.736760 10.440040 4.305021 8.499587 9.297143 3.734223 8.486784 6.768284 7.270439 9.143142 7.556626 8.726511 2.413900 2.777116 1.395009 4.426741 9.272718 2.404563 0.000000 6.394081 11.397541 5.349886 9.341476 10.273383 4.214279 9.435729 7.578733 8.141812 10.112317 8.384964 9.639740 2.805160 2.417581 2.429306 5.206993 10.199760 1.395825 1.393313 0.000000 7.522252 1.456842 7.655141 2.699808 3.568886 8.776232 4.859335 6.755443 5.367212 5.961072 7.602064 7.237841 9.634094 10.633798 9.745911 7.874760 2.386718 11.627715 10.828933 11.726472 0.000000 8.922641 2.387999 9.010611 4.175157 4.589461 10.243791 5.972847 8.057747 6.678103 6.891863 8.778413 8.241155 11.100839 12.126290 11.158440 9.294326 3.647022 13.107424 12.225647 13.162299 1.511423 0.000000 2.609616 4.141261 3.226994 2.270087 2.753328 4.060094 2.169420 2.140192 1.078581 3.411433 3.403776 3.873692 5.175304 6.230620 5.592601 3.087505 2.795717 7.425218 6.902883 7.727624 4.920015 6.340385 0.000000 5.237693 4.527784 5.830373 4.822785 2.596917 7.305075 2.156609 3.836752 3.402295 1.084967 3.401944 2.148562 8.521492 9.699081 8.776216 6.033288 3.956994 10.934938 10.133086 11.140550 5.976269 6.692575 4.310917 0.000000 2.615230 7.469537 3.737785 6.328457 5.300302 4.338618 3.896295 2.145197 3.410936 3.411578 1.082770 2.172790 5.549994 6.515537 6.105893 3.420557 6.279520 7.767580 7.430330 8.178777 8.664942 9.857376 4.281135 4.309913 0.000000 4.539924 6.708234 5.341730 6.356606 4.537754 6.535513 3.402796 3.368899 3.879396 2.141329 2.150511 1.083916 7.754095 8.844225 8.116461 5.379246 5.832041 10.086240 9.460646 10.372755 8.101995 9.002331 4.957609 2.465824 2.507687 0.000000 5.709277 2.275784 6.077406 3.155336 1.012155 7.561231 2.062655 4.457721 3.344659 2.515497 4.716987 3.901205 8.683288 9.856676 8.862104 6.344307 2.017663 11.031844 10.161234 11.179374 3.732065 4.445236 3.746175 2.269758 5.783407 4.574142 0.000000 2.261466 8.389108 3.151428 6.315234 6.882877 1.012328 5.825933 3.662429 4.460462 6.411979 4.521554 5.864906 2.067306 2.509961 3.353304 2.010275 7.048620 3.897765 4.481198 4.711269 9.007106 10.488690 4.264457 7.496459 4.384318 6.656544 7.800567 0.000000 4.508177 10.314340 4.827743 8.130126 8.997828 2.591168 8.021601 5.905524 6.635077 8.655643 6.720607 8.085504 2.156326 1.085534 3.404001 3.944445 9.006445 2.150509 3.862649 3.401036 10.751597 12.257744 6.288196 9.740233 6.453263 8.830709 9.946438 2.258197 0.000000 4.154692 8.598847 2.281154 6.809838 7.319491 2.742482 6.488998 4.926842 5.372779 7.099619 5.694497 6.750554 2.157398 3.403915 1.079117 2.782065 7.429464 3.874377 2.150405 3.403870 9.149598 10.512742 5.130521 8.055382 5.714888 7.505416 8.133499 3.736468 4.300569 0.000000 6.699984 12.142791 6.375587 9.950563 10.984274 4.535935 10.086299 8.052146 8.708417 10.763499 8.862326 10.212958 3.401006 2.141328 3.879709 5.824659 10.888877 1.084469 3.392078 2.156670 12.445582 13.936582 8.275997 11.837995 8.565318 10.940908 11.937997 4.566444 2.465621 4.958814 0.000000 6.458923 10.719045 4.740659 8.898583 9.651919 4.614234 8.909725 7.356917 7.782696 9.550963 8.104635 9.185866 3.390909 3.861758 2.140019 5.100930 9.619934 3.390850 1.084675 2.151652 11.086498 12.425548 7.427536 10.489838 8.016337 9.895974 10.470340 5.441252 4.947285 2.459874 4.294226 0.000000 7.476520 12.334713 6.359848 10.292341 11.277737 5.298141 10.472287 8.649735 9.191251 11.155839 9.443939 10.688401 3.889183 3.400873 3.410701 6.276805 11.166671 2.157656 2.156030 1.084027 12.608498 14.027172 8.754930 12.174018 9.222200 11.407830 12.179082 5.774440 4.297579 4.297444 2.491544 2.485606 0.000000 7.441159 2.080123 7.826756 2.654101 3.896182 8.673652 5.068018 6.783788 5.422771 6.229933 7.703927 7.443454 9.563775 10.456783 9.811669 7.883608 2.648898 11.476900 10.897973 11.689663 1.092215 2.170215 4.884105 6.334788 8.741540 8.342930 4.195044 8.793459 10.479433 9.319490 12.228775 11.245571 12.582016 0.000000 7.416349 2.079655 7.270436 2.664715 3.898181 8.438180 5.073071 6.764928 5.395640 6.264209 7.710782 7.473790 9.165645 10.176327 9.162497 7.580284 2.653451 11.081110 10.165770 11.084720 1.092217 2.170428 4.822585 6.390375 8.748019 8.387525 4.201398 8.757806 10.382668 8.555549 11.915090 10.357733 11.919700 1.775330 0.000000 9.653884 3.342322 9.700801 4.805436 5.558158 10.834063 6.912162 8.887308 7.499229 7.903767 9.693621 9.233152 11.618781 12.586463 11.661579 9.967054 4.492441 13.509523 12.660027 13.552239 2.137469 1.093588 7.047979 7.753907 10.764890 10.028748 5.496012 11.071838 12.721748 11.058666 14.305014 12.844760 14.375559 2.506383 2.505432 0.000000 9.170579 2.649331 9.045267 4.598717 4.695538 10.487014 6.080636 8.236285 6.880990 6.895874 8.874463 8.256732 11.305802 12.409803 11.246164 9.461258 3.931119 13.360446 12.296630 13.316502 2.159773 1.093163 6.628024 6.612534 9.952122 8.962521 4.419021 10.819428 12.619299 10.518868 14.239915 12.413282 14.164801 3.078563 2.514981 1.772917 0.000000 9.191409 2.651203 9.499513 4.592817 4.695607 10.677944 6.078007 8.252913 6.903367 6.866731 8.869997 8.231146 11.631451 12.641023 11.781941 9.706882 3.929098 13.690720 12.909332 13.824622 2.159744 1.093207 6.673585 6.561158 9.947887 8.922862 4.415283 10.848573 12.699017 11.150249 14.503421 13.164217 14.726968 2.513444 3.078719 1.772868 1.778132 0.000000 C16H16N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0646,1.4066,-.8818;4.9792,-1.1833,.126;-1.6096,.4687,1.1263;2.8675,-1.4573,-.6619;3.5949,.5446,.2276;-2.9865,.3131,-.7203;2.4673,1.3769,.1194;.1702,1.8404,-.3788;1.2169,.9298,-.3211;2.6288,2.723,.4866;.305,3.172,-.0201;1.5579,3.6047,.416;-4.1018,-.4146,-.2533;-5.1277,-.657,-1.1791;-4.2273,-.8932,1.0567;-1.8781,.6922,-.0362;3.7279,-.7608,-.1507;-6.2618,-1.3665,-.8008;-5.3718,-1.6031,1.4204;-6.3929,-1.8452,.5038;5.2893,-2.5647,-.2175;6.73,-2.8066,.1699;1.0514,-.0962,-.6096;3.5987,3.0718,.8253;-.5438,3.8414,-.0819;1.6999,4.6402,.7031;4.4261,.9682,.6202;-3.0148,.5972,-1.6916;-5.0306,-.2874,-2.1952;-3.4462,-.716,1.7799;-7.0448,-1.5442,-1.5298;-5.4581,-1.9691,2.4378;-7.2771,-2.3984,.7992;5.1268,-2.701,-1.2889;4.6049,-3.2191,.3269;6.9996,-3.8385,-.0721;6.8785,-2.6549,1.2423;7.4005,-2.1387,-.3772; 