Gaussian 16 GINC-BELVIS16 APULGAR Optimization fluxapyroxad CONF3 water EM64L-G16RevC.01 11-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 97 97 666 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C18H12F5N3O)] C1[X(C18H12F5N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 369.2041159999997 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5977,-.6479,-2.6868;1.1729,.9963,-2.5503;-1.6465,2.6682,-1.3697;-3.4825,1.4687,2.7462;-2.8543,3.3625,.9353;.5987,-.8186,1.6482;.7348,-1.5122,-.4964;3.7946,1.6441,.7945;3.7248,1.6633,-.5295;-1.6261,-1.9975,-.0695;-.3401,-2.4205,-.4258;2.2073,.2225,.3021;-1.9411,-.5786,.195;2.7772,.8078,-.8531;1.1199,-.7367,.5452;2.9043,.8112,1.3385;-2.64,-2.9499,.0102;-.1058,-3.7546,-.7372;-2.576,-.2199,1.3802;-1.6262,.3994,-.7447;-2.4042,-4.281,-.296;2.4664,.6589,-2.2948;-1.1349,-4.6812,-.6863;4.7047,2.5208,1.4991;-1.9349,1.7158,-.481;-2.8789,1.1039,1.6134;-2.5605,2.0858,.6949;1.3416,-1.5921,-1.2972;2.8226,.678,2.405;-3.6377,-2.634,.2877;.8937,-4.0674,-1.0122;-2.8194,-.9597,2.1314;-1.1566,.1435,-1.6833;3.1213,1.2676,-2.9167;-3.2121,-4.9979,-.2413;-.9388,-5.715,-.9366;5.1068,2.0058,2.3674;5.5215,2.7872,.8355;4.1927,3.4255,1.8216; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3046599/Gau-28512.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3046599/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/fluxapyroxad/water/CON #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 fluxapyroxad CONF3 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 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 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 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 -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 R40 R41 1 2 3 4 5 6 7 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 14 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 25 26 22 22 25 26 27 15 11 15 28 9 16 24 14 11 13 17 18 14 15 16 19 20 22 29 21 30 23 31 26 32 25 33 23 35 34 36 37 38 39 27 27 1.3705 1.3609 1.3341 1.3344 1.3319 1.2226 1.409 1.3546 1.0078 1.326 1.3349 1.4469 1.317 1.3999 1.4774 1.3933 1.3899 1.4149 1.4703 1.3807 1.3916 1.3924 1.4823 1.0779 1.386 1.0827 1.3857 1.0827 1.3778 1.0821 1.3776 1.0803 1.387 1.0815 1.0892 1.0816 1.0867 1.0856 1.0885 1.3824 1.3818 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 15 9 9 16 8 11 11 13 7 7 10 14 14 15 10 10 19 9 9 12 6 6 7 8 8 12 10 10 21 11 11 23 13 13 26 13 13 25 17 17 23 1 1 1 2 2 14 18 18 21 8 8 8 37 37 38 3 3 20 4 4 19 5 5 25 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 15 28 28 16 24 24 14 13 17 17 10 18 18 15 16 16 19 20 20 12 22 22 7 12 12 12 29 29 21 30 30 23 31 31 26 32 32 25 33 33 23 35 35 2 14 34 14 34 34 21 36 36 37 38 39 38 39 39 20 27 27 19 27 27 25 26 26 123.1865 116.6169 119.0286 112.3855 120.699 126.8074 105.8895 122.1156 118.4599 119.4128 121.2547 118.6156 120.1234 134.6502 103.4834 121.8303 119.8276 120.3683 119.7957 110.9696 117.0739 131.9191 122.288 120.5439 117.1679 107.2649 122.0634 130.6685 121.3313 119.063 119.578 120.5608 119.325 120.1118 119.4787 121.1703 119.3404 119.4295 121.2164 119.3484 119.6706 119.8877 120.4373 105.8899 110.7277 108.1778 110.9134 109.0083 111.9036 119.8019 119.7343 120.457 109.555 108.9244 110.6095 109.0497 109.3436 109.3343 120.4134 118.251 121.3318 120.3802 118.311 121.3069 120.6571 120.6895 118.653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D91 D92 15 15 28 28 11 11 28 28 16 24 9 9 24 24 9 9 9 16 16 16 8 8 13 13 17 17 11 11 17 17 11 11 13 13 7 7 10 10 15 15 16 16 14 14 16 16 14 14 15 15 10 10 20 20 10 10 19 19 9 9 9 12 12 12 10 10 30 30 11 11 31 31 13 13 32 32 13 13 33 33 17 17 35 35 3 3 20 20 4 4 19 19 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 11 11 11 11 15 15 15 15 9 9 16 16 16 16 24 24 24 24 24 24 14 14 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 21 23 23 23 23 26 26 26 26 25 25 25 25 23 23 23 23 27 27 27 27 27 27 27 27 10 18 10 18 6 12 6 12 14 14 12 29 12 29 37 38 39 37 38 39 12 22 7 18 7 18 19 20 19 20 21 30 21 30 23 31 23 31 9 22 9 22 6 7 6 7 8 29 8 29 26 32 26 32 25 33 25 33 1 2 34 1 2 34 23 35 23 35 21 36 21 36 4 27 4 27 3 27 3 27 18 36 18 36 5 26 5 26 5 25 5 25 56.818 -124.0949 -135.677 43.41 3.686 -176.4528 -163.5335 16.3277 -0.8278 -177.2969 0.8721 -179.7147 177.0797 -3.5071 -143.735 -24.5298 95.6598 40.3435 159.5488 -80.2617 0.4551 178.4969 2.624 -176.4494 -178.6318 2.2948 -127.7005 53.3587 53.5669 -125.3739 -2.0955 179.8272 176.6835 -1.3938 -179.7392 0.8308 -0.6416 179.9284 177.7933 0.1367 0.0484 -177.6082 -160.8593 19.277 16.5594 -163.3043 -0.5322 -179.8766 -178.6441 2.0116 -179.3307 1.864 -0.3838 -179.1891 179.6664 0.5412 0.7253 -178.3999 123.4878 -119.2548 2.7133 -58.9698 58.2876 -179.7443 0.2133 -179.0286 178.2808 -0.9611 -1.2799 179.6641 178.1457 -0.9104 -179.719 -0.2321 -0.8917 178.5953 -179.7452 -0.4641 -0.6035 178.6776 1.4928 -179.458 -179.2695 -0.2204 -0.6189 179.1549 -179.9151 -0.1413 -0.2348 179.9914 -179.7321 0.4942 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 693 A 666 A 1068 693 2548.8254846375 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= 666 RedAO= T EigKep= 1.30D-06 NBF= 666 NBsUse= 662 1.00D-06 EigRej= 8.45D-07 NBFU= 662 Berny optimization. local minimum Step number 20 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00351 0.01169 0.01221 0.01429 0.01587 0.01736 0.01812 0.01843 0.01902 0.02019 0.02198 0.02209 0.02228 0.02248 0.02259 0.02267 0.02268 0.02271 0.02294 0.02326 0.02332 0.02339 0.02345 0.02360 0.02389 0.02409 0.02535 0.02718 0.03996 0.05565 0.07342 0.07631 0.07859 0.08053 0.10676 0.15202 0.15751 0.15927 0.15986 0.15991 0.15997 0.15999 0.16011 0.16028 0.16060 0.16236 0.18236 0.21799 0.22056 0.22484 0.22987 0.23507 0.23612 0.23870 0.24106 0.24270 0.24411 0.24733 0.24813 0.24960 0.25001 0.25009 0.25026 0.25150 0.25682 0.27124 0.28863 0.33629 0.34431 0.34890 0.34986 0.35238 0.35400 0.35564 0.35666 0.35675 0.35745 0.35805 0.35828 0.35942 0.36262 0.37643 0.38323 0.38933 0.42172 0.43063 0.43994 0.44142 0.44873 0.46088 0.46375 0.47452 0.47549 0.47632 0.47751 0.47982 0.48904 0.48997 0.50301 0.51690 0.52940 0.54168 0.56339 0.57698 0.58397 0.58573 0.60912 0.62557 0.65872 0.93012 -1.70638494e-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 R40 R41 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 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 D91 D92 2.63303 2.61239 2.55527 2.55522 2.54288 2.34136 2.69196 2.56987 1.91170 2.54569 2.54166 2.75712 2.51732 2.66111 2.80800 2.64844 2.63825 2.68665 2.78803 2.62426 2.64568 2.64673 2.80888 2.03672 2.63034 2.04826 2.62997 2.04865 2.61165 2.04545 2.60968 2.04228 2.63449 2.04791 2.05632 2.04787 2.05591 2.05993 2.05959 2.62306 2.62124 2.16908 2.02989 2.06913 1.95819 2.09910 2.22589 1.84012 2.13776 2.06165 2.08360 2.12255 2.05964 2.10090 2.33469 1.80972 2.13813 2.09269 2.10442 2.08600 1.94062 2.04137 2.30048 2.13558 2.10415 2.04345 1.87609 2.12921 2.27786 2.11928 2.07281 2.09064 2.10369 2.07525 2.10415 2.08572 2.12025 2.07701 2.08504 2.12408 2.07405 2.09070 2.09136 2.10106 1.83306 1.93678 1.88302 1.94166 1.89516 1.96818 2.08924 2.09107 2.10277 1.89052 1.91398 1.91117 1.91591 1.91579 1.91629 2.09991 2.06082 2.12244 2.10042 2.06117 2.12155 2.10884 2.10880 2.06554 1.01040 -2.14585 -2.32022 0.80672 0.05557 -3.08258 -2.89306 0.25197 -0.00752 3.13012 0.00818 -3.14042 -3.12911 0.00547 3.10989 -1.08267 1.02106 -0.03631 2.05431 -2.12514 0.00392 3.10988 0.04858 -3.07801 -3.11361 0.04298 -2.28374 0.87012 0.87870 -2.25062 -0.03622 3.13799 3.08543 -0.02355 3.13920 0.01255 -0.01686 3.13968 3.10324 0.00427 0.00078 -3.09819 -2.77971 0.35852 0.31680 -2.82817 -0.00521 -3.13899 -3.11330 0.03611 -3.13757 0.02644 -0.00812 -3.12729 -3.14074 -0.00188 0.01308 -3.13125 2.14515 -2.10390 0.03029 -1.04103 0.99311 3.12730 0.00284 -3.12636 3.11149 -0.01771 -0.01741 3.13919 3.10899 -0.01759 -3.13271 -0.00205 -0.01298 3.11768 3.14057 -0.00809 0.00163 3.13615 0.02440 -3.13231 -3.12966 -0.00318 -0.00721 3.13273 3.14129 -0.00194 -0.00524 3.13799 -3.13615 0.00709 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 -0.00001 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 -0.00001 -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 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-0.00029 -0.00013 0.00007 0.00018 0.00003 -0.00004 -0.00019 -0.00014 -0.00015 -0.00011 0.00010 0.00009 0.00013 0.00003 0.00008 -0.00001 -0.00005 0.00000 -0.00004 0.00007 0.00002 0.00006 0.00001 0.00003 0.00001 0.00004 0.00002 -0.00001 -0.00002 0.00002 0.00002 0.00002 -0.00003 0.00007 0.00002 -0.00005 -0.00002 -0.00010 -0.00007 -0.00015 0.00002 -0.00011 0.00006 -0.00004 -0.00004 0.00001 0.00001 0.00003 0.00001 -0.00002 -0.00004 -0.00001 0.00001 -0.00002 0.00005 0.00007 0.00004 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00004 0.00003 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 -0.00001 -0.00000 -0.00000 -0.00000 0.00003 0.00004 -0.00001 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 -0.00002 0.00004 0.00001 -0.00002 0.00000 -0.00001 0.00001 -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 0.00001 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00006 -0.00004 0.00037 0.00039 0.00022 0.00020 -0.00022 -0.00024 -0.00006 0.00001 0.00011 0.00000 0.00003 -0.00007 -0.00001 0.00001 0.00001 0.00007 0.00009 0.00009 -0.00001 0.00002 -0.00003 -0.00005 -0.00001 -0.00004 -0.00000 -0.00003 -0.00001 -0.00004 0.00003 0.00001 0.00004 0.00002 0.00000 -0.00000 0.00003 0.00002 -0.00010 -0.00014 0.00007 0.00003 -0.00009 -0.00007 -0.00029 -0.00027 -0.00010 0.00001 0.00004 0.00016 -0.00001 -0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00002 -0.00003 0.00042 0.00043 0.00041 0.00046 0.00047 0.00045 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00002 2.63302 2.61239 2.55527 2.55523 2.54289 2.34136 2.69196 2.56985 1.91170 2.54570 2.54165 2.75712 2.51732 2.66110 2.80800 2.64844 2.63825 2.68664 2.78804 2.62427 2.64568 2.64673 2.80889 2.03671 2.63034 2.04826 2.62997 2.04864 2.61165 2.04545 2.60968 2.04228 2.63449 2.04791 2.05632 2.04787 2.05591 2.05993 2.05959 2.62305 2.62124 2.16907 2.02992 2.06917 1.95817 2.09911 2.22589 1.84013 2.13775 2.06165 2.08360 2.12253 2.05966 2.10090 2.33470 1.80971 2.13813 2.09269 2.10442 2.08601 1.94062 2.04137 2.30049 2.13556 2.10414 2.04349 1.87610 2.12919 2.27786 2.11927 2.07282 2.09064 2.10368 2.07525 2.10415 2.08571 2.12025 2.07701 2.08504 2.12409 2.07405 2.09070 2.09136 2.10106 1.83307 1.93678 1.88303 1.94166 1.89514 1.96817 2.08924 2.09107 2.10277 1.89052 1.91400 1.91116 1.91592 1.91577 1.91628 2.09991 2.06082 2.12244 2.10042 2.06117 2.12155 2.10884 2.10880 2.06555 1.01034 -2.14589 -2.31985 0.80711 0.05580 -3.08238 -2.89328 0.25173 -0.00758 3.13013 0.00829 -3.14041 -3.12908 0.00540 3.10988 -1.08266 1.02107 -0.03624 2.05440 -2.12505 0.00391 3.10990 0.04855 -3.07806 -3.11363 0.04294 -2.28374 0.87009 0.87869 -2.25066 -0.03619 3.13800 3.08547 -0.02352 3.13921 0.01255 -0.01683 3.13970 3.10314 0.00413 0.00085 -3.09816 -2.77979 0.35845 0.31651 -2.82843 -0.00532 -3.13898 -3.11326 0.03627 -3.13758 0.02643 -0.00810 -3.12728 -3.14073 -0.00188 0.01306 -3.13128 2.14557 -2.10347 0.03070 -1.04057 0.99358 3.12775 0.00283 -3.12637 3.11150 -0.01770 -0.01741 3.13919 3.10900 -0.01759 -3.13273 -0.00205 -0.01299 3.11769 3.14057 -0.00809 0.00164 3.13616 0.02439 -3.13232 -3.12966 -0.00318 -0.00721 3.13275 3.14130 -0.00193 -0.00524 3.13799 -3.13615 0.00707 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.001331 0.000329 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.365288e-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 R40 R41 1 2 3 4 5 6 7 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 14 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 25 26 22 22 25 26 27 15 11 15 28 9 16 24 14 11 13 17 18 14 15 16 19 20 22 29 21 30 23 31 26 32 25 33 23 35 34 36 37 38 39 27 27 1.3933 1.3824 1.3522 1.3522 1.3456 1.239 1.4245 1.3599 1.0116 1.3471 1.345 1.459 1.3321 1.4082 1.4859 1.4015 1.3961 1.4217 1.4754 1.3887 1.4 1.4006 1.4864 1.0778 1.3919 1.0839 1.3917 1.0841 1.382 1.0824 1.381 1.0807 1.3941 1.0837 1.0882 1.0837 1.0879 1.0901 1.0899 1.3881 1.3871 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 15 9 9 16 8 11 11 13 7 7 10 14 14 15 10 10 19 9 9 12 6 6 7 8 8 12 10 10 21 11 11 23 13 13 26 13 13 25 17 