Gaussian 16 GINC-ESTREMERA APULGAR Optimization trifluralin CONF6 water 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=Water) 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:-4.3574,-.0613,1.3306;-4.3685,-1.1166,-.5395;-4.4082,1.0335,-.5161;1.2093,-2.5388,1.1081;1.0865,2.6156,-1.0795;-.0408,-3.3941,-.3987;-.0702,3.3913,.5422;1.8268,.0197,-.0563;.3523,-2.4619,.2617;.2911,2.493,-.1802;2.528,-.8674,-.9779;2.6274,.9022,.7843;.4698,.0144,.0099;3.4393,-.1143,-1.9413;3.6324,.1414,1.642;-.2927,-1.1721,.0607;-.3172,1.1848,.0183;-2.3852,-.016,.0526;-1.6719,-1.2021,.0348;-1.6965,1.1846,.0804;4.0371,-1.0697,-2.9635;4.3768,1.0931,2.5658;-3.8805,-.0388,.0799;1.7872,-1.3983,-1.5786;3.112,-1.6215,-.4428;1.9607,1.4407,1.4601;3.1557,1.6499,.1861;4.2439,.3832,-1.3949;2.8671,.6659,-2.4482;4.3523,-.3833,1.0096;3.1096,-.6177,2.2279;-2.1817,-2.1561,.0602;-2.2264,2.1282,.0825;4.7104,-.5464,-3.6422;4.6099,-1.8632,-2.4805;3.2605,-1.5423,-3.5674;4.9008,1.8669,2.0018;3.6963,1.5912,3.2585;5.12,.5608,3.1594; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4798515/Gau-31357.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4798515/" chk=/home/apulgar/almacen/pesticidas/3_herbicides/trifluralin/gaussian/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization trifluralin CONF6 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 1.3388 1.3356 1.3354 1.207 1.2068 1.2082 1.208 1.4587 1.4583 1.3586 1.4561 1.4563 1.5251 1.0915 1.0937 1.5247 1.0914 1.0936 1.4113 1.4104 1.5215 1.0924 1.0923 1.5209 1.0924 1.0922 1.3798 1.3807 1.3842 1.3844 1.4956 1.0819 1.0822 1.0899 1.0913 1.0914 1.0915 1.0914 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 117.9282 120.5683 121.5035 124.4119 117.896 117.6381 124.5589 117.91 117.4857 112.7094 108.4975 111.5214 107.3476 109.2936 107.2342 112.592 108.6734 111.3264 107.4905 109.2944 107.2478 123.0018 123.6724 113.3214 110.4303 110.4322 109.4394 109.4302 110.0321 107.0156 110.6113 110.3891 109.4529 109.2481 110.0845 106.9866 120.6829 115.2216 123.8999 120.7679 115.0586 123.8869 119.144 120.158 120.6761 119.7503 119.3266 120.823 119.7525 119.2761 120.841 111.0769 111.4372 111.3532 107.4806 107.6294 107.6706 111.394 111.4691 111.0339 107.6816 107.4694 107.5976 106.8294 106.8389 111.9286 107.2543 111.6642 112.0041 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -57.0226 -175.763 66.3481 123.0575 4.3171 -113.5718 -56.9583 -175.9209 66.1788 122.9608 3.9982 -113.9021 45.5377 -133.6487 -134.3793 46.4343 44.3376 -130.7741 -138.217 46.6714 46.0063 -128.0772 -136.3309 49.5856 -174.445 64.3843 -53.1729 -55.0357 -176.2064 66.2364 60.9547 -60.216 -177.7733 -176.2326 62.7342 -54.7703 -56.5819 -177.615 64.8804 59.5026 -61.5306 -179.0351 10.005 -175.3242 -170.7323 3.9384 6.2005 179.742 -173.0565 0.4851 -178.566 -58.7528 61.4887 -56.8016 63.0115 -176.7469 60.5145 -179.6723 -59.4308 -58.4247 61.8805 -178.1659 63.283 -176.4119 -56.4582 -179.5133 -59.2081 60.7455 170.269 -6.1233 -4.6655 178.9422 169.7541 -6.1301 -4.1212 179.9947 0.751 177.0882 -177.561 -1.2238 3.4248 179.2433 -178.2722 -2.4538 89.54 -30.1784 -150.4935 -88.7458 151.5358 31.2207 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2133.9346634545 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= 2.50D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 5.66D-07 NBFU= 598 Berny optimization. local minimum Step number 16 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00142 0.00405 0.00439 0.00449 0.00487 0.00655 0.00885 0.00942 0.01297 0.01396 0.01686 0.01753 0.01849 0.02178 0.02290 0.02335 0.02370 0.02565 0.03006 0.03823 0.03834 0.04250 0.04481 0.04964 0.04969 0.05360 0.05574 0.05576 0.05584 0.05617 0.05622 0.05691 0.08025 0.08206 0.09556 0.09670 0.10640 0.10699 0.11005 0.11238 0.11955 0.12021 0.12889 0.12898 0.15954 0.15981 0.15993 0.16000 0.16000 0.16001 0.16018 0.16088 0.21530 0.21893 0.22163 0.22572 0.22896 0.23266 0.23830 0.24208 0.24844 0.24908 0.25003 0.25004 0.25013 0.25051 0.25240 0.26376 0.28522 0.28957 0.30159 0.30253 0.30595 0.31657 0.32663 0.33855 0.34267 0.34388 0.34419 0.34537 0.34558 0.34577 0.34639 0.34654 0.34662 0.34674 0.34741 0.34816 0.34835 0.35019 0.35272 0.35750 0.35994 0.37180 0.37581 0.40568 0.41409 0.45073 0.46131 0.47012 0.48083 0.51034 0.54880 0.56976 0.57826 0.61989 0.76949 0.87611 1.00205 1.01383 1.01561 -1.87303765e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 2.57502 2.55761 2.55570 2.31880 2.31897 2.32430 2.32465 2.78376 2.78377 2.56568 2.77338 2.77301 2.89526 2.06103 2.06622 2.89533 2.06081 2.06611 2.69657 2.69664 2.89082 2.06565 2.06812 2.89083 2.06561 2.06814 2.61826 2.61919 2.62651 2.62479 2.83001 2.04444 2.04422 2.06565 2.06848 2.06829 2.06848 2.06830 2.06566 2.04976 2.11714 2.11629 2.15715 2.06763 2.05701 2.15643 2.06862 2.05680 1.95945 1.88732 1.92993 1.88347 1.92457 1.87620 1.95916 1.88779 1.92980 1.88300 1.92529 1.87589 2.15440 2.15473 1.97405 1.92797 1.92416 1.90310 1.91007 1.92697 1.87079 1.92802 1.92423 1.90275 1.91053 1.92676 1.87076 2.11502 1.99822 2.16119 2.11521 1.99844 2.16063 2.08628 2.09575 2.10028 2.09054 2.08008 2.11050 2.09084 2.08097 2.10900 1.93393 1.93823 1.94139 1.88197 1.88358 1.88240 1.93835 1.94122 1.93401 1.88237 1.88198 1.88356 1.85221 1.85367 1.95971 1.87043 1.95854 1.96174 -0.95943 -3.03532 1.19804 2.18491 0.10902 -1.94080 -0.96299 -3.03842 1.19511 2.17586 0.10043 -1.94923 0.68607 -2.45455 -2.45267 0.68990 0.67305 -2.33198 -2.52315 0.75501 0.66254 -2.34131 -2.53248 0.74686 -3.07002 1.09990 -0.94945 -0.99188 -3.10514 1.12869 1.05270 -1.06057 -3.10991 -3.06747 1.10179 -0.94735 -0.98922 -3.10315 1.13090 1.05510 -1.05883 -3.10796 0.18298 -3.10831 -2.95950 0.03239 0.18564 -3.10688 -2.95507 0.03560 -3.13278 -1.04160 1.05509 -1.01116 1.08002 -3.10647 1.04402 3.13520 -1.05129 -1.04159 1.05504 -3.13292 1.08046 -3.10610 -1.01087 3.13575 -1.05081 1.04442 2.93706 -0.13620 -0.06386 -3.13712 2.92846 -0.13966 -0.07131 -3.13944 0.02664 3.09868 -3.07041 0.00164 0.03793 3.10485 3.13486 -0.08140 1.50539 -0.57928 -2.68898 -1.59130 2.60722 0.49752 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -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 -0.00000 0.00000 -0.00000 0.00000 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 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -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 0.00003 -0.00000 -0.00006 -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 0.00000 0.00002 -0.00001 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00003 -0.00002 -0.00001 0.00006 -0.00005 -0.00001 0.00004 -0.00000 -0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00003 0.00002 -0.00004 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00003 -0.00002 -0.00004 0.00003 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00008 -0.00006 -0.00005 -0.00005 -0.00003 -0.00001 0.00001 0.00005 0.00003 -0.00002 0.00001 -0.00000 -0.00001 0.00009 0.00003 0.00012 -0.00006 -0.00006 -0.00005 -0.00006 0.00004 0.00010 0.00004 0.00009 0.00002 0.00003 0.00002 0.00002 0.00003 0.00002 -0.00001 -0.00000 -0.00001 0.00002 0.00002 0.00002 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00001 0.00008 0.00009 -0.00001 -0.00000 -0.00005 -0.00010 0.00004 -0.00001 -0.00005 -0.00005 -0.00005 -0.00004 -0.00004 -0.00004 -0.00005 -0.00005 -0.00005 -0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00002 -0.00003 0.00001 -0.00003 0.00001 -0.00004 -0.00003 -0.00006 0.00002 -0.00001 0.00000 0.00004 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00004 0.00004 0.00003 0.00003 0.00002 0.00001 0.00000 -0.00000 0.00004 -0.00001 0.00001 -0.00003 0.00002 -0.00004 0.00002 0.00003 -0.00002 -0.00004 0.00009 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00004 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00005 -0.00003 0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00004 -0.00001 -0.00000 0.00001 0.00007 -0.00006 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00003 -0.00005 -0.00004 -0.00001 0.00004 -0.00002 -0.00002 0.00004 0.00005 -0.00004 -0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00002 -0.00000 -0.00002 0.00001 -0.00007 -0.00006 -0.00005 -0.00013 -0.00012 -0.00011 0.00004 0.00007 0.00005 0.00010 0.00014 0.00012 -0.00002 0.00002 -0.00009 -0.00005 -0.00042 -0.00038 -0.00044 -0.00041 0.00040 0.00048 0.00040 0.00048 0.00006 0.00005 0.00005 0.00007 0.00006 0.00005 0.00006 0.00005 0.00005 0.00007 0.00007 0.00006 0.00005 0.00005 0.00004 0.00006 0.00006 0.00005 0.00019 0.00016 0.00016 0.00012 -0.00010 -0.00018 -0.00006 -0.00015 0.00011 0.00011 0.00011 0.00013 0.00012 0.00012 0.00013 0.00012 0.00012 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 -0.00007 -0.00008 -0.00003 -0.00005 0.00000 -0.00005 0.00009 0.00004 -0.00004 -0.00002 -0.00004 -0.00002 0.00002 0.00007 0.00002 0.00006 -0.00048 -0.00046 -0.00044 -0.00048 -0.00045 -0.00044 2.57502 2.55765 2.55569 2.31880 2.31894 2.32432 2.32461 2.78378 2.78380 2.56566 2.77334 2.77310 2.89527 2.06102 2.06622 2.89532 2.06081 2.06610 2.69660 2.69664 2.89082 2.06565 2.06812 2.89083 2.06561 2.06814 2.61829 2.61914 2.62648 2.62483 2.83001 2.04445 2.04422 2.06565 2.06848 2.06829 2.06848 2.06830 2.06566 2.04972 2.11714 2.11632 2.15715 2.06763 2.05701 2.15650 2.06856 2.05679 1.95944 1.88733 1.92992 1.88346 1.92459 1.87620 1.95917 1.88778 1.92980 1.88297 1.92529 1.87591 2.15442 2.15472 1.97404 1.92796 1.92417 1.90309 1.91007 1.92696 1.87079 1.92801 1.92423 1.90276 1.91053 1.92676 1.87076 2.11503 1.99825 2.16114 2.11517 1.99843 2.16068 2.08626 2.09573 2.10033 2.09059 2.08004 2.11049 2.09083 2.08097 2.10901 1.93392 1.93823 1.94139 1.88196 1.88358 1.88239 1.93835 1.94122 1.93400 1.88237 1.88198 1.88356 1.85219 1.85369 1.95973 1.87043 1.95852 1.96175 -0.95949 -3.03537 1.19800 2.18478 0.10890 -1.94091 -0.96294 -3.03835 1.19517 2.17597 0.10056 -1.94911 0.68605 -2.45453 -2.45276 0.68985 0.67263 -2.33236 -2.52359 0.75461 0.66294 -2.34083 -2.53208 0.74734 -3.06996 1.09995 -0.94940 -0.99181 -3.10509 1.12875 1.05276 -1.06051 -3.10986 -3.06740 1.10186 -0.94729 -0.98918 -3.10310 1.13094 1.05515 -1.05877 -3.10791 0.18317 -3.10816 -2.95934 0.03251 0.18554 -3.10706 -2.95513 0.03545 -3.13267 -1.04150 1.05520 -1.01104 1.08014 -3.10635 1.04414 3.13532 -1.05117 -1.04157 1.05506 -3.13290 1.08048 -3.10608 -1.01086 3.13577 -1.05079 1.04444 2.93699 -0.13629 -0.06389 -3.13717 2.92847 -0.13971 -0.07122 -3.13940 0.02659 3.09866 -3.07045 0.00161 0.03795 3.10492 3.13487 -0.08134 1.50491 -0.57973 -2.68942 -1.59178 2.60677 0.49708 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.001792 0.000277 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.219877e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 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 1.3626 1.3534 1.3524 1.2271 1.2271 1.23 1.2302 1.4731 1.4731 1.3577 1.4676 1.4674 1.5321 1.0906 1.0934 1.5321 1.0905 1.0933 1.427 1.427 1.5298 1.0931 1.0944 1.5298 1.0931 1.0944 1.3855 1.386 1.3899 1.389 1.4976 1.0819 1.0818 1.0931 1.0946 1.0945 1.0946 1.0945 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 117.4424 121.3032 121.2542 123.5959 118.4666 117.8578 123.5544 118.5234 117.8459 112.268 108.1352 110.5769 107.9151 110.2696 107.4984 112.2519 108.1622 110.5692 107.8877 110.3107 107.4806 123.4381 123.457 113.1049 110.4643 110.246 109.0395 109.4388 110.4071 107.1886 110.4677 110.25 109.0195 109.4653 110.3951 107.1864 121.1818 114.4897 123.827 121.1929 114.502 123.7952 119.5353 120.0778 120.3374 119.7792 119.1798 120.9228 119.7961 119.2305 120.837 110.8058 111.0524 111.2336 107.8287 107.9212 107.8533 111.059 111.2236 110.8105 107.8517 107.8297 107.9202 106.1236 106.2077 112.2828 107.1677 112.2163 112.3997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -54.971 -173.9108 68.6428 125.1863 6.2466 -111.1998 -55.175 -174.0887 68.4749 124.6677 5.7541 -111.6824 39.3089 -140.6351 -140.5277 39.5282 38.5627 -133.6126 -144.5656 43.2591 37.9605 -134.1471 -145.1005 42.7918 -175.8994 63.0194 -54.3995 -56.8304 -177.9116 64.6694 60.3152 -60.766 -178.1849 -175.7531 63.1278 -54.2789 -56.6783 -177.7974 64.7958 60.4526 -60.6665 -178.0732 10.4839 -178.0932 -169.5668 1.8561 10.6363 -178.011 -169.313 2.0397 -179.4953 -59.6794 60.4524 -57.9355 61.8804 -177.9877 59.8178 179.6337 -60.2344 -59.6784 60.4492 -179.5032 61.9059 -177.9664 -57.9188 179.6653 -60.207 59.8406 168.2812 -7.8037 -3.659 -179.7439 167.7886 -8.0021 -4.0858 -179.8765 1.5261 177.5414 -175.9216 0.0937 2.1732 177.895 179.6141 -4.6641 86.2524 -33.1903 -154.0673 -91.1746 149.3827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0460564174 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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6.936490 6.049810 7.080184 6.314287 4.295206 0.000000 10.481169 9.810017 10.055206 6.041373 5.605033 6.481607 