0.4653776 0.1054893 0.0905699 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= 580 RedAO= T EigKep= 1.80D-06 NBF= 580 NBsUse= 579 1.00D-06 EigRej= 9.92D-07 NBFU= 579 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= 577 577 577 577 577 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1030.13587177678 -1030.13587178 1 1.025914328086e+03 -5.672414170179e+03 1.982706220091e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774132554 LenY= 3773769548 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.046783 -0.128696 -0.334519 -0.420017 -0.404540 -0.309632 0.161504 0.022080 0.194215 -0.808172 0.342083 -0.257141 0.157268 -0.733505 0.602766 0.010249 0.252754 -0.264735 -0.435146 -0.134349 0.015015 -0.504049 0.183359 0.154402 0.158163 0.167016 0.362702 0.361923 0.151487 0.168187 0.161242 0.161468 0.157625 0.179357 0.180596 0.166406 0.155175 0.154240 -0.00000 2.7116 1.4552 -1.6472 3.4905 -85.0046 -115.4705 -127.1086 1.5804 13.7682 -1.1665 24.1900 -6.2759 -17.9140 1.5804 13.7682 -1.1665 117.4083 27.0075 -12.3807 67.8112 -75.1182 -24.3402 -16.3445 -14.5174 18.4062 23.5520 -10888.6875 -2424.3218 -508.3951 -9.6419 187.0865 -184.5429 42.9856 34.4283 -24.2723 -2166.0871 -2001.9090 -550.9629 -5.6125 8.2240 1.0385 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS26 APULGAR 2022-09-11T00:00:00.000 0 Wavefunction desmedipham CONF15 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1030.1358718 RMSD=3.002e-09 Dipole=-1.0685896,0.422406,0.7520242 Quadrupole=17.2171072,-5.3788644,-11.8382428,-4.760034,10.3299027,2.4700259 PG=C01 [X(C16H16N2O4)] 0 1.0179055221 1.1022942541 1.3026646875 0 -5.0677299332 -0.902357209 -0.4852949282 0 1.5966537772 0.7039243866 -0.8688213802 0 -2.9911809854 -1.4529770854 0.2494392946 0 -3.6286745392 0.7381501036 -0.0977993639 0 2.909501591 0.0175584475 0.9018821425 0 -2.4801357584 1.4697069392 0.2507264496 0 -0.186674302 1.6991947804 0.9043442841 0 -1.2583713405 0.8758039282 0.5857364548 0 -2.588664704 2.8701249945 0.2473083195 0 -0.2692828046 3.0822998167 0.9057772105 0 -1.4940743412 3.6613244298 0.5712413498 0 4.016106083 -0.6037758703 0.2847215308 0 5.0045896837 -1.1190803271 1.1366820201 0 4.1679919826 -0.7264816742 -1.1019796911 0 1.8353080886 0.604427616 0.3172123491 0 -3.813455444 -0.6147429749 -0.0794600172 0 6.1277602824 -1.7468556598 0.6102649938 0 5.3010576857 -1.358866074 -1.614133385 0 6.2849575153 -1.8712518749 -0.7710903006 0 -5.4306065345 -2.3127369979 -0.5244994695 0 -6.8652310083 -2.3899389358 -0.993853424 0 -1.1335683634 -0.1954658271 0.5976277045 0 -3.5363657106 3.3319114331 -0.0091475988 0 0.5972276244 3.6795457778 1.16042914 0 -1.5952236351 4.7404848195 0.5637213998 0 -4.4337918214 1.2809751098 -0.3834304288 0 2.9160289375 0.0357154766 1.9140266526 0 4.8869849772 -1.0254816923 2.2117595272 0 3.4157275837 -0.3364000885 -1.7701317116 0 6.881645933 -2.1390002747 1.2840251141 0 5.4079563978 -1.4482328481 -2.6898218596 0 7.1606495884 -2.3606461588 -1.181907102 0 -5.3060661189 -2.7312319971 0.4766423117 0 -4.7499044952 -2.826846076 -1.2066102105 0 -7.1737461852 -3.4381797089 -1.037937214 0 -6.9752291677 -1.9567711932 -1.9914860287 0 -7.531812126 -1.8640025981 -0.305259149 Gaussian 16 11-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C16H16N2O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0179,1.1023,1.3027;-5.0677,-.9024,-.4853;1.5967,.7039,-.8688;-2.9912,-1.453,.2494;-3.6287,.7381,-.0978;2.9095,.0176,.9019;-2.4801,1.4697,.2507;-.1867,1.6992,.9043;-1.2584,.8758,.5857;-2.5887,2.8701,.2473;-.2693,3.0823,.9058;-1.4941,3.6613,.5712;4.0161,-.6038,.2847;5.0046,-1.1191,1.1367;4.168,-.7265,-1.102;1.8353,.6044,.3172;-3.8135,-.6147,-.0795;6.1278,-1.7469,.6103;5.3011,-1.3589,-1.6141;6.285,-1.8713,-.7711;-5.4306,-2.3127,-.5245;-6.8652,-2.3899,-.9939;-1.1336,-.1955,.5976;-3.5364,3.3319,-.0091;.5972,3.6795,1.1604;-1.5952,4.7405,.5637;-4.4338,1.281,-.3834;2.916,.0357,1.914;4.887,-1.0255,2.2118;3.4157,-.3364,-1.7701;6.8816,-2.139,1.284;5.408,-1.4482,-2.6898;7.1607,-2.3606,-1.1819;-5.3061,-2.7312,.4766;-4.7499,-2.8268,-1.2066;-7.1737,-3.4382,-1.0379;-6.9752,-1.9568,-1.9915;-7.5318,-1.864,-.3053; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/de #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 desmedipham CONF15 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 602 A 580 A 580 920 602 79 79 1633.6845576094 38 38 38 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 -0.0315418072 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.652096 0.000000 2.282323 6.865948 0.000000 4.869442 2.270478 5.191431 0.000000 4.866683 2.216370 5.282017 2.308248 0.000000 2.217073 8.149032 2.308692 6.116062 6.653297 0.000000 3.671220 3.586650 4.296513 2.967027 1.405627 5.619691 0.000000 1.402128 5.702971 2.704614 4.269701 3.711504 3.523381 2.395798 0.000000 2.397232 4.338223 3.208808 2.922148 2.470730 4.267048 1.399164 1.388531 0.000000 4.152873 4.573193 4.843043 4.341801 2.397089 6.228598 1.404621 2.751787 2.421060 0.000000 2.394743 6.390436 3.505366 5.329939 4.217549 4.415578 2.813791 1.385571 2.439128 2.420358 0.000000 3.659735 5.891899 4.513601 5.338629 3.680908 5.725193 2.424507 2.381219 2.795513 1.388905 1.395456 0.000000 3.596678 9.121302 2.982363 7.058644 7.771085 1.411211 6.819211 4.832284 5.486336 7.462733 5.686600 6.973899 0.000000 4.566805 10.204381 4.354241 8.051772 8.916642 2.395093 7.969181 5.911504 6.596043 8.623355 6.746751 8.087313 1.403024 0.000000 4.364605 9.257958 2.951644 7.321741 7.996345 2.480495 7.130965 5.373301 5.904331 7.772295 6.182824 7.356052 1.400381 2.421907 0.000000 1.373730 7.111002 1.213891 5.247142 5.481352 1.356520 4.401839 