17 23 1 1 1 2 2 14 18 18 21 8 8 8 37 37 38 3 3 20 4 4 19 5 5 25 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 15 28 28 16 24 24 14 13 17 17 10 18 18 15 16 16 19 20 20 12 22 22 7 12 12 12 29 29 21 30 30 23 31 31 26 32 32 25 33 33 23 35 35 2 14 34 14 34 34 21 36 36 37 38 39 38 39 39 20 27 27 19 27 27 25 26 26 124.279 116.3043 118.5525 112.1958 120.2694 127.5344 105.4313 122.4846 118.1237 119.3813 121.6133 118.0085 120.3729 133.7681 103.6893 122.5061 119.9025 120.5746 119.5192 111.1895 116.9619 131.8081 122.3595 120.5592 117.081 107.4921 121.9946 130.5118 121.4257 118.7633 119.7847 120.5323 118.9033 120.5588 119.5027 121.4814 119.0037 119.4643 121.7011 118.8345 119.7883 119.826 120.3819 105.0265 110.9692 107.8893 111.2492 108.5846 112.7682 119.7048 119.8095 120.4801 108.3187 109.6631 109.5018 109.7733 109.7664 109.7951 120.3159 118.076 121.6069 120.3452 118.0962 121.5557 120.8278 120.8252 118.3469 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D90 D91 15 15 28 28 11 11 28 28 16 24 9 9 24 24 9 9 9 16 16 16 8 8 13 13 17 17 11 11 17 17 11 11 13 13 7 7 10 10 15 15 16 16 14 14 16 16 14 14 15 15 10 10 20 20 10 10 19 19 9 9 9 12 12 12 10 10 30 30 11 11 31 31 13 13 32 32 13 13 33 33 17 17 35 35 3 3 20 20 4 4 19 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 11 11 11 11 15 15 15 15 9 9 16 16 16 16 24 24 24 24 24 24 14 14 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 21 23 23 23 23 26 26 26 26 25 25 25 25 23 23 23 23 27 27 27 27 27 27 27 10 18 10 18 6 12 6 12 14 14 12 29 12 29 37 38 39 37 38 39 12 22 7 18 7 18 19 20 19 20 21 30 21 30 23 31 23 31 9 22 9 22 6 7 6 7 8 29 8 29 26 32 26 32 25 33 25 33 1 2 34 1 2 34 23 35 23 35 21 36 21 36 4 27 4 27 3 27 3 27 18 36 18 36 5 26 5 26 5 25 5 57.8917 -122.9483 -132.9387 46.2214 3.1841 -176.619 -165.76 14.437 -0.4309 179.3429 0.4688 -179.9327 -179.2849 0.3137 178.1838 -62.0324 58.5025 -2.0803 117.7035 -121.7615 0.2246 178.1827 2.7834 -176.357 -178.397 2.4626 -130.8488 49.8543 50.3459 -128.951 -2.075 179.7936 176.7823 -1.3491 179.8631 0.7193 -0.966 179.8902 177.8026 0.2445 0.0448 -177.5133 -159.2654 20.5414 18.1513 -162.042 -0.2988 -179.8509 -178.379 2.0689 -179.7695 1.515 -0.4651 -179.1806 -179.9512 -0.1077 0.7492 -179.4073 122.9081 -120.5445 1.7356 -59.6464 56.901 179.1811 0.1627 -179.1271 178.2753 -1.0145 -0.9973 179.8626 178.1323 -1.0078 -179.4913 -0.1173 -0.7439 178.6302 179.9413 -0.4637 0.0933 179.6883 1.3978 -179.468 -179.3164 -0.1822 -0.4134 179.4923 179.9829 -0.1114 -0.3005 179.7938 -179.6881 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0426811974 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 0 369.2041159999997 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11.736483 11.020992 1.781425 1.783477 0.000000 C18H12F5N3O 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 0 369.2041159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4327,-2.1484,1.8462;-1.6563,-.1489,2.3466;.3448,2.5625,2.19;3.246,3.2556,-1.441;1.6532,4.2526,.5169;-.0953,-.3982,-1.9663;-.2128,-1.71,-.108;-4.0802,.539,-1.1977;-4.1447,.2012,.1048;2.2281,-1.3135,-.096;1.1276,-2.1904,-.1508;-2.1226,-.3748,-.758;2.0711,.1547,.0698;-2.9677,-.3561,.3852;-.7376,-.8239,-.9961;-2.8946,.2204,-1.7471;3.515,-1.8625,-.178;1.3274,-3.5698,-.2315;2.7523,1.0304,-.7841;1.2573,.6741,1.0845;3.7131,-3.2374,-.2671;-2.7456,-.7919,1.7888;2.6149,-4.0961,-.2792;-5.2218,1.1701,-1.8512;1.127,2.0425,1.2172;2.6041,2.3945,-.6194;1.7918,2.9218,.3737;-.8393,-2.1856,.5281;-2.6723,.422,-2.7823;4.3694,-1.1967,-.1403;.4631,-4.223,-.2706;3.3791,.6637,-1.5868;.7231,.0308,1.7692;-3.612,-.6215,2.4247;4.7202,-3.6348,-.315;2.7565,-5.1688,-.3395;-4.9491,1.3865,-2.8819;-6.0765,.4938,-1.83;-5.4711,2.0963,-1.3336; 0.2150219 0.1602299 0.1176962 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= 683 683 683 683 683 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= 666 RedAO= T EigKep= 1.27D-06 NBF= 666 NBsUse= 662 1.00D-06 EigRej= 8.71D-07 NBFU= 662 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= 682 680 680 682 682 MxSgAt= 39 MxSgA2= 39. 1 -1.74947156e+00 -1.71549333e+00 -5.83904823e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 9 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.000501730 -0.014299046 -0.005376163 -0.014916203 0.003251979 -0.003934815 0.003180294 0.010248010 -0.009436015 -0.006241546 0.004245204 0.011925439 -0.002737641 0.011900816 0.002249826 -0.008850822 -0.000972427 0.020690041 0.002518374 0.000917129 -0.003381432 0.006054103 0.004321245 0.011033260 0.009667541 0.010184259 -0.014002610 -0.001344437 0.001640225 0.000523849 -0.002071653 -0.003611475 -0.001576503 -0.003651787 -0.002760345 0.000515396 -0.001059415 -0.001633352 -0.000860735 -0.007510893 -0.006446905 -0.006231610 0.010686076 0.002819966 -0.013300390 -0.003180143 -0.004116106 0.009979756 -0.005198315 -0.000148313 0.001523125 0.004261231 -0.002675072 -0.002072529 -0.002095533 -0.002585911 0.003772562 0.001470099 -0.000281737 -0.004467401 -0.003779031 -0.002862624 0.000270269 0.011689675 0.008759508 0.005039460 0.001307914 -0.004779198 -0.000988509 0.006016458 0.004499462 0.004302565 -0.000804795 -0.007621270 0.003823348 0.003506862 -0.004396531 -0.005939702 0.001154043 -0.004362976 -0.000676900 0.002249986 0.000515906 -0.002577666 -0.000098531 -0.000071163 -0.000086207 -0.000690484 0.000836036 0.000389275 0.001347108 0.000444976 -0.000207343 -0.000350079 0.000266772 0.000540081 0.001014866 0.000896897 -0.000585474 -0.000352953 0.000257796 -0.000693469 -0.001172891 -0.001070661 0.000065049 0.000303703 -0.001535347 -0.000360069 -0.000203595 -0.001227689 0.001514362 0.000874801 -0.000009157 -0.001488482 -0.001494118 0.001461125 0.000086361 0.020690041 0.005401210 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1432.27925852528 -1432.27927240939 -0.000013884103 -1432.27927250184 -0.000000092450 -1432.27927255275 -0.000000050914 -1432.27927255642 -0.000000003668 -1432.27927255745 -0.000000001035 -1432.27927255748 -0.000000000025 -1432.27927255747 0.000000000008 -1432.27927255719 0.000000000282 -1432.27927256 9 1.427062294950e+03 -8.425775447769e+03 3.035098917032e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245748364 LenY= 4245267422 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) PT209076S 2022-01-11T12:43:30.000 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 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.124284 -0.096685 -0.170973 -0.201644 -0.222583 -0.382097 -0.035980 0.128935 -0.167081 0.453376 0.032694 0.766222 1.641657 -0.857220 -0.369226 0.174828 -0.394711 -0.148526 -0.493058 -0.621864 -0.366579 -0.128022 -0.142320 -0.300118 -0.385252 -0.269268 0.271826 0.349045 0.186807 0.163883 0.162670 0.174919 0.198000 0.243966 0.166463 0.168395 0.189467 0.198815 0.205527 -0.00000 -24.71942 -24.71262 -24.71243 -24.70466 -24.70123 -19.10801 -14.41593 -14.35815 -14.35605 -10.35130 -10.29992 -10.28373 -10.28266 -10.28250 -10.22978 -10.22878 -10.22702 -10.21106 -10.20875 -10.20095 -10.19947 -10.19462 -10.19357 -10.18322 -10.18318 -10.18171 -10.17969 -1.26704 -1.26433 -1.25070 -1.24459 -1.21028 -1.08084 -1.05749 -0.95182 -0.89699 -0.87503 -0.86389 -0.81851 -0.80151 -0.77766 -0.76244 -0.75603 -0.74624 -0.70463 -0.66680 -0.66180 -0.65186 -0.62193 -0.62129 -0.60380 -0.59653 -0.58140 -0.57452 -0.56276 -0.56218 -0.55918 -0.54913 -0.53820 -0.51872 -0.51649 -0.51175 -0.49423 -0.49314 -0.48656 -0.48551 -0.47746 -0.47487 -0.47174 -0.45584 -0.45287 -0.44962 -0.44173 -0.43722 -0.43677 -0.43107 -0.42599 -0.42212 -0.41477 -0.40847 -0.40388 -0.40149 -0.39010 -0.38674 -0.37220 -0.36852 -0.36083 -0.35959 -0.33407 -0.30572 -0.29307 -0.28437 -0.27983 -0.27279 -0.26850 -0.25515 -0.24217 -0.05348 -0.04033 -0.02522 -0.02082 -0.01851 -0.01111 -0.00060 0.00681 0.01416 0.01874 0.02737 0.02943 0.03429 0.03819 0.04396 0.04803 0.05164 0.05350 0.05406 0.05992 0.06263 0.06322 0.06935 0.07341 0.07607 0.07705 0.07856 0.08508 0.09204 0.09631 0.10001 0.10549 0.10727 0.11070 0.11329 0.11584 0.11783 0.11913 0.12031 0.12572 0.13025 0.13613 0.14391 0.14591 0.14766 0.14908 0.15126 0.15625 0.15664 0.15969 0.16420 0.16476 0.16729 0.16961 0.17001 0.17405 0.17931 0.18074 0.18360 0.18751 0.18911 0.19095 0.19379 0.19588 0.19904 0.19991 0.20405 0.20673 0.20746 0.21189 0.21412 0.21710 0.22068 0.22100 0.22319 0.22724 0.22866 0.22937 0.23513 0.23951 0.24271 0.24462 0.24878 0.25001 0.25262 0.25624 0.25709 0.26173 0.26218 0.26570 0.26722 0.27137 0.27400 0.27936 0.28208 0.28358 0.28596 0.28941 0.29398 0.29810 0.30150 0.30382 0.30656 0.31150 0.31364 0.31530 0.31868 0.32105 0.32697 0.33259 0.33527 0.33850 0.34123 0.34656 0.34966 0.35053 0.35319 0.36067 0.36284 0.36458 0.36699 0.37463 0.37957 0.38132 0.38653 0.39015 0.39188 0.39531 0.39989 0.40373 0.40869 0.41400 0.41867 0.42211 0.42716 0.43049 0.43737 0.45001 0.45209 0.45740 0.46808 0.47450 0.48303 0.48647 0.49022 0.49322 0.50098 0.51350 0.51746 0.52046 0.52398 0.52995 0.53266 0.54067 0.54508 0.55285 0.55721 0.56198 0.56667 0.57467 0.57997 0.58387 0.58959 0.60507 0.61157 0.61465 0.61544 0.61784 0.62248 0.62971 0.63512 0.63740 0.64306 0.65061 0.65371 0.66030 0.66512 0.66622 0.67701 0.68022 0.68570 0.69143 0.69720 0.70218 0.70584 0.70878 0.71669 0.71948 0.72565 0.73193 0.73267 0.73747 0.74483 0.75378 0.75991 0.76396 0.77591 0.77867 0.78365 0.78891 0.79099 0.80027 0.80633 0.81857 0.82444 0.82964 0.83100 0.83861 0.84698 0.85298 0.85897 0.86296 0.87349 0.88073 0.88813 0.88861 0.89435 0.91476 0.92421 0.92614 0.93817 0.94637 0.95457 0.95969 0.96501 0.96751 0.98145 0.99144 0.99578 0.99867 1.00013 1.00797 1.01807 1.02553 1.02904 1.03876 1.04458 1.05029 1.05748 1.06335 1.07302 1.07860 1.08177 1.08593 1.10747 1.11692 1.12081 1.12695 1.13426 1.14337 1.15212 1.15404 1.16482 1.17736 1.19608 1.19818 1.21263 1.22826 1.24494 1.25103 1.28392 1.29365 1.31112 1.32349 1.33350 1.33854 1.34494 1.36432 1.36774 1.38459 1.39431 1.40384 1.41861 1.41963 1.42516 1.43705 1.44474 1.44788 1.45460 1.45830 1.47049 1.48130 1.48894 1.49124 1.50277 1.50828 1.51176 1.52075 1.52507 1.53169 1.53438 1.53860 1.54591 1.54942 1.55372 1.55630 1.55856 1.56783 1.56932 1.57533 1.57826 1.58989 1.60012 1.60393 1.61675 1.61960 1.62835 1.63500 1.63773 1.65143 1.66111 1.67303 1.67445 1.68469 1.69091 1.69630 1.72420 1.73732 1.74400 1.75173 1.75893 1.76515 1.77216 1.78120 1.79215 1.80084 1.80990 1.82052 1.83661 1.83992 1.84215 1.86251 1.86863 1.87931 1.88843 1.89060 1.90629 1.91721 1.92181 1.92917 1.93699 1.93960 1.95748 1.95951 1.96890 1.97728 1.98995 1.99572 2.00765 2.01067 2.01212 2.02076 2.02753 2.03350 2.04825 2.05253 2.07091 2.07481 2.07793 2.08083 2.09789 2.10978 2.12544 2.14527 2.15880 2.17139 2.18105 2.19598 2.20273 2.20674 2.21999 2.22924 2.25486 2.26186 2.29439 2.31434 2.32299 2.34416 2.35416 2.36358 2.37361 2.38517 2.39835 2.41865 2.42469 2.44559 2.46227 2.47550 2.48334 2.48427 2.51199 2.52870 2.54166 2.55385 2.57327 2.59196 2.59457 2.62372 2.63288 2.65980 2.66889 2.69250 2.70085 2.70838 2.71552 2.72344 2.72532 2.73908 2.74696 2.74751 2.76194 2.76667 2.76789 2.77997 2.78411 2.79431 2.79851 2.81544 2.82710 2.83086 2.84240 2.85046 2.86201 2.86916 2.87823 2.88796 2.91156 2.92431 2.93077 2.93812 2.95571 2.96463 2.99281 2.99957 3.02544 3.03214 3.03407 3.05249 3.06126 3.07278 3.08620 3.11097 3.11811 3.12671 3.14886 3.15995 3.17825 3.18848 3.21725 3.23966 3.25621 3.30311 3.34251 3.35453 3.36793 3.38625 3.39571 3.40512 3.42083 3.44265 3.48436 3.53725 3.54841 3.57234 3.61470 3.64006 3.64433 3.67377 3.67821 3.68817 3.73250 3.74702 3.75908 3.76992 3.77130 3.77342 3.77687 3.77939 3.82129 3.82419 3.82798 3.83093 3.85252 3.85891 3.86578 3.89652 3.92127 3.92940 3.94732 3.96493 3.98527 4.00453 4.00504 4.01015 4.02065 4.04575 4.07257 4.07544 4.10269 4.11709 4.13000 4.13428 4.18284 4.19320 4.21719 4.29436 4.37490 4.43177 4.60337 4.76720 4.76824 4.84130 4.86396 4.87292 4.88132 4.89887 4.94880 4.98700 5.10556 5.13698 5.29428 5.43900 5.82671 6.30123 6.32812 6.35684 6.36656 6.38357 6.39417 6.41442 6.44232 6.47943 6.50100 6.57107 6.62948 6.67857 6.76523 6.83488 23.50575 23.67544 23.67900 23.76599 23.87645 23.89338 23.91702 23.93190 23.95083 23.96330 23.96899 24.01062 24.06315 24.08077 24.09397 24.11184 24.16137 24.18738 35.50633 35.57167 35.65923 50.04491 66.76130 66.77207 66.79646 66.82380 66.83350 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 