Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization trifluralin CONF4 octanol EM64L-G16RevC.01 24-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 87 87 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C13H16F3N3O4)] C1[X(C13H16F3N3O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 319.1520095999998 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.3269,.0107,1.2492;-4.3404,-1.0939,-.5937;-4.3035,1.0575,-.6253;-.048,-3.4839,-.227;-.0184,3.3273,.5482;1.1649,-2.5602,1.2698;1.1787,2.5874,-1.0583;1.8891,-.0797,-.0723;.3478,-2.5196,.3827;.368,2.4423,-.1771;2.5974,-1.1046,-.8351;2.7028,.8368,.7224;.5334,-.0576,.0007;3.5903,-.5328,-1.8423;3.6764,.1216,1.6548;-.2571,-1.2286,.0833;-.2382,1.128,-.0061;-2.331,-.0404,.0064;-1.6369,-1.237,.0301;-1.6179,1.1448,.0342;2.9402,.2033,-3.0014;4.378,1.1255,2.5569;-3.826,-.0182,.0074;1.8703,-1.6884,-1.402;3.1197,-1.7953,-.1692;2.043,1.4347,1.3519;3.2554,1.5293,.0818;4.1558,-1.3862,-2.2256;4.3233,.1067,-1.3443;4.4246,-.43,1.0814;3.1346,-.6095,2.2592;-2.1619,-2.1824,.0732;-2.1322,2.0967,.0215;2.397,1.089,-2.6774;3.6899,.5281,-3.724;2.2344,-.4413,-3.5295;5.1077,.6307,3.1984;4.9121,1.8804,1.9764;3.67,1.646,3.2045; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4798522/Gau-23718.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4798522/" chk=/home/apulgar/almacen/pesticidas/3_herbicides/trifluralin/gaussian/octanol/ #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 trifluralin CONF4 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 18 18 18 19 20 21 21 21 22 22 22 23 23 23 9 10 9 10 11 12 13 16 17 14 24 25 15 26 27 16 17 21 28 29 22 30 31 19 20 19 20 23 32 33 34 35 36 37 38 39 1.3393 1.3353 1.3362 1.2076 1.2076 1.2068 1.2061 1.4608 1.4607 1.3578 1.4568 1.4575 1.5255 1.0912 1.0923 1.526 1.0905 1.0934 1.4153 1.4147 1.5192 1.0932 1.0928 1.5211 1.0921 1.0925 1.3808 1.3803 1.3835 1.3834 1.4952 1.0822 1.0821 1.0883 1.0908 1.092 1.0903 1.0919 1.0917 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 11 11 12 4 4 6 5 5 7 8 8 8 14 14 24 8 8 8 15 15 26 8 8 16 11 11 11 21 21 28 12 12 12 22 22 30 9 9 13 10 10 13 19 19 20 16 16 18 17 17 18 14 14 14 34 34 35 15 15 15 37 37 38 1 1 1 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 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 23 23 23 23 23 23 12 13 13 6 16 16 7 17 17 14 24 25 24 25 25 15 26 27 26 27 27 16 17 17 21 28 29 28 29 29 22 30 31 30 31 31 13 19 19 13 20 20 20 23 23 18 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 3 18 3 18 18 117.0152 121.5721 121.1128 124.4879 117.8895 117.5206 124.4531 117.2074 118.2778 113.4134 108.8775 110.9198 106.9309 109.1645 107.2784 113.1892 108.7293 111.1143 106.8751 109.4123 107.2602 123.189 123.9176 112.8922 114.0021 105.9978 110.7975 109.3959 110.5577 105.6451 110.3277 110.6713 109.5862 109.1894 110.0164 106.9911 120.8801 114.6763 124.1205 121.9664 114.0954 123.728 118.8163 120.9599 120.1767 119.7837 119.2397 120.8544 120.2783 119.0413 120.5574 112.381 110.8305 111.0758 107.3296 107.5674 107.4303 110.9887 111.5077 111.5489 107.4134 107.5392 107.6373 106.9022 106.7378 112.0161 107.3177 111.8983 111.6503 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 12 12 12 13 13 13 11 11 11 13 13 13 11 11 12 12 4 4 6 6 5 5 7 7 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 8 8 17 17 8 8 16 16 11 11 11 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 9 9 13 13 10 10 13 13 20 20 23 23 19 19 23 23 19 19 19 20 20 20 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 14 24 25 14 24 25 15 26 27 15 26 27 16 17 16 17 13 19 13 19 13 20 13 20 21 28 29 21 28 29 21 28 29 22 30 31 22 30 31 22 30 31 9 19 9 19 10 20 10 20 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 18 32 18 32 18 33 18 33 16 32 16 32 17 33 17 33 1 2 3 1 2 3 -59.1633 -178.0744 64.1013 127.0606 8.1495 -109.6747 -52.551 -171.1515 71.0233 121.2555 2.655 -115.1702 37.4863 -142.092 -136.0362 44.3855 -139.2013 47.0647 44.3047 -129.4293 -136.1109 48.973 46.6172 -128.2989 -68.2485 171.3647 57.2232 51.7757 -68.6111 177.2474 167.5282 47.1414 -67.0001 -173.7832 65.2584 -52.5009 -54.1145 -175.0729 67.1678 61.7123 -59.2461 -177.0054 13.3205 -173.5601 -167.0593 6.0601 3.8779 178.2963 -175.739 -1.3207 63.9322 -175.9795 -56.6325 -177.6037 -57.5154 61.8317 -61.6663 58.422 177.769 -177.573 -57.8572 62.5244 -55.7343 63.9816 -175.6368 61.4009 -178.8832 -58.5016 167.827 -8.19 -5.676 178.307 171.0542 -4.9369 -3.7597 -179.7508 0.1234 176.0748 -177.385 -1.4335 4.3671 -179.7032 -178.1046 -2.1748 89.8227 -30.2124 -150.5254 -87.6519 152.313 32.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 625 A 602 A 956 625 2148.9396155766 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.34D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 5.60D-07 NBFU= 598 Berny optimization. local minimum Step number 27 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00097 0.00190 0.00389 0.00430 0.00479 0.00682 0.00882 0.01093 0.01212 0.01515 0.01686 0.01816 0.01840 0.02250 0.02318 0.02339 0.02397 0.02769 0.02904 0.03729 0.03818 0.04361 0.04889 0.04950 0.05328 0.05439 0.05556 0.05564 0.05608 0.05633 0.05657 0.07175 0.08192 0.08672 0.09649 0.09910 0.10650 0.10776 0.11433 0.11564 0.12028 0.12484 0.12634 0.13171 0.15873 0.15898 0.15959 0.15995 0.15998 0.16009 0.16040 0.16132 0.21517 0.22052 0.22505 0.22705 0.23300 0.23748 0.24187 0.24412 0.24860 0.24971 0.24993 0.25023 0.25057 0.25232 0.25670 0.26997 0.28846 0.29648 0.29916 0.30407 0.30719 0.31701 0.32219 0.33619 0.34312 0.34407 0.34462 0.34520 0.34542 0.34593 0.34600 0.34634 0.34669 0.34721 0.34766 0.34781 0.34950 0.35333 0.35696 0.35740 0.35852 0.38012 0.38873 0.40319 0.41635 0.45317 0.46324 0.46975 0.48336 0.52517 0.54323 0.57201 0.57332 0.64207 0.83674 0.87575 0.99481 1.01433 1.01467 -2.89111466e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.57462 2.55503 2.55811 2.32127 2.32070 2.31699 2.31432 2.78910 2.78595 2.56917 2.77598 2.77935 2.89610 2.06237 2.06500 2.89746 2.05963 2.06672 2.69720 2.69894 2.88789 2.07033 2.06707 2.89070 2.06555 2.06861 2.61913 2.61718 2.62436 2.62685 2.83038 2.04458 2.04496 2.06247 2.06728 2.07011 2.06650 2.06917 2.06902 2.04393 2.11989 2.11558 2.16170 2.05916 2.06066 2.16269 2.05270 2.06659 1.97381 1.88459 1.92451 1.88026 1.92049 1.87677 1.96351 1.89284 1.92430 1.87624 1.93152 1.87208 2.15168 2.16342 1.96805 1.98723 1.84769 1.92685 1.91863 1.92647 1.85048 1.93066 1.92651 1.90103 1.90963 1.92618 1.86890 2.11241 1.99496 2.16654 2.12453 1.99094 2.16088 2.08214 2.10304 2.09653 2.08941 2.07999 2.11176 2.09546 2.07790 2.10781 1.94668 1.93268 1.93602 1.88447 1.88078 1.88073 1.93348 1.94107 1.94340 1.88038 1.88135 1.88154 1.85546 1.85227 1.95871 1.87159 1.95916 1.95939 -0.96362 -3.04241 1.19489 2.27026 0.19147 -1.85441 -0.94826 -3.02125 1.21700 2.10128 0.02830 -2.01663 0.59757 -2.53510 -2.44796 0.70255 -2.49355 0.78812 0.70772 -2.29380 -2.46673 0.79578 0.72548 -2.29520 -1.09512 3.07839 1.08308 0.98617 -1.12351 -3.11882 3.02734 0.91766 -1.07764 -3.05937 1.10776 -0.93941 -0.97669 -3.09274 1.14327 1.06255 -1.05350 -3.10068 0.23588 -3.06005 -2.91373 0.07352 0.12139 3.13005 -3.01212 -0.00346 1.10539 -3.07868 -0.99132 -3.10825 -1.00913 1.07823 -1.07301 1.02611 3.11347 -3.13130 -1.04053 1.05836 -1.00529 1.08548 -3.09882 1.04685 3.13761 -1.04668 2.91731 -0.15656 -0.07924 3.13008 2.95778 -0.11624 -0.06002 -3.13404 0.01004 3.08265 -3.07331 -0.00070 0.05635 3.12919 3.13992 -0.07043 1.59906 -0.48953 -2.59948 -1.48380 2.71079 0.60084 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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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-0.00002 0.00002 0.00000 -0.00005 -0.00003 0.00013 -0.00008 0.00005 -0.00001 0.00004 0.00002 0.00002 -0.00002 -0.00000 -0.00020 0.00011 -0.00001 0.00000 0.00004 -0.00000 0.00002 0.00000 0.00017 -0.00010 -0.00021 0.00013 0.00001 -0.00002 0.00002 -0.00004 0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00003 0.00003 -0.00013 0.00002 0.00001 -0.00004 0.00002 0.00000 -0.00001 0.00009 -0.00002 -0.00002 0.00025 -0.00033 0.00003 0.00002 0.00028 -0.00019 0.00003 -0.00004 -0.00010 0.00021 -0.00029 0.00008 0.00022 -0.00013 -0.00010 -0.00007 0.00012 -0.00008 0.00012 -0.00011 -0.00006 0.00005 0.00003 -0.00004 -0.00001 0.00003 -0.00003 -0.00009 0.00015 -0.00003 0.00010 0.00048 -0.00059 -0.00003 0.00017 -0.00014 -0.00007 0.00009 -0.00001 0.00007 0.00003 -0.00001 0.00000 -0.00008 -0.00001 0.00004 0.00002 -0.00001 0.00001 -0.00003 -0.00003 0.00028 -0.00020 -0.00016 0.00008 0.00013 -0.00012 0.00186 0.00151 0.00149 0.00339 0.00304 0.00301 -0.00018 -0.00042 -0.00036 -0.00170 -0.00194 -0.00187 -0.00059 -0.00016 0.00100 0.00142 0.00018 0.00030 0.00020 0.00032 -0.00034 -0.00060 -0.00054 -0.00080 0.00109 0.00114 0.00134 0.00129 0.00134 0.00154 0.00130 0.00134 0.00154 -0.00073 -0.00081 -0.00065 -0.00034 -0.00042 -0.00027 -0.00047 -0.00054 -0.00039 0.00017 0.00004 -0.00022 -0.00035 -0.00041 -0.00011 -0.00002 0.00027 0.00114 0.00120 0.00120 0.00107 0.00114 0.00113 0.00100 0.00107 0.00107 -0.00063 -0.00058 -0.00062 -0.00066 -0.00060 -0.00064 -0.00066 -0.00060 -0.00064 -0.00003 0.00003 0.00010 0.00015 0.00032 0.00012 0.00006 -0.00013 0.00027 0.00022 0.00040 0.00036 -0.00034 -0.00014 -0.00044 -0.00024 0.00971 0.00938 0.00926 0.00983 0.00949 0.00937 0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00002 -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 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00006 -0.00006 -0.00006 -0.00011 -0.00010 -0.00011 0.00002 0.00002 0.00001 0.00007 0.00006 0.00006 0.00001 0.00001 -0.00004 -0.00004 0.00002 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00005 -0.00006 -0.00004 -0.00005 -0.00006 -0.00004 -0.00004 -0.00005 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00000 -0.00000 -0.00002 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00003 0.00002 -0.00000 0.00003 0.00001 -0.00051 -0.00049 -0.00049 -0.00053 -0.00050 -0.00050 2.57462 2.55504 2.55810 2.32127 2.32071 2.31699 2.31433 2.78909 2.78595 2.56917 2.77599 2.77934 2.89610 2.06237 2.06500 2.89746 2.05963 2.06672 2.69721 2.69893 2.88789 2.07033 2.06707 2.89070 2.06555 2.06861 2.61913 2.61719 2.62438 2.62684 2.83039 2.04458 2.04496 2.06247 2.06728 2.07011 2.06650 2.06917 2.06902 2.04393 2.11989 2.11559 2.16170 2.05916 2.06066 2.16268 2.05271 2.06660 1.97380 1.88459 1.92451 1.88027 1.92050 1.87678 1.96350 1.89283 1.92431 1.87624 1.93152 1.87209 2.15167 2.16343 1.96805 1.98723 1.84770 1.92685 1.91863 1.92646 1.85048 1.93066 1.92651 1.90104 1.90963 1.92618 1.86890 2.11241 1.99496 2.16655 2.12453 1.99094 2.16087 2.08214 2.10302 2.09655 2.08940 2.07998 2.11177 2.09547 2.07790 2.10781 1.94668 1.93267 1.93603 1.88447 1.88078 1.88073 1.93348 1.94107 1.94340 1.88038 1.88135 1.88154 1.85544 1.85228 1.95871 1.87158 1.95916 1.95939 -0.96368 -3.04247 1.19483 2.27016 0.19136 -1.85452 -0.94825 -3.02123 1.21701 2.10135 0.02837 -2.01658 0.59758 -2.53510 -2.44800 0.70251 -2.49352 0.78813 0.70775 -2.29378 -2.46674 0.79578 0.72546 -2.29520 -1.09517 3.07834 1.08302 0.98612 -1.12356 -3.11888 3.02731 0.91762 -1.07769 -3.05938 1.10777 -0.93941 -0.97670 -3.09275 1.14326 1.06254 -1.05350 -3.10068 0.23588 -3.06004 -2.91373 0.07353 0.12140 3.13004 -3.01211 -0.00347 1.10537 -3.07871 -0.99134 -3.10827 -1.00916 1.07821 -1.07302 1.02609 3.11345 -3.13132 -1.04055 1.05834 -1.00532 1.08545 -3.09884 1.04682 3.13759 -1.04671 2.91732 -0.15655 -0.07924 3.13007 2.95776 -0.11624 -0.06003 -3.13402 0.01002 3.08263 -3.07334 -0.00072 0.05637 3.12919 3.13995 -0.07042 1.59855 -0.49002 -2.59997 -1.48433 2.71029 0.60034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001339 0.000175 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.251981e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 18 18 18 19 20 21 21 21 22 22 22 23 23 23 9 10 9 10 11 12 13 16 17 14 24 25 15 26 27 16 17 21 28 29 22 30 31 19 20 19 20 23 32 33 34 35 36 37 38 39 1.3624 1.3521 1.3537 1.2284 1.2281 1.2261 1.2247 1.4759 1.4743 1.3595 1.469 1.4708 1.5326 1.0914 1.0928 1.5333 1.0899 1.0937 1.4273 1.4282 1.5282 1.0956 1.0938 1.5297 1.093 1.0947 1.386 1.3849 1.3888 1.3901 1.4978 1.0819 1.0821 1.0914 1.094 1.0955 1.0935 1.095 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 11 11 12 4 4 6 5 5 7 8 8 8 14 14 24 8 8 8 15 15 26 8 8 16 11 11 11 21 21 28 12 12 12 22 22 30 9 9 13 10 10 13 19 19 20 16 16 18 17 17 18 14 14 14 34 34 35 15 15 15 37 37 38 1 1 1 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 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 23 23 23 23 23 23 12 13 13 6 16 16 7 17 17 14 24 25 24 25 25 15 26 27 26 27 27 16 17 17 21 28 29 28 29 29 22 30 31 30 31 31 13 19 19 13 20 20 20 23 23 18 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 3 18 3 18 18 117.1086 121.4608 121.2139 123.856 117.981 118.0672 123.913 117.6112 118.407 113.0911 107.9789 110.2665 107.7311 110.0361 107.5312 112.5006 108.4516 110.2545 107.5006 110.6681 107.2625 123.2824 123.955 112.7608 113.8599 105.865 110.4002 109.9295 110.3786 106.0245 110.6188 110.3808 108.9209 109.4137 110.3621 107.0798 121.0323 114.3027 124.1338 121.7265 114.0723 123.8094 119.2979 120.4953 120.1224 119.7141 119.1746 120.9951 120.061 119.0551 120.7686 111.5367 110.7343 110.926 107.9722 107.7605 107.7579 110.7804 111.2153 111.3483 107.7379 107.7935 107.8045 106.31 106.1272 112.2257 107.234 112.2516 112.2646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 12 12 12 13 13 13 11 11 11 13 13 13 11 11 12 12 4 4 6 6 5 5 7 7 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 8 8 17 17 8 8 16 16 11 11 11 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 9 9 13 13 10 10 13 13 20 20 23 23 19 19 23 23 19 19 19 20 20 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 14 24 25 14 24 25 15 26 27 15 26 27 16 17 16 17 13 19 13 19 13 20 13 20 21 28 29 21 28 29 21 28 29 22 30 31 22 30 31 22 30 31 9 19 9 19 10 20 10 20 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 18 32 18 32 18 33 18 33 16 32 16 32 17 33 17 33 1 2 3 1 2 -55.2113 -174.3174 68.4623 130.0764 10.9703 -106.25 -54.3315 -173.1046 69.7292 120.3947 1.6216 -115.5446 34.2382 -145.2507 -140.2577 40.2534 -142.8698 45.1559 40.5495 -131.4248 -141.333 45.5948 41.5667 -131.5054 -62.7458 176.3785 62.0557 56.5033 -64.3724 -178.6952 173.454 52.5783 -61.7445 -175.2891 63.4702 -53.8243 -55.9605 -177.2011 65.5043 60.8795 -60.3612 -177.6557 13.5152 -175.3278 -166.9445 4.2125 6.955 179.3384 -172.5817 -0.1983 63.3342 -176.3953 -56.7982 -178.0895 -57.819 61.7781 -61.4789 58.7916 178.3887 -179.4102 -59.6179 60.6396 -57.5988 62.1934 -177.549 59.9798 179.7721 -59.9704 167.1497 -8.9702 -4.5401 179.3401 169.4682 -6.6598 -3.4391 -179.5671 0.5751 176.6227 -176.0876 -0.0399 3.2286 179.2893 179.9039 -4.0354 91.6195 -28.0481 -148.9394 -85.0156 155.3168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0473315589 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1520095999998 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7.594926 7.036998 7.083363 6.251540 4.294634 0.000000 7.999139 7.633380 7.238580 5.866083 4.573954 5.461168 2.441077 2.824010 5.192636 3.462521 2.866041 3.203032 3.466763 2.179714 4.413888 4.529845 3.797030 5.686513 5.501436 4.948180 1.091413 5.331170 7.045653 3.162770 3.874877 3.826718 2.613950 3.079311 2.534355 4.348837 5.111992 6.374409 5.475413 0.000000 9.572811 8.986929 8.787639 6.611907 6.314893 6.328096 4.166450 4.089379 6.131048 5.225285 3.507387 4.442747 4.935320 2.171611 5.281627 5.796272 5.492032 7.213790 6.839329 6.622378 1.093958 6.167026 8.559663 3.741629 4.317249 5.274565 3.766578 2.494868 2.506883 4.857696 6.050587 7.578215 7.195066 1.767691 0.000000 8.213533 7.401999 7.423382 5.163454 5.897932 5.316112 3.897203 3.427758 4.842526 4.697998 2.808773 4.330572 3.902776 2.175147 5.329904 4.466839 4.551076 5.839692 5.373770 5.492807 1.095457 6.511905 7.123758 2.552639 3.777729 5.073362 4.024923 2.523575 3.080183 5.041123 5.832831 6.022181 6.177075 1.766527 1.768551 0.000000 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7.041612 1.768149 1.769419 0.000000 C13H16F3N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1520095999998 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0.3630173 0.1709320 0.1445077 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= 622 622 622 622 622 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.39D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 5.75D-07 NBFU= 598 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= 622 622 622 622 622 MxSgAt= 39 MxSgA2= 39. 1 1.23661233e+00 1.38287680e-01 1.64438909e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 9 9 9 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007444061 0.000141184 0.016348511 -0.006638428 -0.013197247 -0.006465811 -0.006653336 0.013067993 -0.007217817 -0.009049415 -0.024202215 -0.014809830 -0.009026723 0.022617943 0.017653378 0.021299588 -0.001341677 0.020380715 0.020140054 0.002560828 -0.020225306 0.000569497 0.000072115 -0.000112862 -0.005947425 0.015648722 -0.004028378 -0.004201781 -0.015418763 0.001711331 0.001658171 -0.007543432 -0.002005384 0.001896202 0.006428578 0.002475451 0.000465182 0.000238442 -0.000112950 0.003830823 -0.000081863 -0.000326991 0.001591406 -0.002997202 0.000800212 -0.004127779 0.003163013 -0.003712228 -0.004052312 -0.003259077 0.002759247 0.001463418 0.000003071 -0.000714357 -0.003534524 -0.005444456 0.000512769 -0.003127905 0.005398413 -0.000118048 -0.000959641 0.002507700 -0.002928817 0.002013418 0.001742884 0.002268630 0.014694783 -0.000233924 -0.002203374 -0.001216060 -0.000282468 0.001029900 -0.001148971 -0.000708558 0.001921187 -0.001452797 0.000697133 -0.001139197 -0.000914291 0.000851937 -0.001570072 0.000868046 -0.001599509 -0.000553597 0.000155719 0.000688492 0.000874896 0.000229482 -0.000454898 -0.001072446 -0.001277949 -0.001114640 0.000192075 0.000162172 -0.000224560 -0.000217247 0.000098873 0.000258333 -0.000111856 -0.001454443 0.001857974 0.002208978 0.001808365 0.000543060 -0.001507263 -0.001458546 -0.001693391 -0.000904274 0.001439511 -0.001242035 0.001348894 0.000969728 0.001452073 -0.001509811 -0.001668050 0.001100027 0.001081743 0.024202215 0.006857884 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1269.92434872651 -1269.92449235861 -0.000143632100 -1269.92449323221 -0.000000873604 -1269.92449317333 0.000000058886 -1269.92449373156 -0.000000558234 -1269.92449375288 -0.000000021314 -1269.92449375309 -0.000000000216 -1269.92449375345 -0.000000000360 -1269.92449375334 0.000000000116 -1269.92449375344 -0.000000000100 -1269.92449375 10 1.265332664764e+03 -7.248425471185e+03 2.577326711235e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323827724 LenY= 11323436474 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) PT87303.100S 2023-02-25T02:16:21.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F F F O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.066218 -0.118732 -0.116872 -0.000407 -0.011274 -0.006906 0.011818 0.692096 -0.214758 -0.213334 -0.321462 -0.597256 0.158032 -0.434924 -0.018591 -0.052381 0.019253 -1.183244 -0.245455 -0.355653 -0.469165 -0.676796 1.460668 0.205052 0.191002 0.207980 0.203519 0.162947 0.167391 0.156897 0.165278 0.202342 0.200584 0.153607 0.152226 0.144516 0.154018 0.146883 0.147320 -0.00000 -24.72818 -24.72733 -24.72240 -19.18364 -19.18308 -19.18296 -19.18200 -14.57709 -14.57613 -14.36214 -10.44655 -10.28061 -10.26075 -10.25988 -10.23003 -10.22999 -10.22545 -10.20932 -10.20869 -10.16838 -10.16771 -10.15653 -10.15162 -1.33150 -1.26078 -1.25944 -1.24620 -1.23983 -1.08549 -1.08420 -0.98540 -0.91677 -0.85818 -0.83708 -0.79254 -0.78461 -0.74622 -0.72974 -0.72879 -0.70503 -0.67502 -0.64376 -0.62453 -0.61481 -0.61017 -0.60181 -0.59894 -0.58899 -0.56995 -0.56934 -0.55152 -0.54898 -0.54711 -0.54074 -0.53188 -0.50877 -0.49886 -0.49049 -0.48689 -0.47823 -0.45944 -0.45495 -0.45193 -0.44714 -0.43552 -0.42972 -0.42374 -0.42174 -0.41394 -0.40991 -0.39642 -0.38761 -0.37225 -0.35983 -0.35469 -0.35165 -0.34869 -0.34309 -0.34132 -0.34021 -0.33853 -0.33463 -0.33103 -0.32652 -0.31174 -0.29831 -0.23600 -0.11586 -0.10933 -0.04952 -0.04247 0.00343 0.01351 0.01981 0.02228 0.02705 0.03573 0.03926 0.03968 0.04706 0.04787 0.05641 0.05991 0.06404 0.06995 0.07057 0.08098 0.08250 0.08503 0.08654 0.08672 0.09277 0.09637 0.10429 0.10644 0.10951 0.11145 0.11591 0.11825 0.12308 0.12689 0.12849 0.13014 0.13588 0.13974 0.14398 0.14854 0.14984 0.15472 0.15514 0.15828 0.16325 0.16693 0.16855 0.17284 0.17572 0.17701 0.18406 0.18798 0.18995 0.19258 0.19507 0.19697 0.20217 0.20439 0.20812 0.20931 0.21112 0.21453 0.21781 0.22352 0.22459 0.22692 0.22948 0.23653 0.23764 0.24006 0.24358 0.24574 0.24589 0.25231 0.25509 0.25908 0.26093 0.26558 0.26921 0.27247 0.27506 0.27889 0.28215 0.28395 0.28886 0.29521 0.29667 0.29931 0.30306 0.31186 0.31561 0.31940 0.32042 0.32631 0.33000 0.33336 0.33742 0.34060 0.34370 0.34734 0.35121 0.35340 0.35691 0.36208 0.36634 0.37051 0.37584 0.37855 0.38186 0.38607 0.39113 0.39432 0.39848 0.40200 0.40791 0.41175 0.41327 0.42257 0.42462 0.43571 0.44188 0.44358 0.44680 0.44846 0.45124 0.45923 0.46194 0.47227 0.47715 0.48225 0.48752 0.49267 0.49711 0.50475 0.51052 0.51668 0.52185 0.52723 0.53724 0.55622 0.56491 0.57357 0.57815 0.58796 0.59550 0.60005 0.61058 0.61961 0.62256 0.62984 0.63586 0.63961 0.64645 0.64879 0.66391 0.66732 0.67414 0.67699 0.68199 0.68608 0.69052 0.69256 0.70505 0.70934 0.71217 0.71655 0.72492 0.72902 0.74187 0.74594 0.74909 0.75176 0.75659 0.76596 0.76936 0.77454 0.78346 0.78897 0.79734 0.80177 0.80899 0.83824 0.85478 0.86359 0.87320 0.87687 0.88389 0.89403 0.90187 0.90771 0.92240 0.92891 0.93938 0.94856 0.95941 0.96835 0.97946 0.98251 0.99204 1.00629 1.01351 1.01677 1.02735 1.04539 1.05356 1.06194 1.06859 1.07335 1.08616 1.08882 1.10010 1.11285 1.12439 1.14559 1.15932 1.17286 1.17918 1.18285 1.19526 1.19878 1.20698 1.21502 1.22015 1.23375 1.24331 1.24943 1.25616 1.27846 1.28335 1.29995 1.31293 1.33977 1.35200 1.35792 1.37218 1.38038 1.38829 1.40080 1.41093 1.41903 1.42378 1.43419 1.43439 1.44513 1.45116 1.45750 1.46909 1.48050 1.48440 1.48954 1.49621 1.50394 1.51346 1.52360 1.53509 1.54230 1.54727 1.55736 1.56173 1.57086 1.57164 1.58071 1.58619 1.59452 1.59530 1.60701 1.61694 1.62588 1.62925 1.63863 1.64177 1.65537 1.65715 1.66487 1.67165 1.68481 1.69070 1.69529 1.70129 1.72311 1.72514 1.73537 1.74632 1.75310 1.75802 1.76351 1.78527 1.78810 1.79228 1.80002 1.80836 1.81168 1.81768 1.82644 1.83468 1.84613 1.85510 1.87217 1.87929 1.89593 1.90481 1.91600 1.92768 1.94154 1.94869 1.97922 1.98734 1.99754 2.01228 2.03648 2.04752 2.06416 2.06634 2.07787 2.09431 2.11151 2.12529 2.13598 2.14035 2.15190 2.16473 2.16776 2.17971 2.18957 2.21005 2.21495 2.22614 2.23704 2.25467 2.27211 2.29282 2.29759 2.31647 2.32241 2.34044 2.36058 2.36411 2.37340 2.38402 2.39248 2.42950 2.43331 2.45248 2.46272 2.47923 2.48859 2.52492 2.52630 2.53615 2.54069 2.55136 2.56330 2.57502 2.58401 2.58581 2.59660 2.61011 2.62556 2.64385 2.65696 2.66788 2.67887 2.68300 2.68786 2.71127 2.71810 2.72535 2.73413 2.74849 2.74920 2.75501 2.76230 2.78218 2.78778 2.79349 2.80187 2.81331 2.82237 2.82489 2.83024 2.84827 2.85816 2.86354 2.87113 2.87843 2.88563 2.90548 2.91535 2.91946 2.93335 2.95059 2.95882 2.97700 2.98813 3.00328 3.02207 3.03308 3.07695 3.09339 3.10739 3.14464 3.15958 3.16123 3.18634 3.20703 3.23642 3.26854 3.29907 3.31830 3.33654 3.35770 3.37885 3.38993 3.40171 3.43627 3.45919 3.53390 3.54248 3.55467 3.55626 3.60137 3.61312 3.69092 3.70630 3.72973 3.73919 3.74597 3.75295 3.75710 3.76465 3.77053 3.77841 3.78853 3.80191 3.81418 3.81964 3.82161 3.83617 3.84293 3.85284 3.88424 3.90466 3.91640 3.91947 3.93086 3.94923 3.95626 4.09115 4.09747 4.11856 4.13054 4.15513 4.15983 4.17517 4.19289 4.29349 4.32141 4.52247 4.52567 4.65068 4.71960 4.73560 4.80657 4.85910 4.90084 4.92383 5.04549 5.06116 5.07091 5.08888 5.09086 5.10527 5.11490 5.20894 5.21985 5.68167 5.71518 6.23465 6.24164 6.32153 6.34207 6.36130 6.37870 6.38778 6.40146 6.46451 6.71997 6.73050 23.48204 23.60002 23.86230 23.86928 23.87917 23.92479 23.93852 23.96811 23.97405 23.99009 24.02309 24.05413 24.13579 35.37100 35.40133 35.62291 49.87606 49.88241 49.97071 49.97355 66.74608 66.75544 66.80872 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F F F O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.080699 -0.124172 -0.117554 -0.016671 -0.025182 -0.017128 0.010003 0.701038 -0.192119 -0.203878 -0.327100 -0.626963 0.143422 -0.470681 -0.015925 -0.011189 0.033692 -1.049683 -0.290982 -0.359385 -0.469557 -0.684148 1.379260 0.213500 0.201794 0.213775 0.210262 0.165021 0.168329 0.157473 0.166845 0.206506 0.205903 0.154299 0.153022 0.146140 0.155690 0.149293 0.147752 -0.00000 1.46674282e+00 1.31393347e-01 1.33400232e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.7281 0.3340 0.3391 3.7583 -133.3574 -162.7207 -137.0866 2.3760 -0.7484 5.3001 11.0308 -18.3325 7.3016 2.3760 -0.7484 5.3001 50.8741 -10.3856 -2.3726 -37.0361 10.3911 0.6386 -13.3911 2.0375 5.0456 18.9509 -6143.1632 -2797.0639 -1312.7068 9.4018 -1.8749 53.0328 4.1857 -3.2950 1.0933 -1362.9064 -1210.1278 -626.6218 6.4998 18.7728 10.1402 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1269.9244938 5.682E-9 6.247E-6 8.3279342,-14.1076443,5.7797101,-0.6433767,0.3070088,2.967507 C01 [X(C13H16F3N3O4)] 1.4707779 -0.0493229 -0.1441317 0.000000734 0.000004870 0.000002595 0.000000273 -0.000004620 0.000006748 -0.000000523 -0.000003557 -0.000003775 0.000001212 -0.000001831 0.000017261 -0.000000199 0.000004692 -0.000015124 -0.000000125 0.000005620 0.000011912 -0.000000409 -0.000003065 -0.000012196 0.000002414 -0.000001126 -0.000000186 0.000002313 -0.000000067 0.000012897 -0.000003463 -0.000007634 -0.000010306 -0.000000254 -0.000003547 0.000006847 -0.000000403 0.000004451 -0.000004448 -0.000002495 0.000001225 0.000001520 0.000000087 -0.000007829 0.000002135 -0.000000518 0.000007158 -0.000001268 -0.000000905 0.000002094 0.000006027 0.000006432 0.000002608 -0.000005494 -0.000001238 0.000002490 0.000000840 0.000002530 -0.000004224 0.000007541 -0.000004732 -0.000002224 -0.000003280 -0.000001464 -0.000013044 -0.000001791 0.000000339 0.000013469 -0.000006072 0.000000910 0.000000943 0.000001114 -0.000000865 -0.000006298 0.000008405 0.000001229 -0.000000015 0.000008892 -0.000000808 0.000006222 -0.000006966 0.000000272 0.000000692 -0.000007413 -0.000000481 -0.000009380 0.000006818 -0.000000699 -0.000003786 -0.000000422 0.000000573 0.000006085 0.000001566 0.000001112 0.000011379 0.000002429 0.000000398 -0.000000332 0.000011394 -0.000000207 -0.000000214 -0.000009183 -0.000000688 -0.000011044 -0.000005238 -0.000000436 -0.000016188 -0.000002904 -0.000000590 -0.000015688 0.000001128 0.000000401 0.000016103 -0.000003826 0.000000035 0.000009943 -0.000009501 0.000000237 0.000015671 -0.000008677 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.316,.014,1.3657;-4.4057,-1.1266,-.4808;-4.3794,1.0507,-.5407;-.1364,-3.5424,-.3222;-.0681,3.3722,.4958;1.1892,-2.6461,1.1372;1.2108,2.5679,-1.0547;1.8759,-.1013,-.0911;.3141,-2.5721,.2816;.3538,2.4438,-.1885;2.5915,-1.1552,-.8364;2.6961,.8547,.675;.5182,-.0776,-.0229;3.642,-.5994,-1.8039;3.6513,.1578,1.6511;-.2846,-1.257,.0173;-.2583,1.1207,.0056;-2.3582,-.0495,.0217;-1.6704,-1.2557,-.0067;-1.642,1.1412,.0618;3.0592,.2746,-2.9138;4.3953,1.187,2.5039;-3.8545,-.0291,.0846;1.8579,-1.7091,-1.4246;3.0569,-1.8597,-.1427;2.0305,1.4868,1.2627;3.2487,1.5092,-.0049;4.1402,-1.4727,-2.2391;4.4147,-.0533,-1.2552;4.3749,-.4528,1.105;3.0749,-.52,2.2888;-2.1993,-2.1993,.0165;-2.1534,2.0947,.0731;2.5849,1.1711,-2.5105;3.8422,.5908,-3.6093;2.304,-.2735,-3.4876;5.0851,.6932,3.194;4.9802,1.8704,1.8796;3.7005,1.7888,3.0988; Gaussian 16 GINC-FUENTIDUENYA APULGAR Optimization trifluralin CONF4 octanol EM64L-G16RevC.01 111 C1[X(C13H16F3N3O4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.316,.014,1.3657;-4.4057,-1.1266,-.4808;-4.3794,1.0507,-.5407;-.1364,-3.5424,-.3222;-.0681,3.3722,.4958;1.1892,-2.6461,1.1372;1.2108,2.5679,-1.0547;1.8759,-.1013,-.0911;.3141,-2.5721,.2816;.3538,2.4438,-.1885;2.5915,-1.1552,-.8364;2.6961,.8547,.675;.5182,-.0776,-.0229;3.642,-.5994,-1.8039;3.6513,.1578,1.6511;-.2846,-1.257,.0173;-.2583,1.1207,.0056;-2.3582,-.0495,.0217;-1.6704,-1.2557,-.0067;-1.642,1.1412,.0618;3.0592,.2746,-2.9138;4.3953,1.187,2.5039;-3.8545,-.0291,.0846;1.8579,-1.7091,-1.4246;3.0569,-1.8597,-.1427;2.0305,1.4868,1.2627;3.2487,1.5092,-.0049;4.1402,-1.4727,-2.2391;4.4147,-.0533,-1.2552;4.3749,-.4528,1.105;3.0749,-.52,2.2888;-2.1993,-2.1993,.0165;-2.1534,2.0947,.0731;2.5849,1.1711,-2.5105;3.8422,.5908,-3.6093;2.304,-.2735,-3.4876;5.0851,.6932,3.194;4.9802,1.8704,1.8796;3.7005,1.7888,3.0988; Optimization