7.678793 4.655483 6.108586 6.548465 3.472526 5.089625 5.671324 2.173228 5.359444 6.269039 6.586453 8.153114 7.465569 7.769528 1.093095 6.353143 9.551651 3.707961 3.764207 6.127035 4.673510 2.488968 2.516075 4.556336 6.000080 8.037406 8.509511 0.000000 9.981886 9.418130 9.919996 4.789029 5.984216 5.435928 7.830966 4.161928 5.076727 6.680300 2.769157 4.704295 5.227046 2.177448 4.607937 5.594479 6.413648 7.784681 6.877974 7.585360 1.094590 5.776745 9.202081 3.048621 2.565705 5.774573 4.650392 2.518462 3.082559 3.695914 4.998564 7.326315 8.467495 1.767950 0.000000 9.327181 8.454067 8.986268 4.960668 5.511451 4.957322 7.458176 4.127521 4.807042 6.242658 2.778019 5.037725 4.859148 2.179641 5.437120 5.103288 5.915792 7.045545 6.202198 6.928122 1.094492 6.725829 8.370665 2.505922 3.129922 6.007384 4.933193 3.073922 2.525788 4.763259 5.808239 6.624830 7.776649 1.768910 1.769356 0.000000 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7.230023 1.767965 1.768907 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:4.5406,.1429,-1.269;4.5836,-1.1564,.4696;4.5907,1.0063,.7226;-1.0252,-2.3475,-1.5258;-1.0462,2.3473,1.5367;.3198,-3.4781,-.2604;.3334,3.4764,.3079;-1.6684,.0023,.001;-.1342,-2.4168,-.685;-.1362,2.4152,.7162;-2.4401,-1.1035,.594;-2.4264,1.1094,-.6072;-.3108,.0003,.0116;-3.4472,-.6136,1.6395;-3.4094,.621,-1.6762;.4755,-1.1702,-.2074;.4759,1.168,.2438;2.5604,-.0048,.0364;1.8601,-1.1891,-.1609;1.8616,1.1819,.2169;-4.1522,-1.7997,2.3;-4.0968,1.8082,-2.3531;4.0574,-.0026,-.0032;-1.741,-1.7769,1.0914;-2.9509,-1.6765,-.1847;-1.7166,1.7836,-1.0879;-2.9541,1.6812,.1608;-4.1908,.0374,1.1724;-2.9205,-.0164,2.3902;-4.1645,-.0293,-1.2269;-2.8657,.0234,-2.4144;2.3814,-2.1194,-.3431;2.3843,2.11,.4058;-4.8787,-1.4561,3.0409;-4.6882,-2.401,1.5588;-3.4364,-2.4534,2.8082;-4.6492,2.4105,-1.6249;-3.3681,2.4606,-2.8443;-4.8061,1.4658,-3.111; 0.3598907 0.1653148 0.1379270 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= 620 620 620 620 620 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= 2.45D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 5.81D-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= 620 620 620 620 620 MxSgAt= 39 MxSgA2= 39. 1 -1.02858313e+00 9.48519427e-04 8.48831775e-02 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 -0.007436782 -0.000227505 0.016760722 -0.006791187 -0.013239339 -0.006996476 -0.006756966 0.013322972 -0.006486365 0.021964973 -0.002334771 0.019559210 0.020267254 0.003611688 -0.020794436 -0.009432271 -0.023885754 -0.015857641 -0.008623985 0.023093532 0.017017278 0.000493035 -0.000166306 0.000005872 -0.006090705 0.016039218 -0.003006660 -0.005309566 -0.016344145 0.002986346 0.001306807 -0.006454003 -0.002875518 0.001231206 0.006461072 0.002550425 0.000471729 0.000063650 0.000112150 0.001672286 0.002887353 -0.000727073 0.001938219 -0.003192904 0.000591270 -0.004341298 0.003237290 -0.003234009 -0.004271654 -0.003292684 0.003329058 0.001527638 -0.000082926 -0.000617411 -0.003492671 -0.005530963 0.000272150 -0.003247013 0.005268074 0.000183547 0.001698461 -0.001421004 -0.002387452 0.002068294 0.001704372 0.002294576 0.015227811 0.000494704 -0.002326904 -0.000722966 -0.000387223 0.000879079 -0.000694874 -0.000872009 0.001709045 -0.001246991 0.000431900 -0.000828169 -0.000834776 0.000913451 -0.001589081 0.000410550 0.000338168 0.001015617 -0.001263972 0.001164631 -0.000096216 0.000196338 -0.000352572 -0.001109523 -0.001227339 -0.001182550 0.000274408 0.000118582 -0.000317593 -0.000299349 -0.000051776 0.000225136 -0.000278789 0.001377782 0.001370545 -0.001365886 0.001058235 -0.001603721 0.001462271 -0.001782041 -0.000953391 -0.000983836 0.000854702 0.001491012 -0.001494681 -0.001711143 0.001053638 0.001134830 0.001446076 -0.001331041 0.001217620 0.023885754 0.006930807 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1269.91530363861 -1269.91530515165 -0.000001513032 -1269.91530515635 -0.000000004708 -1269.91530516607 -0.000000009719 -1269.91530517048 -0.000000004404 -1269.91530517091 -0.000000000430 -1269.91530517102 -0.000000000111 -1269.91530517095 0.000000000068 -1269.91530517090 0.000000000052 -1269.91530517 9 1.265331978112e+03 -7.214393668213e+03 2.560253164218e+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) PT43500.900S 2023-02-24T22:02:31.000 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 -0.070922 -0.122363 -0.121078 -0.025943 -0.021898 -0.017587 -0.014403 0.760542 -0.179282 -0.187055 -0.717656 -0.678937 0.156087 0.077336 0.076009 -0.057176 -0.034948 -1.046238 -0.244195 -0.304233 -0.697087 -0.700632 1.404732 0.206353 0.198496 0.209285 0.196441 0.160931 0.160427 0.160470 0.161059 0.206827 0.204769 0.153713 0.148748 0.148362 0.148694 0.148661 0.153689 -0.00000 -24.72747 -24.72693 -24.72196 -19.18402 -19.18379 -19.18287 -19.18259 -14.57724 -14.57705 -14.35946 -10.44582 -10.27843 -10.25920 -10.25895 -10.22895 -10.22865 -10.22417 -10.20570 -10.20566 -10.16512 -10.16509 -10.15406 -10.15405 -1.33100 -1.25959 -1.25927 -1.24558 -1.23931 -1.08430 -1.08391 -0.98413 -0.91533 -0.85796 -0.83613 -0.79091 -0.78377 -0.74615 -0.72879 -0.72858 -0.70196 -0.67328 -0.63888 -0.62559 -0.61412 -0.60973 -0.60215 -0.59804 -0.58586 -0.57011 -0.56706 -0.55193 -0.54941 -0.54741 -0.53997 -0.53211 -0.50876 -0.49656 -0.49042 -0.48634 -0.47901 -0.46124 -0.45353 -0.45141 -0.44653 -0.43274 -0.42929 -0.42215 -0.41622 -0.41329 -0.40782 -0.38827 -0.38405 -0.36774 -0.36539 -0.35237 -0.35156 -0.34985 -0.34440 -0.34097 -0.34008 -0.33839 -0.33370 -0.32850 -0.32844 -0.30979 -0.29882 -0.23382 -0.11742 -0.11060 -0.04781 -0.03954 0.00496 0.01451 0.02145 0.02440 0.02773 0.03709 0.04063 0.04165 0.04379 0.05601 0.05774 0.05960 0.06394 0.07077 0.07266 0.07710 0.08385 0.08622 0.08787 0.08813 0.09322 0.09561 0.10199 0.10641 0.10991 0.11532 0.11591 0.11846 0.12418 0.12591 0.12793 0.12894 0.13253 0.14315 0.14547 0.14963 0.15098 0.15766 0.16044 0.16157 0.16318 0.16694 0.16807 0.17456 0.17498 0.18475 0.18681 0.18774 0.19168 0.19410 0.19828 0.20018 0.20130 0.20435 0.20830 0.21344 0.21584 0.21852 0.21873 0.22352 0.22545 0.22659 0.22907 0.23353 0.23689 0.24390 0.24704 0.24808 0.24998 0.25476 0.25815 0.25965 0.26178 0.26454 0.27193 0.27511 0.27720 0.28026 0.28225 0.28383 0.28909 0.29279 0.29931 0.30317 0.30585 0.30814 0.31043 0.32112 0.32194 0.32304 0.33095 0.33582 0.33802 0.34226 0.34423 0.34831 0.35187 0.35394 0.35775 0.35934 0.36428 0.37116 0.37378 0.37775 0.38175 0.38393 0.39130 0.39582 0.40069 0.40636 0.40893 0.41132 0.41778 0.41945 0.43164 0.43620 0.43725 0.44298 0.44826 0.45019 0.45128 0.46040 0.46140 0.46282 0.47493 0.48165 0.48320 0.48623 0.49664 0.49738 0.50529 0.51441 0.51819 0.52361 0.53023 0.55709 0.56398 0.56745 0.57864 0.58736 0.59163 0.60068 0.61215 0.62404 0.62792 0.63324 0.63792 0.64461 0.64689 0.65013 0.65606 0.66903 0.67401 0.67867 0.68228 0.68375 0.69059 0.69543 0.70180 0.70548 0.71852 0.72349 0.72915 0.73079 0.73439 0.73529 0.75144 0.75441 0.75762 0.76122 0.77456 0.78014 0.78524 0.78659 0.79387 0.79501 0.81198 0.81562 0.83769 0.86352 0.86711 0.87669 0.88458 0.89872 0.90600 0.91058 0.91159 0.93154 0.93750 0.95230 0.95341 0.96308 0.97924 0.98367 0.99342 0.99515 1.00128 1.01492 1.02573 1.02853 1.03911 1.06038 1.06753 1.07043 1.08027 1.09093 1.09538 1.10444 1.12243 1.14468 1.15572 1.16859 1.17568 1.18715 1.19445 1.19772 1.20622 1.21749 1.21868 1.23601 1.24129 1.24520 1.25834 1.26742 1.29208 1.30202 1.32192 1.32790 1.34916 1.35941 1.36499 1.37350 1.37647 1.39037 1.40905 1.41915 1.42269 1.43080 1.43477 1.44313 1.44786 1.44977 1.46693 1.46849 1.47885 1.48526 1.49855 1.50394 1.50681 1.51526 1.52030 1.53377 1.54139 1.55714 1.56371 1.56689 1.57173 1.57488 1.58656 1.58962 1.59255 1.61269 1.61805 1.62627 1.63080 1.63575 1.63667 1.64314 1.64777 1.65948 1.66905 1.67928 1.68086 1.69101 1.70731 1.72792 1.73188 1.74143 1.74752 1.75141 1.75287 1.77950 1.78441 1.79071 1.79525 1.80094 1.81553 1.81624 1.82187 1.83112 1.83777 1.84268 1.86197 1.87005 1.88413 1.89502 1.90164 1.90710 1.93960 1.94629 1.95072 1.97029 1.98991 1.99828 2.00124 2.03054 2.05042 2.05682 2.07334 2.08427 2.11854 2.12531 2.13283 2.14061 2.14296 2.14569 2.15434 2.16734 2.17276 2.18922 2.20975 2.21457 2.22851 2.22938 2.23918 2.24388 2.28069 2.30826 2.32053 2.33179 2.33635 2.35878 2.37772 2.38070 2.38906 2.39569 2.43086 2.43321 2.44563 2.46225 2.46730 2.49847 2.50546 2.53308 2.54160 2.54285 2.54976 2.56427 2.57454 2.58499 2.59272 2.59434 2.61298 2.62798 2.64387 2.65738 2.66163 2.66290 2.67761 2.68320 2.69484 2.70608 2.71868 2.72792 2.73062 2.74767 2.75563 2.75683 2.77569 2.79135 2.79662 2.80542 2.80935 2.81560 2.82772 2.83036 2.83566 2.84846 2.86011 2.86846 2.87161 2.88397 2.89671 2.90840 2.92332 2.92725 2.93960 2.97321 2.98296 2.99607 3.00096 3.02858 3.04351 3.05931 3.09577 3.09881 3.13023 3.15226 3.15292 3.18832 3.19119 3.23057 3.26232 3.29463 3.31023 3.33356 3.34994 3.36560 3.38914 3.40909 3.43681 3.46413 3.53735 3.53873 3.55251 3.55721 3.60169 3.61531 3.69017 3.70690 3.72468 3.73886 3.74657 3.75546 3.75642 3.76256 3.77103 3.77815 3.79078 3.80121 3.81480 3.82106 3.82328 3.82412 3.84147 3.86490 3.87293 3.90371 3.91066 3.91674 3.92315 3.95091 3.96687 4.09236 4.10909 4.12228 4.13437 4.15666 4.15937 4.17726 4.19340 4.29491 4.30173 4.52158 4.52178 4.65224 4.71979 4.72923 4.80938 4.86794 4.90163 4.92380 5.04061 5.05652 5.07100 5.09059 5.09279 5.10547 5.10982 5.20665 5.21420 5.68278 5.71593 6.22735 6.23480 6.32209 6.34142 6.36231 6.37809 6.38616 6.40229 6.46477 6.72105 6.72936 23.48210 23.60072 23.86627 23.87585 23.88851 23.92420 23.93753 23.95473 23.97047 23.99252 23.99382 24.05462 24.13659 35.36730 35.39820 35.62575 49.87499 49.87637 49.96681 49.96972 66.74605 66.75526 66.80837 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 -0.086431 -0.122220 -0.128985 -0.032472 -0.033451 -0.042903 -0.042057 0.765191 -0.154645 -0.154334 -0.771022 -0.776719 0.171838 0.055909 0.058168 0.046837 -0.022102 -0.853658 -0.238769 -0.379221 -0.700611 -0.703178 1.295724 0.215833 0.213600 0.217172 0.213250 0.163461 0.163263 0.163627 0.163428 0.212480 0.209554 0.155643 0.150982 0.150082 0.151050 0.150029 0.155655 -0.00000 -1.41976614e+00 -7.65540527e-03 3.01394535e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6087 -0.0195 0.0766 3.6096 -133.6228 -163.2767 -138.1817 -0.0080 0.6206 -9.1863 11.4043 -18.2496 6.8454 -0.0080 0.6206 -9.1863 -53.7774 0.2243 1.2009 34.2785 -0.2652 1.9419 19.1299 -0.5127 -2.1625 20.3956 -6512.3397 -2967.5989 -1199.4207 -0.0278 7.9184 1.1029 -42.0833 5.9615 10.3342 -1451.8895 -1255.7758 -645.1349 9.4133 -6.0263 -1.5976 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1269.9153052 4.264E-9 8.437E-6 8.519175,-15.7044439,7.1852689,0.0479224,0.3804673,1.4961986 C01 [X(C13H16F3N3O4)] 1.416588 0.0050273 -0.0997807 0.000001959 -0.000002124 -0.000000398 0.000001189 0.000000340 0.000001226 0.000004190 -0.000004360 0.000006510 0.000010228 -0.000000115 0.000006568 -0.000007195 -0.000006369 0.000003843 -0.000011922 -0.000016772 -0.000013060 0.000003829 -0.000012836 0.000000981 -0.000016856 0.000000202 0.000000216 -0.000005333 0.000033991 -0.000001534 0.000009455 0.000030650 0.000005890 0.000005427 -0.000000582 -0.000005177 0.000010659 0.000001781 0.000002770 0.000007287 0.000004639 -0.000000303 -0.000001398 0.000001800 0.000000236 -0.000000598 -0.000001404 -0.000001492 0.000014606 -0.000038304 0.000002520 -0.000022934 -0.000004023 0.000005744 0.000006620 -0.000014263 0.000000302 -0.000013554 0.000025821 0.000003357 0.000019594 -0.000000242 -0.000005749 -0.000003827 0.000002522 -0.000000908 -0.000000412 -0.000002693 -0.000002838 -0.000016099 0.000004835 0.000005988 0.000002395 0.000001743 -0.000002400 -0.000000845 -0.000000594 -0.000002108 0.000001737 -0.000002367 0.000001875 -0.000000097 -0.000000160 0.000000081 -0.000000669 0.000001399 -0.000002306 -0.000001741 0.000003495 -0.000001117 0.000001164 -0.000001228 -0.000001740 0.000001490 -0.000003461 -0.000000844 0.000000435 -0.000003715 -0.000002803 -0.000000452 0.000003255 0.000006479 -0.000000986 0.000004171 -0.000003428 -0.000000639 0.000001001 -0.000003221 -0.000002510 0.000002518 -0.000003981 0.000001931 -0.000001420 -0.000000359 0.000001294 -0.000002612 0.000001572 0.000002574 -0.000004520 -0.000000391 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:-4.327,-.192,1.4762;-4.4642,-1.0187,-.5265;-4.4647,1.139,-.2338;1.223,-2.6487,.8366;1.1383,2.6599,-.9611;-.1907,-3.4341,-.6033;-.1712,3.4434,.5749;1.8128,.0091,-.088;.2923,-2.51,.0491;.2691,2.5186,-.1064;2.5457,-.9121,-.9737;2.6085,.9329,.7388;.4563,.005,-.0329;3.506,-.1742,-1.9122;3.6372,.1977,1.604;-.3288,-1.1859,-.0737;-.3305,1.191,.0705;-2.4128,-.0038,.0807;-1.7141,-1.1975,-.0564;-1.7131,1.193,.167;4.1683,-1.1565,-2.8799;4.3664,1.1818,2.5206;-3.9061,-.0167,.1921;1.8178,-1.4431,-1.5882;3.0881,-1.6588,-.3874;1.9284,1.464,1.4056;3.1039,1.6795,.1122;4.2766,.343,-1.3346;2.9492,.589,-2.4647;4.3643,-.318,.9714;3.1243,-.5666,2.1961;-2.2341,-2.1458,-.086;-2.2362,2.1371,.2401;4.8616,-.637,-3.5465;4.7338,-1.9212,-2.3382;3.4234,-1.6658,-3.4993;4.8886,1.948,1.9389;3.6676,1.6891,3.193;5.1081,.6642,3.1344; Gaussian 