2.373110 3.117147 4.970896 3.303871 4.527023 2.493329 3.699508 3.037571 0.000000 5.310418 1.349307 5.624167 1.219404 1.365577 6.823561 2.496337 4.413130 3.031942 3.708260 5.215360 4.907921 7.838034 8.915788 8.047455 5.792431 0.000000 5.891323 11.280622 5.359566 9.130808 10.092801 3.681764 9.196272 7.199572 7.837977 9.870375 8.020613 9.345710 2.423158 1.390226 2.795288 4.903015 10.029216 0.000000 5.736760 10.440040 4.305021 8.499587 9.297143 3.734223 8.486784 6.768284 7.270439 9.143142 7.556626 8.726511 2.413900 2.777116 1.395009 4.426741 9.272718 2.404563 0.000000 6.394081 11.397541 5.349886 9.341476 10.273383 4.214279 9.435729 7.578733 8.141812 10.112317 8.384964 9.639740 2.805160 2.417581 2.429306 5.206993 10.199760 1.395825 1.393313 0.000000 7.522252 1.456842 7.655141 2.699808 3.568886 8.776232 4.859335 6.755443 5.367212 5.961072 7.602064 7.237841 9.634094 10.633798 9.745911 7.874760 2.386718 11.627715 10.828933 11.726472 0.000000 8.922641 2.387999 9.010611 4.175157 4.589461 10.243791 5.972847 8.057747 6.678103 6.891863 8.778413 8.241155 11.100839 12.126290 11.158440 9.294326 3.647022 13.107424 12.225647 13.162299 1.511423 0.000000 2.609616 4.141261 3.226994 2.270087 2.753328 4.060094 2.169420 2.140192 1.078581 3.411433 3.403776 3.873692 5.175304 6.230620 5.592601 3.087505 2.795717 7.425218 6.902883 7.727624 4.920015 6.340385 0.000000 5.237693 4.527784 5.830373 4.822785 2.596917 7.305075 2.156609 3.836752 3.402295 1.084967 3.401944 2.148562 8.521492 9.699081 8.776216 6.033288 3.956994 10.934938 10.133086 11.140550 5.976269 6.692575 4.310917 0.000000 2.615230 7.469537 3.737785 6.328457 5.300302 4.338618 3.896295 2.145197 3.410936 3.411578 1.082770 2.172790 5.549994 6.515537 6.105893 3.420557 6.279520 7.767580 7.430330 8.178777 8.664942 9.857376 4.281135 4.309913 0.000000 4.539924 6.708234 5.341730 6.356606 4.537754 6.535513 3.402796 3.368899 3.879396 2.141329 2.150511 1.083916 7.754095 8.844225 8.116461 5.379246 5.832041 10.086240 9.460646 10.372755 8.101995 9.002331 4.957609 2.465824 2.507687 0.000000 5.709277 2.275784 6.077406 3.155336 1.012155 7.561231 2.062655 4.457721 3.344659 2.515497 4.716987 3.901205 8.683288 9.856676 8.862104 6.344307 2.017663 11.031844 10.161234 11.179374 3.732065 4.445236 3.746175 2.269758 5.783407 4.574142 0.000000 2.261466 8.389108 3.151428 6.315234 6.882877 1.012328 5.825933 3.662429 4.460462 6.411979 4.521554 5.864906 2.067306 2.509961 3.353304 2.010275 7.048620 3.897765 4.481198 4.711269 9.007106 10.488690 4.264457 7.496459 4.384318 6.656544 7.800567 0.000000 4.508177 10.314340 4.827743 8.130126 8.997828 2.591168 8.021601 5.905524 6.635077 8.655643 6.720607 8.085504 2.156326 1.085534 3.404001 3.944445 9.006445 2.150509 3.862649 3.401036 10.751597 12.257744 6.288196 9.740233 6.453263 8.830709 9.946438 2.258197 0.000000 4.154692 8.598847 2.281154 6.809838 7.319491 2.742482 6.488998 4.926842 5.372779 7.099619 5.694497 6.750554 2.157398 3.403915 1.079117 2.782065 7.429464 3.874377 2.150405 3.403870 9.149598 10.512742 5.130521 8.055382 5.714888 7.505416 8.133499 3.736468 4.300569 0.000000 6.699984 12.142791 6.375587 9.950563 10.984274 4.535935 10.086299 8.052146 8.708417 10.763499 8.862326 10.212958 3.401006 2.141328 3.879709 5.824659 10.888877 1.084469 3.392078 2.156670 12.445582 13.936582 8.275997 11.837995 8.565318 10.940908 11.937997 4.566444 2.465621 4.958814 0.000000 6.458923 10.719045 4.740659 8.898583 9.651919 4.614234 8.909725 7.356917 7.782696 9.550963 8.104635 9.185866 3.390909 3.861758 2.140019 5.100930 9.619934 3.390850 1.084675 2.151652 11.086498 12.425548 7.427536 10.489838 8.016337 9.895974 10.470340 5.441252 4.947285 2.459874 4.294226 0.000000 7.476520 12.334713 6.359848 10.292341 11.277737 5.298141 10.472287 8.649735 9.191251 11.155839 9.443939 10.688401 3.889183 3.400873 3.410701 6.276805 11.166671 2.157656 2.156030 1.084027 12.608498 14.027172 8.754930 12.174018 9.222200 11.407830 12.179082 5.774440 4.297579 4.297444 2.491544 2.485606 0.000000 7.441159 2.080123 7.826756 2.654101 3.896182 8.673652 5.068018 6.783788 5.422771 6.229933 7.703927 7.443454 9.563775 10.456783 9.811669 7.883608 2.648898 11.476900 10.897973 11.689663 1.092215 2.170215 4.884105 6.334788 8.741540 8.342930 4.195044 8.793459 10.479433 9.319490 12.228775 11.245571 12.582016 0.000000 7.416349 2.079655 7.270436 2.664715 3.898181 8.438180 5.073071 6.764928 5.395640 6.264209 7.710782 7.473790 9.165645 10.176327 9.162497 7.580284 2.653451 11.081110 10.165770 11.084720 1.092217 2.170428 4.822585 6.390375 8.748019 8.387525 4.201398 8.757806 10.382668 8.555549 11.915090 10.357733 11.919700 1.775330 0.000000 9.653884 3.342322 9.700801 4.805436 5.558158 10.834063 6.912162 8.887308 7.499229 7.903767 9.693621 9.233152 11.618781 12.586463 11.661579 9.967054 4.492441 13.509523 12.660027 13.552239 2.137469 1.093588 7.047979 7.753907 10.764890 10.028748 5.496012 11.071838 12.721748 11.058666 14.305014 12.844760 14.375559 2.506383 2.505432 0.000000 9.170579 2.649331 9.045267 4.598717 4.695538 10.487014 6.080636 8.236285 6.880990 6.895874 8.874463 8.256732 11.305802 12.409803 11.246164 9.461258 3.931119 13.360446 12.296630 13.316502 2.159773 1.093163 6.628024 6.612534 9.952122 8.962521 4.419021 10.819428 12.619299 10.518868 14.239915 12.413282 14.164801 3.078563 2.514981 1.772917 0.000000 9.191409 2.651203 9.499513 4.592817 4.695607 10.677944 6.078007 8.252913 6.903367 6.866731 8.869997 8.231146 11.631451 12.641023 11.781941 9.706882 3.929098 13.690720 12.909332 13.824622 2.159744 1.093207 6.673585 6.561158 9.947887 8.922862 4.415283 10.848573 12.699017 11.150249 14.503421 13.164217 14.726968 2.513444 3.078719 1.772868 1.778132 0.000000 