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.133036 -0.105042 -0.179241 -0.207511 -0.226244 -0.409303 -0.022398 0.089745 -0.154533 0.461128 -0.059766 0.924896 1.679301 -0.912942 -0.342892 0.160775 -0.378419 -0.099408 -0.520519 -0.652121 -0.364898 -0.187895 -0.156952 -0.283332 -0.384797 -0.228610 0.246030 0.347164 0.191821 0.167886 0.165648 0.180010 0.205477 0.253207 0.169164 0.171171 0.189115 0.203161 0.204161 -0.00000 -1.93729158e+00 -1.84857734e+00 -5.38114216e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.9241 -4.6986 -1.3677 6.9422 -115.1560 -155.0330 -155.6219 -18.3979 17.2963 -6.0756 26.7810 -13.0961 -13.6849 -18.3979 17.2963 -6.0756 -103.9050 -78.5807 18.5325 -20.3820 12.3226 -69.7485 -68.0494 27.9028 -6.4090 30.1597 -5544.4533 -4039.2051 -1426.1609 -241.9871 302.8031 -168.1525 7.2435 29.2902 -71.0127 -1697.4867 -1114.3706 -1003.2729 -59.1595 34.3516 21.1794 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1432.2792726 3.021E-9 5.833E-6 12.259715,-1.2793255,-10.9803895,19.08919,10.8932071,7.1369861 C01 [X(C18H12F5N3O1)] 2.4848564 -1.0993958 -0.2769863 -0.000001951 0.000012359 0.000002544 0.000004879 0.000007680 0.000003899 -0.000000611 0.000001331 0.000007701 -0.000000592 -0.000005183 0.000004959 -0.000002279 0.000008389 0.000010140 0.000000311 -0.000004171 -0.000003822 0.000010880 -0.000005045 0.000008136 0.000007166 -0.000012580 0.000017131 -0.000001785 0.000005673 -0.000002348 0.000004925 -0.000003994 -0.000007741 -0.000005078 0.000002653 -0.000006469 0.000010455 -0.000006697 -0.000001439 -0.000001295 0.000006799 0.000002014 -0.000005259 0.000002264 0.000010384 -0.000011413 -0.000000127 -0.000008121 -0.000006712 0.000009667 -0.000002773 -0.000003443 0.000000749 -0.000006747 0.000000955 0.000000014 -0.000004165 0.000001494 -0.000004027 0.000002907 0.000001572 -0.000002158 0.000000683 0.000001591 0.000001592 -0.000008368 -0.000004423 -0.000006262 -0.000005161 -0.000001372 0.000002067 -0.000009610 -0.000000067 0.000001029 0.000005343 0.000000316 0.000006673 0.000004774 0.000001466 0.000000530 0.000002426 0.000003120 -0.000018783 0.000002473 -0.000007141 0.000010430 -0.000007056 0.000003783 -0.000006799 0.000001317 0.000000103 -0.000000333 -0.000004712 -0.000000807 0.000002619 -0.000007917 0.000000508 -0.000005438 -0.000002664 0.000001227 0.000001679 0.000001846 0.000000401 0.000006897 0.000004085 -0.000000239 0.000000560 -0.000010292 -0.000000558 0.000001933 -0.000011658 -0.000003077 -0.000006463 0.000003028 0.000001456 -0.000001866 0.000005019 0.000001497 -0.000003660 0.000010254 369.2041159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5169,-.6123,-2.7115;1.0677,1.0315,-2.4903;-1.596,2.7169,-1.2882;-3.7176,1.4177,2.6982;-2.9745,3.3636,.9588;.6266,-.8002,1.699;.7452,-1.4894,-.4687;3.858,1.6637,.7846;3.7432,1.6983,-.5571;-1.6403,-2.0071,-.0725;-.3366,-2.4147,-.4151;2.2364,.2429,.3239;-1.9882,-.5874,.1949;2.7673,.8408,-.8517;1.1455,-.7176,.5769;2.9778,.817,1.3482;-2.6427,-2.9845,-.0089;-.0743,-3.749,-.7312;-2.7083,-.2505,1.3473;-1.6146,.4192,-.7044;-2.3785,-4.3161,-.316;2.3961,.7087,-2.2849;-1.0918,-4.6978,-.693;4.8583,2.4844,1.4587;-1.949,1.7313,-.4325;-3.0316,1.0719,1.5855;-2.6572,2.0799,.7092;1.3368,-1.5384,-1.2879;2.9315,.6677,2.4145;-3.6492,-2.6827,.2571;.9376,-4.0362,-.9932;-3.0018,-1.0009,2.0701;-1.0667,.1977,-1.6092;3.0084,1.3279,-2.9373;-3.1765,-5.048,-.2718;-.8756,-5.7299,-.9429;4.7598,2.3315,2.5313;5.8556,2.1876,1.1339;4.6892,3.5341,1.219; Gaussian 16 GINC-BELVIS16 APULGAR Optimization fluxapyroxad CONF3 water EM64L-G16RevC.01 111 C1[X(C18H12F5N3O)] 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 0 369.2041159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5169,-.6123,-2.7115;1.0677,1.0315,-2.4903;-1.596,2.7169,-1.2882;-3.7176,1.4177,2.6982;-2.9745,3.3636,.9588;.6266,-.8002,1.699;.7452,-1.4894,-.4687;3.858,1.6637,.7846;3.7432,1.6983,-.5571;-1.6403,-2.0071,-.0725;-.3366,-2.4147,-.4151;2.2364,.2429,.3239;-1.9882,-.5874,.1949;2.7673,.8408,-.8517;1.1455,-.7176,.5769;2.9778,.817,1.3482;-2.6427,-2.9845,-.0089;-.0743,-3.749,-.7312;-2.7083,-.2505,1.3473;-1.6146,.4192,-.7044;-2.3785,-4.3161,-.316;2.3961,.7087,-2.2849;-1.0918,-4.6978,-.693;4.8583,2.4844,1.4587;-1.949,1.7313,-.4325;-3.0316,1.0719,1.5855;-2.6572,2.0799,.7092;1.3368,-1.5384,-1.2879;2.9315,.6677,2.4145;-3.6492,-2.6827,.2571;.9376,-4.0362,-.9932;-3.0018,-1.0009,2.0701;-1.0667,.1977,-1.6092;3.0084,1.3279,-2.9373;-3.1765,-5.048,-.2718;-.8756,-5.7299,-.9429;4.7598,2.3315,2.5313;5.8556,2.1876,1.1339;4.6892,3.5341,1.219; Optimization fluxapyroxad CONF3 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 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 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 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/fluxapyroxad/water/CONF3/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 R40 R41 1 2 3 4 5 6 7 7 7 8 8 8 9 10 10 10 11 12 12 12 13 13 14 16 17 17 18 18 19 19 20 20 21 21 22 23 24 24 24 25 26 22 22 25 26 27 15 11 15 28 9 16 24 14 11 13 17 18 14 15 16 19 20 22 29 21 30 23 31 26 32 25 33 23 35 34 36 37 38 39 27 27 1.3933 1.3824 1.3522 1.3522 1.3456 1.239 1.4245 1.3599 1.0116 1.3471 1.345 1.459 1.3321 1.4082 1.4859 1.4015 1.3961 1.4217 1.4754 1.3887 1.4 1.4006 1.4864 1.0778 1.3919 1.0839 1.3917 1.0841 1.382 1.0824 1.381 1.0807 1.3941 1.0837 1.0882 1.0837 1.0879 1.0901 1.0899 1.3881 1.3871 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 15 9 9 16 8 11 11 13 7 7 10 14 14 15 10 10 19 9 9 12 6 6 7 8 8 12 10 10 21 11 11 23 13 13 26 13 13 25 17 17 23 1 1 1 2 2 14 18 18 21 8 8 8 37 37 38 3 3 20 4 4 19 5 5 25 7 7 7 8 8 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 15 28 28 16 24 24 14 13 17 17 10 18 18 15 16 16 19 20 20 12 22 22 7 12 12 12 29 29 21 30 30 23 31 31 26 32 32 25 33 33 23 35 35 2 14 34 14 34 34 21 36 36 37 38 39 38 39 39 20 27 27 19 27 27 25 26 26 124.279 116.3043 118.5525 112.1958 120.2694 127.5344 105.4313 122.4846 118.1237 119.3813 121.6133 118.0085 120.3729 133.7681 103.6893 122.5061 119.9025 120.5746 119.5192 111.1895 116.9619 131.8081 122.3595 120.5592 117.081 107.4921 121.9946 130.5118 121.4257 118.7633 119.7847 120.5323 118.9033 120.5588 119.5027 121.4814 119.0037 119.4643 121.7011 118.8345 119.7883 119.826 120.3819 105.0265 110.9692 107.8893 111.2492 108.5846 112.7682 119.7048 119.8095 120.4801 108.3187 109.6631 109.5018 109.7733 109.7664 109.7951 120.3159 118.076 121.6069 120.3452 118.0962 121.5557 120.8278 120.8252 118.3469 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D91 D92 15 15 28 28 11 11 28 28 16 24 9 9 24 24 9 9 9 16 16 16 8 8 13 13 17 17 11 11 17 17 11 11 13 13 7 7 10 10 15 15 16 16 14 14 16 16 14 14 15 15 10 10 20 20 10 10 19 19 9 9 9 12 12 12 10 10 30 30 11 11 31 31 13 13 32 32 13 13 33 33 17 17 35 35 3 3 20 20 4 4 19 19 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 25 25 25 25 26 26 26 26 11 11 11 11 15 15 15 15 9 9 16 16 16 16 24 24 24 24 24 24 14 14 11 11 11 11 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 21 23 23 23 23 26 26 26 26 25 25 25 25 23 23 23 23 27 27 27 27 27 27 27 27 10 18 10 18 6 12 6 12 14 14 12 29 12 29 37 38 39 37 38 39 12 22 7 18 7 18 19 20 19 20 21 30 21 30 23 31 23 31 9 22 9 22 6 7 6 7 8 29 8 29 26 32 26 32 25 33 25 33 1 2 34 1 2 34 23 35 23 35 21 36 21 36 4 27 4 27 3 27 3 27 18 36 18 36 5 26 5 26 5 25 5 25 57.8917 -122.9483 -132.9387 46.2214 3.1841 -176.619 -165.76 14.437 -0.4309 179.3429 0.4688 -179.9327 -179.2849 0.3137 178.1838 -62.0324 58.5025 -2.0803 117.7035 -121.7615 0.2246 178.1827 2.7834 -176.357 -178.397 2.4626 -130.8488 49.8543 50.3459 -128.951 -2.075 179.7936 176.7823 -1.3491 179.8631 0.7193 -0.966 179.8902 177.8026 0.2445 0.0448 -177.5133 -159.2654 20.5414 18.1513 -162.042 -0.2988 -179.8509 -178.379 2.0689 -179.7695 1.515 -0.4651 -179.1806 -179.9512 -0.1077 0.7492 -179.4073 122.9081 -120.5445 1.7356 -59.6464 56.901 179.1811 0.1627 -179.1271 178.2753 -1.0145 -0.9973 179.8626 178.1323 -1.0078 -179.4913 -0.1173 -0.7439 178.6302 179.9413 -0.4637 0.0933 179.6883 1.3978 -179.468 -179.3164 -0.1822 -0.4134 179.4923 179.9829 -0.1114 -0.3005 179.7938 -179.6881 0.4062 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00306 0.00528 0.00702 0.00871 0.00912 0.00982 0.01276 0.01491 0.01705 0.01733 0.01763 0.01792 0.01811 0.01943 0.02032 0.02166 0.02222 0.02347 0.02394 0.02419 0.02484 0.02594 0.02741 0.02777 0.02886 0.03106 0.03127 0.04729 0.04943 0.05596 0.05862 0.05947 0.06936 0.07018 0.10352 0.10833 0.11022 0.11292 0.11530 0.11757 0.12159 0.12515 0.12934 0.13259 0.14181 0.15473 0.15749 0.16499 0.17257 0.17877 0.18084 0.18346 0.18596 0.18984 0.19218 0.19233 0.19299 0.19683 0.19984 0.20602 0.20939 0.21893 0.22066 0.22238 0.23864 0.24519 0.25415 0.25608 0.28634 0.30971 0.31094 0.31534 0.32985 0.34014 0.34147 0.34584 0.34733 0.34835 0.35149 0.35357 0.35721 0.35840 0.35915 0.36122 0.36429 0.36546 0.36969 0.37193 0.37542 0.38320 0.39391 0.40969 0.41213 0.42040 0.42536 0.43941 0.44586 0.44962 0.45275 0.46158 0.46343 0.47028 0.47133 0.47589 0.50040 0.52092 0.52493 0.55784 0.65173 0.72362 Angle between quadratic step and forces= 71.59 degrees. 1 2 0.00069395 0.00000035 0.00000011 0.00000003 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 R40 R41 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 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 D91 D92 2.63303 2.61239 2.55527 2.55522 2.54288 2.34136 2.69196 2.56987 1.91170 2.54569 2.54166 2.75712 2.51732 2.66111 2.80800 2.64844 2.63825 2.68665 2.78803 2.62426 2.64568 2.64673 2.80888 2.03672 2.63034 2.04826 2.62997 2.04865 2.61165 2.04545 2.60968 2.04228 2.63449 2.04791 2.05632 2.04787 2.05591 2.05993 2.05959 2.62306 2.62124 2.16908 2.02989 2.06913 1.95819 2.09910 2.22589 1.84012 2.13776 2.06165 2.08360 2.12255 2.05964 2.10090 2.33469 1.80972 2.13813 2.09269 2.10442 2.08600 1.94062 2.04137 2.30048 2.13558 2.10415 2.04345 1.87609 2.12921 2.27786 2.11928 2.07281 2.09064 2.10369 2.07525 2.10415 2.08572 2.12025 2.07701 2.08504 2.12408 2.07405 2.09070 2.09136 2.10106 1.83306 1.93678 1.88302 1.94166 1.89516 1.96818 2.08924 2.09107 2.10277 1.89052 1.91398 1.91117 1.91591 1.91579 1.91629 2.09991 2.06082 2.12244 2.10042 2.06117 2.12155 2.10884 2.10880 2.06554 1.01040 -2.14585 -2.32022 0.80672 0.05557 -3.08258 -2.89306 0.25197 -0.00752 3.13012 0.00818 -3.14042 -3.12911 0.00547 3.10989 -1.08267 1.02106 -0.03631 2.05431 -2.12514 0.00392 3.10988 0.04858 -3.07801 -3.11361 0.04298 -2.28374 0.87012 0.87870 -2.25062 -0.03622 3.13799 3.08543 -0.02355 3.13920 0.01255 -0.01686 3.13968 3.10324 0.00427 0.00078 -3.09819 -2.77971 0.35852 0.31680 -2.82817 -0.00521 -3.13899 -3.11330 0.03611 -3.13757 0.02644 -0.00812 -3.12729 -3.14074 -0.00188 0.01308 -3.13125 2.14515 -2.10390 0.03029 -1.04103 0.99311 3.12730 0.00284 -3.12636 3.11149 -0.01771 -0.01741 3.13919 3.10899 -0.01759 -3.13271 -0.00205 -0.01298 3.11768 3.14057 -0.00809 0.00163 3.13615 0.02440 -3.13231 -3.12966 -0.00318 -0.00721 3.13273 3.14129 -0.00194 -0.00524 3.13799 -3.13615 0.00709 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 -0.00001 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 -0.00001 -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 -0.00003 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00004 -0.00006 -0.00001 0.00003 -0.00002 -0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00003 0.00008 0.00017 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00002 -0.00004 0.00003 0.00001 0.00005 -0.00002 -0.00004 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00000 -0.00005 -0.00005 0.00009 0.00002 -0.00002 -0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00001 0.00002 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00002 0.00003 0.00003 0.00008 0.00135 0.00140 0.00047 0.00039 -0.00087 -0.00094 -0.00003 0.00019 0.00006 -0.00005 -0.00018 -0.00029 0.00003 0.00003 0.00006 0.00029 0.00029 0.00031 -0.00001 0.00004 -0.00013 -0.00019 -0.00003 -0.00009 0.00019 0.00012 0.00009 0.00002 0.00005 0.00000 0.00014 0.00010 0.00002 -0.00000 0.00008 0.00005 -0.00010 -0.00015 0.00005 -0.00001 -0.00040 -0.00033 -0.00056 -0.00049 -0.00006 0.00006 0.00006 0.00018 -0.00006 -0.00007 0.00001 -0.00000 0.00005 0.00004 -0.00002 -0.00003 0.00062 0.00061 0.00059 0.00068 0.00067 0.00065 0.00001 -0.00001 0.00006 0.00004 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00002 -0.00003 -0.00004 