trifluralin CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/3_herbicides/trifluralin/gaussian/octanol/CONF4/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 18 18 18 19 20 21 21 21 22 22 22 23 23 23 9 10 9 10 11 12 13 16 17 14 24 25 15 26 27 16 17 21 28 29 22 30 31 19 20 19 20 23 32 33 34 35 36 37 38 39 1.3624 1.3521 1.3537 1.2284 1.2281 1.2261 1.2247 1.4759 1.4743 1.3595 1.469 1.4708 1.5326 1.0914 1.0928 1.5333 1.0899 1.0937 1.4273 1.4282 1.5282 1.0956 1.0938 1.5297 1.093 1.0947 1.386 1.3849 1.3888 1.3901 1.4978 1.0819 1.0821 1.0914 1.094 1.0955 1.0935 1.095 1.0949 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 11 11 12 4 4 6 5 5 7 8 8 8 14 14 24 8 8 8 15 15 26 8 8 16 11 11 11 21 21 28 12 12 12 22 22 30 9 9 13 10 10 13 19 19 20 16 16 18 17 17 18 14 14 14 34 34 35 15 15 15 37 37 38 1 1 1 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 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 23 23 23 23 23 23 12 13 13 6 16 16 7 17 17 14 24 25 24 25 25 15 26 27 26 27 27 16 17 17 21 28 29 28 29 29 22 30 31 30 31 31 13 19 19 13 20 20 20 23 23 18 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 3 18 3 18 18 117.1086 121.4608 121.2139 123.856 117.981 118.0672 123.913 117.6112 118.407 113.0911 107.9789 110.2665 107.7311 110.0361 107.5312 112.5006 108.4516 110.2545 107.5006 110.6681 107.2625 123.2824 123.955 112.7608 113.8599 105.865 110.4002 109.9295 110.3786 106.0245 110.6188 110.3808 108.9209 109.4137 110.3621 107.0798 121.0323 114.3027 124.1338 121.7265 114.0723 123.8094 119.2979 120.4953 120.1224 119.7141 119.1746 120.9951 120.061 119.0551 120.7686 111.5367 110.7343 110.926 107.9722 107.7605 107.7579 110.7804 111.2153 111.3483 107.7379 107.7935 107.8045 106.31 106.1272 112.2257 107.234 112.2516 112.2646 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 12 12 12 13 13 13 11 11 11 13 13 13 11 11 12 12 4 4 6 6 5 5 7 7 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 8 8 17 17 8 8 16 16 11 11 11 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 9 9 13 13 10 10 13 13 20 20 23 23 19 19 23 23 19 19 19 20 20 20 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 23 14 24 25 14 24 25 15 26 27 15 26 27 16 17 16 17 13 19 13 19 13 20 13 20 21 28 29 21 28 29 21 28 29 22 30 31 22 30 31 22 30 31 9 19 9 19 10 20 10 20 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 18 32 18 32 18 33 18 33 16 32 16 32 17 33 17 33 1 2 3 1 2 3 -55.2113 -174.3174 68.4623 130.0764 10.9703 -106.25 -54.3315 -173.1046 69.7292 120.3947 1.6216 -115.5446 34.2382 -145.2507 -140.2577 40.2534 -142.8698 45.1559 40.5495 -131.4248 -141.333 45.5948 41.5667 -131.5054 -62.7458 176.3785 62.0557 56.5033 -64.3724 -178.6952 173.454 52.5783 -61.7445 -175.2891 63.4702 -53.8243 -55.9605 -177.2011 65.5043 60.8795 -60.3612 -177.6557 13.5152 -175.3278 -166.9445 4.2125 6.955 179.3384 -172.5817 -0.1983 63.3342 -176.3953 -56.7982 -178.0895 -57.819 61.7781 -61.4789 58.7916 178.3887 -179.4102 -59.6179 60.6396 -57.5988 62.1934 -177.549 59.9798 179.7721 -59.9704 167.1497 -8.9702 -4.5401 179.3401 169.4682 -6.6598 -3.4391 -179.5671 0.5751 176.6227 -176.0876 -0.0399 3.2286 179.2893 179.9039 -4.0354 91.6195 -28.0481 -148.9394 -85.0156 155.3168 34.4255 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00095 0.00178 0.00225 0.00294 0.00362 0.00481 0.00585 0.00814 0.01039 0.01303 0.01392 0.01629 0.01759 0.01835 0.01881 0.02468 0.02632 0.03060 0.03214 0.03664 0.03817 0.03853 0.03882 0.04356 0.04480 0.04505 0.04512 0.04527 0.04558 0.04829 0.05705 0.06955 0.07208 0.07830 0.08454 0.08916 0.10548 0.10867 0.11314 0.11431 0.11678 0.11988 0.12096 0.12146 0.12266 0.12504 0.12958 0.13915 0.14186 0.14234 0.15842 0.15950 0.17319 0.17459 0.18765 0.19152 0.19182 0.19628 0.21221 0.21426 0.22481 0.22963 0.23169 0.23305 0.23671 0.24202 0.24645 0.25165 0.25738 0.26387 0.27186 0.27551 0.29163 0.30122 0.30273 0.30810 0.31656 0.32529 0.32624 0.32731 0.32883 0.32944 0.33091 0.33286 0.33415 0.33505 0.33703 0.33795 0.34020 0.34102 0.34272 0.34455 0.35926 0.36319 0.36955 0.37321 0.38700 0.40164 0.41260 0.42195 0.43521 0.46749 0.46897 0.50043 0.51240 0.54143 0.54308 0.63096 0.75000 0.75618 0.85584 Angle between quadratic step and forces= 76.65 degrees. 1 2 0.00005061 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.57462 2.55503 2.55811 2.32127 2.32070 2.31699 2.31432 2.78910 2.78595 2.56917 2.77598 2.77935 2.89610 2.06237 2.06500 2.89746 2.05963 2.06672 2.69720 2.69894 2.88789 2.07033 2.06707 2.89070 2.06555 2.06861 2.61913 2.61718 2.62436 2.62685 2.83038 2.04458 2.04496 2.06247 2.06728 2.07011 2.06650 2.06917 2.06902 2.04393 2.11989 2.11558 2.16170 2.05916 2.06066 2.16269 2.05270 2.06659 1.97381 1.88459 1.92451 1.88026 1.92049 1.87677 1.96351 1.89284 1.92430 1.87624 1.93152 1.87208 2.15168 2.16342 1.96805 1.98723 1.84769 1.92685 1.91863 1.92647 1.85048 1.93066 1.92651 1.90103 1.90963 1.92618 1.86890 2.11241 1.99496 2.16654 2.12453 1.99094 2.16088 2.08214 2.10304 2.09653 2.08941 2.07999 2.11176 2.09546 2.07790 2.10781 1.94668 1.93268 1.93602 1.88447 1.88078 1.88073 1.93348 1.94107 1.94340 1.88038 1.88135 1.88154 1.85546 1.85227 1.95871 1.87159 1.95916 1.95939 -0.96362 -3.04241 1.19489 2.27026 0.19147 -1.85441 -0.94826 -3.02125 1.21700 2.10128 0.02830 -2.01663 0.59757 -2.53510 -2.44796 0.70255 -2.49355 0.78812 0.70772 -2.29380 -2.46673 0.79578 0.72548 -2.29520 -1.09512 3.07839 1.08308 0.98617 -1.12351 -3.11882 3.02734 0.91766 -1.07764 -3.05937 1.10776 -0.93941 -0.97669 -3.09274 1.14327 1.06255 -1.05350 -3.10068 0.23588 -3.06005 -2.91373 0.07352 0.12139 3.13005 -3.01212 -0.00346 1.10539 -3.07868 -0.99132 -3.10825 -1.00913 1.07823 -1.07301 1.02611 3.11347 -3.13130 -1.04053 1.05836 -1.00529 1.08548 -3.09882 1.04685 3.13761 -1.04668 2.91731 -0.15656 -0.07924 3.13008 2.95778 -0.11624 -0.06002 -3.13404 0.01004 3.08265 -3.07331 -0.00070 0.05635 3.12919 3.13992 -0.07043 1.59906 -0.48953 -2.59948 -1.48380 2.71079 0.60084 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00005 0.00005 0.00005 0.00005 -0.00003 -0.00004 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 -0.00003 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 0.00003 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00002 0.00010 0.00010 0.00010 0.00011 0.00011 0.00011 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00002 -0.00003 -0.00002 -0.00002 -0.00003 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00005 0.00005 0.00005 0.00005 -0.00003 -0.00004 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 -0.00004 -0.00002 -0.00003 -0.00003 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00003 -0.00003 -0.00002 -0.00003 0.00003 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00002 -0.00000 -0.00001 -0.00001 -0.00002 0.00010 0.00010 0.00010 0.00011 0.00011 0.00011 2.57462 2.55503 2.55811 2.32127 2.32071 2.31699 2.31433 2.78909 2.78595 2.56917 2.77599 2.77933 2.89610 2.06237 2.06501 2.89746 2.05963 2.06672 2.69720 2.69893 2.88789 2.07033 2.06707 2.89071 2.06555 2.06861 2.61913 2.61719 2.62437 2.62684 2.83038 2.04458 2.04496 2.06247 2.06728 2.07011 2.06650 2.06917 2.06902 2.04393 2.11990 2.11557 2.16170 2.05916 2.06066 2.16268 2.05271 2.06660 1.97381 1.88459 1.92452 1.88027 1.92049 1.87678 1.96350 1.89283 1.92431 1.87624 1.93152 1.87209 2.15168 2.16342 1.96805 1.98724 1.84769 1.92684 1.91863 1.92646 1.85048 1.93066 1.92651 1.90103 1.90963 1.92618 1.86890 2.11241 1.99496 2.16655 2.12453 1.99094 2.16087 2.08214 2.10304 2.09653 2.08940 2.08000 2.11176 2.09546 2.07790 2.10781 1.94668 1.93267 1.93603 1.88447 1.88078 1.88073 1.93348 1.94107 1.94340 1.88038 1.88135 1.88154 1.85546 1.85227 1.95870 1.87159 1.95916 1.95939 -0.96364 -3.04244 1.19486 2.27024 0.19144 -1.85444 -0.94827 -3.02125 1.21700 2.10128 0.02830 -2.01664 0.59757 -2.53511 -2.44796 0.70255 -2.49350 0.78817 0.70777 -2.29374 -2.46676 0.79574 0.72544 -2.29524 -1.09514 3.07836 1.08304 0.98614 -1.12354 -3.11886 3.02733 0.91764 -1.07768 -3.05938 1.10776 -0.93942 -0.97671 -3.09275 1.14325 1.06254 -1.05351 -3.10068 0.23586 -3.06008 -2.91375 0.07350 0.12141 3.13007 -3.01210 -0.00344 1.10538 -3.07869 -0.99133 -3.10825 -1.00914 1.07822 -1.07301 1.02610 3.11347 -3.13134 -1.04057 1.05832 -1.00533 1.08544 -3.09886 1.04680 3.13757 -1.04672 2.91732 -0.15655 -0.07922 3.13009 2.95777 -0.11623 -0.06003 -3.13404 0.01004 3.08265 -3.07330 -0.00068 0.05635 3.12917 3.13990 -0.07046 1.59916 -0.48943 -2.59938 -1.48369 2.71090 0.60095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.000343 0.000051 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.810752e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 6 7 8 8 8 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 15 16 17 18 18 18 19 20 21 21 21 22 22 22 23 23 23 9 10 9 10 11 12 13 16 17 14 24 25 15 26 27 16 17 21 28 29 22 30 31 19 20 19 20 23 32 33 34 35 36 37 38 39 1.3624 1.3521 1.3537 1.2284 1.2281 1.2261 1.2247 1.4759 1.4743 1.3595 1.469 1.4708 1.5326 1.0914 1.0928 1.5333 1.0899 1.0937 1.4273 1.4282 1.5282 1.0956 1.0938 1.5297 1.093 1.0947 1.386 1.3849 1.3888 1.3901 1.4978 1.0819 1.0821 1.0914 1.094 1.0955 1.0935 1.095 1.0949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 11 11 12 4 4 6 5 5 7 8 8 8 14 14 24 8 8 8 15 15 26 8 8 16 11 11 11 21 21 28 12 12 12 22 22 30 9 9 13 10 10 13 19 19 20 16 16 18 17 17 18 14 14 14 34 34 35 15 15 15 37 37 38 1 1 1 2 2 3 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 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 23 23 23 23 23 23 12 13 13 6 16 16 7 17 17 14 24 25 24 25 25 15 26 27 26 27 27 16 17 17 21 28 29 28 29 29 22 30 31 30 31 31 13 19 19 13 20 20 20 23 23 18 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 2 3 18 3 18 18 117.1086 121.4608 121.2139 123.856 117.981 118.0672 123.913 117.6112 118.407 113.0911 107.9789 110.2665 107.7311 110.0361 107.5312 112.5006 108.4516 110.2545 107.5006 110.6681 107.2625 123.2824 123.955 112.7608 113.8599 105.865 110.4002 109.9295 110.3786 106.0245 110.6188 110.3808 108.9209 109.4137 110.3621 107.0798 121.0323 114.3027 124.1338 121.7265 114.0723 123.8094 119.2979 120.4953 120.1224 119.7141 119.1746 120.9951 120.061 119.0551 120.7686 111.5367 110.7343 110.926 107.9722 107.7605 107.7579 110.7804 111.2153 111.3483 107.7379 107.7935 107.8045 106.31 106.1272 112.2257 107.234 112.2516 112.2646 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 12 12 12 13 13 13 11 11 11 13 13 13 11 11 12 12 4 4 6 6 5 5 7 7 8 8 8 24 24 24 25 25 25 8 8 8 26 26 26 27 27 27 8 8 17 17 8 8 16 16 11 11 11 28 28 28 29 29 29 12 12 12 30 30 30 31 31 31 9 9 13 13 10 10 13 13 20 20 23 23 19 19 23 23 19 19 19 20 20 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 16 16 16 16 17 17 17 17 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 23 23 23 23 23 14 24 25 14 24 25 15 26 27 15 26 27 16 17 16 17 13 19 13 19 13 20 13 20 21 28 29 21 28 29 21 28 29 22 30 31 22 30 31 22 30 31 9 19 9 19 10 20 10 20 34 35 36 34 35 36 34 35 36 37 38 39 37 38 39 37 38 39 18 32 18 32 18 33 18 33 16 32 16 32 17 33 17 33 1 2 3 1 2 -55.2113 -174.3174 68.4623 130.0764 10.9703 -106.25 -54.3315 -173.1046 69.7292 120.3947 1.6216 -115.5446 34.2382 -145.2507 -140.2577 40.2534 -142.8698 45.1559 40.5495 -131.4248 -141.333 45.5948 41.5667 -131.5054 -62.7458 176.3785 62.0557 56.5033 -64.3724 -178.6952 173.454 52.5783 -61.7445 -175.2891 63.4702 -53.8243 -55.9605 -177.2011 65.5043 60.8795 -60.3612 -177.6557 13.5152 -175.3278 -166.9445 4.2125 6.955 179.3384 -172.5817 -0.1983 63.3342 -176.3953 -56.7982 -178.0895 -57.819 61.7781 -61.4789 58.7916 178.3887 -179.4102 -59.6179 60.6396 -57.5988 62.1934 -177.549 59.9798 179.7721 -59.9704 167.1497 -8.9702 -4.5401 179.3401 169.4682 -6.6598 -3.4391 -179.5671 0.5751 176.6227 -176.0876 -0.0399 3.2286 179.2893 179.9039 -4.0354 91.6195 -28.0481 -148.9394 -85.0156 155.3168 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 625 A 602 A 602 956 625 87 87 2135.8818201480 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475310778 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.172309 0.000000 2.171012 2.178323 0.000000 5.741581 4.907973 6.256801 0.000000 5.484335 6.325156 5.005079 6.963069 0.000000 6.118456 6.019155 6.891424 2.165711 6.181561 0.000000 6.551731 6.747128 5.815175 6.299738 2.164775 5.656011 0.000000 6.361938 6.376648 6.376356 3.992971 4.023440 2.907987 2.914654 0.000000 5.413091 4.994796 5.985888 1.228362 5.960404 1.226099 5.386016 2.946686 0.000000 5.488787 5.957108 4.946587 6.007728 1.228063 5.325678 1.224687 2.967071 5.038091 0.000000 7.343653 7.006307 7.317600 3.661197 5.417109 2.843261 3.976868 1.475926 2.905808 4.287161 0.000000 7.095930 7.463035 7.181839 5.324607 3.743026 3.839264 2.851786 1.474263 4.191831 2.959201 2.516910 0.000000 5.030522 5.055238 5.052560 3.538718 3.537491 2.897097 2.922817 1.359547 2.521282 2.532232 2.474119 2.469664 0.000000 8.587931 8.172815 8.286274 5.013300 5.901445 4.342294 4.062530 2.510241 4.394959 4.762648 1.532552 3.025601 3.633499 0.000000 7.973635 8.432691 8.372187 5.650833 5.049791 3.766692 4.368707 2.500897 4.523801 4.413961 3.005795 1.533272 3.560029 3.537072 0.000000 4.436836 4.153123 4.733314 2.315170 4.658874 2.314329 4.244427 2.452608 1.468986 3.761156 3.001860 3.711681 1.427298 4.378109 4.490301 0.000000 4.420294 4.742153 4.157756 4.676152 2.312042 4.191004 2.318798 2.461146 3.747092 1.470770 3.742998 3.040904 1.428216 4.630968 4.349667 2.377878 0.000000 2.375560 2.367507 2.369010 4.153878 4.144513 4.535500 4.554871 4.235876 3.684094 3.690006 5.143759 5.175890 2.876910 6.295869 6.229902 2.399526 2.403975 0.000000 3.239552 2.779084 3.597669 2.771601 4.923060 3.379272 4.900905 3.730396 2.398903 4.221008 4.343069 4.897399 2.485599 5.646467 5.750383 1.385987 2.764268 1.388752 0.000000 3.181319 3.616025 2.804439 4.934544 2.764537 4.849278 3.379383 3.733925 4.202766 2.396444 4.899215 4.390505 2.481761 5.867816 5.613489 2.756017 1.384950 1.390067 2.397970 0.000000 8.530831 7.975454 7.846458 5.612289 5.567755 5.332730 3.483115 3.083703 5.084244 4.410360 2.564926 3.653433 3.864929 1.528204 4.604626 4.702991 4.499408 6.170113 5.758635 5.630820 0.000000 