C16H16N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0646,1.4066,-.8818;4.9792,-1.1833,.126;-1.6096,.4687,1.1263;2.8675,-1.4573,-.6619;3.5949,.5446,.2276;-2.9865,.3131,-.7203;2.4673,1.3769,.1194;.1702,1.8404,-.3788;1.2169,.9298,-.3211;2.6288,2.723,.4866;.305,3.172,-.0201;1.5579,3.6047,.416;-4.1018,-.4146,-.2533;-5.1277,-.657,-1.1791;-4.2273,-.8932,1.0567;-1.8781,.6922,-.0362;3.7279,-.7608,-.1507;-6.2618,-1.3665,-.8008;-5.3718,-1.6031,1.4204;-6.3929,-1.8452,.5038;5.2893,-2.5647,-.2175;6.73,-2.8066,.1699;1.0514,-.0962,-.6096;3.5987,3.0718,.8253;-.5438,3.8414,-.0819;1.6999,4.6402,.7031;4.4261,.9682,.6202;-3.0148,.5972,-1.6916;-5.0306,-.2874,-2.1952;-3.4462,-.716,1.7799;-7.0448,-1.5442,-1.5298;-5.4581,-1.9691,2.4378;-7.2771,-2.3984,.7992;5.1268,-2.701,-1.2889;4.6049,-3.2191,.3269;6.9996,-3.8385,-.0721;6.8785,-2.6549,1.2423;7.4005,-2.1387,-.3772; 0.4653776 0.1054893 0.0905699 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= 580 RedAO= T EigKep= 1.80D-06 NBF= 580 NBsUse= 579 1.00D-06 EigRej= 9.92D-07 NBFU= 579 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= 577 577 577 577 577 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1030.13587177678 -1030.13587178 1 1.025914328086e+03 -5.672414170179e+03 1.982706220091e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774132554 LenY= 3773769548 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.8958 253.25 0.0750 0.000 76 80 -0.25157 76 82 -0.12798 78 81 0.43042 78 82 -0.25026 79 81 0.36742 79 82 -0.11848 -1029.95595622 2 Singlet-A 4.9539 250.28 0.0204 0.000 77 80 0.15194 77 81 -0.16948 77 82 -0.20994 78 83 -0.27924 79 83 0.55178 3 Singlet-A 5.1588 240.34 0.3661 0.000 78 80 -0.11590 78 81 0.16543 79 80 0.55910 79 81 -0.33822 4 Singlet-A 5.1948 238.67 0.4913 0.000 76 81 0.11114 78 80 0.51866 78 81 -0.15551 79 80 0.31672 79 81 0.22029 79 82 0.14775 5 Singlet-A 5.2283 237.14 0.0353 0.000 78 80 -0.39501 78 81 -0.29007 79 80 0.25834 79 81 0.41754 79 82 -0.10020 6 Singlet-A 5.2930 234.24 0.1150 0.000 78 80 -0.19487 78 81 0.18313 79 82 0.63763 7 Singlet-A 5.3563 231.47 0.1387 0.000 78 81 0.28690 78 82 0.61614 8 Singlet-A 5.4939 225.68 0.0004 0.000 78 83 0.61814 79 83 0.33408 9 Singlet-A 5.6841 218.13 0.0000 0.000 78 85 -0.26146 79 84 0.59317 79 85 0.23558 10 Singlet-A 5.7174 216.86 0.0001 0.000 78 84 0.59626 79 85 -0.34582 PT24096S 2022-09-11T08:12:32.000 -19.18180 -19.17080 -19.11809 -19.11355 -14.36504 -14.36268 -10.34239 -10.33650 -10.24524 -10.23723 -10.23141 -10.22634 -10.18519 -10.18153 -10.18048 -10.17941 -10.17872 -10.17836 -10.17762 -10.17491 -10.17235 -10.16131 -1.12987 -1.12099 -1.04133 -1.02959 -0.96380 -0.96033 -0.86641 -0.85540 -0.78551 -0.77274 -0.75489 -0.75406 -0.74538 -0.67717 -0.66562 -0.63270 -0.62323 -0.61341 -0.58862 -0.58606 -0.56951 -0.55432 -0.53810 -0.51927 -0.50669 -0.50209 -0.49885 -0.49124 -0.47600 -0.46898 -0.45520 -0.45154 -0.44761 -0.44053 -0.44033 -0.43083 -0.42406 -0.41861 -0.39403 -0.39241 -0.39152 -0.38397 -0.37399 -0.36733 -0.36464 -0.36124 -0.35234 -0.33275 -0.32556 -0.32378 -0.31389 -0.30333 -0.29852 -0.26366 -0.26285 -0.23548 -0.23295 -0.02540 -0.02417 -0.02001 -0.01955 0.00251 0.00910 0.01793 0.02256 0.02841 0.03013 0.03542 0.03692 0.03991 0.04139 0.04529 0.04906 0.05006 0.05103 0.05647 0.06085 0.06432 0.06595 0.07592 0.07728 0.07946 0.08436 0.08565 0.09012 0.09244 0.09826 0.10116 0.10396 0.10797 0.11794 0.11869 0.12116 0.12606 0.12693 0.13311 0.13517 0.13620 0.13952 0.14267 0.14562 0.15015 0.15416 0.15638 0.15853 0.16108 0.16555 0.16816 0.17095 0.17277 0.17327 0.17976 0.18469 0.18880 0.19447 0.19730 0.19768 0.19887 0.20031 0.20447 0.20545 0.20712 0.21066 0.21166 0.21483 0.21667 0.21882 0.21983 0.22489 0.22825 0.23112 0.23185 0.23429 0.23726 0.24037 0.24268 0.24732 0.24966 0.25441 0.25707 0.25916 0.26104 0.26364 0.26647 0.27114 0.27464 0.27732 0.28202 0.28573 0.28684 0.28927 0.29194 0.29517 0.29997 0.30495 0.30995 0.31279 0.31445 0.31865 0.32084 0.32292 0.32646 0.32937 0.33585 0.33966 0.34342 0.35321 0.35739 0.36384 0.37088 0.37415 0.37757 0.38359 0.38635 0.38978 0.40220 0.41215 0.41523 0.41750 0.43054 0.43532 0.44319 0.46092 0.46702 0.47678 0.48307 0.48740 0.49355 0.50232 0.50456 0.51835 0.52275 0.53220 0.53420 0.53689 0.54096 0.54404 0.55159 0.55982 0.56282 0.56658 0.56962 0.57558 0.58016 0.58646 0.59056 0.59721 0.59940 0.61059 0.61434 0.61642 0.62826 0.63355 0.63579 0.63884 0.64747 0.65394 0.66101 0.66322 0.67030 0.67747 0.68162 0.68830 0.69447 0.69983 0.70293 0.70542 0.70598 0.71520 0.71695 0.72205 0.72986 0.73375 0.73962 0.74429 0.74927 0.75302 0.75748 0.76062 0.78900 0.79359 0.79869 0.82348 0.82940 0.83410 0.83871 0.84547 0.85188 0.86291 0.86348 0.86613 0.87470 0.88473 0.88755 0.88861 0.89551 0.90866 0.91583 0.92044 0.93005 0.93686 0.94744 0.95987 0.97538 0.98211 0.98854 0.99183 1.00653 1.01027 1.01653 1.02420 1.02553 1.03206 1.03851 1.05556 1.06735 1.07828 1.07914 1.09622 1.09913 1.10234 1.10868 1.11685 1.12239 1.12865 1.13837 1.14432 1.14805 1.15360 1.16711 1.18369 1.19638 1.20786 1.21503 1.22754 1.23734 1.23995 1.25259 1.25939 1.26752 1.28276 1.31919 1.33370 1.34594 1.36427 1.37541 1.37735 1.41132 1.42335 1.43164 1.46095 1.46257 1.48600 1.49400 1.50713 1.50905 1.51976 1.52204 1.52926 1.53456 1.55433 1.55731 1.56019 1.56208 1.56590 1.56652 1.56941 1.57177 1.57298 1.58942 1.60011 1.61750 1.62642 1.65140 1.65523 1.66022 1.66177 1.66299 1.67052 1.67438 1.67739 1.68322 1.71763 1.73816 1.73898 1.74510 1.76113 1.76519 1.77348 1.77996 1.78052 1.79164 1.79982 1.81667 1.82478 1.85074 1.85535 1.85581 1.87603 1.87915 1.89727 1.90199 1.90550 1.91398 1.91895 1.92723 1.93050 1.94265 1.95026 1.95793 1.96305 1.96824 1.98379 1.99614 2.00083 2.00207 2.01604 2.02226 2.02844 2.04655 2.05552 2.05904 2.08070 2.08209 2.09219 2.10911 2.15460 2.15814 2.18299 2.19535 2.22563 2.23031 2.23841 2.24775 2.24830 2.25823 2.27574 2.34534 2.35686 2.37028 2.39124 2.39651 2.41230 2.41534 2.41800 2.42210 2.44898 2.45540 2.45784 2.46789 2.48434 2.49437 2.50411 2.51539 2.55449 2.59312 2.61015 2.61610 2.61995 2.63802 2.64057 2.64237 2.66449 2.67463 2.68191 2.68716 2.69473 2.69622 2.70559 