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00003 0.00002 0.00004 -0.00006 -0.00001 0.00003 -0.00002 -0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00003 0.00008 0.00017 -0.00001 0.00002 -0.00001 -0.00001 -0.00004 0.00002 0.00002 -0.00004 0.00003 0.00001 0.00005 -0.00002 -0.00004 -0.00002 -0.00001 0.00003 0.00002 -0.00001 -0.00000 -0.00005 -0.00005 0.00009 0.00002 -0.00002 -0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00004 0.00001 0.00002 0.00002 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2.63824 2.68664 2.78805 2.62427 2.64568 2.64673 2.80889 2.03671 2.63034 2.04826 2.62998 2.04864 2.61165 2.04545 2.60969 2.04228 2.63449 2.04792 2.05632 2.04787 2.05591 2.05993 2.05959 2.62305 2.62123 2.16904 2.02997 2.06930 1.95818 2.09911 2.22589 1.84011 2.13772 2.06166 2.08362 2.12251 2.05967 2.10091 2.33475 1.80970 2.13809 2.09268 2.10441 2.08603 1.94064 2.04136 2.30048 2.13553 2.10411 2.04354 1.87611 2.12919 2.27786 2.11925 2.07282 2.09065 2.10367 2.07526 2.10416 2.08570 2.12024 2.07704 2.08503 2.12408 2.07407 2.09071 2.09136 2.10105 1.83306 1.93677 1.88305 1.94166 1.89515 1.96818 2.08924 2.09108 2.10277 1.89048 1.91400 1.91119 1.91592 1.91577 1.91629 2.09992 2.06082 2.12242 2.10043 2.06117 2.12153 2.10883 2.10878 2.06557 1.01043 -2.14577 -2.31887 0.80812 0.05604 -3.08219 -2.89392 0.25103 -0.00755 3.13031 0.00824 -3.14047 -3.12929 0.00518 3.10992 -1.08264 1.02112 -0.03602 2.05460 -2.12483 0.00391 3.10991 0.04845 -3.07820 -3.11365 0.04289 -2.28355 0.87024 0.87879 -2.25060 -0.03617 3.13799 3.08558 -0.02345 3.13923 0.01255 -0.01678 3.13973 3.10314 0.00412 0.00083 -3.09820 -2.78011 0.35819 0.31624 -2.82865 -0.00528 -3.13893 -3.11324 0.03629 -3.13763 0.02637 -0.00811 -3.12729 -3.14069 -0.00184 0.01306 -3.13128 2.14577 -2.10329 0.03089 -1.04035 0.99378 3.12795 0.00285 -3.12637 3.11155 -0.01767 -0.01742 3.13919 3.10900 -0.01757 -3.13272 -0.00204 -0.01298 3.11770 3.14058 -0.00809 0.00165 3.13617 0.02436 -3.13234 -3.12967 -0.00319 -0.00722 3.13274 3.14130 -0.00194 -0.00524 3.13799 -3.13616 0.00708 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000003 0.003109 0.000694 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.005614e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 693 A 666 A 666 1068 693 97 97 2531.3622278303 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 -0.0426728529 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.202555 0.000000 5.479548 3.373551 0.000000 8.500331 7.068892 4.699049 0.000000 7.709366 5.802944 2.714317 2.713703 0.000000 4.802237 4.593503 5.121899 4.978936 5.554550 0.000000 2.989763 3.247448 4.883217 6.196542 6.278931 2.277743 0.000000 4.381920 4.348592 5.928865 7.817377 7.042903 4.165134 4.604576 0.000000 3.388794 3.367488 5.484415 8.144922 7.085096 4.587606 4.376949 1.347120 0.000000 5.117828 4.734126 4.878138 4.870491 5.629181 3.119906 2.472917 6.666314 6.553386 0.000000 4.082297 4.260884 5.355555 5.984223 6.498777 2.829070 1.424524 5.972144 5.794994 1.408197 0.000000 3.166001 3.147562 4.838016 6.516717 6.106943 2.360205 2.419268 2.204608 2.272636 4.499801 3.772158 0.000000 5.361361 4.378359 3.643135 3.643899 4.143271 3.024030 2.953844 6.292262 6.216041 1.485931 2.537448 4.307328 0.000000 2.373411 2.368519 4.769511 7.415415 6.527636 3.712362 3.108951 2.131717 1.332107 5.305118 4.519196 1.421714 5.074424 0.000000 3.564542 3.531761 4.773898 5.719150 5.811673 1.238993 1.359915 3.615378 3.724371 3.137689 2.461874 1.475362 3.159532 2.664559 0.000000 4.328537 4.292803 5.610650 6.856516 6.485846 2.875185 3.688541 1.344988 2.234428 5.596494 4.953610 1.388701 5.288050 2.210032 2.511419 0.000000 6.289179 6.004417 5.936187 5.278510 6.429907 4.286755 3.731548 8.030776 7.937829 1.401494 2.409939 5.859378 2.493117 6.679166 4.453347 6.919758 0.000000 4.524972 5.220346 6.665870 7.192298 7.864822 3.884924 2.417900 6.859848 6.654118 2.433152 1.396102 4.731599 3.809980 5.399608 3.519763 5.872646 2.775409 0.000000 6.626307 5.534352 4.121766 2.372034 3.644613 3.398134 4.093796 6.862643 7.003312 2.498460 3.662589 5.073508 1.400034 6.000690 3.957641 5.785406 3.052556 4.847414 0.000000 4.707701 3.280153 2.370799 4.122756 3.644783 3.505202 3.044177 5.806446 5.510358 2.507363 3.122196 3.989801 1.400591 4.404595 3.248403 5.045926 3.622954 4.443787 2.419515 0.000000 6.589590 6.723208 7.142928 6.614765 7.807530 5.045048 4.215574 8.709914 8.585292 2.436357 2.791892 6.518553 3.783698 7.304814 5.115203 7.603203 1.391914 2.409007 4.405060 4.812261 0.000000 1.393338 1.382417 4.578583 7.919099 6.812768 4.612985 3.294792 3.531464 2.404033 5.344373 4.551854 2.654838 5.201115 1.486397 3.433436 3.680949 6.649013 5.328011 6.337821 4.320641 7.205704 0.000000 5.812804 6.381121 7.455646 7.469599 8.441479 4.885280 3.703851 8.194605 8.019105 2.815270 2.420774 6.043304 4.299655 6.752327 4.739238 7.151322 2.410193 1.391720 5.153119 5.143677 1.394115 6.627908 0.000000 5.697537 5.663373 7.018334 8.730439 7.897817 5.362271 6.035238 1.459003 2.434102 8.046741 7.382369 3.631341 7.609722 3.523010 4.981510 2.515700 9.398286 8.245133 8.046440 7.130392 10.088035 4.819777 9.571725 0.000000 5.534489 3.718154 1.352189 3.609411 2.377356 4.193521 4.199107 5.933532 5.693663 3.768302 4.448478 4.506066 2.402407 4.817865 4.073262 5.317887 4.785253 5.799711 2.769779 1.380985 6.063720 4.832927 6.491174 7.105155 0.000000 7.217120 5.780829 3.609067 1.352166 2.376487 4.110961 5.004387 6.961107 7.133077 3.763653 4.839572 5.479979 2.403292 6.294434 4.654784 6.019439 4.375765 6.111749 1.382026 2.770788 5.750901 6.676223 6.499541 8.016312 2.383095 0.000000 6.761754 5.021085 2.349861 2.349262 1.345636 4.478670 5.069893 6.528917 6.535666 4.283550 5.181758 5.241227 2.797641 5.779023 4.722698 5.810051 5.115024 6.536216 2.416712 2.417245 6.483638 6.031719 7.096057 7.563645 1.388061 1.387102 0.000000 2.068156 2.850017 5.168031 7.083355 6.903868 3.157644 1.011627 4.572174 4.098934 3.249529 2.080831 2.565162 3.762738 2.810208 2.046424 3.897392 4.423036 2.681022 4.996514 3.589331 4.739589 2.676838 4.029090 6.010643 4.713628 5.843982 5.747368 0.000000 5.299692 5.259626 6.197419 6.697309 6.653420 2.824799 4.212670 2.122906 3.248361 5.851646 5.309300 2.243805 5.541280 3.274947 2.913050 1.077784 7.091093 6.199876 5.812866 5.518773 7.777597 4.730049 7.391415 2.815423 5.749478 6.034000 6.011389 4.595445 0.000000 7.149890 6.602515 5.979962 4.772528 6.124120 4.889326 4.611007 8.690608 8.631585 2.144979 3.390725 6.572970 2.674510 7.403787 5.191626 7.573360 1.083891 3.859206 2.826587 3.832230 2.147347 7.383036 3.391727 10.026009 4.780096 4.030291 4.885767 5.343812 7.693248 0.000000 4.143713 5.285876 7.218842 8.064964 8.594901 4.220994 2.607406 6.646649 6.398967 3.407460 2.141827 4.661843 4.676154 5.210902 3.677261 5.761833 3.859302 1.084096 5.753501 5.142833 3.396163 5.129295 2.155533 7.993919 6.473881 6.964029 7.295796 2.546660 6.141325 4.943139 0.000000 7.312372 6.441153 5.203523 2.599359 4.503798 3.652837 4.552324 7.470490 7.725469 2.730724 3.908677 5.659918 2.171278 6.723889 4.416940 6.291378 2.895731 4.895815 1.082405 3.411512 4.131843 7.143231 4.994975 8.619884 3.851744 2.128904 3.385546 5.512483 6.173109 2.556236 5.840892 0.000000 3.835863 2.455071 2.594132 5.202826 4.500739 3.848061 2.725813 5.668491 5.147229 2.747998 2.963742 3.827426 2.172659 3.960668 3.242025 5.048521 3.895022 4.163207 3.411253 1.080729 4.875250 3.564950 4.980577 7.053130 2.124776 3.851100 3.383389 2.982280 5.691871 4.295265 4.724770 4.326441 0.000000 2.014186 2.013456 5.084219 8.775365 7.424211 5.630091 4.376508 3.832443 2.518436 6.398423 5.617680 3.522606 6.200467 2.155311 4.472682 4.315960 7.688180 6.336056 7.316443 5.213864 8.230797 1.088156 7.626139 4.907596 5.568911 7.550041 6.779564 3.705531 5.393010 8.403201 6.069779 8.162111 4.432611 0.000000 7.618632 7.739255 7.989095 7.135774 8.503508 6.032552 5.299256 9.779896 9.668357 3.412760 3.875568 7.592649 4.639684 8.387100 6.176784 8.654402 2.147636 3.394412 5.084981 5.702399 1.083710 8.261117 2.155506 11.148573 6.891375 6.397191 7.213810 5.806857 8.786034 2.469387 4.297722 4.679087 5.810139 9.274226 0.000000 6.389638 7.203316 8.484522 8.510148 9.524312 5.791179 4.564360 8.947355 8.755598 3.898901 3.399946 6.852989 5.383050 7.513530 5.614072 7.934707 3.395958 2.147265 6.215101 6.197961 2.156520 7.345743 1.083684 10.301456 7.555219 7.570031 8.179019 4.752082 8.166748 4.291653 2.481682 5.996801 5.968020 8.299181 2.491902 0.000000 6.417403 6.366921 7.425153 8.528138 7.959726 5.251999 6.302103 2.076077 3.312507 8.158692 7.561780 3.949997 7.714532 4.199617 5.116603 2.620857 9.460914 8.425266 7.990015 7.399956 10.161354 5.605042 9.697848 1.087941 7.358830 7.948979 7.641707 6.424882 2.474733 10.051140 8.220658 8.459300 7.459543 5.829273 11.193726 10.431353 0.000000 5.811492 6.115187 7.853228 9.730712 8.909813 6.048905 6.496597 2.094575 2.749793 8.674094 7.869206 4.187723 8.373062 3.910805 5.562017 3.194742 10.013908 8.595737 8.906760 7.893739 10.592548 5.083698 9.950549 1.090066 7.973347 8.968334 8.524143 6.337851 3.535609 10.715920 8.212671 9.460286 7.707346 5.041901 11.658055 10.597609 1.781645 0.000000 6.112271 5.756458 6.815957 8.794432 7.670030 5.960005 6.606019 2.092426 2.723885 8.510904 7.957208 4.201134 7.913504 3.903235 5.571997 3.213744 9.887193 8.918424 8.310384 7.289721 10.674033 5.051611 10.239145 1.089890 7.074152 8.112165 7.506334 6.576730 3.568623 10.445254 8.733755 8.968962 7.229155 4.996719 11.736483 11.020992 1.781425 1.783477 0.000000 C18H12F5N3O 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 0 369.2041159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4327,-2.1484,1.8462;-1.6563,-.1489,2.3466;.3448,2.5625,2.19;3.246,3.2556,-1.441;1.6532,4.2526,.5169;-.0953,-.3982,-1.9663;-.2128,-1.71,-.108;-4.0802,.539,-1.1977;-4.1447,.2012,.1048;2.2281,-1.3135,-.096;1.1276,-2.1904,-.1508;-2.1226,-.3748,-.758;2.0711,.1547,.0698;-2.9677,-.3561,.3852;-.7376,-.8239,-.9961;-2.8946,.2204,-1.7471;3.515,-1.8625,-.178;1.3274,-3.5698,-.2315;2.7523,1.0304,-.7841;1.2573,.6741,1.0845;3.7131,-3.2374,-.2671;-2.7456,-.7919,1.7888;2.6149,-4.0961,-.2792;-5.2218,1.1701,-1.8512;1.127,2.0425,1.2172;2.6041,2.3945,-.6194;1.7918,2.9218,.3737;-.8393,-2.1856,.5281;-2.6723,.422,-2.7823;4.3694,-1.1967,-.1403;.4631,-4.223,-.2706;3.3791,.6637,-1.5868;.7231,.0308,1.7692;-3.612,-.6215,2.4247;4.7202,-3.6348,-.315;2.7565,-5.1688,-.3395;-4.9491,1.3865,-2.8819;-6.0765,.4938,-1.83;-5.4711,2.0963,-1.3336; 0.2150219 0.1602299 0.1176962 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= 666 RedAO= T EigKep= 1.27D-06 NBF= 666 NBsUse= 662 1.00D-06 EigRej= 8.71D-07 NBFU= 662 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= 682 680 680 682 682 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1432.27927255727 -1432.27927256 1 1.427062296592e+03 -8.425775449063e+03 3.035098916684e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245748364 LenY= 4245267422 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. 12106 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 760000000 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= 5.48D-14 1.00D-09 XBig12= 3.01D+02 7.78D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.48D-14 1.00D-09 XBig12= 5.46D+01 1.50D+00. 117 vectors produced by pass 2 Test12= 5.48D-14 1.00D-09 XBig12= 4.86D-01 8.52D-02. 117 vectors produced by pass 3 Test12= 5.48D-14 1.00D-09 XBig12= 2.87D-03 6.57D-03. 117 vectors produced by pass 4 Test12= 5.48D-14 1.00D-09 XBig12= 1.06D-05 2.27D-04. 114 vectors produced by pass 5 Test12= 5.48D-14 1.00D-09 XBig12= 2.28D-08 9.43D-06. 64 vectors produced by pass 6 Test12= 5.48D-14 1.00D-09 XBig12= 3.66D-11 4.24D-07. 3 vectors produced by pass 7 Test12= 5.48D-14 1.00D-09 XBig12= 5.95D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 766 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 341.