8.863241 9.577018 9.288911 7.133712 5.359974 5.180685 4.971049 3.839411 5.977079 5.016177 4.460604 2.518487 4.797467 4.723987 1.529694 5.835961 5.282216 7.300669 7.004480 6.512633 5.654107 0.000000 1.362429 1.352061 1.353694 5.131563 5.106304 5.778929 5.805098 5.733519 4.887084 4.888784 6.608116 6.636236 4.374332 7.751754 7.669800 3.775754 3.776348 1.497774 2.506603 2.503062 7.541990 8.682814 0.000000 6.990808 6.361026 6.877628 2.924613 5.763379 2.808560 4.341463 2.088973 2.457425 4.586591 1.091361 3.418192 2.533989 2.135075 4.020201 2.621774 3.812028 4.756184 3.829461 4.752099 2.756084 5.500843 6.142582 0.000000 7.755371 7.506185 7.995523 3.613960 6.127495 2.396855 4.883008 2.118913 2.865358 5.082258 1.092753 2.857817 3.104060 2.165725 2.764385 3.399245 4.460461 5.712039 4.767715 5.579144 3.497750 4.251891 7.153374 1.761718 0.000000 6.515895 7.162016 6.673034 5.700831 2.923506 4.219500 2.685300 2.092481 4.514760 2.415183 3.420645 1.089910 2.527264 4.043928 2.131640 3.799914 2.636824 4.812557 4.777979 3.879238 4.468838 2.687520 6.190233 4.179128 3.771995 0.000000 7.831909 8.109560 7.660688 6.089212 3.837003 4.776285 2.525074 2.117996 5.035010 3.047540 2.867494 1.093661 3.158179 2.799555 2.175027 4.487469 3.528523 5.819623 5.642931 4.904991 3.165715 2.777150 7.268458 3.782569 3.377247 1.758250 0.000000 9.311920 8.731788 9.046345 5.123206 6.975850 4.635136 5.129442 3.409127 4.711795 5.820717 2.113524 3.999305 4.469498 1.095572 4.246377 4.971600 5.577776 7.026088 6.228463 6.749834 2.162653 5.443846 8.449783 2.434803 2.391237 5.046999 3.831260 0.000000 9.115861 8.919222 8.891955 5.810095 5.907241 4.780191 4.144424 2.793446 5.051834 4.885095 2.171151 2.739306 4.086794 1.093844 3.012303 5.015207 4.980499 6.892258 6.327207 6.312298 2.167047 3.958443 8.377120 3.050924 2.518830 3.794220 2.316076 1.748827 0.000000 8.707289 8.948091 9.033669 5.651038 5.894201 3.867855 4.878556 2.792737 4.653960 5.121759 2.728160 2.170938 4.035697 3.003416 1.093041 4.851943 5.015090 6.831598 6.198911 6.311234 4.290793 2.155508 8.303254 3.783233 2.296406 3.046805 2.519857 3.504069 2.394075 0.000000 7.467388 7.999901 8.126506 5.124867 5.314328 3.066316 4.918186 2.697549 3.982696 4.724978 3.225480 2.153532 3.475081 4.132583 1.094662 4.121842 4.360609 5.905882 5.322468 5.474271 5.262928 2.168765 7.288089 4.084673 2.776246 2.484102 3.067411 4.748092 3.817408 1.759506 0.000000 3.346602 2.503283 3.952983 2.484738 5.984331 3.596861 5.958298 4.584726 2.554697 5.302707 4.976803 5.807275 3.447839 6.324068 6.515879 2.133905 3.845701 2.155635 1.081945 3.386904 6.508278 7.819342 2.730243 4.333258 5.269522 5.747229 6.590443 6.767856 7.068752 6.888728 5.983311 0.000000 3.267545 3.969482 2.534114 6.000146 2.481743 5.897578 3.579597 4.591807 5.283197 2.544957 5.822681 5.041588 3.444744 6.661001 6.319537 3.837950 2.131861 2.154623 3.385982 1.082146 6.277390 7.044062 2.721111 5.727382 6.544642 4.392046 5.434367 7.594926 7.036998 7.083363 6.251540 4.294634 0.000000 7.999139 7.633380 7.238580 5.866083 4.573954 5.461168 2.441077 2.824010 5.192636 3.462521 2.866041 3.203032 3.466763 2.179714 4.413888 4.529845 3.797030 5.686513 5.501436 4.948180 1.091413 5.331170 7.045653 3.162770 3.874877 3.826718 2.613950 3.079311 2.534355 4.348837 5.111992 6.374409 5.475413 0.000000 9.572811 8.986929 8.787639 6.611907 6.314893 6.328096 4.166450 4.089379 6.131048 5.225285 3.507387 4.442747 4.935320 2.171611 5.281627 5.796272 5.492032 7.213790 6.839329 6.622378 1.093958 6.167026 8.559663 3.741629 4.317249 5.274565 3.766578 2.494868 2.506883 4.857696 6.050587 7.578215 7.195066 1.767691 0.000000 8.213533 7.401999 7.423382 5.163454 5.897932 5.316112 3.897203 3.427758 4.842526 4.697998 2.808773 4.330572 3.902776 2.175147 5.329904 4.466839 4.551076 5.839692 5.373770 5.492807 1.095457 6.511905 7.123758 2.552639 3.777729 5.073362 4.024923 2.523575 3.080183 5.041123 5.832831 6.022181 6.177075 1.766527 1.768551 0.000000 9.601198 10.338814 10.180982 7.587294 6.404080 5.528015 6.047766 4.660660 6.473491 6.073753 5.087053 3.475457 5.639022 5.360241 2.173192 6.536722 6.236991 8.125088 7.725236 7.433986 6.448570 1.093542 9.492431 6.125139 4.665246 3.700013 3.777682 5.924728 4.560850 2.486237 2.516347 8.457201 8.006275 6.246553 6.916592 7.301538 0.000000 9.493632 10.131619 9.702205 7.766958 5.445718 5.943204 4.827532 4.172296 6.637913 5.099928 4.715582 2.774910 5.227209 4.632388 2.179713 6.400613 5.613920 7.809618 7.586930 6.905762 5.404935 1.094960 9.213179 5.786174 4.658632 3.037875 2.584540 5.370841 3.721157 2.522609 3.084099 8.460392 7.362269 5.049644 5.749788 6.369099 1.767589 0.000000 8.391469 9.328672 8.892471 7.405800 4.846160 5.460999 4.904801 4.132423 6.198511 4.736646 5.038098 2.785020 4.832748 5.453770 2.181313 5.886779 5.068169 7.039572 6.910842 6.179377 6.233394 1.094879 8.334774 6.007649 4.922743 2.500296 3.148858 6.270894 4.781254 3.074831 2.525443 7.759659 6.596771 5.752381 6.815680 7.041612 1.768149 1.769419 0.000000 C13H16F3N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4554,-.3086,-1.3389;-4.5981,.9193,.4474;-4.4605,-1.2479,.6184;-.4582,3.5377,.1422;-.0392,-3.3972,-.3216;.9073,2.6363,-1.2766;1.2013,-2.4505,1.1787;1.7265,.1961,.0764;.0396,2.5619,-.4136;.3368,-2.4148,.3121;2.3895,1.3219,.7629;2.5923,-.755,-.6443;.3717,.1,.0169;3.4698,.8707,1.7519;3.5079,-.0615,-1.66;-.4905,1.2334,-.0791;-.3427,-1.1362,.0539;-2.4997,-.0767,-.0105;-1.8743,1.1628,-.0475;-1.7237,-1.2299,.0064;2.9355,.0262,2.9081;4.3011,-1.0939,-2.4631;-3.9932,-.1764,-.0641;1.6302,1.8673,1.3261;2.8164,2.0127,.0316;1.9582,-1.4494,-1.1953;3.1796,-1.3448,.0652;3.9239,1.7894,2.1391;4.2678,.3371,1.2275;4.2009,.6124,-1.1497;2.8958,.5526,-2.3283;-2.4507,2.0758,-.116;-2.1858,-2.2075,.0467;2.5065,-.9127,2.5537;3.7356,-.2136,3.6146;2.155,.564,3.4573;4.9628,-.6017,-3.1812;4.9219,-1.7137,-1.8078;3.6362,-1.7599,-3.0226; 0.3630173 0.1709320 0.1445077 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= 602 RedAO= T EigKep= 2.39D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 5.75D-07 NBFU= 598 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= 622 622 622 622 622 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1269.92449375338 -1269.92449375 1 1.265332662748e+03 -7.248425470874e+03 2.577326712939e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323827724 LenY= 11323436474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12099 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.45D-14 1.00D-09 XBig12= 3.13D+02 1.02D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.45D-14 1.00D-09 XBig12= 1.13D+02 2.03D+00. 117 vectors produced by pass 2 Test12= 4.45D-14 1.00D-09 XBig12= 9.46D-01 1.16D-01. 117 vectors produced by pass 3 Test12= 4.45D-14 1.00D-09 XBig12= 4.48D-03 7.56D-03. 117 vectors produced by pass 4 Test12= 4.45D-14 1.00D-09 XBig12= 1.25D-05 3.11D-04. 99 vectors produced by pass 5 Test12= 4.45D-14 1.00D-09 XBig12= 2.30D-08 1.56D-05. 45 vectors produced by pass 6 Test12= 4.45D-14 1.00D-09 XBig12= 3.66D-11 6.60D-07. 3 vectors produced by pass 7 Test12= 4.45D-14 1.00D-09 XBig12= 5.59D-14 2.53D-08. 1 vectors produced by pass 8 Test12= 4.45D-14 1.00D-09 XBig12= 9.96D-17 1.12D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 733 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 285.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 340.970 -0.442 311.595 1.027 1.992 205.387 378.973 -0.005 347.811 1.528 12.677 242.692 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT37601.300S 2023-02-25T03:34:49.000 -24.72818 -24.72733 -24.72240 -19.18364 -19.18308 -19.18296 -19.18200 -14.57709 -14.57613 -14.36214 -10.44655 -10.28061 -10.26075 -10.25988 -10.23003 -10.22999 -10.22545 -10.20932 -10.20869 -10.16838 -10.16771 -10.15653 -10.15162 -1.33150 -1.26078 -1.25944 -1.24620 -1.23983 -1.08549 -1.08420 -0.98540 -0.91677 -0.85818 -0.83708 -0.79254 -0.78461 -0.74622 -0.72974 -0.72879 -0.70503 -0.67502 -0.64376 -0.62453 -0.61481 -0.61017 -0.60181 -0.59894 -0.58899 -0.56995 -0.56934 -0.55152 -0.54898 -0.54711 -0.54074 -0.53188 -0.50877 -0.49886 -0.49049 -0.48689 -0.47823 -0.45944 -0.45495 -0.45193 -0.44714 -0.43552 -0.42972 -0.42374 -0.42174 -0.41394 -0.40991 -0.39642 -0.38761 -0.37225 -0.35983 -0.35469 -0.35165 -0.34869 -0.34309 -0.34132 -0.34021 -0.33853 -0.33463 -0.33103 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2.75501 2.76230 2.78218 2.78778 2.79349 2.80187 2.81331 2.82237 2.82489 2.83024 2.84827 2.85816 2.86354 2.87113 2.87843 2.88563 2.90548 2.91535 2.91946 2.93335 2.95059 2.95882 2.97700 2.98813 3.00328 3.02207 3.03308 3.07695 3.09339 3.10739 3.14464 3.15958 3.16123 3.18634 3.20703 3.23642 3.26854 3.29907 3.31830 3.33654 3.35770 3.37885 3.38993 3.40171 3.43627 3.45919 3.53390 3.54248 3.55467 3.55626 3.60137 3.61312 3.69092 3.70630 3.72973 3.73919 3.74597 3.75295 3.75710 3.76465 3.77053 3.77841 3.78853 3.80191 3.81418 3.81964 3.82161 3.83617 3.84293 3.85284 3.88424 3.90466 3.91640 3.91947 3.93086 3.94923 3.95626 4.09115 4.09747 4.11856 4.13054 4.15513 4.15983 4.17517 4.19289 4.29349 4.32141 4.52247 4.52567 4.65068 4.71960 4.73560 4.80657 4.85910 4.90084 4.92383 5.04549 5.06116 5.07091 5.08888 5.09086 5.10527 5.11490 5.20894 5.21985 5.68167 5.71518 6.23465 6.24164 6.32153 6.34207 6.36130 6.37870 6.38778 6.40146 6.46451 6.71997 6.73050 23.48204 23.60002 23.86230 23.86928 23.87917 23.92479 23.93852 23.96811 23.97405 23.99009 24.02309 24.05413 24.13579 35.37100 35.40133 35.62291 49.87606 49.88241 49.97071 49.97355 66.74608 66.75544 66.80872 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F F F O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.080699 -0.124172 -0.117554 -0.016671 -0.025183 -0.017127 0.010004 0.701038 -0.192119 -0.203878 -0.327100 -0.626963 0.143422 -0.470681 -0.015925 -0.011189 0.033692 -1.049683 -0.290982 -0.359385 -0.469557 -0.684148 1.379260 0.213500 0.201794 0.213775 0.210262 0.165021 0.168329 0.157473 0.166845 0.206506 0.205903 0.154299 0.153022 0.146140 0.155690 0.149293 0.147752 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 F F F O O O O N N N C C C C C C C C C C C C C -0.080699 -0.124172 -0.117554 -0.016671 -0.025183 -0.017127 0.010004 0.701038 -0.192119 -0.203878 0.088193 -0.202926 0.143422 -0.137332 0.308393 -0.011189 0.033692 -1.049683 -0.084477 -0.153482 -0.016096 -0.231414 1.379260 -0.00000 1.46674478e+00 1.31393045e-01 1.33400787e-01 3.40969581e+02 -4.41562263e-01 3.11594745e+02 1.02704604e+00 1.99212633e+00 2.05387401e+02 -11.3713 -0.0005 0.0008 0.0011 6.5067 9.0369 21.8381 27.7898 52.8304 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6029 27.3042 52.7428 53.2260 66.9966 84.5722 95.9559 108.2391 111.7324 120.9949 130.2898 155.4693 173.2156 186.3755 198.1644 211.3596 231.6117 244.7505 264.0181 274.9157 299.0755 312.8358 327.5346 371.7238 377.8158 389.3635 405.0374 426.3028 447.1634 453.7223 494.6356 525.5054 563.7421 589.4865 621.6460 660.2681 666.5943 723.7669 731.0531 757.6863 765.0102 781.2874 789.0555 797.9554 815.1359 872.8335 892.2904 904.9878 917.0894 923.7979 933.5036 943.5305 953.2227 997.4373 1041.7304 1050.8647 1055.5631 1090.0197 1102.6620 1113.5199 1124.5235 1136.1325 1139.0359 1178.2125 1182.6763 1257.9138 1284.5920 1292.5080 1301.8607 1310.5929 1314.3599 1345.6602 1347.1302 1361.0142 1371.6732 1384.6410 1403.2449 1411.0754 1416.6302 1422.7879 1441.4810 1454.4091 1473.0491 1482.2052 1485.3331 1486.8597 1492.4399 1498.0537 1501.9466 1507.3555 1512.8557 1532.3149 1559.2024 1576.5870 1653.0194 3017.2574 3021.5723 3029.8204 3033.3963 3044.6327 3048.9946 3062.7049 3065.1053 3080.2047 3084.3409 3087.3229 3101.9163 3109.4914 3117.2568 3214.7285 3216.4598 12.9471 6.1768 3.7343 3.5105 8.1367 10.0751 10.7581 3.4065 4.6016 3.5067 1.8709 4.3729 5.7455 2.6083 5.3405 2.4587 1.9964 3.4637 2.1709 2.7064 6.7212 12.3150 2.5415 5.6673 5.2585 3.6116 3.5267 5.7181 5.9262 8.7654 3.2436 5.7970 10.8073 5.5299 5.5058 5.5491 7.6597 8.3841 4.2086 7.7775 5.6591 1.1856 3.9818 4.7834 2.0557 3.2612 2.8171 1.5086 2.7935 2.0722 1.6485 3.2576 1.4304 1.9881 2.8218 10.7717 1.9922 2.6882 10.3490 1.9906 4.9556 2.5582 2.1138 2.7462 1.8852 1.7006 1.3279 1.3907 3.7357 2.3092 1.9479 1.4573 1.2767 3.5914 6.0433 1.4986 1.5176 1.2516 1.4874 1.3290 3.4768 1.4083 1.0872 1.0500 1.0524 1.0457 1.0862 1.1236 1.0887 1.6030 2.1010 11.0589 6.0914 8.4670 6.0215 1.0358 1.0420 1.0625 1.0627 1.0637 1.0636 1.0967 1.0985 1.1008 1.1023 1.1009 1.1027 1.1035 1.0979 1.0927 1.0927 0.0036 0.0027 0.0061 0.0059 0.0215 0.0425 0.0584 0.0235 0.0338 0.0302 0.0187 0.0623 0.1016 0.0534 0.1236 0.0647 0.0631 0.1222 0.0892 0.1205 0.3542 0.7101 0.1606 0.4614 0.4423 0.3226 0.3409 0.6123 0.6982 1.0632 0.4676 0.9432 2.0236 1.1322 1.2536 1.4253 2.0053 2.5876 1.3252 2.6307 1.9513 0.4264 1.4606 1.7945 0.8048 1.4638 1.3215 0.7280 1.3843 1.0419 0.8464 1.7087 0.7657 1.1653 1.8042 7.0085 1.3079 1.8818 7.4137 1.4542 3.6922 1.9456 1.6158 2.2461 1.5536 1.5855 1.2910 1.3688 3.7303 2.3369 1.9827 1.5548 1.3651 3.9196 6.6992 1.6928 1.7607 1.4683 1.7587 1.5851 4.2565 1.7552 1.3899 1.3591 1.3679 1.3621 1.4255 1.4856 1.4471 2.1460 2.8332 15.2988 8.7251 12.3998 9.6941 5.5559 5.6052 5.7467 5.7611 5.8095 5.8259 6.0610 6.0807 6.1532 6.1786 6.1825 6.2512 6.2862 6.2860 6.6535 6.6603 0.0643 0.6263 1.5297 0.9005 5.6541 2.2068 6.9468 5.3757 2.0386 2.1146 0.1612 4.3123 2.1445 2.4134 2.2235 2.6216 2.2533 0.1348 2.1761 1.7578 0.1522 2.5418 7.1050 2.6419 7.3200 10.8991 5.8541 9.6728 34.6978 3.3928 21.2588 4.0441 0.1875 0.0993 17.4104 20.7570 40.2606 36.7501 11.5271 69.2371 3.4048 16.7153 31.7611 22.0839 31.1726 14.8610 47.0854 10.8026 3.2858 30.7244 75.3047 33.2159 0.8645 13.4752 1.3593 418.1627 11.9188 6.7266 314.9921 11.3707 141.6040 171.0284 25.3712 22.1090 16.0777 135.4935 4.8554 184.8154 863.0783 537.1365 338.8277 43.9610 6.6221 25.3948 365.7230 36.1084 38.1482 2.4721 37.5174 36.1883 28.6994 67.2406 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Gaussian 16 25-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H16F3N3O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1520095999998 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oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/trifluralin/gaussian/octan #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 trifluralin CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 