2.71207 2.72005 2.72508 2.73852 2.75057 2.75613 2.76708 2.77462 2.77743 2.78410 2.79484 2.80426 2.80697 2.81640 2.82260 2.82626 2.82817 2.83830 2.84104 2.86408 2.87180 2.87843 2.89023 2.89529 2.90369 2.90546 2.91344 2.93400 2.93553 2.95709 2.99265 3.01043 3.01160 3.04395 3.06375 3.06952 3.07526 3.10147 3.10728 3.12789 3.14157 3.14991 3.19483 3.20172 3.20414 3.27550 3.28818 3.32487 3.33447 3.34986 3.35880 3.36224 3.36613 3.38933 3.40082 3.42669 3.43926 3.48886 3.51981 3.53700 3.55283 3.56677 3.63075 3.63745 3.64548 3.66994 3.70299 3.80538 3.81249 3.82020 3.86473 3.87086 3.89237 3.90395 3.90760 3.91209 3.99630 4.01902 4.05221 4.06206 4.10016 4.10829 4.14895 4.15255 4.16848 4.17677 4.20393 4.26258 4.80215 4.81126 4.84694 4.84892 4.98588 5.03975 5.04776 5.05330 5.06348 5.12766 5.25995 5.27423 5.41137 5.47008 5.72525 5.77544 5.88035 5.92155 23.60765 23.62526 23.84057 23.85646 23.85918 23.94393 23.94846 23.95086 23.95768 23.97437 24.06616 24.07109 24.09709 24.10016 24.18857 24.19409 35.62881 35.64048 49.91285 49.94186 50.01923 50.02145 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.046783 -0.128696 -0.334519 -0.420017 -0.404540 -0.309632 0.161504 0.022080 0.194215 -0.808172 0.342083 -0.257141 0.157268 -0.733505 0.602766 0.010249 0.252754 -0.264735 -0.435146 -0.134349 0.015015 -0.504049 0.183359 0.154402 0.158163 0.167016 0.362702 0.361923 0.151487 0.168187 0.161242 0.161468 0.157625 0.179357 0.180596 0.166406 0.155175 0.154240 -0.00000 2.7116 1.4552 -1.6472 3.4905 -85.0046 -115.4705 -127.1086 1.5804 13.7682 -1.1665 24.1900 -6.2759 -17.9140 1.5804 13.7682 -1.1665 117.4083 27.0075 -12.3807 67.8112 -75.1182 -24.3402 -16.3445 -14.5174 18.4062 23.5520 -10888.6875 -2424.3218 -508.3951 -9.6419 187.0865 -184.5429 42.9856 34.4283 -24.2723 -2166.0871 -2001.9090 -550.9629 -5.6125 8.2240 1.0385 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS26 APULGAR 2022-09-11T00:00:00.000 0 Electronic spectrum desmedipham CONF15 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1030.1358718 RMSD=2.960e-09 PG=C01 [X(C16H16N2O4)] 0 1.0179055221 1.1022942541 1.3026646875 0 -5.0677299332 -0.902357209 -0.4852949282 0 1.5966537772 0.7039243866 -0.8688213802 0 -2.9911809854 -1.4529770854 0.2494392946 0 -3.6286745392 0.7381501036 -0.0977993639 0 2.909501591 0.0175584475 0.9018821425 0 -2.4801357584 1.4697069392 0.2507264496 0 -0.186674302 1.6991947804 0.9043442841 0 -1.2583713405 0.8758039282 0.5857364548 0 -2.588664704 2.8701249945 0.2473083195 0 -0.2692828046 3.0822998167 0.9057772105 0 -1.4940743412 3.6613244298 0.5712413498 0 4.016106083 -0.6037758703 0.2847215308 0 5.0045896837 -1.1190803271 1.1366820201 0 4.1679919826 -0.7264816742 -1.1019796911 0 1.8353080886 0.604427616 0.3172123491 0 -3.813455444 -0.6147429749 -0.0794600172 0 6.1277602824 -1.7468556598 0.6102649938 0 5.3010576857 -1.358866074 -1.614133385 0 6.2849575153 -1.8712518749 -0.7710903006 0 -5.4306065345 -2.3127369979 -0.5244994695 0 -6.8652310083 -2.3899389358 -0.993853424 0 -1.1335683634 -0.1954658271 0.5976277045 0 -3.5363657106 3.3319114331 -0.0091475988 0 0.5972276244 3.6795457778 1.16042914 0 -1.5952236351 4.7404848195 0.5637213998 0 -4.4337918214 1.2809751098 -0.3834304288 0 2.9160289375 0.0357154766 1.9140266526 0 4.8869849772 -1.0254816923 2.2117595272 0 3.4157275837 -0.3364000885 -1.7701317116 0 6.881645933 -2.1390002747 1.2840251141 0 5.4079563978 -1.4482328481 -2.6898218596 0 7.1606495884 -2.3606461588 -1.181907102 0 -5.3060661189 -2.7312319971 0.4766423117 0 -4.7499044952 -2.826846076 -1.2066102105 0 -7.1737461852 -3.4381797089 -1.037937214 0 -6.9752291677 -1.9567711932 -1.9914860287 0 -7.531812126 -1.8640025981 -0.305259149 Gaussian 16 11-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C16H16N2O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0179,1.1023,1.3027;-5.0677,-.9024,-.4853;1.5967,.7039,-.8688;-2.9912,-1.453,.2494;-3.6287,.7381,-.0978;2.9095,.0176,.9019;-2.4801,1.4697,.2507;-.1867,1.6992,.9043;-1.2584,.8758,.5857;-2.5887,2.8701,.2473;-.2693,3.0823,.9058;-1.4941,3.6613,.5712;4.0161,-.6038,.2847;5.0046,-1.1191,1.1367;4.168,-.7265,-1.102;1.8353,.6044,.3172;-3.8135,-.6147,-.0795;6.1278,-1.7469,.6103;5.3011,-1.3589,-1.6141;6.285,-1.8713,-.7711;-5.4306,-2.3127,-.5245;-6.8652,-2.3899,-.9939;-1.1336,-.1955,.5976;-3.5364,3.3319,-.0091;.5972,3.6795,1.1604;-1.5952,4.7405,.5637;-4.4338,1.281,-.3834;2.916,.0357,1.914;4.887,-1.0255,2.2118;3.4157,-.3364,-1.7701;6.8816,-2.139,1.284;5.408,-1.4482,-2.6898;7.1607,-2.3606,-1.1819;-5.3061,-2.7312,.4766;-4.7499,-2.8268,-1.2066;-7.1737,-3.4382,-1.0379;-6.9752,-1.9568,-1.9915;-7.5318,-1.864,-.3053; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/de #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 desmedipham CONF15 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1134 A 1002 A 1002 1452 1134 79 79 1633.6845576094 38 38 38 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 -0.0315418072 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.652096 0.000000 2.282323 6.865948 0.000000 4.869442 2.270478 5.191431 0.000000 4.866683 2.216370 5.282017 2.308248 0.000000 2.217073 8.149032 2.308692 6.116062 6.653297 0.000000 3.671220 3.586650 4.296513 2.967027 1.405627 5.619691 0.000000 1.402128 5.702971 2.704614 4.269701 3.711504 3.523381 2.395798 0.000000 2.397232 4.338223 3.208808 2.922148 2.470730 4.267048 1.399164 1.388531 0.000000 4.152873 4.573193 4.843043 4.341801 2.397089 6.228598 1.404621 2.751787 2.421060 0.000000 2.394743 6.390436 3.505366 5.329939 4.217549 4.415578 2.813791 1.385571 2.439128 2.420358 0.000000 3.659735 5.891899 4.513601 5.338629 3.680908 5.725193 2.424507 2.381219 2.795513 1.388905 1.395456 0.000000 3.596678 9.121302 2.982363 7.058644 7.771085 1.411211 6.819211 4.832284 5.486336 7.462733 5.686600 6.973899 0.000000 4.566805 10.204381 4.354241 8.051772 8.916642 2.395093 7.969181 5.911504 6.596043 8.623355 6.746751 