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 367.269 -41.781 379.255 -25.386 -14.092 279.302 383.566 -33.822 403.049 -38.761 -17.583 309.464 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT122515.700S 2022-01-11T14:08:45.000 -24.71942 -24.71262 -24.71243 -24.70466 -24.70123 -19.10801 -14.41593 -14.35815 -14.35605 -10.35130 -10.29992 -10.28373 -10.28266 -10.28250 -10.22978 -10.22878 -10.22702 -10.21106 -10.20875 -10.20095 -10.19947 -10.19462 -10.19357 -10.18322 -10.18318 -10.18171 -10.17969 -1.26704 -1.26433 -1.25070 -1.24459 -1.21028 -1.08084 -1.05749 -0.95182 -0.89699 -0.87503 -0.86389 -0.81851 -0.80151 -0.77766 -0.76244 -0.75603 -0.74624 -0.70463 -0.66680 -0.66180 -0.65186 -0.62193 -0.62129 -0.60380 -0.59653 -0.58140 -0.57452 -0.56276 -0.56218 -0.55918 -0.54913 -0.53820 -0.51872 -0.51649 -0.51175 -0.49423 -0.49314 -0.48656 -0.48551 -0.47746 -0.47487 -0.47174 -0.45584 -0.45287 -0.44962 -0.44173 -0.43722 -0.43677 -0.43107 -0.42599 -0.42212 -0.41477 -0.40847 -0.40388 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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 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.133036 -0.105042 -0.179241 -0.207511 -0.226244 -0.409304 -0.022398 0.089745 -0.154533 0.461128 -0.059766 0.924896 1.679301 -0.912942 -0.342892 0.160775 -0.378419 -0.099408 -0.520518 -0.652121 -0.364898 -0.187895 -0.156952 -0.283332 -0.384797 -0.228610 0.246030 0.347164 0.191821 0.167886 0.165648 0.180010 0.205477 0.253208 0.169164 0.171171 0.189115 0.203161 0.204161 -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 24 25 26 27 F F F F F O N N N C C C C C C C C C C C C C C C C C C -0.133036 -0.105042 -0.179241 -0.207511 -0.226244 -0.409304 0.324766 0.089745 -0.154533 0.461128 -0.059766 0.924896 1.679301 -0.912942 -0.342892 0.352596 -0.210533 0.066240 -0.340509 -0.446644 -0.195734 0.065312 0.014219 0.313104 -0.384797 -0.228610 0.246030 0.00000 -1.93729097e+00 -1.84857780e+00 -5.38114296e-01 3.67269499e+02 -4.17808432e+01 3.79255412e+02 -2.53857605e+01 -1.40924699e+01 2.79302418e+02 -4.4615 -0.0008 -0.0007 -0.0005 4.8620 8.1419 17.9146 25.2177 42.9775 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.5940 25.1272 42.9585 56.0731 63.5873 73.6977 84.3285 87.9235 105.1188 120.2370 129.5298 153.7958 167.4212 184.4743 195.9024 232.0791 239.0593 261.8324 270.3141 276.8099 285.9507 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/fluxapyroxad/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 fluxapyroxad CONF3 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 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 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 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 693 A 666 A 666 1068 693 97 97 2531.3622278303 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 -0.0426728529 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.202555 0.000000 5.479548 3.373551 0.000000 8.500331 7.068892 4.699049 0.000000 7.709366 5.802944 2.714317 2.713703 0.000000 4.802237 4.593503 5.121899 4.978936 5.554550 0.000000 2.989763 3.247448 4.883217 6.196542 6.278931 2.277743 0.000000 4.381920 4.348592 5.928865 7.817377 7.042903 4.165134 4.604576 0.000000 3.388794 3.367488 5.484415 8.144922 7.085096 4.587606 4.376949 1.347120 0.000000 5.117828 4.734126 4.878138 4.870491 5.629181 3.119906 2.472917 6.666314 6.553386 0.000000 4.082297 4.260884 5.355555 5.984223 6.498777 2.829070 1.424524 5.972144 5.794994 1.408197 0.000000 3.166001 3.147562 4.838016 6.516717 6.106943 2.360205 2.419268 2.204608 2.272636 4.499801 3.772158 0.000000 5.361361 4.378359 3.643135 3.643899 4.143271 3.024030 2.953844 6.292262 6.216041 1.485931 2.537448 4.307328 0.000000 2.373411 2.368519 4.769511 7.415415 6.527636 3.712362 3.108951 2.131717 1.332107 5.305118 4.519196 1.421714 5.074424 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3.568623 10.445254 8.733755 8.968962 7.229155 4.996719 11.736483 11.020992 1.781425 1.783477 0.000000 C18H12F5N3O 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 0 369.2041159999997 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0.2150219 0.1602299 0.1176962 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= 666 RedAO= T EigKep= 1.27D-06 NBF= 666 NBsUse= 662 1.00D-06 EigRej= 8.71D-07 NBFU= 662 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= 683 683 683 683 683 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1432.27927255741 -1432.27927256 1 1.427062294113e+03 -8.425775448231e+03 3.035098918330e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245748364 LenY= 4245267422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.22826 1.24494 1.25103 1.28392 1.29365 1.31112 1.32349 1.33350 1.33854 1.34494 1.36432 1.36774 1.38459 1.39431 1.40384 1.41861 1.41963 1.42516 1.43705 1.44474 1.44788 1.45460 1.45830 1.47049 1.48130 1.48894 1.49124 1.50277 1.50828 1.51176 1.52075 1.52507 1.53169 1.53438 1.53860 1.54591 1.54942 1.55372 1.55630 1.55856 1.56783 1.56932 1.57533 1.57826 1.58989 1.60012 1.60393 1.61675 1.61960 1.62835 1.63500 1.63773 1.65143 1.66111 1.67303 1.67445 1.68469 1.69091 1.69630 1.72420 1.73732 1.74400 1.75173 1.75893 1.76515 1.77216 1.78120 1.79215 1.80084 1.80990 1.82052 1.83661 1.83992 1.84215 1.86251 1.86863 1.87931 1.88843 1.89060 1.90629 1.91721 1.92181 1.92917 1.93699 1.93960 1.95748 1.95951 1.96890 1.97728 1.98995 1.99572 2.00765 2.01067 2.01212 2.02076 2.02753 2.03350 2.04825 2.05253 2.07091 2.07481 2.07793 2.08083 2.09789 2.10978 2.12544 2.14527 2.15880 2.17139 2.18105 2.19598 2.20273 2.20674 2.21999 2.22924 2.25486 2.26186 2.29439 2.31434 2.32299 2.34416 2.35416 2.36358 2.37361 2.38517 2.39835 2.41865 2.42469 2.44559 2.46227 2.47550 2.48334 2.48427 2.51199 2.52870 2.54166 2.55385 2.57327 2.59196 2.59457 2.62372 2.63288 2.65980 2.66889 2.69250 2.70085 2.70838 2.71552 2.72344 2.72532 2.73908 2.74696 2.74751 2.76194 2.76667 2.76789 2.77997 2.78411 2.79431 2.79851 2.81544 2.82710 2.83086 2.84240 2.85046 2.86201 2.86916 2.87823 2.88796 2.91156 2.92431 2.93077 2.93812 2.95571 2.96463 2.99281 2.99957 3.02544 3.03214 3.03407 3.05249 3.06126 3.07278 3.08620 3.11097 3.11811 3.12671 3.14886 3.15995 3.17825 3.18848 3.21725 3.23966 3.25621 3.30311 3.34251 3.35453 3.36793 3.38625 3.39571 3.40512 3.42083 3.44265 3.48436 3.53725 3.54841 3.57234 3.61470 3.64006 3.64433 3.67377 3.67821 3.68817 3.73250 3.74702 3.75908 3.76992 3.77130 3.77342 3.77687 3.77939 3.82129 3.82419 3.82798 3.83093 3.85252 3.85891 3.86578 3.89652 3.92127 3.92940 3.94732 3.96493 3.98527 4.00453 4.00504 4.01015 4.02065 4.04575 4.07257 4.07544 4.10269 4.11709 4.13000 4.13428 4.18284 4.19320 4.21719 4.29436 4.37490 4.43177 4.60337 4.76720 4.76824 4.84130 4.86396 4.87292 4.88132 4.89887 4.94880 4.98700 5.10556 5.13698 5.29428 5.43900 5.82671 6.30123 6.32812 6.35684 6.36656 6.38357 6.39417 6.41442 6.44232 6.47943 6.50100 6.57107 6.62948 6.67857 6.76523 6.83488 23.50575 23.67544 23.67900 23.76599 23.87645 23.89338 23.91702 23.93190 23.95083 23.96330 23.96899 24.01062 24.06315 24.08077 24.09397 24.11184 24.16137 24.18738 35.50633 35.57167 35.65923 50.04491 66.76130 66.77207 66.79646 66.82380 66.83350 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 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.133036 -0.105042 -0.179241 -0.207511 -0.226244 -0.409303 -0.022398 0.089745 -0.154533 0.461128 -0.059766 0.924896 1.679301 -0.912942 -0.342892 0.160775 -0.378419 -0.099408 -0.520519 -0.652121 -0.364898 -0.187895 -0.156952 -0.283332 -0.384797 -0.228610 0.246030 0.347164 0.191821 0.167886 0.165648 0.180010 0.205477 0.253208 0.169164 0.171171 0.189115 0.203161 0.204161 -0.00000 -4.9241 -4.6986 -1.3677 6.9422 -115.1560 -155.0330 -155.6219 -18.3979 17.2963 -6.0756 26.7810 -13.0961 -13.6849 -18.3979 17.2963 -6.0756 -103.9051 -78.5807 18.5325 -20.3820 12.3226 -69.7485 -68.0493 27.9028 -6.4090 30.1597 -5544.4532 -4039.2051 -1426.1609 -241.9871 302.8031 -168.1525 7.2435 29.2902 -71.0127 -1697.4867 -1114.3706 -1003.2729 -59.1595 34.3516 21.1794 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 APULGAR 2022-01-11T00:00:00.000 0 Wavefunction fluxapyroxad CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1432.2792726 RMSD=5.099e-09 Dipole=2.4848567,-1.0993953,-0.2769862 Quadrupole=12.2597178,-1.2793276,-10.9803903,19.0891921,10.8932068,7.1369856 PG=C01 [X(C18H12F5N3O1)] 0 2.5169436495 -0.6122597509 -2.7115120312 0 1.0677181472 1.0315341126 -2.4902939549 0 -1.5959675798 2.716943671 -1.2882030897 0 -3.7175953779 1.4177018993 2.6982397002 0 -2.9744969239 3.363560961 0.9588077375 0 0.6266184203 -0.8002205221 1.6990227817 0 0.7451711517 -1.4893990718 -0.4687164845 0 3.8579605572 1.6636547433 0.7846440688 0 3.7432059968 1.6983356443 -0.5571312413 0 -1.6402788177 -2.0070853045 -0.0725486497 0 -0.3366039013 -2.4146836123 -0.4150611011 0 2.2363818816 0.2429302451 0.3238624162 0 -1.9881830101 -0.5874348239 0.1949306565 0 2.7672777729 0.8408353802 -0.8516923706 0 1.1454695728 -0.717565792 0.5769422794 0 2.9777992672 0.8170397025 1.3481610498 0 -2.6427189823 -2.9844508222 -0.008854075 0 -0.0743405027 -3.7489860197 -0.7312185125 0 -2.7082624496 -0.2504901369 1.3473404044 0 -1.6146171994 0.4192350644 -0.704356892 0 -2.3785228257 -4.3161058907 -0.3159680095 0 2.3961177373 0.7086532487 -2.2849207375 0 -1.0917887559 -4.6977885848 -0.6930475689 0 4.8583064102 2.4844404744 1.4586676424 0 -1.9489981593 1.7312589287 -0.4325095582 0 -3.0315558832 1.0719111496 1.5855264017 0 -2.6572377281 2.0798970327 0.7092267549 0 1.3367539894 -1.5383692874 -1.2878749594 0 2.9315393712 0.6677213425 2.4145485212 0 -3.6492097309 -2.6826975109 0.2571196482 0 0.9376372831 -4.0362421689 -0.9932291409 0 -3.0017801111 -1.0009061385 2.0700600172 0 -1.0667170477 0.1977405767 -1.6091886401 0 3.0084117126 1.3279475715 -2.9373432355 0 -3.1765201538 -5.0480046862 -0.2718008147 0 -0.8755870636 -5.7298843154 -0.9428609256 0 4.759801428 2.3314919502 2.5312905204 0 5.8556386812 2.187626774 1.1338997938 0 4.6892224008 3.5341134564 1.2189658831 Gaussian 16 11-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C18H12F5N3O)] 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 0 369.2041159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5169,-.6123,-2.7115;1.0677,1.0315,-2.4903;-1.596,2.7169,-1.2882;-3.7176,1.4177,2.6982;-2.9745,3.3636,.9588;.6266,-.8002,1.699;.7452,-1.4894,-.4687;3.858,1.6637,.7846;3.7432,1.6983,-.5571;-1.6403,-2.0071,-.0725;-.3366,-2.4147,-.4151;2.2364,.2429,.3239;-1.9882,-.5874,.1949;2.7673,.8408,-.8517;1.1455,-.7176,.5769;2.9778,.817,1.3482;-2.6427,-2.9845,-.0089;-.0743,-3.749,-.7312;-2.7083,-.2505,1.3473;-1.6146,.4192,-.7044;-2.3785,-4.3161,-.316;2.3961,.7087,-2.2849;-1.0918,-4.6978,-.693;4.8583,2.4844,1.4587;-1.949,1.7313,-.4325;-3.0316,1.0719,1.5855;-2.6572,2.0799,.7092;1.3368,-1.5384,-1.2879;2.9315,.6677,2.4145;-3.6492,-2.6827,.2571;.9376,-4.0362,-.9932;-3.0018,-1.0009,2.0701;-1.0667,.1977,-1.6092;3.0084,1.3279,-2.9373;-3.1765,-5.048,-.2718;-.8756,-5.7299,-.9429;4.7598,2.3315,2.5313;5.8556,2.1876,1.1339;4.6892,3.5341,1.219; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/fluxapyroxad/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 fluxapyroxad CONF3 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 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 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 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 693 A 666 A 666 1068 693 97 97 2531.3622278303 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 -0.0426728529 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.202555 0.000000 5.479548 3.373551 0.000000 8.500331 7.068892 4.699049 0.000000 7.709366 5.802944 2.714317 2.713703 0.000000 4.802237 4.593503 5.121899 4.978936 5.554550 0.000000 2.989763 3.247448 4.883217 6.196542 6.278931 2.277743 0.000000 4.381920 4.348592 5.928865 7.817377 7.042903 4.165134 4.604576 0.000000 3.388794 3.367488 5.484415 8.144922 7.085096 4.587606 4.376949 1.347120 0.000000 5.117828 4.734126 4.878138 4.870491 5.629181 3.119906 2.472917 6.666314 6.553386 0.000000 4.082297 4.260884 5.355555 5.984223 6.498777 2.829070 1.424524 5.972144 5.794994 1.408197 0.000000 3.166001 3.147562 4.838016 6.516717 6.106943 2.360205 2.419268 2.204608 2.272636 4.499801 3.772158 0.000000 5.361361 4.378359 3.643135 3.643899 4.143271 3.024030 2.953844 6.292262 6.216041 1.485931 2.537448 4.307328 0.000000 2.373411 2.368519 4.769511 7.415415 6.527636 3.712362 3.108951 2.131717 1.332107 5.305118 4.519196 1.421714 5.074424 0.000000 3.564542 3.531761 4.773898 5.719150 5.811673 1.238993 1.359915 3.615378 3.724371 3.137689 2.461874 1.475362 3.159532 2.664559 0.000000 4.328537 4.292803 5.610650 6.856516 6.485846 2.875185 3.688541 1.344988 2.234428 5.596494 4.953610 1.388701 5.288050 2.210032 2.511419 0.000000 6.289179 6.004417 5.936187 5.278510 6.429907 4.286755 