625 A 602 A 602 956 625 87 87 2135.8818201480 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475310778 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.172309 0.000000 2.171012 2.178323 0.000000 5.741581 4.907973 6.256801 0.000000 5.484335 6.325156 5.005079 6.963069 0.000000 6.118456 6.019155 6.891424 2.165711 6.181561 0.000000 6.551731 6.747128 5.815175 6.299738 2.164775 5.656011 0.000000 6.361938 6.376648 6.376356 3.992971 4.023440 2.907987 2.914654 0.000000 5.413091 4.994796 5.985888 1.228362 5.960404 1.226099 5.386016 2.946686 0.000000 5.488787 5.957108 4.946587 6.007728 1.228063 5.325678 1.224687 2.967071 5.038091 0.000000 7.343653 7.006307 7.317600 3.661197 5.417109 2.843261 3.976868 1.475926 2.905808 4.287161 0.000000 7.095930 7.463035 7.181839 5.324607 3.743026 3.839264 2.851786 1.474263 4.191831 2.959201 2.516910 0.000000 5.030522 5.055238 5.052560 3.538718 3.537491 2.897097 2.922817 1.359547 2.521282 2.532232 2.474119 2.469664 0.000000 8.587931 8.172815 8.286274 5.013300 5.901445 4.342294 4.062530 2.510241 4.394959 4.762648 1.532552 3.025601 3.633499 0.000000 7.973635 8.432691 8.372187 5.650833 5.049791 3.766692 4.368707 2.500897 4.523801 4.413961 3.005795 1.533272 3.560029 3.537072 0.000000 4.436836 4.153123 4.733314 2.315170 4.658874 2.314329 4.244427 2.452608 1.468986 3.761156 3.001860 3.711681 1.427298 4.378109 4.490301 0.000000 4.420294 4.742153 4.157756 4.676152 2.312042 4.191004 2.318798 2.461146 3.747092 1.470770 3.742998 3.040904 1.428216 4.630968 4.349667 2.377878 0.000000 2.375560 2.367507 2.369010 4.153878 4.144513 4.535500 4.554871 4.235876 3.684094 3.690006 5.143759 5.175890 2.876910 6.295869 6.229902 2.399526 2.403975 0.000000 3.239552 2.779084 3.597669 2.771601 4.923060 3.379272 4.900905 3.730396 2.398903 4.221008 4.343069 4.897399 2.485599 5.646467 5.750383 1.385987 2.764268 1.388752 0.000000 3.181319 3.616025 2.804439 4.934544 2.764537 4.849278 3.379383 3.733925 4.202766 2.396444 4.899215 4.390505 2.481761 5.867816 5.613489 2.756017 1.384950 1.390067 2.397970 0.000000 8.530831 7.975454 7.846458 5.612289 5.567755 5.332730 3.483115 3.083703 5.084244 4.410360 2.564926 3.653433 3.864929 1.528204 4.604626 4.702991 4.499408 6.170113 5.758635 5.630820 0.000000 8.863241 9.577018 9.288911 7.133712 5.359974 5.180685 4.971049 3.839411 5.977079 5.016177 4.460604 2.518487 4.797467 4.723987 1.529694 5.835961 5.282216 7.300669 7.004480 6.512633 5.654107 0.000000 1.362429 1.352061 1.353694 5.131563 5.106304 5.778929 5.805098 5.733519 4.887084 4.888784 6.608116 6.636236 4.374332 7.751754 7.669800 3.775754 3.776348 1.497774 2.506603 2.503062 7.541990 8.682814 0.000000 6.990808 6.361026 6.877628 2.924613 5.763379 2.808560 4.341463 2.088973 2.457425 4.586591 1.091361 3.418192 2.533989 2.135075 4.020201 2.621774 3.812028 4.756184 3.829461 4.752099 2.756084 5.500843 6.142582 0.000000 7.755371 7.506185 7.995523 3.613960 6.127495 2.396855 4.883008 2.118913 2.865358 5.082258 1.092753 2.857817 3.104060 2.165725 2.764385 3.399245 4.460461 5.712039 4.767715 5.579144 3.497750 4.251891 7.153374 1.761718 0.000000 6.515895 7.162016 6.673034 5.700831 2.923506 4.219500 2.685300 2.092481 4.514760 2.415183 3.420645 1.089910 2.527264 4.043928 2.131640 3.799914 2.636824 4.812557 4.777979 3.879238 4.468838 2.687520 6.190233 4.179128 3.771995 0.000000 7.831909 8.109560 7.660688 6.089212 3.837003 4.776285 2.525074 2.117996 5.035010 3.047540 2.867494 1.093661 3.158179 2.799555 2.175027 4.487469 3.528523 5.819623 5.642931 4.904991 3.165715 2.777150 7.268458 3.782569 3.377247 1.758250 0.000000 9.311920 8.731788 9.046345 5.123206 6.975850 4.635136 5.129442 3.409127 4.711795 5.820717 2.113524 3.999305 4.469498 1.095572 4.246377 4.971600 5.577776 7.026088 6.228463 6.749834 2.162653 5.443846 8.449783 2.434803 2.391237 5.046999 3.831260 0.000000 9.115861 8.919222 8.891955 5.810095 5.907241 4.780191 4.144424 2.793446 5.051834 4.885095 2.171151 2.739306 4.086794 1.093844 3.012303 5.015207 4.980499 6.892258 6.327207 6.312298 2.167047 3.958443 8.377120 3.050924 2.518830 3.794220 2.316076 1.748827 0.000000 8.707289 8.948091 9.033669 5.651038 5.894201 3.867855 4.878556 2.792737 4.653960 5.121759 2.728160 2.170938 4.035697 3.003416 1.093041 4.851943 5.015090 6.831598 6.198911 6.311234 4.290793 2.155508 8.303254 3.783233 2.296406 3.046805 2.519857 3.504069 2.394075 0.000000 7.467388 7.999901 8.126506 5.124867 5.314328 3.066316 4.918186 2.697549 3.982696 4.724978 3.225480 2.153532 3.475081 4.132583 1.094662 4.121842 4.360609 5.905882 5.322468 5.474271 5.262928 2.168765 7.288089 4.084673 2.776246 2.484102 3.067411 4.748092 3.817408 1.759506 0.000000 3.346602 2.503283 3.952983 2.484738 5.984331 3.596861 5.958298 4.584726 2.554697 5.302707 4.976803 5.807275 3.447839 6.324068 6.515879 2.133905 3.845701 2.155635 1.081945 3.386904 6.508278 7.819342 2.730243 4.333258 5.269522 5.747229 6.590443 6.767856 7.068752 6.888728 5.983311 0.000000 3.267545 3.969482 2.534114 6.000146 2.481743 5.897578 3.579597 4.591807 5.283197 2.544957 5.822681 5.041588 3.444744 6.661001 6.319537 3.837950 2.131861 2.154623 3.385982 1.082146 6.277390 7.044062 2.721111 5.727382 6.544642 4.392046 5.434367 7.594926 7.036998 7.083363 6.251540 4.294634 0.000000 7.999139 7.633380 7.238580 5.866083 4.573954 5.461168 2.441077 2.824010 5.192636 3.462521 2.866041 3.203032 3.466763 2.179714 4.413888 4.529845 3.797030 5.686513 5.501436 4.948180 1.091413 5.331170 7.045653 3.162770 3.874877 3.826718 2.613950 3.079311 2.534355 4.348837 5.111992 6.374409 5.475413 0.000000 9.572811 8.986929 8.787639 6.611907 6.314893 6.328096 4.166450 4.089379 6.131048 5.225285 3.507387 4.442747 4.935320 2.171611 5.281627 5.796272 5.492032 7.213790 6.839329 6.622378 1.093958 6.167026 8.559663 3.741629 4.317249 5.274565 3.766578 2.494868 2.506883 4.857696 6.050587 7.578215 7.195066 1.767691 0.000000 8.213533 7.401999 7.423382 5.163454 5.897932 5.316112 3.897203 3.427758 4.842526 4.697998 2.808773 4.330572 3.902776 2.175147 5.329904 4.466839 4.551076 5.839692 5.373770 5.492807 1.095457 6.511905 7.123758 2.552639 3.777729 5.073362 4.024923 2.523575 3.080183 5.041123 5.832831 6.022181 6.177075 1.766527 1.768551 0.000000 9.601198 10.338814 10.180982 7.587294 6.404080 5.528015 6.047766 4.660660 6.473491 6.073753 5.087053 3.475457 5.639022 5.360241 2.173192 6.536722 6.236991 8.125088 7.725236 7.433986 6.448570 1.093542 9.492431 6.125139 4.665246 3.700013 3.777682 5.924728 4.560850 2.486237 2.516347 8.457201 8.006275 6.246553 6.916592 7.301538 0.000000 9.493632 10.131619 9.702205 7.766958 5.445718 5.943204 4.827532 4.172296 6.637913 5.099928 4.715582 2.774910 5.227209 4.632388 2.179713 6.400613 5.613920 7.809618 7.586930 6.905762 5.404935 1.094960 9.213179 5.786174 4.658632 3.037875 2.584540 5.370841 3.721157 2.522609 3.084099 8.460392 7.362269 5.049644 5.749788 6.369099 1.767589 0.000000 8.391469 9.328672 8.892471 7.405800 4.846160 5.460999 4.904801 4.132423 6.198511 4.736646 5.038098 2.785020 4.832748 5.453770 2.181313 5.886779 5.068169 7.039572 6.910842 6.179377 6.233394 1.094879 8.334774 6.007649 4.922743 2.500296 3.148858 6.270894 4.781254 3.074831 2.525443 7.759659 6.596771 5.752381 6.815680 7.041612 1.768149 1.769419 0.000000 C13H16F3N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4554,-.3086,-1.3389;-4.5981,.9193,.4474;-4.4605,-1.2479,.6184;-.4582,3.5377,.1422;-.0392,-3.3972,-.3216;.9073,2.6363,-1.2766;1.2013,-2.4505,1.1787;1.7265,.1961,.0764;.0396,2.5619,-.4136;.3368,-2.4148,.3121;2.3895,1.3219,.7629;2.5923,-.755,-.6443;.3717,.1,.0169;3.4698,.8707,1.7519;3.5079,-.0615,-1.66;-.4905,1.2334,-.0791;-.3427,-1.1362,.0539;-2.4997,-.0767,-.0105;-1.8743,1.1628,-.0475;-1.7237,-1.2299,.0064;2.9355,.0262,2.9081;4.3011,-1.0939,-2.4631;-3.9932,-.1764,-.0641;1.6302,1.8673,1.3261;2.8164,2.0127,.0316;1.9582,-1.4494,-1.1953;3.1796,-1.3448,.0652;3.9239,1.7894,2.1391;4.2678,.3371,1.2275;4.2009,.6124,-1.1497;2.8958,.5526,-2.3283;-2.4507,2.0758,-.116;-2.1858,-2.2075,.0467;2.5065,-.9127,2.5537;3.7356,-.2136,3.6146;2.155,.564,3.4573;4.9628,-.6017,-3.1812;4.9219,-1.7137,-1.8078;3.6362,-1.7599,-3.0226; 0.3630173 0.1709320 0.1445077 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= 602 RedAO= T EigKep= 2.39D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 5.75D-07 NBFU= 598 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= 622 622 622 622 622 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1269.92449375334 -1269.92449375330 0.000000000040 -1269.92449375 2 1.265332664168e+03 -7.248425475779e+03 2.577326716425e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323827724 LenY= 11323436474 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. PT515.799S 2023-02-25T03:35:56.000 -24.72818 -24.72733 -24.72240 -19.18364 -19.18308 -19.18296 -19.18200 -14.57709 -14.57613 -14.36214 -10.44655 -10.28061 -10.26075 -10.25988 -10.23003 -10.22999 -10.22545 -10.20932 -10.20869 -10.16838 -10.16771 -10.15653 -10.15162 -1.33150 -1.26078 -1.25944 -1.24620 -1.23983 -1.08549 -1.08420 -0.98540 -0.91677 -0.85818 -0.83708 -0.79254 -0.78461 -0.74622 -0.72974 -0.72879 -0.70503 -0.67502 -0.64376 -0.62453 -0.61481 -0.61017 -0.60181 -0.59894 -0.58899 -0.56995 -0.56934 -0.55152 -0.54898 -0.54711 -0.54074 -0.53188 -0.50877 -0.49886 -0.49049 -0.48689 -0.47823 -0.45944 -0.45495 -0.45193 -0.44714 -0.43552 -0.42972 -0.42374 -0.42174 -0.41394 -0.40991 -0.39642 -0.38761 -0.37225 -0.35983 -0.35469 -0.35165 -0.34869 -0.34309 -0.34132 -0.34021 -0.33853 -0.33463 -0.33103 -0.32652 -0.31174 -0.29831 -0.23600 -0.11586 -0.10933 -0.04952 -0.04247 0.00343 0.01351 0.01981 0.02228 0.02705 0.03573 0.03926 0.03968 0.04706 0.04787 0.05641 0.05991 0.06404 0.06995 0.07057 0.08098 0.08250 0.08503 0.08654 0.08672 0.09277 0.09637 0.10429 0.10644 0.10951 0.11145 0.11591 0.11825 0.12308 0.12689 0.12849 0.13014 0.13588 0.13974 0.14398 0.14854 0.14984 0.15472 0.15514 0.15828 0.16325 0.16693 0.16855 0.17284 0.17572 0.17701 0.18406 0.18798 0.18995 0.19258 0.19507 0.19697 0.20217 0.20439 0.20812 0.20931 0.21112 0.21453 0.21781 0.22352 0.22459 0.22692 0.22948 0.23653 0.23764 0.24006 0.24358 0.24574 0.24589 0.25231 0.25509 0.25908 0.26093 0.26558 0.26921 0.27247 0.27506 0.27889 0.28215 0.28395 0.28886 0.29521 0.29667 0.29931 0.30306 0.31186 0.31561 0.31940 0.32042 0.32631 0.33000 0.33336 0.33742 0.34060 0.34370 0.34734 0.35121 0.35340 0.35691 0.36208 0.36634 0.37051 0.37584 0.37855 0.38186 0.38607 0.39113 0.39432 0.39848 0.40200 0.40791 0.41175 0.41327 0.42257 0.42462 0.43571 0.44188 0.44358 0.44680 0.44846 0.45124 0.45923 0.46194 0.47227 0.47715 0.48225 0.48752 0.49267 0.49711 0.50475 0.51052 0.51668 0.52185 0.52723 0.53724 0.55622 0.56491 0.57357 0.57815 0.58796 0.59550 0.60005 0.61058 0.61961 0.62256 0.62984 0.63586 0.63961 0.64645 0.64879 0.66391 0.66732 0.67414 0.67699 0.68199 0.68608 0.69052 0.69256 0.70505 0.70934 0.71217 0.71655 0.72492 0.72902 0.74187 0.74594 0.74909 0.75176 0.75659 0.76596 0.76936 0.77454 0.78346 0.78897 0.79734 0.80177 0.80899 0.83824 0.85478 0.86359 0.87320 0.87687 0.88389 0.89403 0.90187 0.90771 0.92240 0.92891 0.93938 0.94856 0.95941 0.96835 0.97946 0.98251 0.99204 1.00629 1.01351 1.01677 1.02735 1.04539 1.05356 1.06194 1.06859 1.07335 1.08616 1.08882 1.10010 1.11285 1.12439 1.14559 1.15932 1.17286 1.17918 1.18285 1.19526 1.19878 1.20698 1.21502 1.22015 1.23375 1.24331 1.24943 1.25616 1.27846 1.28335 1.29995 1.31293 1.33977 1.35200 1.35792 1.37218 1.38038 1.38829 1.40080 1.41093 1.41903 1.42378 1.43419 1.43439 1.44513 1.45116 1.45750 1.46909 1.48050 1.48440 1.48954 1.49621 1.50394 1.51346 1.52360 1.53509 1.54230 1.54727 1.55736 1.56173 1.57086 1.57164 1.58071 1.58619 1.59452 1.59530 1.60701 1.61694 1.62588 1.62925 1.63863 1.64177 1.65537 1.65715 1.66487 1.67165 1.68481 1.69070 1.69529 1.70129 1.72311 1.72514 1.73537 1.74632 1.75310 1.75802 1.76351 1.78527 1.78810 1.79228 1.80002 1.80836 1.81168 1.81768 1.82644 1.83468 1.84613 1.85510 1.87217 1.87929 1.89593 1.90481 1.91600 1.92768 1.94154 1.94869 1.97922 1.98734 1.99754 2.01228 2.03648 2.04752 2.06416 2.06634 2.07787 2.09431 2.11151 2.12529 2.13598 2.14035 2.15190 2.16473 2.16776 2.17971 2.18957 2.21005 2.21495 2.22614 2.23704 2.25467 2.27211 2.29282 2.29759 2.31647 2.32241 2.34044 2.36058 2.36411 2.37340 2.38402 2.39248 2.42950 2.43331 2.45248 2.46272 2.47923 2.48859 2.52492 2.52630 2.53615 2.54069 2.55136 2.56330 2.57502 2.58401 2.58581 2.59660 2.61011 2.62556 2.64385 2.65696 2.66788 2.67887 2.68300 2.68786 2.71127 2.71810 2.72535 2.73413 2.74849 2.74920 2.75501 2.76230 2.78218 2.78778 2.79349 2.80187 2.81331 2.82237 2.82489 2.83024 2.84827 2.85816 2.86354 2.87113 2.87843 2.88563 2.90548 2.91535 2.91946 2.93335 2.95059 2.95882 2.97700 2.98813 3.00328 3.02207 3.03308 3.07695 3.09339 3.10739 3.14464 3.15958 3.16123 3.18634 3.20703 3.23642 3.26854 3.29907 3.31830 3.33654 3.35770 3.37885 3.38993 3.40171 3.43627 3.45919 3.53390 3.54248 3.55467 3.55626 3.60137 3.61312 3.69092 3.70630 3.72973 3.73919 3.74597 3.75295 3.75710 3.76465 3.77053 3.77841 3.78853 3.80191 3.81418 3.81964 3.82161 3.83617 3.84293 3.85284 3.88424 3.90466 3.91640 3.91947 3.93086 3.94923 3.95626 4.09115 4.09747 4.11856 4.13054 4.15513 4.15983 4.17517 4.19289 4.29349 4.32141 4.52247 4.52567 4.65068 4.71960 4.73560 4.80657 4.85910 4.90084 4.92383 5.04549 5.06116 5.07091 5.08888 5.09086 5.10527 5.11490 5.20894 5.21985 5.68167 5.71518 6.23465 6.24164 6.32153 6.34207 6.36130 6.37870 6.38778 6.40146 6.46451 6.71997 6.73050 23.48204 23.60002 23.86230 23.86928 23.87917 23.92479 23.93852 23.96811 23.97405 23.99009 24.02309 24.05413 24.13579 35.37100 35.40133 35.62291 49.87606 49.88241 49.97071 49.97355 66.74608 66.75544 66.80872 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F F F O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.080699 -0.124172 -0.117554 -0.016671 -0.025182 -0.017128 0.010003 0.701038 -0.192119 -0.203878 -0.327100 -0.626963 0.143422 -0.470681 -0.015925 -0.011189 0.033692 -1.049683 -0.290982 -0.359385 -0.469557 -0.684148 1.379260 0.213500 0.201794 0.213775 0.210262 0.165021 0.168329 0.157473 0.166845 0.206506 0.205903 0.154299 0.153022 0.146140 0.155690 0.149293 0.147752 -0.00000 3.7281 0.3340 0.3391 3.7583 -133.3574 -162.7207 -137.0866 2.3760 -0.7484 5.3001 11.0308 -18.3325 