16 GINC-ESTREMERA APULGAR Optimization trifluralin CONF6 water 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:-4.327,-.192,1.4762;-4.4642,-1.0187,-.5265;-4.4647,1.139,-.2338;1.223,-2.6487,.8366;1.1383,2.6599,-.9611;-.1907,-3.4341,-.6033;-.1712,3.4434,.5749;1.8128,.0091,-.088;.2923,-2.51,.0491;.2691,2.5186,-.1064;2.5457,-.9121,-.9737;2.6085,.9329,.7388;.4563,.005,-.0329;3.506,-.1742,-1.9122;3.6372,.1977,1.604;-.3288,-1.1859,-.0737;-.3305,1.191,.0705;-2.4128,-.0038,.0807;-1.7141,-1.1975,-.0564;-1.7131,1.193,.167;4.1683,-1.1565,-2.8799;4.3664,1.1818,2.5206;-3.9061,-.0167,.1921;1.8178,-1.4431,-1.5882;3.0881,-1.6588,-.3874;1.9284,1.464,1.4056;3.1039,1.6795,.1122;4.2766,.343,-1.3346;2.9492,.589,-2.4647;4.3643,-.318,.9714;3.1243,-.5666,2.1961;-2.2341,-2.1458,-.086;-2.2362,2.1371,.2401;4.8616,-.637,-3.5465;4.7338,-1.9212,-2.3382;3.4234,-1.6658,-3.4993;4.8886,1.948,1.9389;3.6676,1.6891,3.193;5.1081,.6642,3.1344; Optimization trifluralin CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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/water/CONF6/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 1.3626 1.3534 1.3524 1.2271 1.2271 1.23 1.2302 1.4731 1.4731 1.3577 1.4676 1.4674 1.5321 1.0906 1.0934 1.5321 1.0905 1.0933 1.427 1.427 1.5298 1.0931 1.0944 1.5298 1.0931 1.0944 1.3855 1.386 1.3899 1.389 1.4976 1.0819 1.0818 1.0931 1.0946 1.0945 1.0946 1.0945 1.0931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 18 117.4424 121.3032 121.2542 123.5959 118.4666 117.8578 123.5544 118.5234 117.8459 112.268 108.1352 110.5769 107.9151 110.2696 107.4984 112.2519 108.1622 110.5692 107.8877 110.3107 107.4806 123.4381 123.457 113.1049 110.4643 110.246 109.0395 109.4388 110.4071 107.1886 110.4677 110.25 109.0195 109.4653 110.3951 107.1864 121.1818 114.4897 123.827 121.1929 114.502 123.7952 119.5353 120.0778 120.3374 119.7792 119.1798 120.9228 119.7961 119.2305 120.837 110.8058 111.0524 111.2336 107.8287 107.9212 107.8533 111.059 111.2236 110.8105 107.8517 107.8297 107.9202 106.1236 106.2077 112.2828 107.1677 112.2163 112.3997 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -54.971 -173.9108 68.6428 125.1863 6.2466 -111.1998 -55.175 -174.0887 68.4749 124.6677 5.7541 -111.6824 39.3089 -140.6351 -140.5277 39.5282 38.5627 -133.6126 -144.5656 43.2591 37.9605 -134.1471 -145.1005 42.7918 -175.8994 63.0194 -54.3995 -56.8304 -177.9116 64.6694 60.3152 -60.766 -178.1849 -175.7531 63.1278 -54.2789 -56.6783 -177.7974 64.7958 60.4526 -60.6665 -178.0732 10.4839 -178.0932 -169.5668 1.8561 10.6363 -178.011 -169.313 2.0397 -179.4953 -59.6794 60.4524 -57.9355 61.8804 -177.9877 59.8178 179.6337 -60.2344 -59.6784 60.4492 -179.5032 61.9059 -177.9664 -57.9188 179.6653 -60.207 59.8406 168.2812 -7.8037 -3.659 -179.7439 167.7886 -8.0021 -4.0858 -179.8765 1.5261 177.5414 -175.9216 0.0937 2.1732 177.895 179.6141 -4.6641 86.2524 -33.1903 -154.0673 -91.1746 149.3827 28.5057 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00124 0.00199 0.00214 0.00282 0.00306 0.00368 0.00425 0.00706 0.00889 0.01181 0.01335 0.01642 0.01670 0.01759 0.01832 0.02305 0.02562 0.02967 0.03166 0.03681 0.03794 0.03840 0.03861 0.04348 0.04447 0.04472 0.04493 0.04520 0.04527 0.04795 0.05277 0.05600 0.06889 0.06999 0.08306 0.08579 0.10285 0.10562 0.11181 0.11249 0.11407 0.12025 0.12028 0.12064 0.12114 0.12588 0.13494 0.13861 0.13867 0.14016 0.15825 0.15865 0.17220 0.17275 0.18488 0.18909 0.19218 0.19402 0.19650 0.21202 0.22333 0.22833 0.22898 0.23221 0.23769 0.24256 0.24275 0.24776 0.25668 0.26292 0.26705 0.27328 0.28363 0.30152 0.30468 0.30768 0.31477 0.32480 0.32722 0.32744 0.32948 0.32966 0.33144 0.33156 0.33323 0.33346 0.33695 0.33784 0.34134 0.34136 0.34206 0.34307 0.35739 0.36253 0.36357 0.36923 0.38251 0.39422 0.40087 0.41172 0.43410 0.46585 0.46845 0.50059 0.51164 0.52241 0.52395 0.62113 0.73891 0.74335 0.77792 Angle between quadratic step and forces= 76.52 degrees. 1 2 0.00036625 0.00000009 0.00000007 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 2.57502 2.55761 2.55570 2.31880 2.31897 2.32430 2.32465 2.78376 2.78377 2.56568 2.77338 2.77301 2.89526 2.06103 2.06622 2.89533 2.06081 2.06611 2.69657 2.69664 2.89082 2.06565 2.06812 2.89083 2.06561 2.06814 2.61826 2.61919 2.62651 2.62479 2.83001 2.04444 2.04422 2.06565 2.06848 2.06829 2.06848 2.06830 2.06566 2.04976 2.11714 2.11629 2.15715 2.06763 2.05701 2.15643 2.06862 2.05680 1.95945 1.88732 1.92993 1.88347 1.92457 1.87620 1.95916 1.88779 1.92980 1.88300 1.92529 1.87589 2.15440 2.15473 1.97405 1.92797 1.92416 1.90310 1.91007 1.92697 1.87079 1.92802 1.92423 1.90275 1.91053 1.92676 1.87076 2.11502 1.99822 2.16119 2.11521 1.99844 2.16063 2.08628 2.09575 2.10028 2.09054 2.08008 2.11050 2.09084 2.08097 2.10900 1.93393 1.93823 1.94139 1.88197 1.88358 1.88240 1.93835 1.94122 1.93401 1.88237 1.88198 1.88356 1.85221 1.85367 1.95971 1.87043 1.95854 1.96174 -0.95943 -3.03532 1.19804 2.18491 0.10902 -1.94080 -0.96299 -3.03842 1.19511 2.17586 0.10043 -1.94923 0.68607 -2.45455 -2.45267 0.68990 0.67305 -2.33198 -2.52315 0.75501 0.66254 -2.34131 -2.53248 0.74686 -3.07002 1.09990 -0.94945 -0.99188 -3.10514 1.12869 1.05270 -1.06057 -3.10991 -3.06747 1.10179 -0.94735 -0.98922 -3.10315 1.13090 1.05510 -1.05883 -3.10796 0.18298 -3.10831 -2.95950 0.03239 0.18564 -3.10688 -2.95507 0.03560 -3.13278 -1.04160 1.05509 -1.01116 1.08002 -3.10647 1.04402 3.13520 -1.05129 -1.04159 1.05504 -3.13292 1.08046 -3.10610 -1.01087 3.13575 -1.05081 1.04442 2.93706 -0.13620 -0.06386 -3.13712 2.92846 -0.13966 -0.07131 -3.13944 0.02664 3.09868 -3.07041 0.00164 0.03793 3.10485 3.13486 -0.08140 1.50539 -0.57928 -2.68898 -1.59130 2.60722 0.49752 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -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 -0.00000 0.00000 -0.00000 0.00000 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 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00004 0.00004 -0.00003 0.00006 -0.00005 0.00001 0.00004 -0.00001 -0.00014 0.00010 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00005 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00008 -0.00006 0.00005 0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00000 0.00004 -0.00005 0.00002 0.00002 0.00008 -0.00006 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00003 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00003 0.00006 -0.00009 -0.00005 -0.00001 0.00005 -0.00002 -0.00003 0.00005 0.00006 -0.00007 0.00001 -0.00002 0.00000 0.00002 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00003 -0.00000 -0.00005 -0.00005 -0.00003 -0.00007 -0.00006 -0.00005 0.00002 0.00005 0.00004 0.00004 0.00007 0.00005 -0.00004 0.00003 -0.00006 0.00001 -0.00057 -0.00058 -0.00061 -0.00062 0.00066 0.00069 0.00067 0.00070 0.00004 0.00004 0.00003 0.00005 0.00005 0.00004 0.00004 0.00004 0.00003 0.00007 0.00008 0.00007 0.00005 0.00006 0.00005 0.00007 0.00007 0.00006 0.00025 0.00027 0.00019 0.00021 -0.00024 -0.00027 -0.00018 -0.00021 0.00002 0.00002 0.00002 0.00004 0.00003 0.00004 0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00008 -0.00009 -0.00010 -0.00012 0.00007 -0.00000 0.00010 0.00003 -0.00003 -0.00002 -0.00004 -0.00004 0.00003 0.00010 0.00005 0.00012 -0.00064 -0.00061 -0.00060 -0.00065 -0.00062 -0.00061 -0.00001 0.00002 -0.00004 0.00004 -0.00003 0.00006 -0.00005 0.00001 0.00004 -0.00001 -0.00014 0.00010 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00005 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00008 -0.00006 0.00005 0.00004 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00000 0.00004 -0.00005 0.00002 0.00002 0.00008 -0.00006 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00002 0.00003 -0.00003 0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00003 0.00006 -0.00009 -0.00005 -0.00001 0.00005 -0.00002 -0.00003 0.00005 0.00006 -0.00007 0.00001 -0.00002 0.00000 0.00002 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00003 0.00001 0.00001 -0.00003 -0.00000 -0.00005 -0.00005 -0.00003 -0.00007 -0.00006 -0.00005 0.00002 0.00005 0.00004 0.00004 0.00007 0.00005 -0.00004 0.00003 -0.00006 0.00001 -0.00057 -0.00058 -0.00061 -0.00062 0.00066 0.00069 0.00067 0.00070 0.00004 0.00004 0.00003 0.00005 0.00005 0.00004 0.00004 0.00004 0.00003 0.00007 0.00008 0.00007 0.00005 0.00006 0.00005 0.00007 0.00007 0.00006 0.00025 0.00027 0.00019 0.00021 -0.00024 -0.00027 -0.00018 -0.00021 0.00002 0.00002 0.00002 0.00004 0.00003 0.00004 0.00003 0.00003 0.00003 -0.00002 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00008 -0.00009 -0.00010 -0.00012 0.00007 -0.00000 0.00010 0.00003 -0.00003 -0.00002 -0.00004 -0.00004 0.00003 0.00010 0.00005 0.00012 -0.00064 -0.00061 -0.00060 -0.00065 -0.00062 -0.00061 2.57501 2.55763 2.55566 2.31883 2.31895 2.32436 2.32460 2.78378 2.78381 2.56567 2.77324 2.77310 2.89526 2.06102 2.06622 2.89532 2.06081 2.06610 2.69661 2.69664 2.89082 2.06565 2.06812 2.89083 2.06561 2.06814 2.61833 2.61911 2.62644 2.62484 2.83005 2.04445 2.04423 2.06565 2.06848 2.06829 2.06848 2.06831 2.06566 2.04971 2.11714 2.11633 2.15711 2.06766 2.05703 2.15651 2.06856 2.05679 1.95945 1.88733 1.92992 1.88347 1.92459 1.87619 1.95917 1.88778 1.92979 1.88297 1.92530 1.87591 2.15443 2.15470 1.97406 1.92795 1.92417 1.90310 1.91007 1.92696 1.87079 1.92801 1.92423 1.90276 1.91052 1.92676 1.87075 2.11505 1.99828 2.16110 2.11517 1.99843 2.16068 2.08627 2.09572 2.10033 2.09060 2.08001 2.11051 2.09082 2.08097 2.10902 1.93392 1.93823 1.94140 1.88196 1.88358 1.88239 1.93835 1.94122 1.93400 1.88237 1.88198 1.88356 1.85219 1.85370 1.95971 1.87044 1.95852 1.96174 -0.95948 -3.03536 1.19801 2.18485 0.10896 -1.94085 -0.96296 -3.03837 1.19515 2.17590 0.10049 -1.94917 0.68603 -2.45452 -2.45273 0.68991 0.67247 -2.33256 -2.52376 0.75439 0.66320 -2.34062 -2.53181 0.74755 -3.06998 1.09994 -0.94942 -0.99183 -3.10510 1.12873 1.05274 -1.06053 -3.10989 -3.06740 1.10187 -0.94728 -0.98917 -3.10309 1.13095 1.05516 -1.05876 -3.10790 0.18323 -3.10804 -2.95931 0.03261 0.18540 -3.10715 -2.95525 0.03539 -3.13276 -1.04158 1.05512 -1.01113 1.08005 -3.10644 1.04405 3.13523 -1.05126 -1.04160 1.05503 -3.13294 1.08044 -3.10611 -1.01089 3.13573 -1.05082 1.04440 2.93698 -0.13630 -0.06397 -3.13724 2.92853 -0.13967 -0.07121 -3.13941 0.02661 3.09866 -3.07045 0.00160 0.03796 3.10496 3.13490 -0.08129 1.50475 -0.57989 -2.68958 -1.59195 2.60660 0.49691 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000023 0.000004 0.002358 0.000366 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.595402e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 625 A 602 A 602 956 625 87 87 2118.9186088235 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 -0.0458964895 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.170922 0.000000 2.171311 2.177467 0.000000 6.102966 6.071187 6.916774 0.000000 6.628952 6.716298 5.851076 5.605338 0.000000 5.651922 4.909516 6.270321 2.165339 6.247433 0.000000 5.594578 6.289145 4.939454 6.254998 2.165166 6.977665 0.000000 6.339139 6.375758 6.380077 2.875147 2.871273 4.016835 4.021206 0.000000 5.361630 5.017931 6.001986 1.227055 5.335136 1.229965 5.994463 2.945602 0.000000 5.565658 5.923977 4.932382 5.338529 1.227147 5.991054 1.230154 2.946378 5.031041 0.000000 7.331716 7.024983 7.341649 2.835940 3.839251 3.739704 5.361841 1.473103 2.945715 4.207663 0.000000 7.064761 7.445374 7.142746 3.841457 2.834425 5.357893 3.749165 1.473109 4.206421 2.949879 2.517983 0.000000 5.019548 5.050031 5.053918 2.895843 2.893975 3.545566 3.547618 1.357701 2.521646 2.521641 2.468134 2.467548 0.000000 8.534420 8.133701 8.250612 4.346375 3.813447 5.099513 5.726571 2.495573 4.430596 4.581369 1.532108 3.009730 3.586671 0.000000 7.974795 8.464783 8.360917 3.810389 4.345984 5.719672 5.108606 2.495370 4.575791 4.433596 3.011221 1.532141 3.582653 3.538240 0.000000 4.401814 4.163543 4.747298 2.318680 4.210683 2.313802 4.677174 2.452491 1.467611 3.752611 3.024458 3.711770 1.426962 4.371321 4.523094 0.000000 4.456571 4.725148 4.145705 4.212298 2.319256 4.676006 2.313638 2.452742 3.753089 1.467411 3.712895 3.025086 1.427000 4.529113 4.368238 2.381319 0.000000 2.376359 2.367960 2.369671 4.559086 4.559647 4.143948 4.141487 4.228987 3.687697 3.686467 5.150038 5.150129 2.871286 6.247537 6.242083 2.400899 2.400744 0.000000 3.191677 2.795723 3.613356 3.395577 4.882012 2.760853 4.931214 3.727780 2.399870 4.212505 4.366799 4.884282 2.481357 5.633853 5.774130 1.385523 2.763255 1.389887 0.000000 3.234898 3.597367 2.781110 4.881344 3.399247 4.931643 