8.087313 1.403024 0.000000 4.364605 9.257958 2.951644 7.321741 7.996345 2.480495 7.130965 5.373301 5.904331 7.772295 6.182824 7.356052 1.400381 2.421907 0.000000 1.373730 7.111002 1.213891 5.247142 5.481352 1.356520 4.401839 2.373110 3.117147 4.970896 3.303871 4.527023 2.493329 3.699508 3.037571 0.000000 5.310418 1.349307 5.624167 1.219404 1.365577 6.823561 2.496337 4.413130 3.031942 3.708260 5.215360 4.907921 7.838034 8.915788 8.047455 5.792431 0.000000 5.891323 11.280622 5.359566 9.130808 10.092801 3.681764 9.196272 7.199572 7.837977 9.870375 8.020613 9.345710 2.423158 1.390226 2.795288 4.903015 10.029216 0.000000 5.736760 10.440040 4.305021 8.499587 9.297143 3.734223 8.486784 6.768284 7.270439 9.143142 7.556626 8.726511 2.413900 2.777116 1.395009 4.426741 9.272718 2.404563 0.000000 6.394081 11.397541 5.349886 9.341476 10.273383 4.214279 9.435729 7.578733 8.141812 10.112317 8.384964 9.639740 2.805160 2.417581 2.429306 5.206993 10.199760 1.395825 1.393313 0.000000 7.522252 1.456842 7.655141 2.699808 3.568886 8.776232 4.859335 6.755443 5.367212 5.961072 7.602064 7.237841 9.634094 10.633798 9.745911 7.874760 2.386718 11.627715 10.828933 11.726472 0.000000 8.922641 2.387999 9.010611 4.175157 4.589461 10.243791 5.972847 8.057747 6.678103 6.891863 8.778413 8.241155 11.100839 12.126290 11.158440 9.294326 3.647022 13.107424 12.225647 13.162299 1.511423 0.000000 2.609616 4.141261 3.226994 2.270087 2.753328 4.060094 2.169420 2.140192 1.078581 3.411433 3.403776 3.873692 5.175304 6.230620 5.592601 3.087505 2.795717 7.425218 6.902883 7.727624 4.920015 6.340385 0.000000 5.237693 4.527784 5.830373 4.822785 2.596917 7.305075 2.156609 3.836752 3.402295 1.084967 3.401944 2.148562 8.521492 9.699081 8.776216 6.033288 3.956994 10.934938 10.133086 11.140550 5.976269 6.692575 4.310917 0.000000 2.615230 7.469537 3.737785 6.328457 5.300302 4.338618 3.896295 2.145197 3.410936 3.411578 1.082770 2.172790 5.549994 6.515537 6.105893 3.420557 6.279520 7.767580 7.430330 8.178777 8.664942 9.857376 4.281135 4.309913 0.000000 4.539924 6.708234 5.341730 6.356606 4.537754 6.535513 3.402796 3.368899 3.879396 2.141329 2.150511 1.083916 7.754095 8.844225 8.116461 5.379246 5.832041 10.086240 9.460646 10.372755 8.101995 9.002331 4.957609 2.465824 2.507687 0.000000 5.709277 2.275784 6.077406 3.155336 1.012155 7.561231 2.062655 4.457721 3.344659 2.515497 4.716987 3.901205 8.683288 9.856676 8.862104 6.344307 2.017663 11.031844 10.161234 11.179374 3.732065 4.445236 3.746175 2.269758 5.783407 4.574142 0.000000 2.261466 8.389108 3.151428 6.315234 6.882877 1.012328 5.825933 3.662429 4.460462 6.411979 4.521554 5.864906 2.067306 2.509961 3.353304 2.010275 7.048620 3.897765 4.481198 4.711269 9.007106 10.488690 4.264457 7.496459 4.384318 6.656544 7.800567 0.000000 4.508177 10.314340 4.827743 8.130126 8.997828 2.591168 8.021601 5.905524 6.635077 8.655643 6.720607 8.085504 2.156326 1.085534 3.404001 3.944445 9.006445 2.150509 3.862649 3.401036 10.751597 12.257744 6.288196 9.740233 6.453263 8.830709 9.946438 2.258197 0.000000 4.154692 8.598847 2.281154 6.809838 7.319491 2.742482 6.488998 4.926842 5.372779 7.099619 5.694497 6.750554 2.157398 3.403915 1.079117 2.782065 7.429464 3.874377 2.150405 3.403870 9.149598 10.512742 5.130521 8.055382 5.714888 7.505416 8.133499 3.736468 4.300569 0.000000 6.699984 12.142791 6.375587 9.950563 10.984274 4.535935 10.086299 8.052146 8.708417 10.763499 8.862326 10.212958 3.401006 2.141328 3.879709 5.824659 10.888877 1.084469 3.392078 2.156670 12.445582 13.936582 8.275997 11.837995 8.565318 10.940908 11.937997 4.566444 2.465621 4.958814 0.000000 6.458923 10.719045 4.740659 8.898583 9.651919 4.614234 8.909725 7.356917 7.782696 9.550963 8.104635 9.185866 3.390909 3.861758 2.140019 5.100930 9.619934 3.390850 1.084675 2.151652 11.086498 12.425548 7.427536 10.489838 8.016337 9.895974 10.470340 5.441252 4.947285 2.459874 4.294226 0.000000 7.476520 12.334713 6.359848 10.292341 11.277737 5.298141 10.472287 8.649735 9.191251 11.155839 9.443939 10.688401 3.889183 3.400873 3.410701 6.276805 11.166671 2.157656 2.156030 1.084027 12.608498 14.027172 8.754930 12.174018 9.222200 11.407830 12.179082 5.774440 4.297579 4.297444 2.491544 2.485606 0.000000 7.441159 2.080123 7.826756 2.654101 3.896182 8.673652 5.068018 6.783788 5.422771 6.229933 7.703927 7.443454 9.563775 10.456783 9.811669 7.883608 2.648898 11.476900 10.897973 11.689663 1.092215 2.170215 4.884105 6.334788 8.741540 8.342930 4.195044 8.793459 10.479433 9.319490 12.228775 11.245571 12.582016 0.000000 7.416349 2.079655 7.270436 2.664715 3.898181 8.438180 5.073071 6.764928 5.395640 6.264209 7.710782 7.473790 9.165645 10.176327 9.162497 7.580284 2.653451 11.081110 10.165770 11.084720 1.092217 2.170428 4.822585 6.390375 8.748019 8.387525 4.201398 8.757806 10.382668 8.555549 11.915090 10.357733 11.919700 1.775330 0.000000 9.653884 3.342322 9.700801 4.805436 5.558158 10.834063 6.912162 8.887308 7.499229 7.903767 9.693621 9.233152 11.618781 12.586463 11.661579 9.967054 4.492441 13.509523 12.660027 13.552239 2.137469 1.093588 7.047979 7.753907 10.764890 10.028748 5.496012 11.071838 12.721748 11.058666 14.305014 12.844760 14.375559 2.506383 2.505432 0.000000 9.170579 2.649331 9.045267 4.598717 4.695538 10.487014 6.080636 8.236285 6.880990 6.895874 8.874463 8.256732 11.305802 12.409803 11.246164 9.461258 3.931119 13.360446 12.296630 13.316502 2.159773 1.093163 6.628024 6.612534 9.952122 8.962521 4.419021 10.819428 12.619299 10.518868 14.239915 12.413282 14.164801 3.078563 2.514981 1.772917 0.000000 9.191409 2.651203 9.499513 4.592817 4.695607 10.677944 6.078007 8.252913 6.903367 6.866731 8.869997 8.231146 11.631451 12.641023 11.781941 9.706882 3.929098 13.690720 12.909332 13.824622 2.159744 1.093207 6.673585 6.561158 9.947887 8.922862 4.415283 10.848573 12.699017 11.150249 14.503421 13.164217 14.726968 2.513444 3.078719 1.772868 1.778132 