7.3016 2.3760 -0.7484 5.3001 50.8741 -10.3856 -2.3726 -37.0361 10.3911 0.6386 -13.3911 2.0375 5.0456 18.9509 -6143.1633 -2797.0640 -1312.7068 9.4018 -1.8749 53.0328 4.1857 -3.2950 1.0933 -1362.9064 -1210.1278 -626.6218 6.4997 18.7728 10.1401 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-02-25T00:00:00.000 0 Wavefunction trifluralin CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1269.9244938 RMSD=9.016e-09 Dipole=1.4707783,-0.0493225,-0.1441319 Quadrupole=8.3279351,-14.1076467,5.7797116,-0.6433761,0.3070089,2.967504 PG=C01 [X(C13H16F3N3O4)] 0 -4.3159626516 0.0140361882 1.3657452532 0 -4.4057356576 -1.126621643 -0.480809639 0 -4.3794372604 1.0507185933 -0.5407048897 0 -0.1364056507 -3.5423713325 -0.3221589499 0 -0.0681212507 3.3721519923 0.4957865739 0 1.1892107789 -2.646103026 1.1372071132 0 1.2107599937 2.5678900551 -1.0546577391 0 1.8758555974 -0.1012627718 -0.09108181 0 0.3141461783 -2.5721229814 0.2815741899 0 0.3538435998 2.4438289974 -0.1885393416 0 2.5914852568 -1.155202933 -0.8363621582 0 2.6960501592 0.8547143743 0.6749733634 0 0.5182244018 -0.0776288268 -0.0229184646 0 3.6420156206 -0.5994023944 -1.8039291508 0 3.6512666361 0.1578484877 1.6511194041 0 -0.2846479384 -1.257018891 0.0172505107 0 -0.2583256573 1.1206845289 0.0056297811 0 -2.3582022583 -0.0495105833 0.0217139923 0 -1.6704261578 -1.2556561302 -0.0067404245 0 -1.6419833527 1.1411649166 0.0618269003 0 3.0591821298 0.2746258213 -2.9137877398 0 4.3952817043 1.1870105436 2.5038982204 0 -3.8545177399 -0.0290886264 0.0845659899 0 1.8578559571 -1.7091060951 -1.4246202283 0 3.0569087955 -1.8597381637 -0.1427336401 0 2.030476841 1.4867780831 1.2626897052 0 3.2487223059 1.5092392646 -0.0049125265 0 4.1401828446 -1.4727458247 -2.2391045005 0 4.4147425247 -0.0532814066 -1.2551665432 0 4.3748941327 -0.4527750986 1.1050050834 0 3.0748896411 -0.5199844633 2.2887841842 0 -2.1992528368 -2.1992705341 0.0164654245 0 -2.1534481993 2.0947464033 0.0730622009 0 2.5849451147 1.1710685654 -2.510461022 0 3.8421795593 0.5907973846 -3.6092691162 0 2.3040224772 -0.2735226717 -3.487627942 0 5.0850664572 0.6932086885 3.1939645312 0 4.9802143524 1.8704046215 1.8795872549 0 3.7004937096 1.7887699794 3.0988066745 Gaussian 16 25-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H16F3N3O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.316,.014,1.3657;-4.4057,-1.1266,-.4808;-4.3794,1.0507,-.5407;-.1364,-3.5424,-.3222;-.0681,3.3722,.4958;1.1892,-2.6461,1.1372;1.2108,2.5679,-1.0547;1.8759,-.1013,-.0911;.3141,-2.5721,.2816;.3538,2.4438,-.1885;2.5915,-1.1552,-.8364;2.6961,.8547,.675;.5182,-.0776,-.0229;3.642,-.5994,-1.8039;3.6513,.1578,1.6511;-.2846,-1.257,.0173;-.2583,1.1207,.0056;-2.3582,-.0495,.0217;-1.6704,-1.2557,-.0067;-1.642,1.1412,.0618;3.0592,.2746,-2.9138;4.3953,1.187,2.5039;-3.8545,-.0291,.0846;1.8579,-1.7091,-1.4246;3.0569,-1.8597,-.1427;2.0305,1.4868,1.2627;3.2487,1.5092,-.0049;4.1402,-1.4727,-2.2391;4.4147,-.0533,-1.2552;4.3749,-.4528,1.105;3.0749,-.52,2.2888;-2.1993,-2.1993,.0165;-2.1534,2.0947,.0731;2.5849,1.1711,-2.5105;3.8422,.5908,-3.6093;2.304,-.2735,-3.4876;5.0851,.6932,3.194;4.9802,1.8704,1.8796;3.7005,1.7888,3.0988; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/trifluralin/gaussian/octan #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 trifluralin CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 625 A 602 A 602 956 625 87 87 2135.8818201480 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475310778 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.172309 0.000000 2.171012 2.178323 0.000000 5.741581 4.907973 6.256801 0.000000 5.484335 6.325156 5.005079 6.963069 0.000000 6.118456 6.019155 6.891424 2.165711 6.181561 0.000000 6.551731 6.747128 5.815175 6.299738 2.164775 5.656011 0.000000 6.361938 6.376648 6.376356 3.992971 4.023440 2.907987 2.914654 0.000000 5.413091 4.994796 5.985888 1.228362 5.960404 1.226099 5.386016 2.946686 0.000000 5.488787 5.957108 4.946587 6.007728 1.228063 5.325678 1.224687 2.967071 5.038091 0.000000 7.343653 7.006307 7.317600 3.661197 5.417109 2.843261 3.976868 1.475926 2.905808 4.287161 0.000000 7.095930 7.463035 7.181839 5.324607 3.743026 3.839264 2.851786 1.474263 4.191831 2.959201 2.516910 0.000000 5.030522 5.055238 5.052560 3.538718 3.537491 2.897097 2.922817 1.359547 2.521282 2.532232 2.474119 2.469664 0.000000 8.587931 8.172815 8.286274 5.013300 5.901445 4.342294 4.062530 2.510241 4.394959 4.762648 1.532552 3.025601 3.633499 0.000000 7.973635 8.432691 8.372187 5.650833 5.049791 3.766692 4.368707 2.500897 4.523801 4.413961 3.005795 1.533272 3.560029 3.537072 0.000000 4.436836 4.153123 4.733314 2.315170 4.658874 2.314329 4.244427 2.452608 1.468986 3.761156 3.001860 3.711681 1.427298 4.378109 4.490301 0.000000 4.420294 4.742153 4.157756 4.676152 2.312042 4.191004 2.318798 2.461146 3.747092 1.470770 3.742998 3.040904 1.428216 4.630968 4.349667 2.377878 0.000000 2.375560 2.367507 2.369010 4.153878 4.144513 4.535500 4.554871 4.235876 3.684094 3.690006 5.143759 5.175890 2.876910 6.295869 6.229902 2.399526 2.403975 0.000000 3.239552 2.779084 3.597669 2.771601 4.923060 3.379272 4.900905 3.730396 2.398903 4.221008 4.343069 4.897399 2.485599 5.646467 5.750383 1.385987 2.764268 1.388752 0.000000 3.181319 3.616025 2.804439 4.934544 2.764537 4.849278 3.379383 3.733925 4.202766 2.396444 4.899215 4.390505 2.481761 5.867816 5.613489 2.756017 1.384950 1.390067 2.397970 0.000000 8.530831 7.975454 7.846458 5.612289 5.567755 5.332730 3.483115 3.083703 5.084244 4.410360 2.564926 3.653433 3.864929 1.528204 4.604626 4.702991 4.499408 6.170113 5.758635 5.630820 0.000000 8.863241 9.577018 9.288911 7.133712 5.359974 5.180685 4.971049 3.839411 5.977079 5.016177 4.460604 2.518487 4.797467 4.723987 1.529694 5.835961 5.282216 7.300669 7.004480 6.512633 5.654107 0.000000 1.362429 1.352061 1.353694 5.131563 5.106304 5.778929 5.805098 5.733519 4.887084 4.888784 6.608116 6.636236 4.374332 7.751754 7.669800 3.775754 3.776348 1.497774 2.506603 2.503062 7.541990 8.682814 0.000000 6.990808 6.361026 6.877628 2.924613 5.763379 2.808560 4.341463 2.088973 2.457425 4.586591 1.091361 3.418192 2.533989 2.135075 4.020201 2.621774 3.812028 4.756184 3.829461 4.752099 2.756084 5.500843 6.142582 0.000000 7.755371 7.506185 7.995523 3.613960 6.127495 2.396855 4.883008 2.118913 2.865358 5.082258 1.092753 2.857817 3.104060 2.165725 2.764385 3.399245 4.460461 5.712039 4.767715 5.579144 3.497750 4.251891 7.153374 1.761718 0.000000 6.515895 7.162016 6.673034 5.700831 2.923506 4.219500 2.685300 2.092481 4.514760 2.415183 3.420645 1.089910 2.527264 4.043928 2.131640 3.799914 2.636824 4.812557 4.777979 3.879238 4.468838 2.687520 6.190233 4.179128 3.771995 0.000000 7.831909 8.109560 7.660688 6.089212 3.837003 4.776285 2.525074 2.117996 5.035010 3.047540 2.867494 1.093661 3.158179 2.799555 2.175027 4.487469 3.528523 5.819623 5.642931 4.904991 3.165715 2.777150 7.268458 3.782569 3.377247 1.758250 0.000000 9.311920 8.731788 9.046345 5.123206 6.975850 4.635136 5.129442 3.409127 4.711795 5.820717 2.113524 3.999305 4.469498 1.095572 4.246377 4.971600 5.577776 7.026088 6.228463 6.749834 2.162653 5.443846 8.449783 2.434803 2.391237 5.046999 3.831260 0.000000 9.115861 8.919222 8.891955 5.810095 5.907241 4.780191 4.144424 2.793446 5.051834 4.885095 2.171151 2.739306 4.086794 1.093844 3.012303 5.015207 4.980499 6.892258 6.327207 6.312298 2.167047 3.958443 8.377120 3.050924 2.518830 3.794220 2.316076 1.748827 0.000000 8.707289 8.948091 9.033669 5.651038 5.894201 3.867855 4.878556 2.792737 4.653960 5.121759 2.728160 2.170938 4.035697 3.003416 1.093041 4.851943 5.015090 6.831598 6.198911 6.311234 4.290793 2.155508 8.303254 3.783233 2.296406 3.046805 2.519857 3.504069 2.394075 0.000000 7.467388 7.999901 8.126506 5.124867 5.314328 3.066316 4.918186 2.697549 3.982696 4.724978 3.225480 2.153532 3.475081 4.132583 1.094662 4.121842 4.360609 5.905882 5.322468 5.474271 5.262928 2.168765 7.288089 4.084673 2.776246 2.484102 3.067411 4.748092 3.817408 1.759506 0.000000 3.346602 2.503283 3.952983 2.484738 5.984331 3.596861 5.958298 4.584726 2.554697 5.302707 4.976803 5.807275 3.447839 6.324068 6.515879 2.133905 3.845701 2.155635 1.081945 3.386904 6.508278 7.819342 2.730243 4.333258 5.269522 5.747229 6.590443 6.767856 7.068752 6.888728 5.983311 0.000000 3.267545 3.969482 2.534114 6.000146 2.481743 5.897578 3.579597 4.591807 5.283197 2.544957 5.822681 5.041588 3.444744 6.661001 6.319537 3.837950 2.131861 2.154623 3.385982 1.082146 6.277390 7.044062 2.721111 5.727382 6.544642 4.392046 5.434367 7.594926 7.036998 7.083363 6.251540 4.294634 0.000000 7.999139 7.633380 7.238580 5.866083 4.573954 5.461168 2.441077 2.824010 5.192636 3.462521 2.866041 3.203032 3.466763 2.179714 4.413888 4.529845 3.797030 5.686513 5.501436 4.948180 1.091413 5.331170 7.045653 3.162770 3.874877 3.826718 2.613950 3.079311 2.534355 4.348837 5.111992 6.374409 5.475413 0.000000 9.572811 8.986929 8.787639 6.611907 6.314893 6.328096 4.166450 4.089379 6.131048 5.225285 3.507387 4.442747 4.935320 2.171611 5.281627 5.796272 5.492032 7.213790 6.839329 6.622378 1.093958 6.167026 8.559663 3.741629 4.317249 5.274565 3.766578 2.494868 2.506883 4.857696 6.050587 7.578215 7.195066 1.767691 0.000000 8.213533 7.401999 7.423382 5.163454 5.897932 5.316112 3.897203 3.427758 4.842526 4.697998 2.808773 4.330572 3.902776 2.175147 5.329904 4.466839 4.551076 5.839692 5.373770 5.492807 1.095457 6.511905 7.123758 2.552639 3.777729 5.073362 4.024923 2.523575 3.080183 5.041123 5.832831 6.022181 6.177075 1.766527 1.768551 0.000000 9.601198 10.338814 10.180982 7.587294 6.404080 5.528015 6.047766 4.660660 6.473491 6.073753 5.087053 3.475457 5.639022 5.360241 2.173192 6.536722 6.236991 8.125088 7.725236 7.433986 6.448570 1.093542 9.492431 6.125139 4.665246 3.700013 3.777682 5.924728 4.560850 2.486237 2.516347 8.457201 8.006275 6.246553 6.916592 7.301538 0.000000 9.493632 10.131619 9.702205 7.766958 5.445718 5.943204 4.827532 4.172296 6.637913 5.099928 4.715582 2.774910 5.227209 4.632388 2.179713 6.400613 5.613920 7.809618 7.586930 6.905762 5.404935 1.094960 9.213179 5.786174 4.658632 3.037875 2.584540 5.370841 3.721157 2.522609 3.084099 8.460392 7.362269 5.049644 5.749788 6.369099 1.767589 0.000000 8.391469 9.328672 8.892471 7.405800 4.846160 5.460999 4.904801 4.132423 6.198511 4.736646 5.038098 2.785020 4.832748 5.453770 2.181313 5.886779 5.068169 7.039572 6.910842 6.179377 6.233394 1.094879 8.334774 6.007649 4.922743 2.500296 3.148858 6.270894 4.781254 3.074831 2.525443 7.759659 6.596771 5.752381 6.815680 7.041612 1.768149 1.769419 0.000000 C13H16F3N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4554,-.3086,-1.3389;-4.5981,.9193,.4474;-4.4605,-1.2479,.6184;-.4582,3.5377,.1422;-.0392,-3.3972,-.3216;.9073,2.6363,-1.2766;1.2013,-2.4505,1.1787;1.7265,.1961,.0764;.0396,2.5619,-.4136;.3368,-2.4148,.3121;2.3895,1.3219,.7629;2.5923,-.755,-.6443;.3717,.1,.0169;3.4698,.8707,1.7519;3.5079,-.0615,-1.66;-.4905,1.2334,-.0791;-.3427,-1.1362,.0539;-2.4997,-.0767,-.0105;-1.8743,1.1628,-.0475;-1.7237,-1.2299,.0064;2.9355,.0262,2.9081;4.3011,-1.0939,-2.4631;-3.9932,-.1764,-.0641;1.6302,1.8673,1.3261;2.8164,2.0127,.0316;1.9582,-1.4494,-1.1953;3.1796,-1.3448,.0652;3.9239,1.7894,2.1391;4.2678,.3371,1.2275;4.2009,.6124,-1.1497;2.8958,.5526,-2.3283;-2.4507,2.0758,-.116;-2.1858,-2.2075,.0467;2.5065,-.9127,2.5537;3.7356,-.2136,3.6146;2.155,.564,3.4573;4.9628,-.6017,-3.1812;4.9219,-1.7137,-1.8078;3.6362,-1.7599,-3.0226; 0.3630173 0.1709320 0.1445077 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= 602 RedAO= T EigKep= 2.39D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 5.75D-07 NBFU= 598 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= 622 622 622 622 622 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1269.92449375334 -1269.92449375336 -0.000000000019 -1269.92449375 2 1.265332664168e+03 -7.248425475779e+03 2.577326716425e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323827724 LenY= 11323436474 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 2.4969 496.55 0.0642 0.000 87 88 0.70460 -1269.83273345 2 Singlet-A 2.7353 453.27 0.0237 0.000 87 89 0.70304 3 Singlet-A 3.7965 326.57 0.0207 0.000 83 88 -0.10698 83 89 0.10698 84 88 0.24652 84 89 -0.17156 85 88 0.26245 85 89 -0.18647 86 88 -0.32753 86 89 0.35372 4 Singlet-A 3.8089 325.51 0.0188 0.000 82 89 0.10041 83 88 0.13184 83 89 0.10514 84 88 0.16838 84 89 0.20567 85 88 0.18372 85 89 0.22434 86 88 0.37955 86 89 0.32574 5 Singlet-A 4.3330 286.14 0.0021 0.000 76 89 0.10521 77 89 0.11848 78 88 0.10889 81 88 -0.19557 83 89 0.13224 85 88 0.44449 86 89 -0.30933 87 91 0.23859 6 Singlet-A 4.4301 279.87 0.0306 0.000 76 88 0.12179 77 88 0.15664 78 89 0.15208 80 89 0.13055 81 89 -0.18628 83 88 0.17250 85 89 0.34761 86 88 -0.26738 87 90 -0.33901 7 Singlet-A 4.4598 278.00 0.0012 0.000 77 89 -0.13174 81 88 0.12695 84 88 0.16837 85 88 -0.14172 87 91 0.62524 8 Singlet-A 4.5254 273.97 0.1432 0.000 77 88 0.29255 78 89 0.13529 80 89 0.10756 81 89 -0.19533 84 89 -0.24724 85 89 0.10434 87 90 0.47669 9 Singlet-A 4.6039 269.30 0.0405 0.000 77 89 0.29461 78 88 0.18494 80 88 0.13834 81 88 -0.24082 84 88 -0.26637 85 88 -0.20567 86 89 0.34966 87 91 0.15666 10 Singlet-A 4.6980 263.91 0.2363 0.000 77 88 0.19506 81 89 -0.14051 84 89 -0.23356 85 89 -0.30641 86 88 0.36951 87 90 -0.34299 PT14159S 2023-02-25T04:05:30.000 -24.72818 -24.72733 -24.72240 -19.18364 -19.18308 -19.18296 -19.18200 -14.57709 -14.57613 -14.36214 -10.44655 -10.28061 -10.26075 -10.25988 -10.23003 -10.22999 -10.22545 -10.20932 -10.20869 -10.16838 -10.16771 -10.15653 -10.15162 -1.33150 -1.26078 -1.25944 -1.24620 -1.23983 -1.08549 -1.08420 -0.98540 -0.91677 -0.85818 -0.83708 -0.79254 -0.78461 -0.74622 -0.72974 -0.72879 -0.70503 -0.67502 -0.64376 -0.62453 -0.61481 -0.61017 -0.60181 -0.59894 -0.58899 -0.56995 -0.56934 -0.55152 -0.54898 -0.54711 -0.54074 -0.53188 -0.50877 -0.49886 -0.49049 -0.48689 -0.47823 -0.45944 -0.45495 -0.45193 -0.44714 -0.43552 -0.42972 -0.42374 -0.42174 -0.41394 -0.40991 -0.39642 -0.38761 -0.37225 -0.35983 -0.35469 -0.35165 -0.34869 -0.34309 -0.34132 -0.34021 -0.33853 -0.33463 -0.33103 -0.32652 -0.31174 -0.29831 -0.23600 -0.11586 -0.10933 -0.04952 -0.04247 0.00343 0.01351 0.01981 0.02228 0.02705 0.03573 0.03926 