2.758291 3.728162 4.212791 2.400275 4.885699 4.367084 2.481456 5.781957 5.628703 2.762923 1.386016 1.388979 2.400914 0.000000 9.595606 8.948630 9.316636 4.971346 5.237127 5.419495 7.205942 3.834271 5.043265 6.033418 2.515227 4.460187 4.820112 1.529755 4.713968 5.300845 5.869797 7.307817 6.525091 7.028157 0.000000 8.863025 9.597218 9.250742 5.233429 4.972725 7.199393 5.430476 3.834095 6.027893 5.047374 4.461915 2.515309 4.816045 4.714665 1.529759 5.863518 5.297531 7.301740 7.019565 6.519209 5.888282 0.000000 1.362644 1.353430 1.352417 5.800892 5.825797 5.110346 5.105741 5.725885 4.885020 4.893838 6.617148 6.606172 4.368249 7.706595 7.677374 3.772969 3.776063 1.497575 2.502173 2.504650 8.713924 8.677151 0.000000 6.979593 6.385271 6.926180 2.772588 4.205911 2.994675 5.702032 2.087993 2.479185 4.504392 1.090648 3.418423 2.523857 2.136560 4.024052 2.639638 3.782226 4.770206 3.857666 4.743174 2.697270 5.501588 6.161804 0.000000 7.785115 7.580692 8.055804 2.440661 4.773050 3.734785 6.130335 2.120789 2.954945 5.047403 1.093396 2.866183 3.133753 2.168773 2.777353 3.463661 4.474129 5.763471 4.835678 5.611771 2.762568 4.261332 7.207742 1.761294 0.000000 6.471295 7.124785 6.607932 4.211334 2.766903 5.702388 3.002692 2.088258 4.506603 2.480237 3.418697 1.090535 2.522940 4.022395 2.136150 3.782236 2.638117 4.770270 4.742256 3.855949 5.499947 2.695674 6.140603 4.174504 3.783046 0.000000 7.783402 8.060076 7.595751 4.774468 2.444802 6.124925 3.748543 2.120653 5.045873 2.964451 2.864768 1.093336 3.136081 2.774149 2.169277 4.475306 3.469207 5.767846 5.614170 4.841855 4.257767 2.764368 7.212774 3.781037 3.375492 1.760953 0.000000 9.066879 8.883065 8.846201 4.794642 3.918763 5.895510 5.748171 2.781288 5.092003 4.722464 2.168251 2.725681 4.050107 1.093097 3.010895 5.013621 4.890654 6.846210 6.316278 6.233305 2.155925 3.946400 8.331677 3.049562 2.513295 3.778787 2.292340 0.000000 8.311601 7.829392 7.761732 4.935659 3.135059 5.432145 5.207988 2.697440 4.793910 4.058002 2.153844 3.239816 3.531130 1.094402 4.144993 4.428496 4.188722 5.964936 5.544143 5.387718 2.169191 5.216569 7.376997 2.485451 3.063801 4.097115 2.802420 1.760575 0.000000 8.706855 8.982062 9.029190 3.913806 4.796859 5.739075 5.905580 2.781926 4.715563 5.096926 2.728244 2.168311 4.047923 3.012008 1.093072 4.885720 5.012970 6.842549 6.227114 6.313904 3.946364 2.156247 8.312525 3.781785 2.296194 3.049217 2.513321 2.400442 3.825135 0.000000 7.495312 8.074785 8.148944 3.130204 4.931765 5.200777 5.437615 2.695963 4.050513 4.792883 3.240617 2.153624 3.523280 4.144591 1.094412 4.178415 4.420714 5.953999 5.374175 5.532958 5.215760 2.169051 7.331084 4.098348 2.805138 2.485593 3.063938 3.823755 4.805090 1.760538 0.000000 3.261536 2.537281 3.973292 3.613252 5.935726 2.470422 5.994230 4.584880 2.556073 5.293659 5.015616 5.797365 3.444798 6.337997 6.543737 2.133486 3.844780 2.155845 1.081873 3.388617 7.055158 7.837931 2.721364 4.378191 5.352933 5.708039 6.570094 7.081078 6.324794 6.928022 6.034395 0.000000 3.365121 3.938323 2.487306 5.935063 3.619850 5.994415 2.466363 4.585929 5.293829 2.557798 5.799736 5.017007 3.445236 6.553353 6.333970 3.844354 2.134372 2.154028 3.388171 1.081752 7.848530 7.050373 2.725736 5.709256 6.568906 4.376701 5.361214 6.936490 6.049810 7.080184 6.314287 4.295206 0.000000 10.481169 9.810017 10.055206 6.041373 5.605033 6.481607 7.678793 4.655483 6.108586 6.548465 3.472526 5.089625 5.671324 2.173228 5.359444 6.269039 6.586453 8.153114 7.465569 7.769528 1.093095 6.353143 9.551651 3.707961 3.764207 6.127035 4.673510 2.488968 2.516075 4.556336 6.000080 8.037406 8.509511 0.000000 9.981886 9.418130 9.919996 4.789029 5.984216 5.435928 7.830966 4.161928 5.076727 6.680300 2.769157 4.704295 5.227046 2.177448 4.607937 5.594479 6.413648 7.784681 6.877974 7.585360 1.094590 5.776745 9.202081 3.048621 2.565705 5.774573 4.650392 2.518462 3.082559 3.695914 4.998564 7.326315 8.467495 1.767950 0.000000 9.327181 8.454067 8.986268 4.960668 5.511451 4.957322 7.458176 4.127521 4.807042 6.242658 2.778019 5.037725 4.859148 2.179641 5.437120 5.103288 5.915792 7.045545 6.202198 6.928122 1.094492 6.725829 8.370665 2.505922 3.129922 6.007384 4.933193 3.073922 2.525788 4.763259 5.808239 6.624830 7.776649 1.768910 1.769356 0.000000 9.472079 10.117016 9.636285 5.981704 4.793918 7.824836 5.449535 4.162646 6.676130 5.084103 4.706593 2.769339 5.225763 4.609338 2.177535 6.410350 5.594858 7.782772 7.580944 6.876910 5.777342 1.094591 9.179214 5.776660 4.654270 3.046493 2.567838 3.696837 4.999967 2.519110 3.082523 8.461168 7.326940 6.064045 5.769590 6.691825 0.000000 8.390484 9.343132 8.841944 5.508643 4.959558 7.452891 4.966724 4.126467 6.237758 4.808777 5.038476 2.777935 4.853448 5.437016 2.179524 5.908360 5.097394 7.037294 6.917690 6.193180 6.725245 1.094498 8.323299 6.007764 4.935967 2.504108 3.131976 4.762627 5.808287 3.074059 2.525300 7.764576 6.616337 7.228952 6.690709 7.490174 1.769343 0.000000 9.617927 10.385780 10.159180 5.599018 6.042866 7.670941 6.492002 4.655299 6.541162 6.112120 5.091840 3.472638 5.666256 5.360757 2.173294 6.578363 6.264497 8.144633 7.758233 7.457534 6.353754 1.093098 9.506728 6.129451 4.677576 3.706648 3.765815 4.557060 6.001379 2.489331 2.516120 8.495597 8.030319 6.810908 6.064110 7.230023 1.767965 1.768907 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:4.5406,.1429,-1.269;4.5836,-1.1564,.4696;4.5907,1.0063,.7226;-1.0252,-2.3475,-1.5258;-1.0462,2.3473,1.5367;.3198,-3.4781,-.2604;.3334,3.4764,.3079;-1.6684,.0023,.001;-.1342,-2.4168,-.685;-.1362,2.4152,.7162;-2.4401,-1.1035,.594;-2.4264,1.1094,-.6072;-.3108,.0003,.0116;-3.4472,-.6136,1.6395;-3.4094,.621,-1.6762;.4755,-1.1702,-.2074;.4759,1.168,.2438;2.5604,-.0048,.0364;1.8601,-1.1891,-.1609;1.8616,1.1819,.2169;-4.1522,-1.7997,2.3;-4.0968,1.8082,-2.3531;4.0574,-.0026,-.0032;-1.741,-1.7769,1.0914;-2.9509,-1.6765,-.1847;-1.7166,1.7836,-1.0879;-2.9541,1.6812,.1608;-4.1908,.0374,1.1724;-2.9205,-.0164,2.3902;-4.1645,-.0293,-1.2269;-2.8657,.0234,-2.4144;2.3814,-2.1194,-.3431;2.3843,2.11,.4058;-4.8787,-1.4561,3.0409;-4.6882,-2.401,1.5588;-3.4364,-2.4534,2.8082;-4.6492,2.4105,-1.6249;-3.3681,2.4606,-2.8443;-4.8061,1.4658,-3.111; 0.3598907 0.1653148 0.1379270 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= 2.45D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 5.81D-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= 620 620 620 620 620 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1269.91530517095 -1269.91530517 1 1.265331979350e+03 -7.214393668641e+03 2.560253163408e+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= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 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= 790000000 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= 3.18D+02 1.01D+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= 1.07D+02 1.94D+00. 117 vectors produced by pass 2 Test12= 4.45D-14 1.00D-09 XBig12= 9.85D-01 1.05D-01. 117 vectors produced by pass 3 Test12= 4.45D-14 1.00D-09 XBig12= 4.27D-03 7.36D-03. 117 vectors produced by pass 4 Test12= 4.45D-14 1.00D-09 XBig12= 1.15D-05 2.92D-04. 100 vectors produced by pass 5 Test12= 4.45D-14 1.00D-09 XBig12= 1.73D-08 1.35D-05. 49 vectors produced by pass 6 Test12= 4.45D-14 1.00D-09 XBig12= 3.07D-11 5.50D-07. 3 vectors produced by pass 7 Test12= 4.45D-14 1.00D-09 XBig12= 5.21D-14 2.07D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 737 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 309.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 363.460 0.163 344.274 0.819 14.286 220.094 382.360 0.226 355.751 1.098 4.797 237.259 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT31702.500S 2023-02-24T23:08:47.000 -24.72747 -24.72693 -24.72196 -19.18402 -19.18379 -19.18287 -19.18259 -14.57724 -14.57705 -14.35946 -10.44582 -10.27843 -10.25920 -10.25895 -10.22895 -10.22865 -10.22417 -10.20570 -10.20566 -10.16512 -10.16509 -10.15406 -10.15405 -1.33100 -1.25959 -1.25927 -1.24558 -1.23931 -1.08430 -1.08391 -0.98413 -0.91533 -0.85796 -0.83613 -0.79091 -0.78377 -0.74615 -0.72879 -0.72858 -0.70196 -0.67328 -0.63888 -0.62559 -0.61412 -0.60973 -0.60215 -0.59804 -0.58586 -0.57011 -0.56706 -0.55193 -0.54941 -0.54741 -0.53997 -0.53211 -0.50876 -0.49656 -0.49042 -0.48634 -0.47901 -0.46124 -0.45353 -0.45141 -0.44653 -0.43274 -0.42929 -0.42215 -0.41622 -0.41329 -0.40782 -0.38827 -0.38405 -0.36774 -0.36539 -0.35237 -0.35156 -0.34985 -0.34440 -0.34097 -0.34008 -0.33839 -0.33370 -0.32850 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 -0.086431 -0.122220 -0.128985 -0.032472 -0.033451 -0.042903 -0.042057 0.765191 -0.154645 -0.154334 -0.771022 -0.776719 0.171837 0.055909 0.058168 0.046837 -0.022102 -0.853658 -0.238769 -0.379221 -0.700611 -0.703178 1.295723 0.215833 0.213600 0.217172 0.213250 0.163460 0.163263 0.163627 0.163428 0.212480 0.209554 0.155643 0.150982 0.150082 0.151050 0.150029 0.155655 -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 -0.086431 -0.122220 -0.128985 -0.032472 -0.033451 -0.042903 -0.042057 0.765191 -0.154645 -0.154334 -0.341588 -0.346297 0.171837 0.382633 0.385223 0.046837 -0.022102 -0.853658 -0.026289 -0.169667 -0.243904 -0.246444 1.295723 -0.00000 -1.41976578e+00 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Gaussian 16 24-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=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.1520095999998 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oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/trifluralin/gaussian/water #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction trifluralin CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 2118.9186088235 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 -0.0458964895 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.170922 0.000000 2.171311 2.177467 0.000000 6.102966 6.071187 6.916774 0.000000 6.628952 6.716298 5.851076 5.605338 0.000000 5.651922 4.909516 6.270321 2.165339 6.247433 0.000000 5.594578 6.289145 4.939454 6.254998 2.165166 6.977665 0.000000 6.339139 6.375758 6.380077 2.875147 2.871273 4.016835 4.021206 0.000000 5.361630 5.017931 6.001986 1.227055 5.335136 1.229965 5.994463 2.945602 0.000000 5.565658 5.923977 4.932382 5.338529 1.227147 5.991054 1.230154 2.946378 5.031041 0.000000 7.331716 7.024983 7.341649 2.835940 3.839251 3.739704 5.361841 1.473103 2.945715 4.207663 0.000000 7.064761 7.445374 7.142746 3.841457 2.834425 5.357893 3.749165 1.473109 4.206421 2.949879 2.517983 0.000000 5.019548 5.050031 5.053918 2.895843 2.893975 3.545566 3.547618 1.357701 2.521646 2.521641 2.468134 2.467548 0.000000 8.534420 8.133701 8.250612 4.346375 3.813447 5.099513 5.726571 2.495573 4.430596 4.581369 1.532108 3.009730 3.586671 0.000000 7.974795 8.464783 8.360917 3.810389 4.345984 5.719672 5.108606 2.495370 4.575791 4.433596 3.011221 1.532141 3.582653 3.538240 0.000000 4.401814 4.163543 4.747298 2.318680 4.210683 2.313802 4.677174 2.452491 1.467611 3.752611 3.024458 3.711770 1.426962 4.371321 4.523094 0.000000 4.456571 4.725148 4.145705 4.212298 2.319256 4.676006 2.313638 2.452742 3.753089 1.467411 3.712895 3.025086 1.427000 4.529113 4.368238 2.381319 0.000000 2.376359 2.367960 2.369671 4.559086 4.559647 4.143948 4.141487 4.228987 3.687697 3.686467 5.150038 5.150129 2.871286 6.247537 6.242083 2.400899 2.400744 0.000000 3.191677 2.795723 3.613356 3.395577 4.882012 2.760853 4.931214 3.727780 2.399870 4.212505 4.366799 4.884282 2.481357 5.633853 5.774130 1.385523 2.763255 1.389887 0.000000 3.234898 3.597367 2.781110 4.881344 3.399247 4.931643 2.758291 3.728162 4.212791 2.400275 4.885699 4.367084 2.481456 5.781957 5.628703 2.762923 1.386016 1.388979 2.400914 0.000000 9.595606 8.948630 9.316636 4.971346 5.237127 5.419495 7.205942 3.834271 5.043265 6.033418 2.515227 4.460187 4.820112 1.529755 4.713968 5.300845 5.869797 7.307817 6.525091 7.028157 0.000000 8.863025 9.597218 9.250742 5.233429 4.972725 7.199393 5.430476 3.834095 6.027893 5.047374 4.461915 2.515309 4.816045 4.714665 1.529759 5.863518 5.297531 7.301740 7.019565 6.519209 5.888282 0.000000 1.362644 1.353430 1.352417 5.800892 5.825797 5.110346 5.105741 5.725885 4.885020 4.893838 6.617148 6.606172 4.368249 7.706595 7.677374 3.772969 3.776063 1.497575 2.502173 2.504650 8.713924 8.677151 0.000000 6.979593 6.385271 6.926180 2.772588 4.205911 2.994675 5.702032 2.087993 2.479185 4.504392 1.090648 3.418423 2.523857 2.136560 4.024052 2.639638 3.782226 4.770206 3.857666 4.743174 2.697270 5.501588 6.161804 0.000000 7.785115 7.580692 8.055804 2.440661 4.773050 3.734785 6.130335 2.120789 2.954945 5.047403 1.093396 2.866183 3.133753 2.168773 2.777353 3.463661 4.474129 5.763471 4.835678 5.611771 2.762568 4.261332 7.207742 1.761294 0.000000 6.471295 7.124785 6.607932 4.211334 2.766903 5.702388 