3.731548 8.030776 7.937829 1.401494 2.409939 5.859378 2.493117 6.679166 4.453347 6.919758 0.000000 4.524972 5.220346 6.665870 7.192298 7.864822 3.884924 2.417900 6.859848 6.654118 2.433152 1.396102 4.731599 3.809980 5.399608 3.519763 5.872646 2.775409 0.000000 6.626307 5.534352 4.121766 2.372034 3.644613 3.398134 4.093796 6.862643 7.003312 2.498460 3.662589 5.073508 1.400034 6.000690 3.957641 5.785406 3.052556 4.847414 0.000000 4.707701 3.280153 2.370799 4.122756 3.644783 3.505202 3.044177 5.806446 5.510358 2.507363 3.122196 3.989801 1.400591 4.404595 3.248403 5.045926 3.622954 4.443787 2.419515 0.000000 6.589590 6.723208 7.142928 6.614765 7.807530 5.045048 4.215574 8.709914 8.585292 2.436357 2.791892 6.518553 3.783698 7.304814 5.115203 7.603203 1.391914 2.409007 4.405060 4.812261 0.000000 1.393338 1.382417 4.578583 7.919099 6.812768 4.612985 3.294792 3.531464 2.404033 5.344373 4.551854 2.654838 5.201115 1.486397 3.433436 3.680949 6.649013 5.328011 6.337821 4.320641 7.205704 0.000000 5.812804 6.381121 7.455646 7.469599 8.441479 4.885280 3.703851 8.194605 8.019105 2.815270 2.420774 6.043304 4.299655 6.752327 4.739238 7.151322 2.410193 1.391720 5.153119 5.143677 1.394115 6.627908 0.000000 5.697537 5.663373 7.018334 8.730439 7.897817 5.362271 6.035238 1.459003 2.434102 8.046741 7.382369 3.631341 7.609722 3.523010 4.981510 2.515700 9.398286 8.245133 8.046440 7.130392 10.088035 4.819777 9.571725 0.000000 5.534489 3.718154 1.352189 3.609411 2.377356 4.193521 4.199107 5.933532 5.693663 3.768302 4.448478 4.506066 2.402407 4.817865 4.073262 5.317887 4.785253 5.799711 2.769779 1.380985 6.063720 4.832927 6.491174 7.105155 0.000000 7.217120 5.780829 3.609067 1.352166 2.376487 4.110961 5.004387 6.961107 7.133077 3.763653 4.839572 5.479979 2.403292 6.294434 4.654784 6.019439 4.375765 6.111749 1.382026 2.770788 5.750901 6.676223 6.499541 8.016312 2.383095 0.000000 6.761754 5.021085 2.349861 2.349262 1.345636 4.478670 5.069893 6.528917 6.535666 4.283550 5.181758 5.241227 2.797641 5.779023 4.722698 5.810051 5.115024 6.536216 2.416712 2.417245 6.483638 6.031719 7.096057 7.563645 1.388061 1.387102 0.000000 2.068156 2.850017 5.168031 7.083355 6.903868 3.157644 1.011627 4.572174 4.098934 3.249529 2.080831 2.565162 3.762738 2.810208 2.046424 3.897392 4.423036 2.681022 4.996514 3.589331 4.739589 2.676838 4.029090 6.010643 4.713628 5.843982 5.747368 0.000000 5.299692 5.259626 6.197419 6.697309 6.653420 2.824799 4.212670 2.122906 3.248361 5.851646 5.309300 2.243805 5.541280 3.274947 2.913050 1.077784 7.091093 6.199876 5.812866 5.518773 7.777597 4.730049 7.391415 2.815423 5.749478 6.034000 6.011389 4.595445 0.000000 7.149890 6.602515 5.979962 4.772528 6.124120 4.889326 4.611007 8.690608 8.631585 2.144979 3.390725 6.572970 2.674510 7.403787 5.191626 7.573360 1.083891 3.859206 2.826587 3.832230 2.147347 7.383036 3.391727 10.026009 4.780096 4.030291 4.885767 5.343812 7.693248 0.000000 4.143713 5.285876 7.218842 8.064964 8.594901 4.220994 2.607406 6.646649 6.398967 3.407460 2.141827 4.661843 4.676154 5.210902 3.677261 5.761833 3.859302 1.084096 5.753501 5.142833 3.396163 5.129295 2.155533 7.993919 6.473881 6.964029 7.295796 2.546660 6.141325 4.943139 0.000000 7.312372 6.441153 5.203523 2.599359 4.503798 3.652837 4.552324 7.470490 7.725469 2.730724 3.908677 5.659918 2.171278 6.723889 4.416940 6.291378 2.895731 4.895815 1.082405 3.411512 4.131843 7.143231 4.994975 8.619884 3.851744 2.128904 3.385546 5.512483 6.173109 2.556236 5.840892 0.000000 3.835863 2.455071 2.594132 5.202826 4.500739 3.848061 2.725813 5.668491 5.147229 2.747998 2.963742 3.827426 2.172659 3.960668 3.242025 5.048521 3.895022 4.163207 3.411253 1.080729 4.875250 3.564950 4.980577 7.053130 2.124776 3.851100 3.383389 2.982280 5.691871 4.295265 4.724770 4.326441 0.000000 2.014186 2.013456 5.084219 8.775365 7.424211 5.630091 4.376508 3.832443 2.518436 6.398423 5.617680 3.522606 6.200467 2.155311 4.472682 4.315960 7.688180 6.336056 7.316443 5.213864 8.230797 1.088156 7.626139 4.907596 5.568911 7.550041 6.779564 3.705531 5.393010 8.403201 6.069779 8.162111 4.432611 0.000000 7.618632 7.739255 7.989095 7.135774 8.503508 6.032552 5.299256 9.779896 9.668357 3.412760 3.875568 7.592649 4.639684 8.387100 6.176784 8.654402 2.147636 3.394412 5.084981 5.702399 1.083710 8.261117 2.155506 11.148573 6.891375 6.397191 7.213810 5.806857 8.786034 2.469387 4.297722 4.679087 5.810139 9.274226 0.000000 6.389638 7.203316 8.484522 8.510148 9.524312 5.791179 4.564360 8.947355 8.755598 3.898901 3.399946 6.852989 5.383050 7.513530 5.614072 7.934707 3.395958 2.147265 6.215101 6.197961 2.156520 7.345743 1.083684 10.301456 7.555219 7.570031 8.179019 4.752082 8.166748 4.291653 2.481682 5.996801 5.968020 8.299181 2.491902 0.000000 6.417403 6.366921 7.425153 8.528138 7.959726 5.251999 6.302103 2.076077 3.312507 8.158692 7.561780 3.949997 7.714532 4.199617 5.116603 2.620857 9.460914 8.425266 7.990015 7.399956 10.161354 5.605042 9.697848 1.087941 7.358830 7.948979 7.641707 6.424882 2.474733 10.051140 8.220658 8.459300 7.459543 5.829273 11.193726 10.431353 0.000000 5.811492 6.115187 7.853228 9.730712 8.909813 6.048905 6.496597 2.094575 2.749793 8.674094 7.869206 4.187723 8.373062 3.910805 5.562017 3.194742 10.013908 8.595737 8.906760 7.893739 10.592548 5.083698 9.950549 1.090066 7.973347 8.968334 8.524143 6.337851 3.535609 10.715920 8.212671 9.460286 7.707346 5.041901 11.658055 10.597609 1.781645 0.000000 6.112271 5.756458 6.815957 8.794432 7.670030 5.960005 6.606019 2.092426 2.723885 8.510904 7.957208 4.201134 7.913504 3.903235 5.571997 3.213744 9.887193 8.918424 8.310384 7.289721 10.674033 5.051611 10.239145 1.089890 7.074152 8.112165 7.506334 6.576730 3.568623 10.445254 8.733755 8.968962 7.229155 4.996719 11.736483 11.020992 1.781425 1.783477 0.000000 C18H12F5N3O 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 0 369.2041159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4327,-2.1484,1.8462;-1.6563,-.1489,2.3466;.3448,2.5625,2.19;3.246,3.2556,-1.441;1.6532,4.2526,.5169;-.0953,-.3982,-1.9663;-.2128,-1.71,-.108;-4.0802,.539,-1.1977;-4.1447,.2012,.1048;2.2281,-1.3135,-.096;1.1276,-2.1904,-.1508;-2.1226,-.3748,-.758;2.0711,.1547,.0698;-2.9677,-.3561,.3852;-.7376,-.8239,-.9961;-2.8946,.2204,-1.7471;3.515,-1.8625,-.178;1.3274,-3.5698,-.2315;2.7523,1.0304,-.7841;1.2573,.6741,1.0845;3.7131,-3.2374,-.2671;-2.7456,-.7919,1.7888;2.6149,-4.0961,-.2792;-5.2218,1.1701,-1.8512;1.127,2.0425,1.2172;2.6041,2.3945,-.6194;1.7918,2.9218,.3737;-.8393,-2.1856,.5281;-2.6723,.422,-2.7823;4.3694,-1.1967,-.1403;.4631,-4.223,-.2706;3.3791,.6637,-1.5868;.7231,.0308,1.7692;-3.612,-.6215,2.4247;4.7202,-3.6348,-.315;2.7565,-5.1688,-.3395;-4.9491,1.3865,-2.8819;-6.0765,.4938,-1.83;-5.4711,2.0963,-1.3336; 0.2150219 0.1602299 0.1176962 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= 666 RedAO= T EigKep= 1.27D-06 NBF= 666 NBsUse= 662 1.00D-06 EigRej= 8.71D-07 NBFU= 662 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= 683 683 683 683 683 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1432.27927255742 -1432.27927255740 0.000000000011 -1432.27927256 2 1.427062295599e+03 -8.425775447945e+03 3.035098916559e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245748364 LenY= 4245267422 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4697 277.39 0.1744 0.000 97 98 0.69405 -1432.11501238 2 Singlet-A 4.6507 266.59 0.0003 0.000 96 98 0.48759 97 99 0.46717 97 102 0.10494 3 Singlet-A 4.9515 250.40 0.0171 0.000 91 98 -0.11716 93 98 0.15414 94 98 0.27469 95 98 0.36757 95 99 0.15725 96 100 -0.12791 97 100 0.39759 4 Singlet-A 4.9999 247.97 0.1571 0.000 91 98 -0.24678 91 99 0.11704 93 98 0.25238 94 98 0.29230 94 99 -0.15922 95 98 -0.24485 96 98 -0.21107 97 99 0.18268 97 100 -0.23060 5 Singlet-A 5.0332 246.33 0.4918 0.000 91 98 0.14120 93 98 -0.16661 94 98 -0.14832 96 98 -0.40666 97 99 0.45997 6 Singlet-A 5.2203 237.50 0.0052 0.000 91 98 0.13994 96 99 0.56445 97 99 -0.12668 97 101 0.16308 97 102 0.25891 7 Singlet-A 5.3195 233.08 0.1018 0.000 94 98 -0.11548 95 98 0.50077 95 99 -0.23105 97 100 -0.38150 8 Singlet-A 5.3938 229.86 0.0446 0.000 90 98 0.11520 91 98 0.10280 92 98 0.10354 93 98 0.12007 96 99 -0.34510 97 101 0.30620 97 102 0.40493 97 104 -0.13366 9 Singlet-A 5.4514 227.43 0.0432 0.000 93 98 -0.44054 94 98 0.47147 96 100 -0.11162 97 100 -0.14523 10 Singlet-A 5.4827 226.14 0.0060 0.000 95 99 0.38876 96 100 -0.37394 97 100 -0.25554 97 101 0.21672 97 102 -0.16817 97 103 -0.10638 PT51674.300S 2022-01-11T14:45:40.000 -24.71942 -24.71262 -24.71243 -24.70466 -24.70123 -19.10801 -14.41593 -14.35815 -14.35605 -10.35130 -10.29992 -10.28373 -10.28266 -10.28250 -10.22978 -10.22878 -10.22702 -10.21106 -10.20875 -10.20095 -10.19947 -10.19462 -10.19357 -10.18322 -10.18318 -10.18171 -10.17969 -1.26704 -1.26433 -1.25070 -1.24459 -1.21028 -1.08084 -1.05749 -0.95182 -0.89699 -0.87503 -0.86389 -0.81851 -0.80151 -0.77766 -0.76244 -0.75603 -0.74624 -0.70463 -0.66680 -0.66180 -0.65186 -0.62193 -0.62129 -0.60380 -0.59653 -0.58140 -0.57452 -0.56276 -0.56218 -0.55918 -0.54913 -0.53820 -0.51872 -0.51649 -0.51175 -0.49423 -0.49314 -0.48656 -0.48551 -0.47746 -0.47487 -0.47174 -0.45584 -0.45287 -0.44962 -0.44173 -0.43722 -0.43677 -0.43107 -0.42599 -0.42212 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0.30656 0.31150 0.31364 0.31530 0.31868 0.32105 0.32697 0.33259 0.33527 0.33850 0.34123 0.34656 0.34966 0.35053 0.35319 0.36067 0.36284 0.36458 0.36699 0.37463 0.37957 0.38132 0.38653 0.39015 0.39188 0.39531 0.39989 0.40373 0.40869 0.41400 0.41867 0.42211 0.42716 0.43049 0.43737 0.45001 0.45209 0.45740 0.46808 0.47450 0.48303 0.48647 0.49022 0.49322 0.50098 0.51350 0.51746 0.52046 0.52398 0.52995 0.53266 0.54067 0.54508 0.55285 0.55721 0.56198 0.56667 0.57467 0.57997 0.58387 0.58959 0.60507 0.61157 0.61465 0.61544 0.61784 0.62248 0.62971 0.63512 0.63740 0.64306 0.65061 0.65371 0.66030 0.66512 0.66622 0.67701 0.68022 0.68570 0.69143 0.69720 0.70218 0.70584 0.70878 0.71669 0.71948 0.72565 0.73193 0.73267 0.73747 0.74483 0.75378 0.75991 0.76396 0.77591 0.77867 0.78365 0.78891 0.79099 0.80027 0.80633 0.81857 0.82444 0.82964 0.83100 0.83861 0.84698 0.85298 0.85897 0.86296 0.87349 0.88073 0.88813 0.88861 0.89435 0.91476 0.92421 0.92614 0.93817 0.94637 0.95457 0.95969 0.96501 0.96751 0.98145 0.99144 0.99578 0.99867 1.00013 1.00797 1.01807 1.02553 1.02904 1.03876 1.04458 1.05029 1.05748 1.06335 1.07302 1.07860 1.08177 1.08593 1.10747 1.11692 1.12081 1.12695 1.13426 1.14337 1.15212 1.15404 1.16482 1.17736 1.19608 1.19818 1.21263 1.22826 1.24494 1.25103 1.28392 1.29365 1.31112 1.32349 1.33350 1.33854 1.34494 1.36432 1.36774 1.38459 1.39431 1.40384 1.41861 1.41963 1.42516 1.43705 1.44474 1.44788 1.45460 1.45830 1.47049 1.48130 1.48894 1.49124 1.50277 1.50828 1.51176 1.52075 1.52507 1.53169 1.53438 1.53860 1.54591 1.54942 1.55372 1.55630 1.55856 1.56783 1.56932 1.57533 1.57826 1.58989 1.60012 1.60393 1.61675 1.61960 1.62835 1.63500 1.63773 1.65143 1.66111 1.67303 1.67445 1.68469 1.69091 1.69630 1.72420 1.73732 1.74400 1.75173 1.75893 1.76515 1.77216 1.78120 1.79215 1.80084 1.80990 1.82052 1.83661 1.83992 1.84215 1.86251 1.86863 1.87931 1.88843 1.89060 1.90629 1.91721 1.92181 1.92917 1.93699 1.93960 1.95748 1.95951 1.96890 1.97728 1.98995 1.99572 2.00765 2.01067 2.01212 2.02076 2.02753 2.03350 2.04825 2.05253 2.07091 2.07481 2.07793 2.08083 2.09789 2.10978 2.12544 2.14527 2.15880 2.17139 2.18105 2.19598 2.20273 2.20674 2.21999 2.22924 2.25486 2.26186 2.29439 2.31434 2.32299 2.34416 2.35416 2.36358 2.37361 2.38517 2.39835 2.41865 2.42469 2.44559 2.46227 2.47550 2.48334 2.48427 2.51199 2.52870 2.54166 2.55385 2.57327 2.59196 2.59457 2.62372 2.63288 2.65980 2.66889 2.69250 2.70085 2.70838 2.71552 2.72344 2.72532 2.73908 2.74696 2.74751 2.76194 2.76667 2.76789 2.77997 2.78411 2.79431 2.79851 2.81544 2.82710 2.83086 2.84240 2.85046 2.86201 2.86916 2.87823 2.88796 2.91156 2.92431 2.93077 2.93812 2.95571 2.96463 2.99281 2.99957 3.02544 3.03214 3.03407 3.05249 3.06126 3.07278 3.08620 3.11097 3.11811 3.12671 3.14886 3.15995 3.17825 3.18848 3.21725 3.23966 3.25621 3.30311 3.34251 3.35453 3.36793 3.38625 3.39571 3.40512 3.42083 3.44265 3.48436 3.53725 3.54841 3.57234 3.61470 3.64006 3.64433 3.67377 3.67821 3.68817 3.73250 3.74702 3.75908 3.76992 3.77130 3.77342 3.77687 3.77939 3.82129 3.82419 