Gaussian 16 GINC-DEPAZ14 APULGAR Optimization fluopyram CONF8 gas EM64L-G16RevC.01 13-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 100 100 646 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C16H11ClF6N2O)] C1[X(C16H11ClF6N2O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 385.6274191999998 0 1 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;6;7;9;10;8;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0F0F0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6313,-3.0462,-1.6204;.4818,1.2824,-.2366;1.5111,1.5017,-2.1077;1.3773,-.4321,-1.1849;-3.4016,2.5696,-.5765;-4.743,1.1343,-1.4587;-4.8712,1.588,.6439;3.2452,-2.0986,.909;1.5208,-.9548,1.823;-1.3984,-.5518,1.4225;-.1487,-2.5936,1.0347;.7392,-2.1163,2.1761;-1.1741,-1.5811,.6152;3.318,.265,.7777;2.6837,-1.0519,1.1472;2.8287,1.1426,-.1907;-1.8927,-1.7029,-.5755;-3.0389,.3144,-.0644;-2.8299,-.7495,-.9251;4.5133,.5686,1.4199;3.5214,2.3146,-.476;-2.294,.3636,1.1045;1.5526,.8677,-.9343;5.1932,1.7412,1.1419;4.6942,2.6182,.1925;-4.0198,1.4032,-.3699;.4744,-2.8736,.1832;-.6624,-3.5134,1.3349;.1418,-1.8686,3.0515;1.4176,-2.9208,2.4564;1.0913,-.0544,1.9501;-3.3787,-.8478,-1.8513;4.9114,-.1278,2.1458;3.1553,2.9956,-1.2314;-2.4219,1.1729,1.8149;6.1163,1.9644,1.6598;5.2212,3.5338,-.0386; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3049856/Gau-26463.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3049856/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/fluopyram/gas/CONF8/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 fluopyram CONF8 gas 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 35 19 19 19 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 4 5 6 7 8 9 9 9 10 10 11 11 11 11 12 12 13 14 14 14 16 16 17 18 18 18 19 20 20 21 21 22 24 24 25 17 23 23 23 26 26 26 15 12 15 31 13 22 12 13 27 28 29 30 17 15 16 20 21 23 19 19 22 26 32 24 33 25 34 35 25 36 37 1.7219 1.3436 1.3344 1.3352 1.3362 1.3345 1.3367 1.2115 1.4438 1.3485 1.0057 1.3272 1.3196 1.5227 1.5008 1.0916 1.0955 1.0884 1.089 1.3961 1.5076 1.3955 1.3904 1.3911 1.5023 1.3819 1.3842 1.3869 1.497 1.0811 1.3836 1.0819 1.3836 1.0809 1.0844 1.3855 1.0817 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 15 13 12 12 12 13 13 27 9 9 9 11 11 29 10 10 11 15 15 16 8 8 9 14 14 21 1 1 13 19 19 22 17 17 18 14 14 24 16 16 25 10 10 18 2 2 2 3 3 4 20 20 25 21 21 24 5 5 5 6 6 7 9 9 9 10 11 11 11 11 11 11 12 12 12 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 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 15 31 31 22 13 27 28 27 28 28 11 29 30 29 30 30 11 17 17 16 20 20 9 14 14 21 23 23 13 19 19 22 26 26 18 32 32 24 33 33 25 34 34 18 35 35 3 4 16 4 16 16 25 36 36 24 37 37 6 7 18 7 18 18 122.1036 117.2748 119.7361 120.406 113.3572 109.4045 109.3395 110.1825 108.8221 105.426 112.6123 108.1004 108.6617 110.7416 108.9435 107.6404 117.9441 119.9652 122.0876 124.877 116.0558 118.9872 124.0856 120.7607 115.011 119.839 121.7514 118.4056 120.4985 119.1913 120.3088 118.0515 122.0725 119.8709 118.3806 119.8833 121.7361 120.9795 119.0552 119.9653 120.521 120.3591 119.1167 122.8855 116.0977 121.0168 106.5669 107.0583 111.3138 107.0626 112.0034 112.4897 119.8063 119.8737 120.3174 119.8369 119.7058 120.4534 107.4833 106.9309 111.3028 107.5504 112.0274 111.2954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 31 31 31 12 12 31 31 22 22 13 13 13 13 13 27 27 27 28 28 28 12 12 27 27 28 28 10 10 11 11 16 16 20 20 15 15 20 20 15 15 16 16 14 14 23 23 14 14 14 21 21 21 1 1 13 13 22 22 26 26 19 19 26 26 19 19 19 22 22 22 14 14 33 33 16 16 34 34 20 20 36 36 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 12 12 12 12 12 12 15 15 15 15 13 13 