3.002692 2.088258 4.506603 2.480237 3.418697 1.090535 2.522940 4.022395 2.136150 3.782236 2.638117 4.770270 4.742256 3.855949 5.499947 2.695674 6.140603 4.174504 3.783046 0.000000 7.783402 8.060076 7.595751 4.774468 2.444802 6.124925 3.748543 2.120653 5.045873 2.964451 2.864768 1.093336 3.136081 2.774149 2.169277 4.475306 3.469207 5.767846 5.614170 4.841855 4.257767 2.764368 7.212774 3.781037 3.375492 1.760953 0.000000 9.066879 8.883065 8.846201 4.794642 3.918763 5.895510 5.748171 2.781288 5.092003 4.722464 2.168251 2.725681 4.050107 1.093097 3.010895 5.013621 4.890654 6.846210 6.316278 6.233305 2.155925 3.946400 8.331677 3.049562 2.513295 3.778787 2.292340 0.000000 8.311601 7.829392 7.761732 4.935659 3.135059 5.432145 5.207988 2.697440 4.793910 4.058002 2.153844 3.239816 3.531130 1.094402 4.144993 4.428496 4.188722 5.964936 5.544143 5.387718 2.169191 5.216569 7.376997 2.485451 3.063801 4.097115 2.802420 1.760575 0.000000 8.706855 8.982062 9.029190 3.913806 4.796859 5.739075 5.905580 2.781926 4.715563 5.096926 2.728244 2.168311 4.047923 3.012008 1.093072 4.885720 5.012970 6.842549 6.227114 6.313904 3.946364 2.156247 8.312525 3.781785 2.296194 3.049217 2.513321 2.400442 3.825135 0.000000 7.495312 8.074785 8.148944 3.130204 4.931765 5.200777 5.437615 2.695963 4.050513 4.792883 3.240617 2.153624 3.523280 4.144591 1.094412 4.178415 4.420714 5.953999 5.374175 5.532958 5.215760 2.169051 7.331084 4.098348 2.805138 2.485593 3.063938 3.823755 4.805090 1.760538 0.000000 3.261536 2.537281 3.973292 3.613252 5.935726 2.470422 5.994230 4.584880 2.556073 5.293659 5.015616 5.797365 3.444798 6.337997 6.543737 2.133486 3.844780 2.155845 1.081873 3.388617 7.055158 7.837931 2.721364 4.378191 5.352933 5.708039 6.570094 7.081078 6.324794 6.928022 6.034395 0.000000 3.365121 3.938323 2.487306 5.935063 3.619850 5.994415 2.466363 4.585929 5.293829 2.557798 5.799736 5.017007 3.445236 6.553353 6.333970 3.844354 2.134372 2.154028 3.388171 1.081752 7.848530 7.050373 2.725736 5.709256 6.568906 4.376701 5.361214 6.936490 6.049810 7.080184 6.314287 4.295206 0.000000 10.481169 9.810017 10.055206 6.041373 5.605033 6.481607 7.678793 4.655483 6.108586 6.548465 3.472526 5.089625 5.671324 2.173228 5.359444 6.269039 6.586453 8.153114 7.465569 7.769528 1.093095 6.353143 9.551651 3.707961 3.764207 6.127035 4.673510 2.488968 2.516075 4.556336 6.000080 8.037406 8.509511 0.000000 9.981886 9.418130 9.919996 4.789029 5.984216 5.435928 7.830966 4.161928 5.076727 6.680300 2.769157 4.704295 5.227046 2.177448 4.607937 5.594479 6.413648 7.784681 6.877974 7.585360 1.094590 5.776745 9.202081 3.048621 2.565705 5.774573 4.650392 2.518462 3.082559 3.695914 4.998564 7.326315 8.467495 1.767950 0.000000 9.327181 8.454067 8.986268 4.960668 5.511451 4.957322 7.458176 4.127521 4.807042 6.242658 2.778019 5.037725 4.859148 2.179641 5.437120 5.103288 5.915792 7.045545 6.202198 6.928122 1.094492 6.725829 8.370665 2.505922 3.129922 6.007384 4.933193 3.073922 2.525788 4.763259 5.808239 6.624830 7.776649 1.768910 1.769356 0.000000 9.472079 10.117016 9.636285 5.981704 4.793918 7.824836 5.449535 4.162646 6.676130 5.084103 4.706593 2.769339 5.225763 4.609338 2.177535 6.410350 5.594858 7.782772 7.580944 6.876910 5.777342 1.094591 9.179214 5.776660 4.654270 3.046493 2.567838 3.696837 4.999967 2.519110 3.082523 8.461168 7.326940 6.064045 5.769590 6.691825 0.000000 8.390484 9.343132 8.841944 5.508643 4.959558 7.452891 4.966724 4.126467 6.237758 4.808777 5.038476 2.777935 4.853448 5.437016 2.179524 5.908360 5.097394 7.037294 6.917690 6.193180 6.725245 1.094498 8.323299 6.007764 4.935967 2.504108 3.131976 4.762627 5.808287 3.074059 2.525300 7.764576 6.616337 7.228952 6.690709 7.490174 1.769343 0.000000 9.617927 10.385780 10.159180 5.599018 6.042866 7.670941 6.492002 4.655299 6.541162 6.112120 5.091840 3.472638 5.666256 5.360757 2.173294 6.578363 6.264497 8.144633 7.758233 7.457534 6.353754 1.093098 9.506728 6.129451 4.677576 3.706648 3.765815 4.557060 6.001379 2.489331 2.516120 8.495597 8.030319 6.810908 6.064110 7.230023 1.767965 1.768907 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:4.5406,.1429,-1.269;4.5836,-1.1564,.4696;4.5907,1.0063,.7226;-1.0252,-2.3475,-1.5258;-1.0462,2.3473,1.5367;.3198,-3.4781,-.2604;.3334,3.4764,.3079;-1.6684,.0023,.001;-.1342,-2.4168,-.685;-.1362,2.4152,.7162;-2.4401,-1.1035,.594;-2.4264,1.1094,-.6072;-.3108,.0003,.0116;-3.4472,-.6136,1.6395;-3.4094,.621,-1.6762;.4755,-1.1702,-.2074;.4759,1.168,.2438;2.5604,-.0048,.0364;1.8601,-1.1891,-.1609;1.8616,1.1819,.2169;-4.1522,-1.7997,2.3;-4.0968,1.8082,-2.3531;4.0574,-.0026,-.0032;-1.741,-1.7769,1.0914;-2.9509,-1.6765,-.1847;-1.7166,1.7836,-1.0879;-2.9541,1.6812,.1608;-4.1908,.0374,1.1724;-2.9205,-.0164,2.3902;-4.1645,-.0293,-1.2269;-2.8657,.0234,-2.4144;2.3814,-2.1194,-.3431;2.3843,2.11,.4058;-4.8787,-1.4561,3.0409;-4.6882,-2.401,1.5588;-3.4364,-2.4534,2.8082;-4.6492,2.4105,-1.6249;-3.3681,2.4606,-2.8443;-4.8061,1.4658,-3.111; 0.3598907 0.1653148 0.1379270 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= 2.45D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 5.81D-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= 620 620 620 620 620 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1269.91530517112 -1269.91530517 1 1.265331978134e+03 -7.214393669289e+03 2.560253165271e+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. PT269.800S 2023-02-24T23:09:22.000 -24.72747 -24.72693 -24.72196 -19.18402 -19.18379 -19.18287 -19.18259 -14.57724 -14.57705 -14.35946 -10.44582 -10.27843 -10.25920 -10.25895 -10.22895 -10.22865 -10.22417 -10.20570 -10.20566 -10.16512 -10.16509 -10.15406 -10.15405 -1.33100 -1.25959 -1.25927 -1.24558 -1.23931 -1.08430 -1.08391 -0.98413 -0.91533 -0.85796 -0.83613 -0.79091 -0.78377 -0.74615 -0.72879 -0.72858 -0.70196 -0.67328 -0.63888 -0.62559 -0.61412 -0.60973 -0.60215 -0.59804 -0.58586 -0.57011 -0.56706 -0.55193 -0.54941 -0.54741 -0.53997 -0.53211 -0.50876 -0.49656 -0.49042 -0.48634 -0.47901 -0.46124 -0.45353 -0.45141 -0.44653 -0.43274 -0.42929 -0.42215 -0.41622 -0.41329 -0.40782 -0.38827 -0.38405 -0.36774 -0.36539 -0.35237 -0.35156 -0.34985 -0.34440 -0.34097 -0.34008 -0.33839 -0.33370 -0.32850 -0.32844 -0.30979 -0.29882 -0.23382 -0.11742 -0.11060 -0.04781 -0.03954 0.00496 0.01451 0.02145 0.02440 0.02773 0.03709 0.04063 0.04165 0.04379 0.05601 0.05774 0.05960 0.06394 0.07077 0.07266 0.07710 0.08385 0.08622 0.08787 0.08813 0.09322 0.09561 0.10199 0.10641 0.10991 0.11532 0.11591 0.11846 0.12418 0.12591 0.12793 0.12894 0.13253 0.14315 0.14547 0.14963 0.15098 0.15766 0.16044 0.16157 0.16318 0.16694 0.16807 0.17456 0.17498 0.18475 0.18681 0.18774 0.19168 0.19410 0.19828 0.20018 0.20130 0.20435 0.20830 0.21344 0.21584 0.21852 0.21873 0.22352 0.22545 0.22659 0.22907 0.23353 0.23689 0.24390 0.24704 0.24808 0.24998 0.25476 0.25815 0.25965 0.26178 0.26454 0.27193 0.27511 0.27720 0.28026 0.28225 0.28383 0.28909 0.29279 0.29931 0.30317 0.30585 0.30814 0.31043 0.32112 0.32194 0.32304 0.33095 0.33582 0.33802 0.34226 0.34423 0.34831 0.35187 0.35394 0.35775 0.35934 0.36428 0.37116 0.37378 0.37775 0.38175 0.38393 0.39130 0.39582 0.40069 0.40636 0.40893 0.41132 0.41778 0.41945 0.43164 0.43620 0.43725 0.44298 0.44826 0.45019 0.45128 0.46040 0.46140 0.46282 0.47493 0.48165 0.48320 0.48623 0.49664 0.49738 0.50529 0.51441 0.51819 0.52361 0.53023 0.55709 0.56398 0.56745 0.57864 0.58736 0.59163 0.60068 0.61215 0.62404 0.62792 0.63324 0.63792 0.64461 0.64689 0.65013 0.65606 0.66903 0.67401 0.67867 0.68228 0.68375 0.69059 0.69543 0.70180 0.70548 0.71852 0.72349 0.72915 0.73079 0.73439 0.73529 0.75144 0.75441 0.75762 0.76122 0.77456 0.78014 0.78524 0.78659 0.79387 0.79501 0.81198 0.81562 0.83769 0.86352 0.86711 0.87669 0.88458 0.89872 0.90600 0.91058 0.91159 0.93154 0.93750 0.95230 0.95341 0.96308 0.97924 0.98367 0.99342 0.99515 1.00128 1.01492 1.02573 1.02853 1.03911 1.06038 1.06753 1.07043 1.08027 1.09093 1.09538 1.10444 1.12243 1.14468 1.15572 1.16859 1.17568 1.18715 1.19445 1.19772 1.20622 1.21749 1.21868 1.23601 1.24129 1.24520 1.25834 1.26742 1.29208 1.30202 1.32192 1.32790 1.34916 1.35941 1.36499 1.37350 1.37647 1.39037 1.40905 1.41915 1.42269 1.43080 1.43477 1.44313 1.44786 1.44977 1.46693 1.46849 1.47885 1.48526 1.49855 1.50394 1.50681 1.51526 1.52030 1.53377 1.54139 1.55714 1.56371 1.56689 1.57173 1.57488 1.58656 1.58962 1.59255 1.61269 1.61805 1.62627 1.63080 1.63575 1.63667 1.64314 1.64777 1.65948 1.66905 1.67928 1.68086 1.69101 1.70731 1.72792 1.73188 1.74143 1.74752 1.75141 1.75287 1.77950 1.78441 1.79071 1.79525 1.80094 1.81553 1.81624 1.82187 1.83112 1.83777 1.84268 1.86197 1.87005 1.88413 1.89502 1.90164 1.90710 1.93960 1.94629 1.95072 1.97029 1.98991 1.99828 2.00124 2.03054 2.05042 2.05682 2.07334 2.08427 2.11854 2.12531 2.13283 2.14061 2.14296 2.14569 2.15434 2.16734 2.17276 2.18922 2.20975 2.21457 2.22851 2.22938 2.23918 2.24388 2.28069 2.30826 2.32053 2.33179 2.33635 2.35878 2.37772 2.38070 2.38906 2.39569 2.43086 2.43321 2.44563 2.46225 2.46730 2.49847 2.50546 2.53308 2.54160 2.54285 2.54976 2.56427 2.57454 2.58499 2.59272 2.59434 2.61298 2.62798 2.64387 2.65738 2.66163 2.66290 2.67761 2.68320 2.69484 2.70608 2.71868 2.72792 2.73062 2.74767 2.75563 2.75683 2.77569 2.79135 2.79662 2.80542 2.80935 2.81560 2.82772 2.83036 2.83566 2.84846 2.86011 2.86846 2.87161 2.88397 2.89671 2.90840 2.92332 2.92725 2.93960 2.97321 2.98296 2.99607 3.00096 3.02858 3.04351 3.05931 3.09577 3.09881 3.13023 3.15226 3.15292 3.18832 3.19119 3.23057 3.26232 3.29463 3.31023 3.33356 3.34994 3.36560 3.38914 3.40909 3.43681 3.46413 3.53735 3.53873 3.55251 3.55721 3.60169 3.61531 3.69017 3.70690 3.72468 3.73886 3.74657 3.75546 3.75642 3.76256 3.77103 3.77815 3.79078 3.80121 3.81480 3.82106 3.82328 3.82412 3.84147 3.86490 3.87293 3.90371 3.91066 3.91674 3.92315 3.95091 3.96687 4.09236 4.10909 4.12228 4.13437 4.15666 4.15937 4.17726 4.19340 4.29491 4.30173 4.52158 4.52178 4.65224 4.71979 4.72923 4.80938 4.86794 4.90163 4.92380 5.04061 5.05652 5.07100 5.09059 5.09279 5.10547 5.10982 5.20665 5.21420 5.68278 5.71593 6.22735 6.23480 6.32209 6.34142 6.36231 6.37809 6.38616 6.40229 6.46477 6.72105 6.72936 23.48210 23.60072 23.86627 23.87585 23.88851 23.92420 23.93753 23.95473 23.97047 23.99252 23.99382 24.05462 24.13659 35.36730 35.39820 35.62575 49.87499 49.87637 49.96681 49.96972 66.74605 66.75526 66.80837 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 -0.086431 -0.122220 -0.128985 -0.032472 -0.033451 -0.042903 -0.042057 0.765191 -0.154645 -0.154334 -0.771022 -0.776719 0.171838 0.055909 0.058168 0.046837 -0.022102 -0.853658 -0.238769 -0.379221 -0.700611 -0.703178 1.295724 0.215833 0.213600 0.217172 0.213250 0.163461 0.163263 0.163627 0.163428 0.212480 0.209554 0.155643 0.150982 0.150082 0.151050 0.150029 0.155655 -0.00000 -3.6087 -0.0195 0.0766 3.6096 -133.6228 -163.2767 -138.1817 -0.0080 0.6206 -9.1863 11.4043 -18.2496 6.8454 -0.0080 0.6206 -9.1863 -53.7774 0.2243 1.2009 34.2785 -0.2652 1.9419 19.1299 -0.5127 -2.1625 20.3956 -6512.3397 -2967.5989 -1199.4207 -0.0278 7.9184 1.1029 -42.0833 5.9615 10.3342 -1451.8895 -1255.7758 -645.1349 9.4133 -6.0263 -1.5976 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-02-24T00:00:00.000 0 Wavefunction trifluralin CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1269.9153052 RMSD=3.953e-09 Dipole=1.4165884,0.0050272,-0.0997808 Quadrupole=8.519174,-15.7044437,7.1852697,0.0479231,0.3804671,1.4961981 PG=C01 [X(C13H16F3N3O4)] 0 -4.3269950257 -0.1920435258 1.4761788155 0 -4.4642259712 -1.0186853518 -0.526502796 0 -4.4646813625 1.1390147727 -0.233768241 0 1.2229805814 -2.6486592956 0.8366488269 0 1.1382632576 2.6598845207 -0.9611283094 0 -0.1906617884 -3.4340737174 -0.603293514 0 -0.1711783202 3.4433704624 0.5749244528 0 1.8128485733 0.0090861147 -0.0879679098 0 0.2922827985 -2.5099733847 0.0491004248 0 0.2691214966 2.5186096702 -0.1064208368 0 2.5457008151 -0.9120635793 -0.9736556635 0 2.6085402894 0.9328826719 0.7387878447 0 0.4562695797 0.0049972571 -0.0329318619 0 3.5059594754 -0.1741821218 -1.912158873 0 3.6372464522 0.1976540275 1.6040386188 0 -0.328754304 -1.1859239241 -0.07373634 0 -0.3304818739 1.1910242078 0.0704643144 0 -2.4127530266 -0.0038035107 0.0807123884 0 -1.7141200014 -1.1974966276 -0.0563853422 0 -1.7131299328 1.1930018859 0.167009576 0 4.1682980972 -1.1564843845 -2.8799093308 0 4.3663997297 1.1817565175 2.5205764832 0 -3.9061261643 -0.0167133684 0.1920726756 0 1.8178333538 -1.4431152398 -1.5882344227 0 3.0881118 -1.6587857189 -0.3873864267 0 1.9284159762 1.4640063697 1.4055750862 0 3.1039114208 1.6794885369 0.1122335986 0 4.2765837922 0.3429547049 -1.3346043369 0 2.9491601449 0.588985963 -2.464666539 0 4.3643009928 -0.3180303067 0.9713716532 0 3.1242547586 -0.5665536089 2.1961230398 0 -2.2340981872 -2.1457552546 -0.0860023816 0 -2.2362110339 2.1370549213 0.2400725452 0 4.8615624004 -0.6369733114 -3.5465041828 0 4.7338443641 -1.9212068227 -2.3381664315 0 3.423422066 -1.6658398622 -3.4992878901 0 4.8885529389 1.9480120064 1.9389090997 0 3.6676179387 1.6891136958 3.1930481271 0 5.1081346687 0.6641714752 3.134415971 Gaussian 16 24-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=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-4.327,-.192,1.4762;-4.4642,-1.0187,-.5265;-4.4647,1.139,-.2338;1.223,-2.6487,.8366;1.1383,2.6599,-.9611;-.1907,-3.4341,-.6033;-.1712,3.4434,.5749;1.8128,.0091,-.088;.2923,-2.51,.0491;.2691,2.5186,-.1064;2.5457,-.9121,-.9737;2.6085,.9329,.7388;.4563,.005,-.0329;3.506,-.1742,-1.9122;3.6372,.1977,1.604;-.3288,-1.1859,-.0737;-.3305,1.191,.0705;-2.4128,-.0038,.0807;-1.7141,-1.1975,-.0564;-1.7131,1.193,.167;4.1683,-1.1565,-2.8799;4.3664,1.1818,2.5206;-3.9061,-.0167,.1921;1.8178,-1.4431,-1.5882;3.0881,-1.6588,-.3874;1.9284,1.464,1.4056;3.1039,1.6795,.1122;4.2766,.343,-1.3346;2.9492,.589,-2.4647;4.3643,-.318,.9714;3.1243,-.5666,2.1961;-2.2341,-2.1458,-.086;-2.2362,2.1371,.2401;4.8616,-.637,-3.5465;4.7338,-1.9212,-2.3382;3.4234,-1.6658,-3.4993;4.8886,1.948,1.9389;3.6676,1.6891,3.193;5.1081,.6642,3.1344; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/trifluralin/gaussian/water #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum trifluralin CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 2118.9186088235 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 -0.0458964895 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.170922 0.000000 2.171311 2.177467 0.000000 6.102966 6.071187 6.916774 0.000000 6.628952 6.716298 5.851076 5.605338 0.000000 5.651922 4.909516 6.270321 2.165339 6.247433 0.000000 5.594578 6.289145 4.939454 6.254998 2.165166 6.977665 0.000000 6.339139 6.375758 6.380077 2.875147 2.871273 4.016835 4.021206 0.000000 5.361630 5.017931 6.001986 1.227055 5.335136 1.229965 5.994463 2.945602 0.000000 5.565658 5.923977 4.932382 5.338529 1.227147 5.991054 1.230154 2.946378 5.031041 0.000000 7.331716 7.024983 7.341649 2.835940 3.839251 3.739704 5.361841 1.473103 2.945715 4.207663 0.000000 7.064761 7.445374 7.142746 3.841457 2.834425 5.357893 3.749165 1.473109 4.206421 2.949879 2.517983 0.000000 5.019548 5.050031 5.053918 2.895843 2.893975 3.545566 3.547618 1.357701 2.521646 2.521641 2.468134 2.467548 0.000000 8.534420 8.133701 8.250612 4.346375 3.813447 5.099513 5.726571 2.495573 4.430596 4.581369 1.532108 3.009730 3.586671 0.000000 7.974795 8.464783 8.360917 3.810389 4.345984 5.719672 5.108606 2.495370 4.575791 4.433596 3.011221 1.532141 3.582653 3.538240 0.000000 4.401814 4.163543 4.747298 2.318680 4.210683 2.313802 4.677174 2.452491 1.467611 3.752611 3.024458 3.711770 1.426962 4.371321 4.523094 0.000000 4.456571 4.725148 4.145705 4.212298 2.319256 4.676006 2.313638 2.452742 3.753089 1.467411 3.712895 3.025086 1.427000 4.529113 4.368238 2.381319 0.000000 2.376359 2.367960 2.369671 4.559086 4.559647 4.143948 4.141487 4.228987 3.687697 3.686467 5.150038 5.150129 2.871286 6.247537 6.242083 2.400899 2.400744 0.000000 3.191677 2.795723 3.613356 3.395577 4.882012 2.760853 4.931214 3.727780 2.399870 4.212505 4.366799 4.884282 2.481357 5.633853 5.774130 1.385523 2.763255 1.389887 0.000000 3.234898 3.597367 2.781110 4.881344 3.399247 4.931643 2.758291 3.728162 4.212791 2.400275 4.885699 4.367084 2.481456 5.781957 5.628703 2.762923 1.386016 1.388979 2.400914 0.000000 9.595606 8.948630 9.316636 4.971346 5.237127 5.419495 7.205942 3.834271 5.043265 6.033418 2.515227 4.460187 4.820112 1.529755 4.713968 5.300845 5.869797 7.307817 6.525091 7.028157 0.000000 8.863025 9.597218 9.250742 5.233429 4.972725 7.199393 5.430476 3.834095 6.027893 5.047374 4.461915 2.515309 4.816045 4.714665 1.529759 5.863518 5.297531 7.301740 7.019565 6.519209 5.888282 0.000000 1.362644 1.353430 1.352417 5.800892 5.825797 5.110346 5.105741 5.725885 4.885020 4.893838 6.617148 6.606172 4.368249 7.706595 7.677374 3.772969 3.776063 1.497575 2.502173 2.504650 8.713924 8.677151 0.000000 6.979593 6.385271 6.926180 2.772588 4.205911 2.994675 5.702032 2.087993 2.479185 4.504392 1.090648 3.418423 2.523857 2.136560 4.024052 2.639638 3.782226 4.770206 3.857666 4.743174 2.697270 5.501588 6.161804 0.000000 7.785115 7.580692 8.055804 2.440661 4.773050 3.734785 6.130335 2.120789 2.954945 5.047403 1.093396 2.866183 3.133753 2.168773 2.777353 3.463661 4.474129 5.763471 4.835678 5.611771 2.762568 4.261332 7.207742 1.761294 0.000000 6.471295 7.124785 6.607932 4.211334 2.766903 5.702388 3.002692 2.088258 4.506603 2.480237 3.418697 1.090535 2.522940 4.022395 2.136150 3.782236 2.638117 4.770270 4.742256 3.855949 5.499947 2.695674 6.140603 4.174504 3.783046 0.000000 7.783402 8.060076 7.595751 4.774468 2.444802 6.124925 3.748543 2.120653 5.045873 2.964451 2.864768 1.093336 3.136081 2.774149 2.169277 4.475306 3.469207 5.767846 5.614170 4.841855 4.257767 2.764368 7.212774 3.781037 3.375492 1.760953 0.000000 9.066879 8.883065 8.846201 4.794642 3.918763 5.895510 5.748171 2.781288 5.092003 4.722464 2.168251 2.725681 4.050107 1.093097 3.010895 5.013621 4.890654 6.846210 6.316278 6.233305 2.155925 3.946400 8.331677 3.049562 2.513295 3.778787 2.292340 0.000000 8.311601 7.829392 7.761732 4.935659 3.135059 5.432145 5.207988 2.697440 4.793910 4.058002 2.153844 3.239816 3.531130 1.094402 4.144993 4.428496 4.188722 5.964936 5.544143 5.387718 2.169191 5.216569 7.376997 2.485451 3.063801 4.097115 2.802420 1.760575 0.000000 8.706855 8.982062 9.029190 3.913806 4.796859 5.739075 5.905580 2.781926 4.715563 5.096926 2.728244 2.168311 4.047923 3.012008 1.093072 4.885720 5.012970 6.842549 6.227114 6.313904 3.946364 2.156247 8.312525 3.781785 2.296194 3.049217 2.513321 2.400442 3.825135 0.000000 7.495312 8.074785 8.148944 3.130204 4.931765 5.200777 5.437615 2.695963 4.050513 4.792883 3.240617 2.153624 3.523280 4.144591 1.094412 4.178415 4.420714 5.953999 5.374175 5.532958 5.215760 2.169051 7.331084 4.098348 2.805138 2.485593 3.063938 3.823755 4.805090 1.760538 0.000000 3.261536 2.537281 3.973292 3.613252 5.935726 2.470422 5.994230 4.584880 2.556073 5.293659 5.015616 5.797365 3.444798 6.337997 6.543737 2.133486 3.844780 2.155845 1.081873 3.388617 7.055158 7.837931 2.721364 4.378191 5.352933 5.708039 6.570094 7.081078 6.324794 6.928022 6.034395 0.000000 3.365121 3.938323 2.487306 5.935063 3.619850 5.994415 2.466363 4.585929 5.293829 2.557798 5.799736 5.017007 3.445236 6.553353 6.333970 3.844354 2.134372 2.154028 3.388171 1.081752 7.848530 7.050373 2.725736 5.709256 6.568906 4.376701 5.361214 6.936490 6.049810 7.080184 6.314287 4.295206 0.000000 10.481169 9.810017 10.055206 6.041373 5.605033 6.481607 7.678793 4.655483 6.108586 6.548465 3.472526 5.089625 5.671324 2.173228 5.359444 6.269039 6.586453 8.153114 7.465569 7.769528 1.093095 6.353143 9.551651 3.707961 3.764207 6.127035 4.673510 2.488968 2.516075 4.556336 6.000080 8.037406 8.509511 0.000000 9.981886 9.418130 9.919996 4.789029 5.984216 5.435928 7.830966 4.161928 5.076727 6.680300 2.769157 4.704295 5.227046 2.177448 4.607937 5.594479 6.413648 7.784681 6.877974 7.585360 1.094590 5.776745 9.202081 3.048621 2.565705 5.774573 4.650392 2.518462 3.082559 3.695914 4.998564 7.326315 8.467495 1.767950 0.000000 9.327181 8.454067 8.986268 4.960668 5.511451 4.957322 7.458176 4.127521 4.807042 6.242658 2.778019 5.037725 4.859148 2.179641 5.437120 5.103288 5.915792 7.045545 6.202198 6.928122 1.094492 6.725829 8.370665 2.505922 3.129922 6.007384 4.933193 3.073922 2.525788 4.763259 5.808239 6.624830 7.776649 1.768910 1.769356 0.000000 9.472079 10.117016 9.636285 5.981704 4.793918 7.824836 5.449535 4.162646 6.676130 5.084103 4.706593 2.769339 5.225763 4.609338 2.177535 6.410350 5.594858 7.782772 7.580944 6.876910 5.777342 1.094591 9.179214 5.776660 4.654270 3.046493 2.567838 3.696837 4.999967 2.519110 3.082523 8.461168 7.326940 6.064045 5.769590 6.691825 0.000000 8.390484 9.343132 8.841944 5.508643 4.959558 7.452891 4.966724 4.126467 6.237758 4.808777 5.038476 2.777935 4.853448 5.437016 2.179524 5.908360 5.097394 7.037294 6.917690 6.193180 6.725245 1.094498 8.323299 6.007764 4.935967 2.504108 3.131976 4.762627 5.808287 3.074059 2.525300 7.764576 6.616337 7.228952 6.690709 7.490174 1.769343 0.000000 9.617927 10.385780 10.159180 5.599018 6.042866 7.670941 6.492002 4.655299 6.541162 6.112120 5.091840 3.472638 5.666256 5.360757 2.173294 6.578363 6.264497 8.144633 7.758233 7.457534 6.353754 1.093098 9.506728 6.129451 4.677576 3.706648 3.765815 4.557060 6.001379 2.489331 2.516120 8.495597 8.030319 6.810908 6.064110 7.230023 1.767965 1.768907 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:4.5406,.1429,-1.269;4.5836,-1.1564,.4696;4.5907,1.0063,.7226;-1.0252,-2.3475,-1.5258;-1.0462,2.3473,1.5367;.3198,-3.4781,-.2604;.3334,3.4764,.3079;-1.6684,.0023,.001;-.1342,-2.4168,-.685;-.1362,2.4152,.7162;-2.4401,-1.1035,.594;-2.4264,1.1094,-.6072;-.3108,.0003,.0116;-3.4472,-.6136,1.6395;-3.4094,.621,-1.6762;.4755,-1.1702,-.2074;.4759,1.168,.2438;2.5604,-.0048,.0364;1.8601,-1.1891,-.1609;1.8616,1.1819,.2169;-4.1522,-1.7997,2.3;-4.0968,1.8082,-2.3531;4.0574,-.0026,-.0032;-1.741,-1.7769,1.0914;-2.9509,-1.6765,-.1847;-1.7166,1.7836,-1.0879;-2.9541,1.6812,.1608;-4.1908,.0374,1.1724;-2.9205,-.0164,2.3902;-4.1645,-.0293,-1.2269;-2.8657,.0234,-2.4144;2.3814,-2.1194,-.3431;2.3843,2.11,.4058;-4.8787,-1.4561,3.0409;-4.6882,-2.401,1.5588;-3.4364,-2.4534,2.8082;-4.6492,2.4105,-1.6249;-3.3681,2.4606,-2.8443;-4.8061,1.4658,-3.111; 0.3598907 0.1653148 0.1379270 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= 2.45D-06 NBF= 602 NBsUse= 598 1.00D-06 EigRej= 5.81D-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= 620 620 620 620 620 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1269.91530517112 -1269.91530517 1 1.265331978134e+03 -7.214393669289e+03 2.560253165271e+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 2.4117 514.09 0.0647 0.000 87 88 0.70512 -1269.82667648 2 Singlet-A 2.6634 465.51 0.0238 0.000 87 89 0.70433 3 Singlet-A 3.8059 325.77 0.0252 0.000 79 88 0.11210 79 89 -0.14706 84 88 0.28560 84 89 -0.20280 85 88 0.26831 85 89 -0.16424 86 88 -0.28410 86 89 0.36939 4 Singlet-A 3.8096 325.46 0.0180 0.000 79 88 -0.15681 79 89 -0.10753 83 88 -0.20046 83 89 -0.18362 84 88 0.10937 84 89 0.18308 85 88 0.18106 85 89 0.23461 86 88 0.39589 86 89 0.27029 5 Singlet-A 4.2993 288.38 0.0031 0.000 75 89 0.10094 77 89 0.10510 78 88 -0.12458 79 89 -0.11900 80 88 0.14153 85 88 0.48559 86 89 -0.36597 87 91 0.16965 6 Singlet-A 4.4059 281.40 0.0294 0.000 75 88 -0.11237 77 88 -0.10579 78 89 0.14389 79 88 0.15835 80 89 -0.13009 83 88 0.14427 85 89 -0.36128 86 88 0.32134 87 90 0.37184 7 Singlet-A 4.4718 277.26 0.0012 0.000 84 88 0.13714 85 88 -0.13550 87 91 0.65575 8 Singlet-A 4.5168 274.50 0.1236 0.000 75 88 0.13244 77 88 0.28667 78 89 -0.17849 80 89 0.17768 83 89 0.10732 84 89 -0.22566 85 89 0.21363 87 90 0.44521 9 Singlet-A 4.5979 269.65 0.0412 0.000 75 89 0.14756 77 89 0.31060 78 88 -0.26440 80 88 0.23420 82 88 0.11148 83 88 0.13076 84 88 -0.26175 85 88 -0.12188 86 89 0.31838 87 91 0.13663 10 Singlet-A 4.6784 265.01 0.1981 0.000 75 88 0.11149 77 88 0.22429 78 89 -0.16434 80 89 0.16404 84 89 -0.20719 85 89 -0.27151 86 88 0.34434 87 90 -0.33671 PT11966.300S 2023-02-24T23:34:20.000 -24.72747 -24.72693 -24.72196 -19.18402 -19.18379 -19.18287 -19.18259 -14.57724 -14.57705 -14.35946 -10.44582 -10.27843 -10.25920 -10.25895 -10.22895 -10.22865 -10.22417 -10.20570 -10.20566 -10.16512 -10.16509 -10.15406 -10.15405 -1.33100 -1.25959 -1.25927 -1.24558 -1.23931 -1.08430 -1.08391 -0.98413 -0.91533 -0.85796 -0.83613 -0.79091 -0.78377 -0.74615 -0.72879 -0.72858 -0.70196 -0.67328 -0.63888 -0.62559 -0.61412 -0.60973 -0.60215 -0.59804 -0.58586 -0.57011 -0.56706 -0.55193 -0.54941 -0.54741 -0.53997 -0.53211 -0.50876 -0.49656 -0.49042 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0.32194 0.32304 0.33095 0.33582 0.33802 0.34226 0.34423 0.34831 0.35187 0.35394 0.35775 0.35934 0.36428 0.37116 0.37378 0.37775 0.38175 0.38393 0.39130 0.39582 0.40069 0.40636 0.40893 0.41132 0.41778 0.41945 0.43164 0.43620 0.43725 0.44298 0.44826 0.45019 0.45128 0.46040 0.46140 0.46282 0.47493 0.48165 0.48320 0.48623 0.49664 0.49738 0.50529 0.51441 0.51819 0.52361 0.53023 0.55709 0.56398 0.56745 0.57864 0.58736 0.59163 0.60068 0.61215 0.62404 0.62792 0.63324 0.63792 0.64461 0.64689 0.65013 0.65606 0.66903 0.67401 0.67867 0.68228 0.68375 0.69059 0.69543 0.70180 0.70548 0.71852 0.72349 0.72915 0.73079 0.73439 0.73529 0.75144 0.75441 0.75762 0.76122 0.77456 0.78014 0.78524 0.78659 0.79387 0.79501 0.81198 0.81562 0.83769 0.86352 0.86711 0.87669 0.88458 0.89872 0.90600 0.91058 0.91159 0.93154 0.93750 0.95230 0.95341 0.96308 0.97924 0.98367 0.99342 