3.82798 3.83093 3.85252 3.85891 3.86578 3.89652 3.92127 3.92940 3.94732 3.96493 3.98527 4.00453 4.00504 4.01015 4.02065 4.04575 4.07257 4.07544 4.10269 4.11709 4.13000 4.13428 4.18284 4.19320 4.21719 4.29436 4.37490 4.43177 4.60337 4.76720 4.76824 4.84130 4.86396 4.87292 4.88132 4.89887 4.94880 4.98700 5.10556 5.13698 5.29428 5.43900 5.82671 6.30123 6.32812 6.35684 6.36656 6.38357 6.39417 6.41442 6.44232 6.47943 6.50100 6.57107 6.62948 6.67857 6.76523 6.83488 23.50575 23.67544 23.67900 23.76599 23.87645 23.89338 23.91702 23.93190 23.95083 23.96330 23.96899 24.01062 24.06315 24.08077 24.09397 24.11184 24.16137 24.18738 35.50633 35.57167 35.65923 50.04491 66.76130 66.77207 66.79646 66.82380 66.83350 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 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.133036 -0.105042 -0.179241 -0.207511 -0.226244 -0.409303 -0.022398 0.089745 -0.154533 0.461128 -0.059766 0.924896 1.679301 -0.912942 -0.342892 0.160775 -0.378419 -0.099408 -0.520519 -0.652121 -0.364898 -0.187895 -0.156952 -0.283332 -0.384797 -0.228610 0.246030 0.347164 0.191821 0.167886 0.165648 0.180010 0.205477 0.253208 0.169164 0.171171 0.189115 0.203161 0.204161 -0.00000 -4.9241 -4.6986 -1.3677 6.9422 -115.1560 -155.0330 -155.6219 -18.3979 17.2963 -6.0756 26.7810 -13.0961 -13.6849 -18.3979 17.2963 -6.0756 -103.9050 -78.5807 18.5325 -20.3820 12.3226 -69.7485 -68.0494 27.9028 -6.4090 30.1597 -5544.4533 -4039.2051 -1426.1609 -241.9871 302.8031 -168.1526 7.2435 29.2903 -71.0127 -1697.4867 -1114.3706 -1003.2729 -59.1595 34.3516 21.1794 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 APULGAR 2022-01-11T00:00:00.000 0 Electronic spectrum fluxapyroxad CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1432.2792726 RMSD=2.459e-09 PG=C01 [X(C18H12F5N3O1)] 0 2.5169436495 -0.6122597509 -2.7115120312 0 1.0677181472 1.0315341126 -2.4902939549 0 -1.5959675798 2.716943671 -1.2882030897 0 -3.7175953779 1.4177018993 2.6982397002 0 -2.9744969239 3.363560961 0.9588077375 0 0.6266184203 -0.8002205221 1.6990227817 0 0.7451711517 -1.4893990718 -0.4687164845 0 3.8579605572 1.6636547433 0.7846440688 0 3.7432059968 1.6983356443 -0.5571312413 0 -1.6402788177 -2.0070853045 -0.0725486497 0 -0.3366039013 -2.4146836123 -0.4150611011 0 2.2363818816 0.2429302451 0.3238624162 0 -1.9881830101 -0.5874348239 0.1949306565 0 2.7672777729 0.8408353802 -0.8516923706 0 1.1454695728 -0.717565792 0.5769422794 0 2.9777992672 0.8170397025 1.3481610498 0 -2.6427189823 -2.9844508222 -0.008854075 0 -0.0743405027 -3.7489860197 -0.7312185125 0 -2.7082624496 -0.2504901369 1.3473404044 0 -1.6146171994 0.4192350644 -0.704356892 0 -2.3785228257 -4.3161058907 -0.3159680095 0 2.3961177373 0.7086532487 -2.2849207375 0 -1.0917887559 -4.6977885848 -0.6930475689 0 4.8583064102 2.4844404744 1.4586676424 0 -1.9489981593 1.7312589287 -0.4325095582 0 -3.0315558832 1.0719111496 1.5855264017 0 -2.6572377281 2.0798970327 0.7092267549 0 1.3367539894 -1.5383692874 -1.2878749594 0 2.9315393712 0.6677213425 2.4145485212 0 -3.6492097309 -2.6826975109 0.2571196482 0 0.9376372831 -4.0362421689 -0.9932291409 0 -3.0017801111 -1.0009061385 2.0700600172 0 -1.0667170477 0.1977405767 -1.6091886401 0 3.0084117126 1.3279475715 -2.9373432355 0 -3.1765201538 -5.0480046862 -0.2718008147 0 -0.8755870636 -5.7298843154 -0.9428609256 0 4.759801428 2.3314919502 2.5312905204 0 5.8556386812 2.187626774 1.1338997938 0 4.6892224008 3.5341134564 1.2189658831 Gaussian 16 11-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C18H12F5N3O)] 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 0 369.2041159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.5169,-.6123,-2.7115;1.0677,1.0315,-2.4903;-1.596,2.7169,-1.2882;-3.7176,1.4177,2.6982;-2.9745,3.3636,.9588;.6266,-.8002,1.699;.7452,-1.4894,-.4687;3.858,1.6637,.7846;3.7432,1.6983,-.5571;-1.6403,-2.0071,-.0725;-.3366,-2.4147,-.4151;2.2364,.2429,.3239;-1.9882,-.5874,.1949;2.7673,.8408,-.8517;1.1455,-.7176,.5769;2.9778,.817,1.3482;-2.6427,-2.9845,-.0089;-.0743,-3.749,-.7312;-2.7083,-.2505,1.3473;-1.6146,.4192,-.7044;-2.3785,-4.3161,-.316;2.3961,.7087,-2.2849;-1.0918,-4.6978,-.693;4.8583,2.4844,1.4587;-1.949,1.7313,-.4325;-3.0316,1.0719,1.5855;-2.6572,2.0799,.7092;1.3368,-1.5384,-1.2879;2.9315,.6677,2.4145;-3.6492,-2.6827,.2571;.9376,-4.0362,-.9932;-3.0018,-1.0009,2.0701;-1.0667,.1977,-1.6092;3.0084,1.3279,-2.9373;-3.1765,-5.048,-.2718;-.8756,-5.7299,-.9429;4.7598,2.3315,2.5313;5.8556,2.1876,1.1339;4.6892,3.5341,1.219; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/fluxapyroxad/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 fluxapyroxad CONF3 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 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 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 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 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 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 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1323 A 1161 A 1161 1698 1323 97 97 2531.3622278303 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 -0.0426728529 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.202555 0.000000 5.479548 3.373551 0.000000 8.500331 7.068892 4.699049 0.000000 7.709366 5.802944 2.714317 2.713703 0.000000 4.802237 4.593503 5.121899 4.978936 5.554550 0.000000 2.989763 3.247448 4.883217 6.196542 6.278931 2.277743 0.000000 4.381920 4.348592 5.928865 7.817377 7.042903 4.165134 4.604576 0.000000 3.388794 3.367488 5.484415 8.144922 7.085096 4.587606 4.376949 1.347120 0.000000 5.117828 4.734126 4.878138 4.870491 5.629181 3.119906 2.472917 6.666314 6.553386 0.000000 4.082297 4.260884 5.355555 5.984223 6.498777 2.829070 1.424524 5.972144 5.794994 1.408197 0.000000 3.166001 3.147562 4.838016 6.516717 6.106943 2.360205 2.419268 2.204608 2.272636 4.499801 3.772158 0.000000 5.361361 4.378359 3.643135 3.643899 4.143271 3.024030 2.953844 6.292262 6.216041 1.485931 2.537448 4.307328 0.000000 2.373411 2.368519 4.769511 7.415415 6.527636 3.712362 3.108951 2.131717 1.332107 5.305118 4.519196 1.421714 5.074424 0.000000 3.564542 3.531761 4.773898 5.719150 5.811673 1.238993 1.359915 3.615378 3.724371 3.137689 2.461874 1.475362 3.159532 2.664559 0.000000 4.328537 4.292803 5.610650 6.856516 6.485846 2.875185 3.688541 1.344988 2.234428 5.596494 4.953610 1.388701 5.288050 2.210032 2.511419 0.000000 6.289179 6.004417 5.936187 5.278510 6.429907 4.286755 3.731548 8.030776 7.937829 1.401494 2.409939 5.859378 2.493117 6.679166 4.453347 6.919758 0.000000 4.524972 5.220346 6.665870 7.192298 7.864822 3.884924 2.417900 6.859848 6.654118 2.433152 1.396102 4.731599 3.809980 5.399608 3.519763 5.872646 2.775409 0.000000 6.626307 5.534352 4.121766 2.372034 3.644613 3.398134 4.093796 6.862643 7.003312 2.498460 3.662589 5.073508 1.400034 6.000690 3.957641 5.785406 3.052556 4.847414 0.000000 4.707701 3.280153 2.370799 4.122756 3.644783 3.505202 3.044177 5.806446 5.510358 2.507363 3.122196 3.989801 1.400591 4.404595 3.248403 5.045926 3.622954 4.443787 2.419515 0.000000 6.589590 6.723208 7.142928 6.614765 7.807530 5.045048 4.215574 8.709914 8.585292 2.436357 2.791892 6.518553 3.783698 7.304814 5.115203 7.603203 1.391914 2.409007 4.405060 4.812261 0.000000 1.393338 1.382417 4.578583 7.919099 6.812768 4.612985 3.294792 3.531464 2.404033 5.344373 4.551854 2.654838 5.201115 1.486397 3.433436 3.680949 6.649013 5.328011 6.337821 4.320641 7.205704 0.000000 5.812804 6.381121 7.455646 7.469599 8.441479 4.885280 3.703851 8.194605 8.019105 2.815270 2.420774 6.043304 4.299655 6.752327 4.739238 7.151322 2.410193 1.391720 5.153119 5.143677 1.394115 6.627908 0.000000 5.697537 5.663373 7.018334 8.730439 7.897817 5.362271 6.035238 1.459003 2.434102 8.046741 7.382369 3.631341 7.609722 3.523010 4.981510 2.515700 9.398286 8.245133 8.046440 7.130392 10.088035 4.819777 9.571725 0.000000 5.534489 3.718154 1.352189 3.609411 2.377356 4.193521 4.199107 5.933532 5.693663 3.768302 4.448478 4.506066 2.402407 4.817865 4.073262 5.317887 4.785253 5.799711 2.769779 1.380985 6.063720 4.832927 6.491174 7.105155 0.000000 7.217120 5.780829 3.609067 1.352166 2.376487 4.110961 5.004387 6.961107 7.133077 3.763653 4.839572 5.479979 2.403292 6.294434 4.654784 6.019439 4.375765 6.111749 1.382026 2.770788 5.750901 6.676223 6.499541 8.016312 2.383095 0.000000 6.761754 5.021085 2.349861 2.349262 1.345636 4.478670 5.069893 6.528917 6.535666 4.283550 5.181758 5.241227 2.797641 5.779023 4.722698 5.810051 5.115024 6.536216 2.416712 2.417245 6.483638 6.031719 7.096057 7.563645 1.388061 1.387102 0.000000 2.068156 2.850017 5.168031 7.083355 6.903868 3.157644 1.011627 4.572174 4.098934 3.249529 2.080831 2.565162 3.762738 2.810208 2.046424 3.897392 4.423036 2.681022 4.996514 3.589331 4.739589 2.676838 4.029090 6.010643 4.713628 5.843982 5.747368 0.000000 5.299692 5.259626 6.197419 6.697309 6.653420 2.824799 4.212670 2.122906 3.248361 5.851646 5.309300 2.243805 5.541280 3.274947 2.913050 1.077784 7.091093 6.199876 5.812866 5.518773 7.777597 4.730049 7.391415 2.815423 5.749478 6.034000 6.011389 4.595445 0.000000 7.149890 6.602515 5.979962 4.772528 6.124120 4.889326 4.611007 8.690608 8.631585 2.144979 3.390725 6.572970 2.674510 7.403787 5.191626 7.573360 1.083891 3.859206 2.826587 3.832230 2.147347 7.383036 3.391727 10.026009 4.780096 4.030291 4.885767 5.343812 7.693248 0.000000 4.143713 5.285876 7.218842 8.064964 8.594901 4.220994 2.607406 6.646649 6.398967 3.407460 2.141827 4.661843 4.676154 5.210902 3.677261 5.761833 3.859302 1.084096 5.753501 5.142833 3.396163 5.129295 2.155533 7.993919 6.473881 6.964029 7.295796 2.546660 6.141325 4.943139 0.000000 7.312372 6.441153 5.203523 2.599359 4.503798 3.652837 4.552324 7.470490 7.725469 2.730724 3.908677 5.659918 2.171278 6.723889 4.416940 6.291378 2.895731 4.895815 1.082405 3.411512 4.131843 7.143231 4.994975 8.619884 3.851744 2.128904 3.385546 5.512483 6.173109 2.556236 5.840892 0.000000 3.835863 2.455071 2.594132 5.202826 4.500739 3.848061 2.725813 5.668491 5.147229 2.747998 2.963742 3.827426 2.172659 3.960668 3.242025 5.048521 3.895022 4.163207 3.411253 1.080729 4.875250 3.564950 4.980577 7.053130 2.124776 3.851100 3.383389 2.982280 5.691871 4.295265 4.724770 4.326441 0.000000 2.014186 2.013456 5.084219 8.775365 7.424211 5.630091 4.376508 3.832443 2.518436 6.398423 5.617680 3.522606 6.200467 2.155311 4.472682 4.315960 7.688180 6.336056 7.316443 5.213864 8.230797 1.088156 7.626139 4.907596 5.568911 7.550041 6.779564 3.705531 5.393010 8.403201 6.069779 8.162111 4.432611 0.000000 7.618632 7.739255 7.989095 7.135774 8.503508 6.032552 5.299256 9.779896 9.668357 3.412760 3.875568 7.592649 4.639684 8.387100 6.176784 8.654402 2.147636 3.394412 5.084981 5.702399 1.083710 8.261117 2.155506 11.148573 6.891375 6.397191 7.213810 5.806857 8.786034 2.469387 4.297722 4.679087 5.810139 9.274226 0.000000 6.389638 7.203316 8.484522 8.510148 9.524312 5.791179 4.564360 8.947355 8.755598 3.898901 3.399946 6.852989 5.383050 7.513530 5.614072 7.934707 3.395958 2.147265 6.215101 6.197961 2.156520 7.345743 1.083684 10.301456 7.555219 7.570031 8.179019 4.752082 8.166748 4.291653 2.481682 5.996801 5.968020 8.299181 2.491902 0.000000 6.417403 6.366921 7.425153 8.528138 7.959726 5.251999 6.302103 2.076077 3.312507 8.158692 7.561780 3.949997 7.714532 4.199617 5.116603 2.620857 9.460914 8.425266 7.990015 7.399956 10.161354 5.605042 9.697848 1.087941 7.358830 7.948979 7.641707 6.424882 2.474733 10.051140 8.220658 8.459300 7.459543 5.829273 11.193726 10.431353 0.000000 5.811492 6.115187 7.853228 9.730712 8.909813 6.048905 6.496597 2.094575 2.749793 8.674094 7.869206 4.187723 8.373062 3.910805 5.562017 3.194742 10.013908 8.595737 8.906760 7.893739 10.592548 5.083698 9.950549 1.090066 7.973347 8.968334 8.524143 6.337851 3.535609 10.715920 8.212671 9.460286 7.707346 5.041901 11.658055 10.597609 1.781645 0.000000 6.112271 5.756458 6.815957 8.794432 7.670030 5.960005 6.606019 2.092426 2.723885 8.510904 7.957208 4.201134 7.913504 3.903235 5.571997 3.213744 9.887193 8.918424 8.310384 7.289721 10.674033 5.051611 10.239145 1.089890 7.074152 8.112165 7.506334 6.576730 3.568623 10.445254 8.733755 8.968962 7.229155 4.996719 11.736483 11.020992 1.781425 1.783477 0.000000 C18H12F5N3O 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 0 