0.000000 C16H16N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0646,1.4066,-.8818;4.9792,-1.1833,.126;-1.6096,.4687,1.1263;2.8675,-1.4573,-.6619;3.5949,.5446,.2276;-2.9865,.3131,-.7203;2.4673,1.3769,.1194;.1702,1.8404,-.3788;1.2169,.9298,-.3211;2.6288,2.723,.4866;.305,3.172,-.0201;1.5579,3.6047,.416;-4.1018,-.4146,-.2533;-5.1277,-.657,-1.1791;-4.2273,-.8932,1.0567;-1.8781,.6922,-.0362;3.7279,-.7608,-.1507;-6.2618,-1.3665,-.8008;-5.3718,-1.6031,1.4204;-6.3929,-1.8452,.5038;5.2893,-2.5647,-.2175;6.73,-2.8066,.1699;1.0514,-.0962,-.6096;3.5987,3.0718,.8253;-.5438,3.8414,-.0819;1.6999,4.6402,.7031;4.4261,.9682,.6202;-3.0148,.5972,-1.6916;-5.0306,-.2874,-2.1952;-3.4462,-.716,1.7799;-7.0448,-1.5442,-1.5298;-5.4581,-1.9691,2.4378;-7.2771,-2.3984,.7992;5.1268,-2.701,-1.2889;4.6049,-3.2191,.3269;6.9996,-3.8385,-.0721;6.8785,-2.6549,1.2423;7.4005,-2.1387,-.3772; 0.4653776 0.1054893 0.0905699 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= 1002 RedAO= T EigKep= 1.06D-06 NBF= 1002 NBsUse= 1001 1.00D-06 EigRej= 6.66D-07 NBFU= 1001 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= 1066 1066 1066 1066 1066 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1030.14089801535 -1030.20829929869 -0.067401283345 -1030.20834580449 -0.000046505797 -1030.20861972610 -0.000273921610 -1030.20863770987 -0.000017983764 -1030.20864226589 -0.000004556021 -1030.20864253833 -0.000000272447 -1030.20864255701 -0.000000018674 -1030.20864255868 -0.000000001673 -1030.20864255873 -0.000000000050 -1030.20864255883 -0.000000000099 -1030.20864256 11 1.025578367141e+03 -5.672483639225e+03 1.983038879300e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772273242 LenY= 3770986152 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. PT22969.600S 2022-09-11T08:36:34.000 -19.18101 -19.17020 -19.11611 -19.11150 -14.36318 -14.36078 -10.33856 -10.33253 -10.24304 -10.23507 -10.22953 -10.22443 -10.18357 -10.17967 -10.17849 -10.17792 -10.17732 -10.17647 -10.17624 -10.17341 -10.17092 -10.15996 -1.12583 -1.11691 -1.03734 -1.02568 -0.96108 -0.95756 -0.86400 -0.85334 -0.78331 -0.77050 -0.75314 -0.75235 -0.74340 -0.67470 -0.66347 -0.63067 -0.62146 -0.61158 -0.58664 -0.58432 -0.56736 -0.55218 -0.53627 -0.51759 -0.50500 -0.50111 -0.49731 -0.48965 -0.47432 -0.46710 -0.45349 -0.45002 -0.44647 -0.43916 -0.43874 -0.42933 -0.42266 -0.41739 -0.39343 -0.39196 -0.39096 -0.38257 -0.37250 -0.36609 -0.36406 -0.36037 -0.35106 -0.33208 -0.32497 -0.32305 -0.31329 -0.30199 -0.29706 -0.26305 -0.26249 -0.23497 -0.23250 -0.02503 -0.02410 -0.01998 -0.01970 0.00132 0.00773 0.01641 0.02099 0.02681 0.02883 0.03418 0.03749 0.03915 0.04166 0.04387 0.04770 0.04828 0.04982 0.05519 0.05933 0.06287 0.06457 0.07479 0.07571 0.07832 0.08301 0.08441 0.08894 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0.51363 0.52010 0.52373 0.52404 0.53211 0.53512 0.53722 0.54156 0.54519 0.54961 0.55050 0.55418 0.55833 0.56357 0.56484 0.56951 0.57113 0.57435 0.57672 0.58164 0.58581 0.58754 0.58977 0.59465 0.59875 0.60203 0.60810 0.60978 0.61405 0.61679 0.61885 0.62098 0.62620 0.63009 0.63427 0.63708 0.63911 0.64126 0.64603 0.65041 0.65509 0.65663 0.66215 0.66632 0.67207 0.67644 0.67875 0.68284 0.69106 0.69245 0.69573 0.69888 0.70292 0.70721 0.70858 0.71044 0.71708 0.71904 0.72326 0.72572 0.73320 0.73933 0.74137 0.74682 0.75519 0.76018 0.76585 0.76836 0.77596 0.77907 0.78248 0.78962 0.79225 0.79699 0.79939 0.81248 0.81803 0.82576 0.82926 0.83094 0.83814 0.84404 0.85005 0.85329 0.85420 0.86272 0.87048 0.87776 0.88174 0.88746 0.89831 0.90527 0.91380 0.92130 0.92845 0.93343 0.93538 0.94454 0.94852 0.95760 0.96200 0.96643 0.97530 0.97774 0.98600 0.98849 1.00175 1.01008 1.01722 1.02394 1.02661 1.03130 1.04067 1.05265 1.05687 1.05980 1.06973 1.08130 1.08308 1.08824 1.09200 1.09475 1.10132 1.10462 1.11291 1.11365 1.12008 1.12350 1.12573 1.13021 1.13240 1.14320 1.14930 1.15020 1.15253 1.16338 1.16493 1.17334 1.17477 1.18099 1.18594 1.18993 1.19718 1.19916 1.20176 1.20656 1.20977 1.21355 1.22417 1.22753 1.22908 1.23303 1.23741 1.24065 1.24588 1.24626 1.25137 1.25518 1.26301 1.26507 1.27030 1.27292 1.27523 1.27657 1.28294 1.28465 1.28759 1.29198 1.29770 1.30137 1.30842 1.31359 1.31749 1.32016 1.32783 1.33278 1.33475 1.33935 1.34243 1.34717 1.34752 1.35054 1.35824 1.36527 1.36962 1.37166 1.37579 1.37984 1.38238 1.39357 1.39682 1.40071 1.40982 1.41209 1.42050 1.42403 1.42947 1.43648 1.43724 1.44811 1.45154 1.45807 1.46395 1.46774 1.47366 1.47815 1.48158 1.48337 1.48809 1.49247 1.49618 1.50284 1.50859 1.50989 1.51224 1.51825 1.52411 1.53294 1.54461 1.55045 1.55580 1.56757 1.57330 1.57563 1.58575 1.59944 1.60125 1.61246 1.62273 1.63015 1.63402 1.64449 1.65745 1.66638 1.67967 1.68727 1.70309 1.70967 1.71165 1.71452 1.72447 1.73988 1.74686 1.74965 1.75926 1.79665 1.80601 1.81513 1.82429 1.84182 1.85315 1.86927 1.87500 1.88169 1.89352 1.89534 1.90332 1.90361 1.91102 1.91859 1.93033 1.93477 1.94807 1.96414 1.97024 1.98798 2.00008 2.00891 2.01465 2.01991 2.02278 2.03796 2.04013 2.04514 2.04945 2.05310 2.06589 2.07012 2.07710 2.08056 2.10876 2.11946 2.12813 2.13520 2.14519 2.15161 2.16000 2.16439 2.16824 2.18095 2.21040 2.21923 2.22490 2.24679 2.27277 2.27527 2.30661 2.31711 2.33312 2.33832 2.36747 2.37802 2.38434 2.38643 2.38939 2.41497 2.42843 2.43508 2.44093 2.45229 2.45882 2.46251 2.47289 2.48192 2.49034 2.49746 2.51159 2.55470 2.55985 2.57807 2.59099 2.61195 2.61895 2.62203 2.63602 2.65422 2.67815 2.70127 2.70998 2.71205 2.73183 2.74887 2.75822 2.75995 2.76696 2.77994 2.78815 2.79243 2.79949 2.80385 2.81212 2.81223 2.82243 2.82871 2.84000 2.84367 2.85020 2.85510 2.86214 2.86938 2.87020 2.87329 2.88276 2.88598 2.88977 2.89383 2.89802 2.90087 2.90549 2.91424 2.91875 2.92613 2.93953 2.94585 2.96053 2.96560 2.97331 2.98585 2.98663 2.99663 3.01258 3.02152 3.02362 3.02796 3.04055 3.04372 3.04953 3.05947 3.06571 3.08414 3.08723 3.10339 3.10441 