0.99515 1.00128 1.01492 1.02573 1.02853 1.03911 1.06038 1.06753 1.07043 1.08027 1.09093 1.09538 1.10444 1.12243 1.14468 1.15572 1.16859 1.17568 1.18715 1.19445 1.19772 1.20622 1.21749 1.21868 1.23601 1.24129 1.24520 1.25834 1.26742 1.29208 1.30202 1.32192 1.32790 1.34916 1.35941 1.36499 1.37350 1.37647 1.39037 1.40905 1.41915 1.42269 1.43080 1.43477 1.44313 1.44786 1.44977 1.46693 1.46849 1.47885 1.48526 1.49855 1.50394 1.50681 1.51526 1.52030 1.53377 1.54139 1.55714 1.56371 1.56689 1.57173 1.57488 1.58656 1.58962 1.59255 1.61269 1.61805 1.62627 1.63080 1.63575 1.63667 1.64314 1.64777 1.65948 1.66905 1.67928 1.68086 1.69101 1.70731 1.72792 1.73188 1.74143 1.74752 1.75141 1.75287 1.77950 1.78441 1.79071 1.79525 1.80094 1.81553 1.81624 1.82187 1.83112 1.83777 1.84268 1.86197 1.87005 1.88413 1.89502 1.90164 1.90710 1.93960 1.94629 1.95072 1.97029 1.98991 1.99828 2.00124 2.03054 2.05042 2.05682 2.07334 2.08427 2.11854 2.12531 2.13283 2.14061 2.14296 2.14569 2.15434 2.16734 2.17276 2.18922 2.20975 2.21457 2.22851 2.22938 2.23918 2.24388 2.28069 2.30826 2.32053 2.33179 2.33635 2.35878 2.37772 2.38070 2.38906 2.39569 2.43086 2.43321 2.44563 2.46225 2.46730 2.49847 2.50546 2.53308 2.54160 2.54285 2.54976 2.56427 2.57454 2.58499 2.59272 2.59434 2.61298 2.62798 2.64387 2.65738 2.66163 2.66290 2.67761 2.68320 2.69484 2.70608 2.71868 2.72792 2.73062 2.74767 2.75563 2.75683 2.77569 2.79135 2.79662 2.80542 2.80935 2.81560 2.82772 2.83036 2.83566 2.84846 2.86011 2.86846 2.87161 2.88397 2.89671 2.90840 2.92332 2.92725 2.93960 2.97321 2.98296 2.99607 3.00096 3.02858 3.04351 3.05931 3.09577 3.09881 3.13023 3.15226 3.15292 3.18832 3.19119 3.23057 3.26232 3.29463 3.31023 3.33356 3.34994 3.36560 3.38914 3.40909 3.43681 3.46413 3.53735 3.53873 3.55251 3.55721 3.60169 3.61531 3.69017 3.70690 3.72468 3.73886 3.74657 3.75546 3.75642 3.76256 3.77103 3.77815 3.79078 3.80121 3.81480 3.82106 3.82328 3.82412 3.84147 3.86490 3.87293 3.90371 3.91066 3.91674 3.92315 3.95091 3.96687 4.09236 4.10909 4.12228 4.13437 4.15666 4.15937 4.17726 4.19340 4.29491 4.30173 4.52158 4.52178 4.65224 4.71979 4.72923 4.80938 4.86794 4.90163 4.92380 5.04061 5.05652 5.07100 5.09059 5.09279 5.10547 5.10982 5.20665 5.21420 5.68278 5.71593 6.22735 6.23480 6.32209 6.34142 6.36231 6.37809 6.38616 6.40229 6.46477 6.72105 6.72936 23.48210 23.60072 23.86627 23.87585 23.88851 23.92420 23.93753 23.95473 23.97047 23.99252 23.99382 24.05462 24.13659 35.36730 35.39820 35.62575 49.87499 49.87637 49.96681 49.96972 66.74605 66.75526 66.80837 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 -0.086431 -0.122220 -0.128985 -0.032472 -0.033451 -0.042903 -0.042057 0.765191 -0.154645 -0.154334 -0.771022 -0.776719 0.171838 0.055909 0.058168 0.046837 -0.022102 -0.853658 -0.238769 -0.379221 -0.700611 -0.703178 1.295724 0.215833 0.213600 0.217172 0.213250 0.163461 0.163263 0.163627 0.163428 0.212480 0.209554 0.155643 0.150982 0.150082 0.151050 0.150029 0.155655 -0.00000 -3.6087 -0.0195 0.0766 3.6096 -133.6228 -163.2767 -138.1817 -0.0080 0.6206 -9.1863 11.4043 -18.2496 6.8454 -0.0080 0.6206 -9.1863 -53.7774 0.2243 1.2009 34.2785 -0.2652 1.9419 19.1299 -0.5127 -2.1625 20.3956 -6512.3397 -2967.5989 -1199.4207 -0.0278 7.9184 1.1029 -42.0833 5.9615 10.3342 -1451.8895 -1255.7758 -645.1349 9.4133 -6.0263 -1.5976 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-02-24T00:00:00.000 0 Electronic spectrum trifluralin CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1269.9153052 RMSD=4.832e-09 PG=C01 [X(C13H16F3N3O4)] 0 -4.3269950257 -0.1920435258 1.4761788155 0 -4.4642259712 -1.0186853518 -0.526502796 0 -4.4646813625 1.1390147727 -0.233768241 0 1.2229805814 -2.6486592956 0.8366488269 0 1.1382632576 2.6598845207 -0.9611283094 0 -0.1906617884 -3.4340737174 -0.603293514 0 -0.1711783202 3.4433704624 0.5749244528 0 1.8128485733 0.0090861147 -0.0879679098 0 0.2922827985 -2.5099733847 0.0491004248 0 0.2691214966 2.5186096702 -0.1064208368 0 2.5457008151 -0.9120635793 -0.9736556635 0 2.6085402894 0.9328826719 0.7387878447 0 0.4562695797 0.0049972571 -0.0329318619 0 3.5059594754 -0.1741821218 -1.912158873 0 3.6372464522 0.1976540275 1.6040386188 0 -0.328754304 -1.1859239241 -0.07373634 0 -0.3304818739 1.1910242078 0.0704643144 0 -2.4127530266 -0.0038035107 0.0807123884 0 -1.7141200014 -1.1974966276 -0.0563853422 0 -1.7131299328 1.1930018859 0.167009576 0 4.1682980972 -1.1564843845 -2.8799093308 0 4.3663997297 1.1817565175 2.5205764832 0 -3.9061261643 -0.0167133684 0.1920726756 0 1.8178333538 -1.4431152398 -1.5882344227 0 3.0881118 -1.6587857189 -0.3873864267 0 1.9284159762 1.4640063697 1.4055750862 0 3.1039114208 1.6794885369 0.1122335986 0 4.2765837922 0.3429547049 -1.3346043369 0 2.9491601449 0.588985963 -2.464666539 0 4.3643009928 -0.3180303067 0.9713716532 0 3.1242547586 -0.5665536089 2.1961230398 0 -2.2340981872 -2.1457552546 -0.0860023816 0 -2.2362110339 2.1370549213 0.2400725452 0 4.8615624004 -0.6369733114 -3.5465041828 0 4.7338443641 -1.9212068227 -2.3381664315 0 3.423422066 -1.6658398622 -3.4992878901 0 4.8885529389 1.9480120064 1.9389090997 0 3.6676179387 1.6891136958 3.1930481271 0 5.1081346687 0.6641714752 3.134415971 Gaussian 16 24-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=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-4.327,-.192,1.4762;-4.4642,-1.0187,-.5265;-4.4647,1.139,-.2338;1.223,-2.6487,.8366;1.1383,2.6599,-.9611;-.1907,-3.4341,-.6033;-.1712,3.4434,.5749;1.8128,.0091,-.088;.2923,-2.51,.0491;.2691,2.5186,-.1064;2.5457,-.9121,-.9737;2.6085,.9329,.7388;.4563,.005,-.0329;3.506,-.1742,-1.9122;3.6372,.1977,1.604;-.3288,-1.1859,-.0737;-.3305,1.191,.0705;-2.4128,-.0038,.0807;-1.7141,-1.1975,-.0564;-1.7131,1.193,.167;4.1683,-1.1565,-2.8799;4.3664,1.1818,2.5206;-3.9061,-.0167,.1921;1.8178,-1.4431,-1.5882;3.0881,-1.6588,-.3874;1.9284,1.464,1.4056;3.1039,1.6795,.1122;4.2766,.343,-1.3346;2.9492,.589,-2.4647;4.3643,-.318,.9714;3.1243,-.5666,2.1961;-2.2341,-2.1458,-.086;-2.2362,2.1371,.2401;4.8616,-.637,-3.5465;4.7338,-1.9212,-2.3382;3.4234,-1.6658,-3.4993;4.8886,1.948,1.9389;3.6676,1.6891,3.193;5.1081,.6642,3.1344; oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/trifluralin/gaussian/water #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point trifluralin CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 2118.9186088235 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 -0.0458964895 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.170922 0.000000 2.171311 2.177467 0.000000 6.102966 6.071187 6.916774 0.000000 6.628952 6.716298 5.851076 5.605338 0.000000 5.651922 4.909516 6.270321 2.165339 6.247433 0.000000 5.594578 6.289145 4.939454 6.254998 2.165166 6.977665 0.000000 6.339139 6.375758 6.380077 2.875147 2.871273 4.016835 4.021206 0.000000 5.361630 5.017931 6.001986 1.227055 5.335136 1.229965 5.994463 2.945602 0.000000 5.565658 5.923977 4.932382 5.338529 1.227147 5.991054 1.230154 2.946378 5.031041 0.000000 7.331716 7.024983 7.341649 2.835940 3.839251 3.739704 5.361841 1.473103 2.945715 4.207663 0.000000 7.064761 7.445374 7.142746 3.841457 2.834425 5.357893 3.749165 1.473109 4.206421 2.949879 2.517983 0.000000 5.019548 5.050031 5.053918 2.895843 2.893975 3.545566 3.547618 1.357701 2.521646 2.521641 2.468134 2.467548 0.000000 8.534420 8.133701 8.250612 4.346375 3.813447 5.099513 5.726571 2.495573 4.430596 4.581369 1.532108 3.009730 3.586671 0.000000 7.974795 8.464783 8.360917 3.810389 4.345984 5.719672 5.108606 2.495370 4.575791 4.433596 3.011221 1.532141 3.582653 3.538240 0.000000 4.401814 4.163543 4.747298 2.318680 4.210683 2.313802 4.677174 2.452491 1.467611 3.752611 3.024458 3.711770 1.426962 4.371321 4.523094 0.000000 4.456571 4.725148 4.145705 4.212298 2.319256 4.676006 2.313638 2.452742 3.753089 1.467411 3.712895 3.025086 1.427000 4.529113 4.368238 2.381319 0.000000 2.376359 2.367960 2.369671 4.559086 4.559647 4.143948 4.141487 4.228987 3.687697 3.686467 5.150038 5.150129 2.871286 6.247537 6.242083 2.400899 2.400744 0.000000 3.191677 2.795723 3.613356 3.395577 4.882012 2.760853 4.931214 3.727780 2.399870 4.212505 4.366799 4.884282 2.481357 5.633853 5.774130 1.385523 2.763255 1.389887 0.000000 3.234898 3.597367 2.781110 4.881344 3.399247 4.931643 2.758291 3.728162 4.212791 2.400275 4.885699 4.367084 2.481456 5.781957 5.628703 2.762923 1.386016 1.388979 2.400914 0.000000 9.595606 8.948630 9.316636 4.971346 5.237127 5.419495 7.205942 3.834271 5.043265 6.033418 2.515227 4.460187 4.820112 1.529755 4.713968 5.300845 5.869797 7.307817 6.525091 7.028157 0.000000 8.863025 9.597218 9.250742 5.233429 4.972725 7.199393 5.430476 3.834095 6.027893 5.047374 4.461915 2.515309 4.816045 4.714665 1.529759 5.863518 5.297531 7.301740 7.019565 6.519209 5.888282 0.000000 1.362644 1.353430 1.352417 5.800892 5.825797 5.110346 5.105741 5.725885 4.885020 4.893838 6.617148 6.606172 4.368249 7.706595 7.677374 3.772969 3.776063 1.497575 2.502173 2.504650 8.713924 8.677151 0.000000 6.979593 6.385271 6.926180 2.772588 4.205911 2.994675 5.702032 2.087993 2.479185 4.504392 1.090648 3.418423 2.523857 2.136560 4.024052 2.639638 3.782226 4.770206 3.857666 4.743174 2.697270 5.501588 6.161804 0.000000 7.785115 7.580692 8.055804 2.440661 4.773050 3.734785 6.130335 2.120789 2.954945 5.047403 1.093396 2.866183 3.133753 2.168773 2.777353 3.463661 4.474129 5.763471 4.835678 5.611771 2.762568 4.261332 7.207742 1.761294 0.000000 6.471295 7.124785 6.607932 4.211334 2.766903 5.702388 3.002692 2.088258 4.506603 2.480237 3.418697 1.090535 2.522940 4.022395 2.136150 3.782236 2.638117 4.770270 4.742256 3.855949 5.499947 2.695674 6.140603 4.174504 3.783046 0.000000 7.783402 8.060076 7.595751 4.774468 2.444802 6.124925 3.748543 2.120653 5.045873 2.964451 2.864768 1.093336 3.136081 2.774149 2.169277 4.475306 3.469207 5.767846 5.614170 4.841855 4.257767 2.764368 7.212774 3.781037 3.375492 1.760953 0.000000 9.066879 8.883065 8.846201 4.794642 3.918763 5.895510 5.748171 2.781288 5.092003 4.722464 2.168251 2.725681 4.050107 1.093097 3.010895 5.013621 4.890654 6.846210 6.316278 6.233305 2.155925 3.946400 8.331677 3.049562 2.513295 3.778787 2.292340 0.000000 8.311601 7.829392 7.761732 4.935659 3.135059 5.432145 5.207988 2.697440 4.793910 4.058002 2.153844 3.239816 3.531130 1.094402 4.144993 4.428496 4.188722 5.964936 5.544143 5.387718 2.169191 5.216569 7.376997 2.485451 3.063801 4.097115 2.802420 1.760575 0.000000 8.706855 8.982062 9.029190 3.913806 4.796859 5.739075 5.905580 2.781926 4.715563 5.096926 2.728244 2.168311 4.047923 3.012008 1.093072 4.885720 5.012970 6.842549 6.227114 6.313904 3.946364 2.156247 8.312525 3.781785 2.296194 3.049217 2.513321 2.400442 3.825135 0.000000 7.495312 8.074785 8.148944 3.130204 4.931765 5.200777 5.437615 2.695963 4.050513 4.792883 3.240617 2.153624 3.523280 4.144591 1.094412 4.178415 4.420714 5.953999 5.374175 5.532958 5.215760 2.169051 7.331084 4.098348 2.805138 2.485593 3.063938 3.823755 4.805090 1.760538 0.000000 3.261536 2.537281 3.973292 3.613252 5.935726 2.470422 5.994230 4.584880 2.556073 5.293659 5.015616 5.797365 3.444798 6.337997 6.543737 2.133486 3.844780 2.155845 1.081873 3.388617 7.055158 7.837931 2.721364 4.378191 5.352933 5.708039 6.570094 7.081078 6.324794 6.928022 6.034395 0.000000 3.365121 3.938323 2.487306 5.935063 3.619850 5.994415 2.466363 4.585929 5.293829 2.557798 5.799736 5.017007 3.445236 6.553353 6.333970 3.844354 2.134372 2.154028 3.388171 1.081752 7.848530 7.050373 2.725736 5.709256 6.568906 4.376701 5.361214 6.936490 6.049810 7.080184 6.314287 4.295206 0.000000 10.481169 9.810017 10.055206 6.041373 5.605033 6.481607 7.678793 4.655483 6.108586 6.548465 3.472526 5.089625 5.671324 2.173228 5.359444 6.269039 6.586453 8.153114 7.465569 7.769528 1.093095 6.353143 9.551651 3.707961 3.764207 6.127035 4.673510 2.488968 2.516075 4.556336 6.000080 8.037406 8.509511 0.000000 9.981886 9.418130 9.919996 4.789029 5.984216 5.435928 7.830966 4.161928 5.076727 6.680300 2.769157 4.704295 5.227046 2.177448 4.607937 5.594479 6.413648 7.784681 6.877974 7.585360 1.094590 5.776745 9.202081 3.048621 2.565705 5.774573 4.650392 2.518462 3.082559 3.695914 4.998564 7.326315 8.467495 1.767950 0.000000 9.327181 8.454067 8.986268 4.960668 5.511451 4.957322 7.458176 4.127521 4.807042 6.242658 2.778019 5.037725 4.859148 2.179641 5.437120 5.103288 5.915792 7.045545 6.202198 6.928122 1.094492 6.725829 8.370665 2.505922 3.129922 6.007384 4.933193 3.073922 2.525788 4.763259 5.808239 6.624830 7.776649 1.768910 1.769356 0.000000 9.472079 10.117016 9.636285 5.981704 4.793918 7.824836 5.449535 4.162646 6.676130 5.084103 4.706593 2.769339 5.225763 4.609338 2.177535 6.410350 5.594858 7.782772 7.580944 6.876910 5.777342 1.094591 9.179214 5.776660 4.654270 3.046493 2.567838 3.696837 4.999967 2.519110 3.082523 8.461168 7.326940 6.064045 