0.03968 0.04706 0.04787 0.05641 0.05991 0.06404 0.06995 0.07057 0.08098 0.08250 0.08503 0.08654 0.08672 0.09277 0.09637 0.10429 0.10644 0.10951 0.11145 0.11591 0.11825 0.12308 0.12689 0.12849 0.13014 0.13588 0.13974 0.14398 0.14854 0.14984 0.15472 0.15514 0.15828 0.16325 0.16693 0.16855 0.17284 0.17572 0.17701 0.18406 0.18798 0.18995 0.19258 0.19507 0.19697 0.20217 0.20439 0.20812 0.20931 0.21112 0.21453 0.21781 0.22352 0.22459 0.22692 0.22948 0.23653 0.23764 0.24006 0.24358 0.24574 0.24589 0.25231 0.25509 0.25908 0.26093 0.26558 0.26921 0.27247 0.27506 0.27889 0.28215 0.28395 0.28886 0.29521 0.29667 0.29931 0.30306 0.31186 0.31561 0.31940 0.32042 0.32631 0.33000 0.33336 0.33742 0.34060 0.34370 0.34734 0.35121 0.35340 0.35691 0.36208 0.36634 0.37051 0.37584 0.37855 0.38186 0.38607 0.39113 0.39432 0.39848 0.40200 0.40791 0.41175 0.41327 0.42257 0.42462 0.43571 0.44188 0.44358 0.44680 0.44846 0.45124 0.45923 0.46194 0.47227 0.47715 0.48225 0.48752 0.49267 0.49711 0.50475 0.51052 0.51668 0.52185 0.52723 0.53724 0.55622 0.56491 0.57357 0.57815 0.58796 0.59550 0.60005 0.61058 0.61961 0.62256 0.62984 0.63586 0.63961 0.64645 0.64879 0.66391 0.66732 0.67414 0.67699 0.68199 0.68608 0.69052 0.69256 0.70505 0.70934 0.71217 0.71655 0.72492 0.72902 0.74187 0.74594 0.74909 0.75176 0.75659 0.76596 0.76936 0.77454 0.78346 0.78897 0.79734 0.80177 0.80899 0.83824 0.85478 0.86359 0.87320 0.87687 0.88389 0.89403 0.90187 0.90771 0.92240 0.92891 0.93938 0.94856 0.95941 0.96835 0.97946 0.98251 0.99204 1.00629 1.01351 1.01677 1.02735 1.04539 1.05356 1.06194 1.06859 1.07335 1.08616 1.08882 1.10010 1.11285 1.12439 1.14559 1.15932 1.17286 1.17918 1.18285 1.19526 1.19878 1.20698 1.21502 1.22015 1.23375 1.24331 1.24943 1.25616 1.27846 1.28335 1.29995 1.31293 1.33977 1.35200 1.35792 1.37218 1.38038 1.38829 1.40080 1.41093 1.41903 1.42378 1.43419 1.43439 1.44513 1.45116 1.45750 1.46909 1.48050 1.48440 1.48954 1.49621 1.50394 1.51346 1.52360 1.53509 1.54230 1.54727 1.55736 1.56173 1.57086 1.57164 1.58071 1.58619 1.59452 1.59530 1.60701 1.61694 1.62588 1.62925 1.63863 1.64177 1.65537 1.65715 1.66487 1.67165 1.68481 1.69070 1.69529 1.70129 1.72311 1.72514 1.73537 1.74632 1.75310 1.75802 1.76351 1.78527 1.78810 1.79228 1.80002 1.80836 1.81168 1.81768 1.82644 1.83468 1.84613 1.85510 1.87217 1.87929 1.89593 1.90481 1.91600 1.92768 1.94154 1.94869 1.97922 1.98734 1.99754 2.01228 2.03648 2.04752 2.06416 2.06634 2.07787 2.09431 2.11151 2.12529 2.13598 2.14035 2.15190 2.16473 2.16776 2.17971 2.18957 2.21005 2.21495 2.22614 2.23704 2.25467 2.27211 2.29282 2.29759 2.31647 2.32241 2.34044 2.36058 2.36411 2.37340 2.38402 2.39248 2.42950 2.43331 2.45248 2.46272 2.47923 2.48859 2.52492 2.52630 2.53615 2.54069 2.55136 2.56330 2.57502 2.58401 2.58581 2.59660 2.61011 2.62556 2.64385 2.65696 2.66788 2.67887 2.68300 2.68786 2.71127 2.71810 2.72535 2.73413 2.74849 2.74920 2.75501 2.76230 2.78218 2.78778 2.79349 2.80187 2.81331 2.82237 2.82489 2.83024 2.84827 2.85816 2.86354 2.87113 2.87843 2.88563 2.90548 2.91535 2.91946 2.93335 2.95059 2.95882 2.97700 2.98813 3.00328 3.02207 3.03308 3.07695 3.09339 3.10739 3.14464 3.15958 3.16123 3.18634 3.20703 3.23642 3.26854 3.29907 3.31830 3.33654 3.35770 3.37885 3.38993 3.40171 3.43627 3.45919 3.53390 3.54248 3.55467 3.55626 3.60137 3.61312 3.69092 3.70630 3.72973 3.73919 3.74597 3.75295 3.75710 3.76465 3.77053 3.77841 3.78853 3.80191 3.81418 3.81964 3.82161 3.83617 3.84293 3.85284 3.88424 3.90466 3.91640 3.91947 3.93086 3.94923 3.95626 4.09115 4.09747 4.11856 4.13054 4.15513 4.15983 4.17517 4.19289 4.29349 4.32141 4.52247 4.52567 4.65068 4.71960 4.73560 4.80657 4.85910 4.90084 4.92383 5.04549 5.06116 5.07091 5.08888 5.09086 5.10527 5.11490 5.20894 5.21985 5.68167 5.71518 6.23465 6.24164 6.32153 6.34207 6.36130 6.37870 6.38778 6.40146 6.46451 6.71997 6.73050 23.48204 23.60002 23.86230 23.86928 23.87917 23.92479 23.93852 23.96811 23.97405 23.99009 24.02309 24.05413 24.13579 35.37100 35.40133 35.62291 49.87606 49.88241 49.97071 49.97355 66.74608 66.75544 66.80872 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F F F O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.080699 -0.124172 -0.117554 -0.016671 -0.025182 -0.017128 0.010003 0.701038 -0.192119 -0.203878 -0.327100 -0.626963 0.143422 -0.470681 -0.015925 -0.011189 0.033692 -1.049683 -0.290982 -0.359385 -0.469557 -0.684148 1.379260 0.213500 0.201794 0.213775 0.210262 0.165021 0.168329 0.157473 0.166845 0.206506 0.205903 0.154299 0.153022 0.146140 0.155690 0.149293 0.147752 -0.00000 3.7281 0.3340 0.3391 3.7583 -133.3574 -162.7207 -137.0866 2.3760 -0.7484 5.3001 11.0308 -18.3325 7.3016 2.3760 -0.7484 5.3001 50.8741 -10.3856 -2.3726 -37.0361 10.3911 0.6386 -13.3911 2.0375 5.0456 18.9509 -6143.1633 -2797.0640 -1312.7068 9.4018 -1.8749 53.0328 4.1857 -3.2950 1.0933 -1362.9064 -1210.1278 -626.6218 6.4997 18.7728 10.1401 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-02-25T00:00:00.000 0 Electronic spectrum trifluralin CONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1269.9244938 RMSD=9.063e-09 PG=C01 [X(C13H16F3N3O4)] 0 -4.3159626516 0.0140361882 1.3657452532 0 -4.4057356576 -1.126621643 -0.480809639 0 -4.3794372604 1.0507185933 -0.5407048897 0 -0.1364056507 -3.5423713325 -0.3221589499 0 -0.0681212507 3.3721519923 0.4957865739 0 1.1892107789 -2.646103026 1.1372071132 0 1.2107599937 2.5678900551 -1.0546577391 0 1.8758555974 -0.1012627718 -0.09108181 0 0.3141461783 -2.5721229814 0.2815741899 0 0.3538435998 2.4438289974 -0.1885393416 0 2.5914852568 -1.155202933 -0.8363621582 0 2.6960501592 0.8547143743 0.6749733634 0 0.5182244018 -0.0776288268 -0.0229184646 0 3.6420156206 -0.5994023944 -1.8039291508 0 3.6512666361 0.1578484877 1.6511194041 0 -0.2846479384 -1.257018891 0.0172505107 0 -0.2583256573 1.1206845289 0.0056297811 0 -2.3582022583 -0.0495105833 0.0217139923 0 -1.6704261578 -1.2556561302 -0.0067404245 0 -1.6419833527 1.1411649166 0.0618269003 0 3.0591821298 0.2746258213 -2.9137877398 0 4.3952817043 1.1870105436 2.5038982204 0 -3.8545177399 -0.0290886264 0.0845659899 0 1.8578559571 -1.7091060951 -1.4246202283 0 3.0569087955 -1.8597381637 -0.1427336401 0 2.030476841 1.4867780831 1.2626897052 0 3.2487223059 1.5092392646 -0.0049125265 0 4.1401828446 -1.4727458247 -2.2391045005 0 4.4147425247 -0.0532814066 -1.2551665432 0 4.3748941327 -0.4527750986 1.1050050834 0 3.0748896411 -0.5199844633 2.2887841842 0 -2.1992528368 -2.1992705341 0.0164654245 0 -2.1534481993 2.0947464033 0.0730622009 0 2.5849451147 1.1710685654 -2.510461022 0 3.8421795593 0.5907973846 -3.6092691162 0 2.3040224772 -0.2735226717 -3.487627942 0 5.0850664572 0.6932086885 3.1939645312 0 4.9802143524 1.8704046215 1.8795872549 0 3.7004937096 1.7887699794 3.0988066745 Gaussian 16 25-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C13H16F3N3O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.316,.014,1.3657;-4.4057,-1.1266,-.4808;-4.3794,1.0507,-.5407;-.1364,-3.5424,-.3222;-.0681,3.3722,.4958;1.1892,-2.6461,1.1372;1.2108,2.5679,-1.0547;1.8759,-.1013,-.0911;.3141,-2.5721,.2816;.3538,2.4438,-.1885;2.5915,-1.1552,-.8364;2.6961,.8547,.675;.5182,-.0776,-.0229;3.642,-.5994,-1.8039;3.6513,.1578,1.6511;-.2846,-1.257,.0173;-.2583,1.1207,.0056;-2.3582,-.0495,.0217;-1.6704,-1.2557,-.0067;-1.642,1.1412,.0618;3.0592,.2746,-2.9138;4.3953,1.187,2.5039;-3.8545,-.0291,.0846;1.8579,-1.7091,-1.4246;3.0569,-1.8597,-.1427;2.0305,1.4868,1.2627;3.2487,1.5092,-.0049;4.1402,-1.4727,-2.2391;4.4147,-.0533,-1.2552;4.3749,-.4528,1.105;3.0749,-.52,2.2888;-2.1993,-2.1993,.0165;-2.1534,2.0947,.0731;2.5849,1.1711,-2.5105;3.8422,.5908,-3.6093;2.304,-.2735,-3.4876;5.0851,.6932,3.194;4.9802,1.8704,1.8796;3.7005,1.7888,3.0988; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/trifluralin/gaussian/octan #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 trifluralin CONF4 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 19 19 19 16 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1179 A 1041 A 1041 1510 1179 87 87 2135.8818201480 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0475310778 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.172309 0.000000 2.171012 2.178323 0.000000 5.741581 4.907973 6.256801 0.000000 5.484335 6.325156 5.005079 6.963069 0.000000 6.118456 6.019155 6.891424 2.165711 6.181561 0.000000 6.551731 6.747128 5.815175 6.299738 2.164775 5.656011 0.000000 6.361938 6.376648 6.376356 3.992971 4.023440 2.907987 2.914654 0.000000 5.413091 4.994796 5.985888 1.228362 5.960404 1.226099 5.386016 2.946686 0.000000 5.488787 5.957108 4.946587 6.007728 1.228063 5.325678 1.224687 2.967071 5.038091 0.000000 7.343653 7.006307 7.317600 3.661197 5.417109 2.843261 3.976868 1.475926 2.905808 4.287161 0.000000 7.095930 7.463035 7.181839 5.324607 3.743026 3.839264 2.851786 1.474263 4.191831 2.959201 2.516910 0.000000 5.030522 5.055238 5.052560 3.538718 3.537491 2.897097 2.922817 1.359547 2.521282 2.532232 2.474119 2.469664 0.000000 8.587931 8.172815 8.286274 5.013300 5.901445 4.342294 4.062530 2.510241 4.394959 4.762648 1.532552 3.025601 3.633499 0.000000 7.973635 8.432691 8.372187 5.650833 5.049791 3.766692 4.368707 2.500897 4.523801 4.413961 3.005795 1.533272 3.560029 3.537072 0.000000 4.436836 4.153123 4.733314 2.315170 4.658874 2.314329 4.244427 2.452608 1.468986 3.761156 3.001860 3.711681 1.427298 4.378109 4.490301 0.000000 4.420294 4.742153 4.157756 4.676152 2.312042 4.191004 2.318798 2.461146 3.747092 1.470770 3.742998 3.040904 1.428216 4.630968 4.349667 2.377878 0.000000 2.375560 2.367507 2.369010 4.153878 4.144513 4.535500 4.554871 4.235876 3.684094 3.690006 5.143759 5.175890 2.876910 6.295869 6.229902 2.399526 2.403975 0.000000 3.239552 2.779084 3.597669 2.771601 4.923060 3.379272 4.900905 3.730396 2.398903 4.221008 4.343069 4.897399 2.485599 5.646467 5.750383 1.385987 2.764268 1.388752 0.000000 3.181319 3.616025 2.804439 4.934544 2.764537 4.849278 3.379383 3.733925 4.202766 2.396444 4.899215 4.390505 2.481761 5.867816 5.613489 2.756017 1.384950 1.390067 2.397970 0.000000 8.530831 7.975454 7.846458 5.612289 5.567755 5.332730 3.483115 3.083703 5.084244 4.410360 2.564926 3.653433 3.864929 1.528204 4.604626 4.702991 4.499408 6.170113 5.758635 5.630820 0.000000 8.863241 9.577018 9.288911 7.133712 5.359974 5.180685 4.971049 3.839411 5.977079 5.016177 4.460604 2.518487 4.797467 4.723987 1.529694 5.835961 5.282216 7.300669 7.004480 6.512633 5.654107 0.000000 1.362429 1.352061 1.353694 5.131563 5.106304 5.778929 5.805098 5.733519 4.887084 4.888784 6.608116 6.636236 4.374332 7.751754 7.669800 3.775754 3.776348 1.497774 2.506603 2.503062 7.541990 8.682814 0.000000 6.990808 6.361026 6.877628 2.924613 5.763379 2.808560 4.341463 2.088973 2.457425 4.586591 1.091361 3.418192 2.533989 2.135075 4.020201 2.621774 3.812028 4.756184 3.829461 4.752099 2.756084 5.500843 6.142582 0.000000 7.755371 7.506185 7.995523 3.613960 6.127495 2.396855 4.883008 2.118913 2.865358 5.082258 1.092753 2.857817 3.104060 2.165725 2.764385 3.399245 4.460461 5.712039 4.767715 5.579144 3.497750 4.251891 7.153374 1.761718 0.000000 6.515895 7.162016 6.673034 5.700831 2.923506 4.219500 2.685300 2.092481 4.514760 2.415183 3.420645 1.089910 2.527264 4.043928 2.131640 3.799914 2.636824 4.812557 4.777979 3.879238 4.468838 2.687520 6.190233 4.179128 3.771995 0.000000 7.831909 8.109560 7.660688 6.089212 3.837003 4.776285 2.525074 2.117996 5.035010 3.047540 2.867494 1.093661 3.158179 2.799555 2.175027 4.487469 3.528523 5.819623 5.642931 4.904991 3.165715 2.777150 7.268458 3.782569 3.377247 1.758250 0.000000 9.311920 8.731788 9.046345 5.123206 6.975850 4.635136 5.129442 3.409127 4.711795 5.820717 2.113524 3.999305 4.469498 1.095572 4.246377 4.971600 5.577776 7.026088 6.228463 6.749834 2.162653 5.443846 8.449783 2.434803 2.391237 5.046999 3.831260 0.000000 9.115861 8.919222 8.891955 5.810095 5.907241 4.780191 4.144424 2.793446 5.051834 4.885095 2.171151 2.739306 4.086794 1.093844 3.012303 5.015207 4.980499 6.892258 6.327207 6.312298 2.167047 3.958443 8.377120 3.050924 2.518830 3.794220 2.316076 1.748827 0.000000 8.707289 8.948091 9.033669 5.651038 5.894201 3.867855 4.878556 2.792737 4.653960 5.121759 2.728160 2.170938 4.035697 3.003416 1.093041 4.851943 5.015090 6.831598 6.198911 6.311234 4.290793 2.155508 8.303254 3.783233 2.296406 3.046805 2.519857 3.504069 2.394075 0.000000 7.467388 7.999901 8.126506 5.124867 5.314328 3.066316 4.918186 2.697549 3.982696 4.724978 3.225480 2.153532 3.475081 4.132583 1.094662 4.121842 4.360609 5.905882 5.322468 5.474271 5.262928 2.168765 7.288089 4.084673 2.776246 2.484102 3.067411 4.748092 3.817408 1.759506 0.000000 3.346602 2.503283 3.952983 2.484738 5.984331 3.596861 5.958298 4.584726 2.554697 5.302707 4.976803 5.807275 3.447839 6.324068 6.515879 2.133905 3.845701 2.155635 1.081945 3.386904 6.508278 7.819342 2.730243 4.333258 5.269522 5.747229 6.590443 6.767856 7.068752 6.888728 5.983311 0.000000 3.267545 3.969482 2.534114 6.000146 2.481743 5.897578 3.579597 4.591807 5.283197 2.544957 5.822681 5.041588 3.444744 6.661001 6.319537 3.837950 2.131861 2.154623 3.385982 1.082146 6.277390 7.044062 2.721111 5.727382 6.544642 4.392046 5.434367 7.594926 7.036998 7.083363 6.251540 4.294634 0.000000 7.999139 7.633380 7.238580 5.866083 4.573954 5.461168 2.441077 2.824010 5.192636 3.462521 2.866041 3.203032 3.466763 2.179714 4.413888 4.529845 3.797030 5.686513 5.501436 4.948180 1.091413 5.331170 7.045653 3.162770 3.874877 3.826718 2.613950 3.079311 2.534355 4.348837 5.111992 6.374409 5.475413 0.000000 9.572811 8.986929 8.787639 6.611907 6.314893 6.328096 4.166450 4.089379 6.131048 5.225285 3.507387 4.442747 4.935320 2.171611 5.281627 5.796272 5.492032 7.213790 6.839329 6.622378 1.093958 6.167026 8.559663 3.741629 4.317249 5.274565 3.766578 2.494868 2.506883 4.857696 6.050587 7.578215 7.195066 1.767691 0.000000 8.213533 7.401999 7.423382 5.163454 5.897932 5.316112 3.897203 3.427758 4.842526 4.697998 2.808773 4.330572 3.902776 2.175147 5.329904 4.466839 4.551076 5.839692 5.373770 5.492807 1.095457 6.511905 7.123758 2.552639 3.777729 5.073362 4.024923 2.523575 3.080183 5.041123 5.832831 6.022181 6.177075 1.766527 1.768551 0.000000 9.601198 10.338814 10.180982 7.587294 6.404080 5.528015 6.047766 4.660660 6.473491 6.073753 5.087053 