3.11008 3.12322 3.13278 3.14483 3.15998 3.17912 3.20272 3.20492 3.20900 3.21274 3.22489 3.23360 3.23949 3.24502 3.25413 3.25677 3.26274 3.26705 3.26937 3.28412 3.29423 3.30293 3.31181 3.31255 3.31639 3.32330 3.33424 3.34333 3.36421 3.36958 3.37138 3.37491 3.38548 3.39485 3.39652 3.40258 3.40487 3.41312 3.42993 3.43711 3.44894 3.46598 3.48043 3.49997 3.50645 3.51414 3.51698 3.52463 3.53261 3.55137 3.56151 3.57145 3.58555 3.59297 3.60373 3.60646 3.61562 3.62290 3.62516 3.63305 3.63763 3.65347 3.65673 3.65787 3.66575 3.66983 3.68425 3.70078 3.70998 3.71748 3.73663 3.73948 3.75361 3.75635 3.76107 3.76695 3.78047 3.78532 3.78707 3.79403 3.80298 3.81171 3.81203 3.82783 3.83657 3.84741 3.87549 3.87698 3.89243 3.90131 3.90833 3.91692 3.94175 3.95636 3.97387 3.98613 4.00053 4.03587 4.03629 4.04548 4.06410 4.07257 4.09018 4.09595 4.09899 4.11727 4.13061 4.14209 4.15507 4.17192 4.18223 4.18322 4.18818 4.20137 4.23090 4.23999 4.24627 4.25550 4.26357 4.27848 4.28487 4.29677 4.30564 4.30992 4.31503 4.32185 4.32892 4.33209 4.33539 4.34881 4.35497 4.35943 4.36406 4.37241 4.39493 4.40154 4.42207 4.43153 4.45030 4.45705 4.45973 4.46181 4.46436 4.48140 4.49416 4.49769 4.50438 4.52411 4.53049 4.53716 4.54867 4.55427 4.55435 4.57294 4.57484 4.58517 4.60218 4.61047 4.63407 4.64542 4.66281 4.66496 4.67102 4.67881 4.70024 4.70202 4.72877 4.74190 4.74824 4.75722 4.78608 4.78933 4.83027 4.83114 4.86230 4.87110 4.89057 4.91797 4.93480 4.98272 4.98997 5.02360 5.03814 5.05130 5.08969 5.10745 5.12741 5.13664 5.16275 5.16625 5.18720 5.21178 5.23069 5.23713 5.24069 5.27704 5.29708 5.33224 5.35114 5.37568 5.38599 5.39741 5.40152 5.46192 5.47335 5.53308 5.54853 5.57977 5.58596 5.59686 5.60372 5.61306 5.61710 5.62292 5.64173 5.70110 5.70697 5.73984 5.75377 5.76878 5.81262 5.84071 5.86056 5.90380 5.91774 5.94572 5.94987 5.95403 5.97498 5.99620 6.01216 6.03538 6.05191 6.08134 6.08187 6.15459 6.19485 6.24403 6.29479 6.31143 6.33337 6.33925 6.39254 6.41370 6.42090 6.60160 6.68028 6.68992 6.73974 6.80359 7.00088 7.04291 7.08056 7.08482 7.08826 7.11664 7.13099 7.13822 7.14327 7.15523 7.15999 7.19130 7.19199 7.20678 7.22931 7.23269 7.24699 7.30382 7.30987 7.31694 7.32393 7.32493 7.34041 7.35021 7.35877 7.35962 7.37499 7.38029 7.39737 7.41793 7.42535 7.43025 7.43867 7.44493 7.44811 7.48108 7.49553 7.49826 7.50870 7.54901 7.58947 7.59368 7.62290 7.63048 7.64809 7.65173 7.68802 7.73409 7.77462 7.85522 7.85968 7.88197 7.90675 7.93241 7.94667 7.94975 7.96029 7.96858 7.97526 7.99320 8.00746 8.02345 8.05235 8.08311 8.11172 8.16174 8.21650 8.22060 8.27922 8.28215 8.29347 8.30295 8.31115 8.32286 8.36661 8.44132 8.45034 8.47460 8.49118 8.56544 8.62093 8.72189 9.38010 9.38269 10.33642 10.33992 10.61851 10.62151 10.81009 10.82086 11.24195 11.24860 11.40731 11.40968 14.38267 14.40325 14.40857 14.43467 14.45971 14.47387 14.49578 14.50930 14.52013 14.60018 14.67650 14.68941 14.81295 14.84834 14.98453 15.00185 15.10266 15.12729 15.20053 15.21073 24.00346 24.10476 24.25462 24.51443 24.94555 24.95951 24.98815 25.01162 25.17230 25.19626 25.37094 25.38709 25.41172 25.43362 25.79661 25.80985 36.15187 36.16298 50.23427 50.24733 50.48633 50.50560 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.741894 -0.591179 -0.742248 -0.780193 -0.942357 -0.912897 0.982535 0.950903 -0.546489 -0.995334 -0.189024 0.132100 0.739536 -0.714048 0.021306 1.078490 1.227373 -0.061388 -0.131498 -0.310189 0.153007 -0.463714 0.193434 0.151601 0.158977 0.154777 0.291336 0.300481 0.147234 0.179054 0.152017 0.151605 0.153672 0.167384 0.167476 0.159328 0.154829 0.153996 -0.00000 2.7751 1.4962 -1.6869 3.5757 -85.1161 -115.6912 -126.7114 1.4149 13.8761 -1.3478 24.0568 -6.5183 -17.5385 1.4149 13.8761 -1.3478 124.3704 26.3199 -12.5391 66.0746 -72.3353 -23.6261 -15.2908 -13.9334 17.7003 22.5796 -10887.1613 -2432.5195 -508.0172 -23.0873 188.6704 -182.3530 40.6283 34.5297 -24.1692 -2173.6790 -2002.5138 -549.8364 -6.8650 9.2924 -0.2660 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS26 APULGAR 2022-09-11T00:00:00.000 0 Single Point desmedipham CONF15octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1030.2086426 RMSD=6.849e-09 Dipole=-1.0935527,0.4348049,0.7707759 Quadrupole=17.120634,-5.6028842,-11.5177498,-4.6669902,10.4302809,2.4677998 PG=C01 [X(C16H16N2O4)] 0 1.0179055221 1.1022942541 1.3026646875 0 -5.0677299332 -0.902357209 -0.4852949282 0 1.5966537772 0.7039243866 -0.8688213802 0 -2.9911809854 -1.4529770854 0.2494392946 0 -3.6286745392 0.7381501036 -0.0977993639 0 2.909501591 0.0175584475 0.9018821425 0 -2.4801357584 1.4697069392 0.2507264496 0 -0.186674302 1.6991947804 0.9043442841 0 -1.2583713405 0.8758039282 0.5857364548 0 -2.588664704 2.8701249945 0.2473083195 0 -0.2692828046 3.0822998167 0.9057772105 0 -1.4940743412 3.6613244298 0.5712413498 0 4.016106083 -0.6037758703 0.2847215308 0 5.0045896837 -1.1190803271 1.1366820201 0 4.1679919826 -0.7264816742 -1.1019796911 0 1.8353080886 0.604427616 0.3172123491 0 -3.813455444 -0.6147429749 -0.0794600172 0 6.1277602824 -1.7468556598 0.6102649938 0 5.3010576857 -1.358866074 -1.614133385 0 6.2849575153 -1.8712518749 -0.7710903006 0 -5.4306065345 -2.3127369979 -0.5244994695 0 -6.8652310083 -2.3899389358 -0.993853424 0 -1.1335683634 -0.1954658271 0.5976277045 0 -3.5363657106 3.3319114331 -0.0091475988 0 0.5972276244 3.6795457778 1.16042914 0 -1.5952236351 4.7404848195 0.5637213998 0 -4.4337918214 1.2809751098 -0.3834304288 0 2.9160289375 0.0357154766 1.9140266526 0 4.8869849772 -1.0254816923 2.2117595272 0 3.4157275837 -0.3364000885 -1.7701317116 0 6.881645933 -2.1390002747 1.2840251141 0 5.4079563978 -1.4482328481 -2.6898218596 0 7.1606495884 -2.3606461588 -1.181907102 0 -5.3060661189 -2.7312319971 0.4766423117 0 -4.7499044952 -2.826846076 -1.2066102105 0 -7.1737461852 -3.4381797089 -1.037937214 0 -6.9752291677 -1.9567711932 -1.9914860287 0 -7.531812126 -1.8640025981 -0.305259149