5.769590 6.691825 0.000000 8.390484 9.343132 8.841944 5.508643 4.959558 7.452891 4.966724 4.126467 6.237758 4.808777 5.038476 2.777935 4.853448 5.437016 2.179524 5.908360 5.097394 7.037294 6.917690 6.193180 6.725245 1.094498 8.323299 6.007764 4.935967 2.504108 3.131976 4.762627 5.808287 3.074059 2.525300 7.764576 6.616337 7.228952 6.690709 7.490174 1.769343 0.000000 9.617927 10.385780 10.159180 5.599018 6.042866 7.670941 6.492002 4.655299 6.541162 6.112120 5.091840 3.472638 5.666256 5.360757 2.173294 6.578363 6.264497 8.144633 7.758233 7.457534 6.353754 1.093098 9.506728 6.129451 4.677576 3.706648 3.765815 4.557060 6.001379 2.489331 2.516120 8.495597 8.030319 6.810908 6.064110 7.230023 1.767965 1.768907 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:4.5406,.1429,-1.269;4.5836,-1.1564,.4696;4.5907,1.0063,.7226;-1.0252,-2.3475,-1.5258;-1.0462,2.3473,1.5367;.3198,-3.4781,-.2604;.3334,3.4764,.3079;-1.6684,.0023,.001;-.1342,-2.4168,-.685;-.1362,2.4152,.7162;-2.4401,-1.1035,.594;-2.4264,1.1094,-.6072;-.3108,.0003,.0116;-3.4472,-.6136,1.6395;-3.4094,.621,-1.6762;.4755,-1.1702,-.2074;.4759,1.168,.2438;2.5604,-.0048,.0364;1.8601,-1.1891,-.1609;1.8616,1.1819,.2169;-4.1522,-1.7997,2.3;-4.0968,1.8082,-2.3531;4.0574,-.0026,-.0032;-1.741,-1.7769,1.0914;-2.9509,-1.6765,-.1847;-1.7166,1.7836,-1.0879;-2.9541,1.6812,.1608;-4.1908,.0374,1.1724;-2.9205,-.0164,2.3902;-4.1645,-.0293,-1.2269;-2.8657,.0234,-2.4144;2.3814,-2.1194,-.3431;2.3843,2.11,.4058;-4.8787,-1.4561,3.0409;-4.6882,-2.401,1.5588;-3.4364,-2.4534,2.8082;-4.6492,2.4105,-1.6249;-3.3681,2.4606,-2.8443;-4.8061,1.4658,-3.111; 0.3598907 0.1653148 0.1379270 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= 1.91D-06 NBF= 1041 NBsUse= 1036 1.00D-06 EigRej= 4.51D-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= 1159 1159 1159 1159 1159 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1269.91939399203 -1269.99745707885 -0.078063086811 -1269.99723035509 0.000226723754 -1269.99808805445 -0.000857699360 -1269.99813560537 -0.000047550914 -1269.99813961172 -0.000004006352 -1269.99814044403 -0.000000832312 -1269.99814045955 -0.000000015524 -1269.99814048360 -0.000000024049 -1269.99814048411 -0.000000000505 -1269.99814048426 -0.000000000150 -1269.99814048445 -0.000000000193 -1269.99814048430 0.000000000148 -1269.99814048 13 1.264885049921e+03 -7.214621617349e+03 2.560845206231e+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. PT13853.400S 2023-02-25T00:03:14.000 -24.72510 -24.72458 -24.71980 -19.18217 -19.18194 -19.18108 -19.18080 -14.57427 -14.57410 -14.35742 -10.44040 -10.27514 -10.25613 -10.25587 -10.22602 -10.22571 -10.22083 -10.20374 -10.20370 -10.16384 -10.16382 -10.15290 -10.15290 -1.32473 -1.25336 -1.25304 -1.24064 -1.23466 -1.07883 -1.07843 -0.98069 -0.91170 -0.85403 -0.83253 -0.78973 -0.78191 -0.74266 -0.72581 -0.72553 -0.70047 -0.67036 -0.63602 -0.62333 -0.61109 -0.60595 -0.59952 -0.59617 -0.58448 -0.56722 -0.56394 -0.54942 -0.54717 -0.54445 -0.53796 -0.52944 -0.50596 -0.49491 -0.48813 -0.48399 -0.47720 -0.45938 -0.45219 -0.44966 -0.44467 -0.43165 -0.42787 -0.41966 -0.41552 -0.41030 -0.40642 -0.38752 -0.38309 -0.36682 -0.36476 -0.35128 -0.35084 -0.34797 -0.34273 -0.33958 -0.33866 -0.33756 -0.33328 -0.32777 -0.32704 -0.30831 -0.29731 -0.23250 -0.11495 -0.10789 -0.04596 -0.03756 0.00371 0.01321 0.02061 0.02257 0.02697 0.03600 0.03931 0.04056 0.04254 0.05482 0.05611 0.05828 0.06260 0.06870 0.07418 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0.49288 0.49599 0.49747 0.50829 0.51529 0.51691 0.52177 0.52517 0.53084 0.53500 0.54520 0.55193 0.55584 0.56256 0.56488 0.56629 0.57551 0.58186 0.58490 0.59426 0.59683 0.60369 0.60672 0.61208 0.61861 0.62093 0.62460 0.62739 0.62932 0.63307 0.63675 0.63853 0.64237 0.64489 0.64818 0.65733 0.66004 0.66354 0.66928 0.67667 0.68078 0.68351 0.68755 0.68845 0.69252 0.69679 0.70096 0.70687 0.70983 0.71752 0.71894 0.72479 0.72998 0.74009 0.74203 0.74466 0.74723 0.75587 0.76360 0.76656 0.76854 0.77225 0.77975 0.78499 0.79466 0.80037 0.80507 0.80594 0.81391 0.81686 0.81821 0.82533 0.82734 0.83260 0.84170 0.84520 0.85595 0.86745 0.87517 0.88051 0.88677 0.89098 0.89778 0.90715 0.91164 0.92251 0.92994 0.94026 0.94469 0.95448 0.96703 0.96990 0.97254 0.98205 0.99120 1.00271 1.00625 1.01301 1.02292 1.02538 1.03474 1.04438 1.04861 1.04947 1.05444 1.05800 1.06801 1.07145 1.07608 1.07891 1.08609 1.08669 1.09151 1.09413 1.09859 1.10640 1.10991 1.11436 1.11733 1.12001 1.12720 1.12826 1.13376 1.14160 1.14376 1.14540 1.15019 1.15134 1.15938 1.16265 1.17460 1.17720 1.18020 1.18566 1.19314 1.19860 1.20341 1.20425 1.21097 1.21174 1.21995 1.22627 1.22904 1.23303 1.23555 1.23966 1.24267 1.24410 1.25481 1.26725 1.26938 1.27498 1.28321 1.28647 1.29029 1.29470 1.29721 1.30049 1.30754 1.31099 1.31305 1.32085 1.32270 1.32708 1.32995 1.33865 1.34216 1.34427 1.35141 1.35181 1.35549 1.36490 1.36794 1.36997 1.37212 1.37496 1.38153 1.39215 1.39713 1.40063 1.40902 1.41163 1.41902 1.41965 1.42450 1.42513 1.42858 1.44140 1.44519 1.44846 1.45198 1.45980 1.47024 1.47211 1.47627 1.48029 1.48806 1.49393 1.49627 1.50362 1.50446 1.50726 1.51659 1.52362 1.53328 1.53405 1.53629 1.54741 1.54940 1.56050 1.56960 1.57263 1.57505 1.57768 1.58855 1.59906 1.61008 1.61744 1.61995 1.62458 1.62921 1.62975 1.63568 1.64648 1.65137 1.67294 1.67963 1.68327 1.68561 1.69233 1.69795 1.70372 1.71978 1.72463 1.73477 1.73623 1.74922 1.75987 1.76827 1.77674 1.78007 1.78320 1.79029 1.79522 1.80854 1.81336 1.81543 1.82215 1.82692 1.83123 1.84474 1.85495 1.86545 1.86712 1.88221 1.89948 1.90863 1.92494 1.93159 1.93926 1.94838 1.95645 1.95851 1.96554 1.96736 1.97644 1.99529 1.99751 2.01005 2.02010 2.03226 2.03586 2.04416 2.04987 2.06448 2.07986 2.08495 2.09363 2.10214 2.11888 2.13584 2.14023 2.15859 2.16926 2.17045 2.17795 2.18391 2.20813 2.21933 2.23144 2.23638 2.23879 2.24947 2.25685 2.26660 2.27434 2.29419 2.31042 2.31793 2.32742 2.33053 2.34759 2.35782 2.36139 2.37016 2.37621 2.38967 2.41326 2.42420 2.44181 2.44328 2.44925 2.46517 2.48124 2.48594 2.49782 2.52186 2.55355 2.57048 2.57419 2.60468 2.60982 2.61748 2.62584 2.65327 2.65743 2.66944 2.67311 2.68622 2.69423 2.70464 2.70989 2.73925 2.74328 2.74565 2.75928 2.78341 2.79338 2.80929 2.81399 2.83181 2.84839 2.85588 2.86349 2.88629 2.89248 2.89986 2.91890 2.92056 2.92406 2.92620 2.92748 2.93881 2.94526 2.95438 2.95656 2.97341 2.97578 2.98096 2.99112 3.00491 3.01085 3.01597 3.04643 3.05343 3.07132 3.07860 3.08893 3.10011 3.10685 3.11803 3.12866 3.13056 3.13767 3.15312 3.15860 3.16813 3.17070 3.17740 3.18842 3.19912 3.20381 3.21005 3.21561 3.22312 3.23145 3.23358 3.24286 3.24617 3.25540 3.26260 3.26859 3.27005 3.27812 3.28202 3.29413 3.29919 3.31195 3.31826 3.33149 3.33430 3.34591 3.34974 3.35252 3.36296 3.37841 3.38152 3.39151 3.39346 3.41146 3.42161 3.42351 3.43574 3.44633 3.44932 3.46552 3.47589 3.48235 3.48751 3.50830 3.51261 3.51701 3.52925 3.53301 3.54132 3.55025 3.55982 3.56558 3.57130 3.57821 3.58133 3.58810 3.60138 3.61278 3.61872 3.63285 3.64173 3.65641 3.66093 3.66461 3.67286 3.68397 3.69028 3.69403 3.72533 3.73139 3.74496 3.76194 3.77085 3.77739 3.78047 3.78488 3.80267 3.81413 3.86053 3.86917 3.87334 3.87455 3.89982 3.92290 3.92374 3.93641 3.96145 3.96172 3.97540 3.97803 3.98297 3.98433 3.99907 4.00347 4.01979 4.02179 4.05499 4.05931 4.07572 4.09751 4.10742 4.12330 4.13489 4.14709 4.15502 4.15872 4.18237 4.20306 4.22053 4.22583 4.23555 4.23909 4.25133 4.27875 4.28293 4.28840 4.29522 4.30640 4.30991 4.32240 4.32985 4.33195 4.33350 4.33873 4.35110 4.35498 4.37629 4.39577 4.40073 4.40130 4.43456 4.44310 4.46414 4.47068 4.47244 4.49085 4.50501 4.51012 4.51980 4.52702 4.53042 4.55399 4.55553 4.56287 4.57519 4.58992 4.61083 4.61371 4.62574 4.63294 4.63904 4.64405 4.65296 4.66537 4.67294 4.68927 4.69594 4.70183 4.70527 4.70828 4.71020 4.71174 4.71629 4.72725 4.73981 4.74443 4.75762 4.76811 4.77016 4.78002 4.80717 4.81587 4.82701 4.83536 4.84979 4.85686 4.87811 4.88633 4.90648 4.91285 4.91998 4.92577 4.93275 4.94716 4.95230 4.96067 4.97421 5.00195 5.01463 5.02948 5.03561 5.04551 5.05222 5.06762 5.08859 5.09518 5.09812 5.10896 5.14559 5.14851 5.16098 5.16463 5.17451 5.18377 5.22689 5.26407 5.28485 5.30917 5.31954 5.36563 5.37990 5.41376 5.44179 5.45740 5.45947 5.49719 5.50545 5.51149 5.51470 5.52186 5.56032 5.58753 5.59528 5.61734 5.62099 5.64322 5.64866 5.65832 5.68461 5.70998 5.71723 5.75244 5.76979 5.77312 5.79676 5.80369 5.81303 5.81583 5.83967 5.84382 5.86699 5.89359 5.93352 5.95230 5.98728 6.02434 6.21822 6.22117 6.24552 6.32144 6.36102 6.38138 6.40075 6.42729 6.45937 6.47397 6.48656 6.51648 6.51941 6.52988 6.55289 6.58266 6.58801 6.59598 6.60678 6.62426 6.62503 6.67274 6.67565 6.71732 6.72973 6.73494 6.78034 6.82762 6.83069 6.84540 6.89340 6.91822 7.01585 7.04201 7.04842 7.09965 7.10380 7.13448 7.17571 7.18236 7.19020 7.20172 7.21368 7.23653 7.26874 7.28512 7.29012 7.31337 7.33701 7.33821 7.35328 7.35737 7.35916 7.37148 7.38599 7.40959 7.43281 7.43873 7.45744 7.46735 7.52545 7.54699 7.55113 7.56408 7.57398 7.60280 7.64371 7.66021 7.67739 7.68762 7.72152 7.72330 7.74448 7.77019 7.79422 7.81132 7.83685 7.84646 7.85080 7.92894 7.93722 7.95832 7.96208 7.96836 7.98753 8.01414 8.05557 8.09617 8.09922 8.11613 8.12811 8.15558 8.16992 8.19168 8.20281 8.30845 8.34047 8.35990 8.36684 8.40650 8.44117 8.47170 8.51738 8.59845 8.62015 8.65695 8.97433 9.09307 9.12365 9.31607 10.35039 10.35195 10.44802 10.45031 10.62751 10.73126 10.75990 10.76269 10.94524 11.15801 11.19264 11.21086 11.21262 11.35027 11.39702 14.31601 14.31692 14.32875 14.33592 14.36850 14.37478 14.38786 14.38883 14.58264 14.58372 14.59474 14.59558 14.66965 14.67327 14.85551 14.85582 14.97982 14.99337 15.42780 15.44095 19.28434 19.29297 19.31291 19.34387 19.34496 19.35274 19.36521 19.36958 19.39642 19.44838 19.45212 19.45622 19.61768 19.84143 19.85469 24.25828 24.27189 24.28748 24.43415 24.46146 24.47237 24.53082 24.54683 24.87686 25.03100 25.29049 25.41447 25.74599 36.12524 36.12850 36.16662 50.33342 50.34146 50.49451 50.50814 66.96080 67.02936 67.04720 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 -0.466075 -0.513633 -0.524510 -0.419465 -0.421091 -0.466086 -0.468608 -0.096448 0.023936 0.029323 -0.477191 -0.472737 0.371846 0.053709 0.052216 0.564442 0.578901 0.310687 -0.313757 -0.361069 -0.652250 -0.652411 1.555371 0.209120 0.183615 0.210448 0.183339 0.174141 0.155931 0.174143 0.156070 0.179292 0.179463 0.151341 0.165102 0.163326 0.165044 0.163193 0.151332 -0.00000 -3.5257 -0.0213 0.0772 3.5266 -132.8112 -162.3201 -137.3830 -0.0185 0.6169 -9.0398 11.3603 -18.1487 6.7884 -0.0185 0.6169 -9.0398 -48.4554 0.1645 1.0328 35.9095 -0.2855 1.9685 20.1956 -0.4690 -1.9626 19.2845 -6483.0607 -2945.5444 -1196.4336 -0.3181 8.0991 0.8225 -41.7233 5.0547 12.6705 -1446.1298 -1249.8596 -643.3299 11.8665 -5.2400 -1.3236 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2023-02-25T00:00:00.000 0 Single Point trifluralin CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1269.9981405 RMSD=2.154e-09 Dipole=1.3839418,0.0042675,-0.098609 Quadrupole=8.4862256,-15.5841517,7.0979261,0.0523762,0.3773296,1.4286878 PG=C01 [X(C13H16F3N3O4)] 0 -4.3269950257 -0.1920435258 1.4761788155 0 -4.4642259712 -1.0186853518 -0.526502796 0 -4.4646813625 1.1390147727 -0.233768241 0 1.2229805814 -2.6486592956 0.8366488269 0 1.1382632576 2.6598845207 -0.9611283094 0 -0.1906617884 -3.4340737174 -0.603293514 0 -0.1711783202 3.4433704624 0.5749244528 0 1.8128485733 0.0090861147 -0.0879679098 0 0.2922827985 -2.5099733847 0.0491004248 0 0.2691214966 2.5186096702 -0.1064208368 0 2.5457008151 -0.9120635793 -0.9736556635 0 2.6085402894 0.9328826719 0.7387878447 0 0.4562695797 0.0049972571 -0.0329318619 0 3.5059594754 -0.1741821218 -1.912158873 0 3.6372464522 0.1976540275 1.6040386188 0 -0.328754304 -1.1859239241 -0.07373634 0 -0.3304818739 1.1910242078 0.0704643144 0 -2.4127530266 -0.0038035107 0.0807123884 0 -1.7141200014 -1.1974966276 -0.0563853422 0 -1.7131299328 1.1930018859 0.167009576 0 4.1682980972 -1.1564843845 -2.8799093308 0 4.3663997297 1.1817565175 2.5205764832 0 -3.9061261643 -0.0167133684 0.1920726756 0 1.8178333538 -1.4431152398 -1.5882344227 0 3.0881118 -1.6587857189 -0.3873864267 0 1.9284159762 1.4640063697 1.4055750862 0 3.1039114208 1.6794885369 0.1122335986 0 4.2765837922 0.3429547049 -1.3346043369 0 2.9491601449 0.588985963 -2.464666539 0 4.3643009928 -0.3180303067 0.9713716532 0 3.1242547586 -0.5665536089 2.1961230398 0 -2.2340981872 -2.1457552546 -0.0860023816 0 -2.2362110339 2.1370549213 0.2400725452 0 4.8615624004 -0.6369733114 -3.5465041828 0 4.7338443641 -1.9212068227 -2.3381664315 0 3.423422066 -1.6658398622 -3.4992878901 0 4.8885529389 1.9480120064 1.9389090997 0 3.6676179387 1.6891136958 3.1930481271 0 5.1081346687 0.6641714752 3.134415971