3.475457 5.639022 5.360241 2.173192 6.536722 6.236991 8.125088 7.725236 7.433986 6.448570 1.093542 9.492431 6.125139 4.665246 3.700013 3.777682 5.924728 4.560850 2.486237 2.516347 8.457201 8.006275 6.246553 6.916592 7.301538 0.000000 9.493632 10.131619 9.702205 7.766958 5.445718 5.943204 4.827532 4.172296 6.637913 5.099928 4.715582 2.774910 5.227209 4.632388 2.179713 6.400613 5.613920 7.809618 7.586930 6.905762 5.404935 1.094960 9.213179 5.786174 4.658632 3.037875 2.584540 5.370841 3.721157 2.522609 3.084099 8.460392 7.362269 5.049644 5.749788 6.369099 1.767589 0.000000 8.391469 9.328672 8.892471 7.405800 4.846160 5.460999 4.904801 4.132423 6.198511 4.736646 5.038098 2.785020 4.832748 5.453770 2.181313 5.886779 5.068169 7.039572 6.910842 6.179377 6.233394 1.094879 8.334774 6.007649 4.922743 2.500296 3.148858 6.270894 4.781254 3.074831 2.525443 7.759659 6.596771 5.752381 6.815680 7.041612 1.768149 1.769419 0.000000 C13H16F3N3O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1520095999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;3;8;9;10;4;5;6;7;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.4554,-.3086,-1.3389;-4.5981,.9193,.4474;-4.4605,-1.2479,.6184;-.4582,3.5377,.1422;-.0392,-3.3972,-.3216;.9073,2.6363,-1.2766;1.2013,-2.4505,1.1787;1.7265,.1961,.0764;.0396,2.5619,-.4136;.3368,-2.4148,.3121;2.3895,1.3219,.7629;2.5923,-.755,-.6443;.3717,.1,.0169;3.4698,.8707,1.7519;3.5079,-.0615,-1.66;-.4905,1.2334,-.0791;-.3427,-1.1362,.0539;-2.4997,-.0767,-.0105;-1.8743,1.1628,-.0475;-1.7237,-1.2299,.0064;2.9355,.0262,2.9081;4.3011,-1.0939,-2.4631;-3.9932,-.1764,-.0641;1.6302,1.8673,1.3261;2.8164,2.0127,.0316;1.9582,-1.4494,-1.1953;3.1796,-1.3448,.0652;3.9239,1.7894,2.1391;4.2678,.3371,1.2275;4.2009,.6124,-1.1497;2.8958,.5526,-2.3283;-2.4507,2.0758,-.116;-2.1858,-2.2075,.0467;2.5065,-.9127,2.5537;3.7356,-.2136,3.6146;2.155,.564,3.4573;4.9628,-.6017,-3.1812;4.9219,-1.7137,-1.8078;3.6362,-1.7599,-3.0226; 0.3630173 0.1709320 0.1445077 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= 1041 RedAO= T EigKep= 1.80D-06 NBF= 1041 NBsUse= 1036 1.00D-06 EigRej= 4.53D-07 NBFU= 1036 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= 1162 1162 1162 1162 1162 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1269.92855294814 -1270.00687851931 -0.078325571169 -1270.00660199694 0.000276522367 -1270.00753120135 -0.000929204407 -1270.00757952657 -0.000048325220 -1270.00758382558 -0.000004299010 -1270.00758470747 -0.000000881891 -1270.00758472457 -0.000000017105 -1270.00758474844 -0.000000023870 -1270.00758474909 -0.000000000646 -1270.00758474931 -0.000000000222 -1270.00758474942 -0.000000000105 -1270.00758475 12 1.264888114522e+03 -7.248661496053e+03 2.577924195349e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321820612 LenY= 11320429392 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. PT15497.700S 2023-02-25T04:37:51.000 -24.72577 -24.72495 -24.72021 -19.18176 -19.18131 -19.18120 -19.18025 -14.57416 -14.57321 -14.36009 -10.44111 -10.27727 -10.25766 -10.25678 -10.22700 -10.22697 -10.22203 -10.20730 -10.20666 -10.16696 -10.16644 -10.15536 -10.15051 -1.32520 -1.25452 -1.25321 -1.24122 -1.23514 -1.07998 -1.07873 -0.98196 -0.91306 -0.85422 -0.83343 -0.79134 -0.78270 -0.74271 -0.72673 -0.72573 -0.70359 -0.67229 -0.64084 -0.62222 -0.61189 -0.60637 -0.59928 -0.59693 -0.58740 -0.56700 -0.56618 -0.54888 -0.54675 -0.54439 -0.53884 -0.52925 -0.50592 -0.49728 -0.48815 -0.48452 -0.47591 -0.45810 -0.45356 -0.45016 -0.44523 -0.43440 -0.42829 -0.42231 -0.41958 -0.41144 -0.40823 -0.39558 -0.38661 -0.37143 -0.35906 -0.35398 -0.35090 -0.34683 -0.34173 -0.34045 -0.33897 -0.33697 -0.33416 -0.33010 -0.32523 -0.31027 -0.29679 -0.23465 -0.11337 -0.10664 -0.04759 -0.04044 0.00216 0.01226 0.01877 0.02070 0.02624 0.03465 0.03800 0.03852 0.04562 0.04652 0.05517 0.05881 0.06273 0.06799 0.07191 0.07950 0.08109 0.08297 0.08464 0.08545 0.09195 0.09522 0.10262 0.10508 0.10651 0.10979 0.11485 0.11606 0.12089 0.12389 0.12616 0.12826 0.13364 0.13754 0.14164 0.14615 0.14684 0.15153 0.15314 0.15574 0.16043 0.16493 0.16586 0.16937 0.17178 0.17432 0.18011 0.18593 0.18687 0.18983 0.19151 0.19256 0.19737 0.20166 0.20395 0.20525 0.20566 0.20935 0.21357 0.21756 0.22014 0.22174 0.22468 0.22850 0.23121 0.23286 0.23502 0.23767 0.24073 0.24576 0.24820 0.25329 0.25434 0.25682 0.26248 0.26571 0.26750 0.27037 0.27422 0.27715 0.28090 0.28336 0.28579 0.29071 0.29321 0.29982 0.30088 0.30702 0.31071 0.31303 0.31881 0.32006 0.32367 0.32804 0.33128 0.33318 0.33884 0.34075 0.34127 0.34662 0.34854 0.34994 0.35653 0.35813 0.36164 0.36595 0.36764 0.37114 0.37275 0.37441 0.38108 0.38302 0.38929 0.39272 0.39432 0.39482 0.40105 0.40403 0.40925 0.41272 0.41635 0.42036 0.42626 0.42850 0.43242 0.43651 0.43826 0.44332 0.44652 0.45186 0.45263 0.45824 0.46033 0.46456 0.47291 0.47443 0.47809 0.48259 0.48615 0.48965 0.49294 0.49745 0.50046 0.50907 0.51194 0.51728 0.52150 0.52705 0.53226 0.53636 0.54599 0.55054 0.55464 0.56506 0.56689 0.57055 0.57704 0.58013 0.58632 0.59067 0.59765 0.60192 0.60389 0.60850 0.61168 0.61627 0.62128 0.62752 0.62789 0.63264 0.63786 0.64103 0.64630 0.64810 0.64834 0.65870 0.66255 0.66584 0.67241 0.67446 0.67940 0.68289 0.68946 0.69420 0.69881 0.69943 0.70061 0.70745 0.71728 0.71994 0.72267 0.72814 0.73193 0.73962 0.74343 0.74627 0.75178 0.75663 0.76140 0.76529 0.76833 0.77519 0.77627 0.78686 0.79439 0.79985 0.80484 0.80955 0.81239 0.82279 0.83012 0.83156 0.83778 0.84574 0.84679 0.85203 0.86138 0.87161 0.88138 0.88751 0.89212 0.89901 0.90832 0.91482 0.92431 0.92638 0.93027 0.94512 0.94834 0.95816 0.96403 0.96997 0.97389 0.98377 0.98773 0.99992 1.00523 1.00987 1.01456 1.01802 1.03275 1.03785 1.04798 1.05457 1.05878 1.06655 1.06881 1.07356 1.07888 1.08291 1.08469 1.09077 1.09470 1.09712 1.10287 1.10518 1.11072 1.11420 1.11637 1.12043 1.12571 1.13077 1.13497 1.14101 1.14502 1.15074 1.15607 1.16024 1.16182 1.16848 1.17762 1.18127 1.18437 1.18844 1.19557 1.19803 1.20203 1.20839 1.21378 1.21703 1.22671 1.22842 1.23393 1.23614 1.24022 1.24397 1.25103 1.25511 1.26148 1.26443 1.26903 1.27113 1.27819 1.28019 1.29427 1.29724 1.29991 1.30076 1.30441 1.31191 1.31418 1.32578 1.32615 1.33201 1.33588 1.34037 1.34464 1.35061 1.35247 1.35519 1.35820 1.36329 1.36543 1.37133 1.37940 1.38525 1.38738 1.38873 1.39505 1.40236 1.40667 1.41179 1.41745 1.42250 1.42478 1.43368 1.44194 1.44348 1.44938 1.45103 1.45697 1.46124 1.46217 1.47147 1.47974 1.48160 1.48349 1.48937 1.49587 1.50322 1.50991 1.51601 1.51798 1.52550 1.52836 1.53805 1.54476 1.55178 1.55562 1.56284 1.56505 1.56597 1.58392 1.58486 1.59569 1.60373 1.61463 1.61648 1.62397 1.62635 1.63312 1.63481 1.65299 1.65528 1.66456 1.66648 1.67391 1.67871 1.68389 1.69448 1.69974 1.70869 1.71390 1.71851 1.72924 1.73183 1.74528 1.75896 1.76173 1.77542 1.78146 1.78407 1.78575 1.79368 1.80346 1.81048 1.81502 1.82052 1.82394 1.83950 1.85541 1.86973 1.87296 1.87695 1.88662 1.90335 1.91598 1.92036 1.94045 1.94480 1.94883 1.95670 1.96482 1.97286 1.97960 1.98472 2.00375 2.01210 2.02091 2.02964 2.03512 2.04326 2.05377 2.07084 2.07366 2.08702 2.09152 2.10135 2.11973 2.13176 2.14256 2.14641 2.16335 2.17123 2.18114 2.18494 2.19118 2.19523 2.21639 2.23509 2.23684 2.24015 2.25248 2.26206 2.27333 2.29419 2.29874 2.30726 2.31732 2.32187 2.33150 2.34007 2.35365 2.36479 2.37073 2.37726 2.40346 2.40997 2.42640 2.43848 2.45841 2.46032 2.46813 2.47474 2.48845 2.51044 2.53021 2.55073 2.57586 2.58002 2.60069 2.60922 2.61484 2.62432 2.64381 2.65816 2.66740 2.68560 2.68938 2.69804 2.70797 2.71431 2.72935 2.74453 2.74764 2.76068 2.77877 2.79019 2.81001 2.82827 2.83445 2.85468 2.86431 2.86685 2.87903 2.88291 2.89228 2.91297 2.91855 2.92347 2.93200 2.93564 2.94037 2.95765 2.96417 2.96765 2.97535 2.98599 2.99448 3.00433 3.01507 3.02509 3.03019 3.03922 3.05637 3.05948 3.07365 3.08001 3.08837 3.09576 3.10930 3.11378 3.12853 3.14740 3.15026 3.15742 3.16728 3.17266 3.18575 3.18754 3.19078 3.19804 3.20604 3.21124 3.22032 3.23028 3.23569 3.24249 3.25115 3.25751 3.26097 3.26270 3.27385 3.27887 3.29195 3.29907 3.30666 3.31199 3.32140 3.32323 3.34192 3.34924 3.35547 3.36651 3.37195 3.37784 3.38230 3.38430 3.39581 3.40597 3.41984 3.42982 3.43696 3.44188 3.45028 3.45975 3.46613 3.48193 3.49318 3.50357 3.50696 3.51355 3.52315 3.52938 3.53948 3.54835 3.55235 3.56136 3.56342 3.57963 3.58561 3.60367 3.60797 3.61269 3.62728 3.63019 3.65350 3.65785 3.66381 3.67341 3.68321 3.68561 3.69700 3.71444 3.72233 3.73779 3.73939 3.77144 3.77178 3.78035 3.79080 3.80245 3.81976 3.82307 3.85412 3.87010 3.87515 3.88145 3.88910 3.91140 3.92999 3.94091 3.94317 3.95565 3.96765 3.97707 3.98416 3.99425 4.00611 4.01037 4.02874 4.04303 4.05777 4.07776 4.07963 4.10246 4.10590 4.11418 4.12662 4.14306 4.15558 4.16725 4.18573 4.19568 4.21913 4.22308 4.23538 4.24491 4.25699 4.28115 4.28341 4.28632 4.29471 4.30777 4.32203 4.32493 4.33205 4.33533 4.34348 4.36035 4.36453 4.37404 4.39394 4.40274 4.41051 4.41419 4.43882 4.44691 4.46932 4.47055 4.48459 4.49359 4.50042 4.51327 4.51892 4.52697 4.53850 4.54732 4.56401 4.56619 4.58412 4.59489 4.60737 4.61200 4.62926 4.63210 4.64293 4.65374 4.66041 4.66152 4.67147 4.68421 4.68790 4.69553 4.70006 4.70634 4.71084 4.71415 4.72719 4.73550 4.73934 4.74375 4.75133 4.76487 4.76844 4.77760 4.80326 4.80596 4.81899 4.82974 4.84356 4.85187 4.86619 4.88659 4.90843 4.91737 4.92328 4.92992 4.93705 4.94961 4.95778 4.96218 4.98414 5.00580 5.01819 5.02812 5.03664 5.04446 5.05809 5.07155 5.09044 5.09846 5.10224 5.11197 5.14423 5.15045 5.16240 5.17060 5.17568 5.18272 5.22609 5.25272 5.28212 5.31006 5.32725 5.37247 5.38455 5.39966 5.44688 5.45614 5.46433 5.49244 5.50476 5.50671 5.52422 5.53225 5.55662 5.58868 5.61387 5.61756 5.62022 5.64116 5.65243 5.66285 5.68873 5.71523 5.72875 5.75450 5.76879 5.79424 5.80616 5.81054 5.81980 5.83655 5.84398 5.85333 5.87127 5.89056 5.92793 5.94600 5.97601 6.02422 6.22089 6.23625 6.24765 6.32163 6.36431 6.38636 6.40415 6.43840 6.46948 6.47329 6.48601 6.51599 6.52061 6.52964 6.55229 6.58281 6.58774 6.59598 6.60626 6.62353 6.62571 6.66950 6.67992 6.71653 6.72810 6.73575 6.78101 6.82878 6.82992 6.84410 6.89293 6.91851 7.01570 7.04719 7.05483 7.10134 7.10999 7.13456 7.17898 7.18178 7.19029 7.20521 7.20741 7.24177 7.27091 7.28366 7.28896 7.30642 7.33833 7.34264 7.35682 7.35792 7.36881 7.38011 7.38793 7.41207 7.43641 7.44442 7.46771 7.49177 7.52539 7.54480 7.55573 7.56694 7.57512 7.60614 7.63834 7.66012 7.67091 7.68741 7.71946 7.72793 7.73679 7.76300 7.78902 7.81681 7.84692 7.84978 7.86041 7.92433 7.93306 7.95924 7.96601 7.97982 8.00004 8.01495 8.06793 8.07305 8.09722 8.10784 8.12135 8.14963 8.15708 8.19534 8.22383 8.30979 8.34060 8.35643 8.36687 8.42371 8.43368 8.46946 8.48211 8.58036 8.61624 8.64414 8.97275 9.09233 9.12239 9.31040 10.34990 10.35462 10.44650 10.45261 10.62419 10.72315 10.76115 10.76765 10.95523 11.15988 11.18423 11.20382 11.21241 11.34206 11.40216 14.31847 14.31956 14.32981 14.33635 14.36941 14.37614 14.38732 14.39267 14.58566 14.59478 14.59967 14.60096 14.67260 14.67512 14.86093 14.87165 14.98271 14.99293 15.43642 15.44967 19.28398 19.29317 19.31212 19.34206 19.34551 19.35177 19.36451 19.36939 19.39643 19.44753 19.45311 19.45619 19.61755 19.84113 19.85417 24.25829 24.26717 24.30484 24.43285 24.45798 24.46552 24.52246 24.55076 24.87272 25.02534 25.28385 25.41593 25.74407 36.13177 36.13948 36.16333 50.33949 50.34913 50.49960 50.51062 66.95930 67.02878 67.04673 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F F F O O O O N N N C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.459862 -0.521214 -0.508650 -0.455255 -0.452209 -0.422589 -0.371933 0.061862 0.026639 -0.039182 -0.157096 -0.477080 0.246494 -0.286766 0.023846 0.612637 0.587861 0.226673 -0.331007 -0.410254 -0.588170 -0.638892 1.602832 0.206316 0.159493 0.214955 0.173889 0.137238 0.174243 0.164540 0.160755 0.177806 0.176474 0.202275 0.144759 0.164536 0.150012 0.162825 0.161199 -0.00000 3.6420 0.3356 0.3387 3.6731 -132.4953 -161.6636 -136.2781 2.4048 -0.7052 5.2539 10.9837 -18.1846 7.2009 2.4048 -0.7052 5.2539 45.5958 -10.3106 -2.5717 -38.0830 10.3866 0.9555 -14.5186 2.0718 5.0396 18.0414 -6112.7047 -2774.5666 -1310.3315 10.5416 -0.5016 52.3819 6.0031 -1.5779 0.0424 -1356.2121 -1204.0536 -623.4980 5.2766 17.8533 11.0894 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA APULGAR 2023-02-25T00:00:00.000 0 Single Point trifluralinCONF4 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1270.0075847 RMSD=4.871e-09 Dipole=1.4369759,-0.0517144,-0.1439155 Quadrupole=8.2951108,-13.9970875,5.7019767,-0.6706914,0.2750081,2.9411617 PG=C01 [X(C13H16F3N3O4)] 0 -4.3159626516 0.0140361882 1.3657452532 0 -4.4057356576 -1.126621643 -0.480809639 0 -4.3794372604 1.0507185933 -0.5407048897 0 -0.1364056507 -3.5423713325 -0.3221589499 0 -0.0681212507 3.3721519923 0.4957865739 0 1.1892107789 -2.646103026 1.1372071132 0 1.2107599937 2.5678900551 -1.0546577391 0 1.8758555974 -0.1012627718 -0.09108181 0 0.3141461783 -2.5721229814 0.2815741899 0 0.3538435998 2.4438289974 -0.1885393416 0 2.5914852568 -1.155202933 -0.8363621582 0 2.6960501592 0.8547143743 0.6749733634 0 0.5182244018 -0.0776288268 -0.0229184646 0 3.6420156206 -0.5994023944 -1.8039291508 0 3.6512666361 0.1578484877 1.6511194041 0 -0.2846479384 -1.257018891 0.0172505107 0 -0.2583256573 1.1206845289 0.0056297811 0 -2.3582022583 -0.0495105833 0.0217139923 0 -1.6704261578 -1.2556561302 -0.0067404245 0 -1.6419833527 1.1411649166 0.0618269003 0 3.0591821298 0.2746258213 -2.9137877398 0 4.3952817043 1.1870105436 2.5038982204 0 -3.8545177399 -0.0290886264 0.0845659899 0 1.8578559571 -1.7091060951 -1.4246202283 0 3.0569087955 -1.8597381637 -0.1427336401 0 2.030476841 1.4867780831 1.2626897052 0 3.2487223059 1.5092392646 -0.0049125265 0 4.1401828446 -1.4727458247 -2.2391045005 0 4.4147425247 -0.0532814066 -1.2551665432 0 4.3748941327 -0.4527750986 1.1050050834 0 3.0748896411 -0.5199844633 2.2887841842 0 -2.1992528368 -2.1992705341 0.0164654245 0 -2.1534481993 2.0947464033 0.0730622009 0 2.5849451147 1.1710685654 -2.510461022 0 3.8421795593 0.5907973846 -3.6092691162 0 2.3040224772 -0.2735226717 -3.487627942 0 5.0850664572 0.6932086885 3.1939645312 0 4.9802143524 1.8704046215 1.8795872549 0 3.7004937096 1.7887699794 3.0988066745