369.2041159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;1;2;3;4;5;7;8;9;6;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0F0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.4327,-2.1484,1.8462;-1.6563,-.1489,2.3466;.3448,2.5625,2.19;3.246,3.2556,-1.441;1.6532,4.2526,.5169;-.0953,-.3982,-1.9663;-.2128,-1.71,-.108;-4.0802,.539,-1.1977;-4.1447,.2012,.1048;2.2281,-1.3135,-.096;1.1276,-2.1904,-.1508;-2.1226,-.3748,-.758;2.0711,.1547,.0698;-2.9677,-.3561,.3852;-.7376,-.8239,-.9961;-2.8946,.2204,-1.7471;3.515,-1.8625,-.178;1.3274,-3.5698,-.2315;2.7523,1.0304,-.7841;1.2573,.6741,1.0845;3.7131,-3.2374,-.2671;-2.7456,-.7919,1.7888;2.6149,-4.0961,-.2792;-5.2218,1.1701,-1.8512;1.127,2.0425,1.2172;2.6041,2.3945,-.6194;1.7918,2.9218,.3737;-.8393,-2.1856,.5281;-2.6723,.422,-2.7823;4.3694,-1.1967,-.1403;.4631,-4.223,-.2706;3.3791,.6637,-1.5868;.7231,.0308,1.7692;-3.612,-.6215,2.4247;4.7202,-3.6348,-.315;2.7565,-5.1688,-.3395;-4.9491,1.3865,-2.8819;-6.0765,.4938,-1.83;-5.4711,2.0963,-1.3336; 0.2150219 0.1602299 0.1176962 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= 1161 RedAO= T EigKep= 1.01D-06 NBF= 1161 NBsUse= 1155 1.00D-06 EigRej= 8.04D-07 NBFU= 1155 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= 1289 1289 1289 1289 1289 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1432.28298418394 -1432.37199089840 -0.089006714459 -1432.37208304328 -0.000092144875 -1432.37253137215 -0.000448328874 -1432.37258684063 -0.000055468482 -1432.37258976257 -0.000002921940 -1432.37259042011 -0.000000657536 -1432.37259048303 -0.000000062922 -1432.37259048638 -0.000000003352 -1432.37259048672 -0.000000000333 -1432.37259048672 0.000000000002 -1432.37259048640 0.000000000317 -1432.37259049 12 1.426575900511e+03 -8.425961972486e+03 3.035678518258e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243188716 LenY= 4241437064 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. PT52613.400S 2022-01-11T15:22:17.000 -24.71841 -24.71188 -24.71156 -24.70336 -24.70002 -19.10631 -14.41420 -14.35623 -14.35393 -10.34762 -10.29628 -10.27992 -10.27912 -10.27892 -10.22752 -10.22589 -10.22446 -10.20841 -10.20684 -10.19892 -10.19701 -10.19164 -10.19055 -10.18145 -10.18133 -10.18001 -10.17797 -1.26274 -1.26049 -1.24706 -1.24089 -1.20695 -1.07650 -1.05342 -0.94894 -0.89349 -0.87186 -0.86135 -0.81532 -0.79873 -0.77456 -0.76003 -0.75344 -0.74365 -0.70216 -0.66423 -0.65896 -0.64921 -0.61985 -0.61858 -0.60125 -0.59414 -0.57906 -0.57190 -0.56031 -0.55976 -0.55688 -0.54674 -0.53590 -0.51615 -0.51539 -0.50935 -0.49300 -0.49109 -0.48499 -0.48412 -0.47580 -0.47320 -0.47047 -0.45408 -0.45124 -0.44811 -0.44010 -0.43560 -0.43498 -0.42913 -0.42424 -0.42111 -0.41311 -0.40724 -0.40200 -0.40057 -0.38860 -0.38471 -0.37081 -0.36661 -0.35927 -0.35795 -0.33264 -0.30481 -0.29175 -0.28299 -0.27855 -0.27163 -0.26684 -0.25421 -0.24098 -0.05242 -0.03942 -0.02405 -0.01981 -0.01778 -0.01029 0.00020 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0.88062 0.89116 0.89595 0.90904 0.91236 0.91472 0.92530 0.93031 0.93120 0.93400 0.94670 0.95047 0.95319 0.95827 0.96612 0.97161 0.97922 0.98858 0.99582 1.00560 1.01062 1.01448 1.02041 1.02349 1.02663 1.03659 1.03715 1.04263 1.04681 1.05737 1.05818 1.06521 1.07346 1.07743 1.07843 1.08453 1.09793 1.10177 1.11121 1.11366 1.11482 1.12076 1.12608 1.13214 1.13841 1.14374 1.14877 1.15399 1.15514 1.15954 1.16784 1.17297 1.18035 1.18368 1.18534 1.19073 1.19710 1.20454 1.20686 1.21235 1.21602 1.21721 1.21952 1.22379 1.22400 1.23170 1.23450 1.23908 1.24587 1.24820 1.25306 1.25666 1.25868 1.26617 1.26983 1.27189 1.27466 1.28115 1.28509 1.28703 1.29513 1.29847 1.30463 1.30728 1.31017 1.31065 1.31761 1.31899 1.32335 1.33113 1.33349 1.33624 1.34255 1.34358 1.34990 1.35440 1.35655 1.35993 1.36630 1.37042 1.37695 1.37906 1.38485 1.38912 1.39233 1.39605 1.39897 1.40493 1.40744 1.41219 1.41683 1.41900 1.42361 1.42813 1.43243 1.43365 1.44011 1.44427 1.44840 1.44973 1.45359 1.45824 1.46202 1.46619 1.47293 1.47478 1.47776 1.48915 1.49055 1.49875 1.49914 1.50528 1.50738 1.51566 1.52099 1.52491 1.53125 1.53673 1.54287 1.54770 1.55217 1.55382 1.55649 1.56275 1.56915 1.57314 1.57791 1.58139 1.58867 1.59456 1.60297 1.60571 1.60974 1.61651 1.62708 1.63145 1.63411 1.64235 1.64640 1.65122 1.65942 1.66397 1.67208 1.68108 1.68796 1.69114 1.69749 1.70817 1.71022 1.71700 1.72380 1.73264 1.73934 1.74065 1.75182 1.75615 1.77479 1.78069 1.78784 1.79646 1.80158 1.81014 1.81508 1.82119 1.83484 1.84622 1.85150 1.85470 1.86296 1.87300 1.88306 1.88978 1.89534 1.89791 1.90541 1.92087 1.93148 1.94243 1.94655 1.95184 1.96026 1.96193 1.97844 1.98190 1.98387 1.99392 2.00156 2.00812 2.01804 2.02202 2.03196 2.04091 2.05362 2.06265 2.06753 2.07148 2.08127 2.09318 2.09509 2.10135 2.11514 2.11934 2.12502 2.13247 2.14354 2.14427 2.15092 2.16673 2.17427 2.17805 2.19004 2.20242 2.21135 2.22518 2.22868 2.24199 2.25081 2.25612 2.27042 2.29252 2.29606 2.30297 2.31027 2.31843 2.32656 2.33102 2.33884 2.35888 2.37647 2.39014 2.39335 2.41813 2.42192 2.43582 2.44623 2.46148 2.46827 2.48210 2.49770 2.50430 2.51611 2.51977 2.53404 2.54447 2.55216 2.56512 2.56928 2.58226 2.60223 2.62813 2.63817 2.64656 2.66154 2.67309 2.67989 2.69062 2.70416 2.71334 2.72080 2.73484 2.73888 2.74404 2.74704 2.76098 2.76419 2.78246 2.78355 2.78858 2.79318 2.79819 2.80745 2.81095 2.82383 2.83388 2.83795 2.84126 2.85817 2.86062 2.87182 2.87392 2.88073 2.88600 2.90201 2.91096 2.91503 2.91852 2.92482 2.92926 2.93593 2.94073 2.94462 2.95095 2.96535 2.97059 2.97508 2.98315 2.98988 2.99645 2.99852 3.00744 3.01110 3.02105 3.03003 3.04124 3.05002 3.05187 3.06245 3.06746 3.07196 3.08697 3.09817 3.10471 3.12020 3.12238 3.13009 3.13462 3.14545 3.16793 3.17349 3.18357 3.19273 3.19703 3.21143 3.22145 3.22344 3.22512 3.22825 3.23346 3.24454 3.24502 3.26083 3.26384 3.26596 3.27856 3.28228 3.29132 3.29664 3.30660 3.31854 3.32250 3.33256 3.33988 3.34845 3.35392 3.36288 3.36888 3.37744 3.38401 3.39230 3.39885 3.40572 3.41541 3.42083 3.43009 3.43304 3.43669 3.44078 3.45178 3.45360 3.46018 3.47100 3.48179 3.49321 3.49701 3.50656 3.51088 3.52055 3.52520 3.53261 3.54821 3.56016 3.56572 3.57768 3.58002 3.59528 3.59846 3.61366 3.61897 3.63403 3.63985 3.64537 3.66540 3.66781 3.67712 3.68992 3.69587 3.70049 3.72385 3.73206 3.74069 3.74490 3.75545 3.76948 3.77853 3.78069 3.79521 3.81351 3.81873 3.82427 3.83389 3.84155 3.84591 3.85481 3.87187 3.88986 3.89471 3.91130 3.91713 3.94415 3.95137 3.96788 3.97260 3.98471 3.98929 3.99570 4.02418 4.02498 4.03861 4.06129 4.07774 4.08844 4.11092 4.13647 4.15038 4.15236 4.16656 4.16864 4.17482 4.18686 4.20179 4.21395 4.22811 4.24455 4.25394 4.25670 4.25972 4.26569 4.26925 4.28304 4.30090 4.30262 4.31478 4.31702 4.34383 4.34641 4.35178 4.35653 4.37144 4.37926 4.38542 4.38897 4.40231 4.41119 4.41623 4.42513 4.43535 4.43723 4.44264 4.44939 4.47020 4.47439 4.47923 4.48717 4.49229 4.49818 4.50147 4.50860 4.53024 4.53499 4.54300 4.54428 4.55361 4.55967 4.58131 4.59635 4.61147 4.61529 4.63917 4.65124 4.65977 4.66263 4.67581 4.69470 4.69972 4.70647 4.71903 4.72631 4.73515 4.73718 4.74207 4.74437 4.75889 4.76654 4.77286 4.77468 4.79182 4.79345 4.80465 4.81763 4.82660 4.83719 4.85094 4.86221 4.86986 4.87951 4.90860 4.91387 4.92267 4.92604 4.94134 4.94448 4.96322 4.97030 4.97932 5.00069 5.00575 5.02596 5.03968 5.05713 5.08836 5.09961 5.12544 5.13450 5.16057 5.16810 5.18397 5.18973 5.23892 5.24536 5.25803 5.32338 5.33320 5.34736 5.36669 5.39532 5.43489 5.43846 5.45840 5.47602 5.53329 5.60789 5.61616 5.66228 5.68710 5.74166 5.76499 5.77727 5.79422 5.84482 5.86985 5.88443 5.90545 5.92025 5.96496 5.99876 6.05656 6.06218 6.13859 6.17305 6.23214 6.27684 6.29574 6.37421 6.37686 6.43251 6.44389 6.45373 6.50802 6.52350 6.55808 6.56892 6.60509 6.60707 6.60801 6.60999 6.61557 6.61684 6.62050 6.62745 6.63021 6.63862 6.64445 6.67127 6.68451 6.68707 6.69218 6.69242 6.71059 6.72195 6.73596 6.73707 6.74796 6.75751 6.78479 6.79638 6.81148 6.81511 6.83711 6.85705 6.87204 6.88537 6.89800 6.90168 6.92567 6.93180 6.94798 6.99465 7.02276 7.04996 7.08890 7.09580 7.12363 7.13506 7.15969 7.16288 7.18918 7.19794 7.20074 7.21111 7.21328 7.25272 7.26080 7.29052 7.29793 7.30015 7.31334 7.31861 7.32749 7.33891 7.34555 7.35152 7.36631 7.37335 7.37926 7.38131 7.38999 7.43171 7.44177 7.44600 7.45778 7.46775 7.47739 7.48827 7.50509 7.52150 7.53303 7.54369 7.56094 7.56528 7.56953 7.59707 7.60355 7.61231 7.61996 7.63617 7.64938 7.66528 7.68066 7.69586 7.71829 7.72490 7.73116 7.75379 7.76880 7.78530 7.79506 7.81560 7.83068 7.85121 7.87434 7.88613 7.89410 7.92869 7.93812 7.94884 7.95228 7.97388 7.99289 8.00666 8.03425 8.05314 8.05482 8.07305 8.08513 8.10554 8.13402 8.19198 8.26818 8.28741 8.29914 8.33823 8.35269 8.37469 8.39478 8.42202 8.45213 8.46368 8.49702 8.50834 8.54913 8.58690 8.71033 8.87453 8.89651 8.92696 8.98927 9.06687 9.38348 9.38771 10.16442 10.45242 10.47921 10.50405 10.57926 10.69313 10.77153 10.79780 10.84608 10.95925 11.02514 11.21994 11.38923 11.45909 12.19325 14.46847 14.48964 14.68054 14.84715 15.12506 19.29595 19.31699 19.32181 19.33216 19.34404 19.34473 19.35304 19.35357 19.36290 19.37000 19.38889 19.39692 19.41374 19.41540 19.43457 19.44987 19.45580 19.47677 19.48460 19.51349 19.66787 19.67518 19.75454 19.78111 19.80735 24.04551 24.17401 24.37069 24.39417 24.68271 24.95305 24.96055 24.98111 25.04456 25.15178 25.24453 25.33787 25.37897 25.40683 25.44663 25.47790 25.77136 25.81898 36.13814 36.18135 36.23928 50.45281 66.97620 67.01655 67.02671 67.03062 67.06424 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 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H -0.453384 -0.438464 -0.524507 -0.560512 -0.538463 -0.857267 -0.635769 -0.465277 -0.700524 0.832313 0.103547 0.314092 1.740768 0.008319 0.660652 0.112959 -0.540184 -0.165848 -0.620702 -0.642326 -0.387183 0.887788 -0.141252 -0.051911 -0.031510 0.249037 0.624989 0.316534 0.220966 0.160148 0.155326 0.179140 0.181717 0.195611 0.157721 0.159270 0.170908 0.161133 0.162143 -0.00000 -4.8779 -4.4733 -1.2472 6.7350 -115.4137 -153.6551 -154.8221 -17.5267 17.0354 -6.0421 25.8832 -12.3581 -13.5251 -17.5267 17.0354 -6.0421 -102.7025 -71.6552 19.6629 -19.9493 14.2014 -69.2284 -66.7534 28.5764 -5.5214 29.3416 -5549.0297 -4014.0347 -1420.2943 -225.0898 298.1259 -148.1930 5.5262 27.4369 -69.4062 -1690.2559 -1113.6364 -994.9853 -60.6336 31.2417 23.9401 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS16 APULGAR 2022-01-11T00:00:00.000 0 Single Point fluxapyroxad CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1432.3725905 RMSD=3.683e-09 Dipole=2.4302365,-1.0145648,-0.2929682 Quadrupole=12.046515,-1.2883026,-10.7582124,18.2610697,10.5747251,7.1947762 PG=C01 [X(C18H12F5N3O1)] 0 2.5169436495 -0.6122597509 -2.7115120312 0 1.0677181472 1.0315341126 -2.4902939549 0 -1.5959675798 2.716943671 -1.2882030897 0 -3.7175953779 1.4177018993 2.6982397002 0 -2.9744969239 3.363560961 0.9588077375 0 0.6266184203 -0.8002205221 1.6990227817 0 0.7451711517 -1.4893990718 -0.4687164845 0 3.8579605572 1.6636547433 0.7846440688 0 3.7432059968 1.6983356443 -0.5571312413 0 -1.6402788177 -2.0070853045 -0.0725486497 0 -0.3366039013 -2.4146836123 -0.4150611011 0 2.2363818816 0.2429302451 0.3238624162 0 -1.9881830101 -0.5874348239 0.1949306565 0 2.7672777729 0.8408353802 -0.8516923706 0 1.1454695728 -0.717565792 0.5769422794 0 2.9777992672 0.8170397025 1.3481610498 0 -2.6427189823 -2.9844508222 -0.008854075 0 -0.0743405027 -3.7489860197 -0.7312185125 0 -2.7082624496 -0.2504901369 1.3473404044 0 -1.6146171994 0.4192350644 -0.704356892 0 -2.3785228257 -4.3161058907 -0.3159680095 0 2.3961177373 0.7086532487 -2.2849207375 0 -1.0917887559 -4.6977885848 -0.6930475689 0 4.8583064102 2.4844404744 1.4586676424 0 -1.9489981593 1.7312589287 -0.4325095582 0 -3.0315558832 1.0719111496 1.5855264017 0 -2.6572377281 2.0798970327 0.7092267549 0 1.3367539894 -1.5383692874 -1.2878749594 0 2.9315393712 0.6677213425 2.4145485212 0 -3.6492097309 -2.6826975109 0.2571196482 0 0.9376372831 -4.0362421689 -0.9932291409 0 -3.0017801111 -1.0009061385 2.0700600172 0 -1.0667170477 0.1977405767 -1.6091886401 0 3.0084117126 1.3279475715 -2.9373432355 0 -3.1765201538 -5.0480046862 -0.2718008147 0 -0.8755870636 -5.7298843154 -0.9428609256 0 4.759801428 2.3314919502 2.5312905204 0 5.8556386812 2.187626774 1.1338997938 0 4.6892224008 3.5341134564 1.2189658831