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 23 23 23 23 23 23 19 19 19 19 19 19 19 19 22 22 22 22 26 26 26 26 26 26 24 24 24 24 25 25 25 25 25 25 25 25 11 29 30 11 29 30 8 14 8 14 11 17 18 35 9 29 30 9 29 30 9 29 30 10 17 10 17 10 17 1 19 1 19 8 9 8 9 21 23 21 23 24 33 24 33 25 34 25 34 2 3 4 2 3 4 18 32 18 32 17 32 17 32 10 35 10 35 5 6 7 5 6 7 25 36 25 36 24 37 24 37 21 37 21 37 -82.675 154.6577 38.1125 86.5146 -36.1527 -152.6979 -8.4579 175.8678 -177.389 6.9366 -179.6704 -0.2971 -0.145 179.8971 -62.3249 58.8473 177.0491 61.0804 -177.7473 -59.5456 176.0732 -62.7545 55.4472 -14.2002 166.4407 -137.1774 43.4634 107.691 -71.6682 -178.9921 0.5707 0.3544 179.9172 113.1341 -71.0346 -63.5669 112.2644 -178.0866 2.6519 -1.4749 179.2636 178.9826 -0.9751 2.0765 -177.8812 0.0478 179.3928 179.3338 -1.3212 84.3455 -156.46 -35.8086 -94.9261 24.2684 144.9197 179.1738 -0.7537 -0.3947 179.6778 -0.0293 179.8967 179.1467 -0.9272 0.3105 -179.7336 -178.8843 1.0716 -113.2757 7.0965 127.5494 65.8858 -173.7421 -53.2892 -1.2293 179.3451 178.728 -0.6976 0.8182 -179.8989 -178.5349 0.7479 -0.2342 -179.5116 179.1889 -0.0886 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 672 A 646 A 1041 672 2676.2977092694 37 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= 646 RedAO= T EigKep= 1.21D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 8.30D-07 NBFU= 644 Berny optimization. local minimum Step number 26 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00226 0.00526 0.00723 0.00906 0.00966 0.01094 0.01655 0.01739 0.01906 0.02109 0.02119 0.02250 0.02256 0.02264 0.02286 0.02291 0.02298 0.02304 0.02311 0.02442 0.02484 0.02672 0.02912 0.02990 0.04121 0.04963 0.05421 0.05528 0.06234 0.09500 0.09608 0.10723 0.10798 0.11105 0.12976 0.13326 0.13498 0.15663 0.15821 0.15943 0.15988 0.16002 0.16008 0.16057 0.21217 0.21997 0.22403 0.22648 0.22858 0.23069 0.23407 0.24168 0.24575 0.24697 0.24884 0.25011 0.25038 0.25069 0.25230 0.25723 0.26057 0.26592 0.26857 0.29347 0.29646 0.30515 0.30816 0.32125 0.33087 0.34187 0.34392 0.34555 0.34836 0.34965 0.35473 0.35598 0.35772 0.35808 0.35879 0.35912 0.36092 0.39658 0.42487 0.42944 0.43381 0.46133 0.46640 0.46825 0.47208 0.47704 0.47890 0.48305 0.49003 0.52071 0.54162 0.55977 0.57742 0.58021 0.58403 0.59039 0.60346 0.64343 0.73453 0.97303 -2.93000714e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 3.31010 2.58433 2.54718 2.55563 2.56155 2.55847 2.55048 2.31064 2.75821 2.56609 1.90653 2.52671 2.51936 2.89368 2.85252 2.06464 2.07336 2.05837 2.05936 2.65906 2.86243 2.65383 2.64085 2.64099 2.84955 2.61598 2.63239 2.62607 2.83875 2.04544 2.62753 2.04678 2.62732 2.04459 2.04816 2.63257 2.04814 2.04737 2.11549 2.04587 2.09053 2.09556 1.98250 1.90272 1.91490 1.91141 1.89854 1.84905 1.95274 1.88522 1.88064 1.93715 1.90451 1.90214 2.05764 2.09671 2.12884 2.18901 2.02192 2.07076 2.15475 2.09543 2.03115 2.09748 2.12695 2.05875 2.10733 2.07499 2.10086 2.07113 2.09192 2.11952 2.06163 2.10570 2.11584 2.11302 2.06605 2.10408 2.10118 2.08567 2.09623 2.14030 2.03733 2.10554 1.85155 1.85609 1.94669 1.86532 1.96539 1.97081 2.09319 2.09126 2.09869 2.09023 2.09039 2.10248 1.85966 1.86773 1.94836 1.87530 1.94925 1.95816 -1.44862 2.69741 0.64489 1.42615 -0.71100 -2.76352 -0.16504 3.04212 -3.03310 0.17407 3.12554 -0.01249 -0.00318 -3.13967 -1.10379 1.00345 3.09992 1.03279 3.14003 -1.04669 3.05045 -1.12549 0.97098 -0.27964 2.85833 -2.41140 0.72656 1.85836 -1.28686 -3.12149 0.02049 0.02381 -3.11740 2.11932 -1.08548 -0.96244 2.11594 -3.10462 0.04158 -0.02439 3.12182 3.12144 -0.01067 0.03540 -3.09671 -0.00070 3.12560 3.13647 -0.02042 1.39097 -2.81275 -0.69807 -1.74611 0.33335 2.44803 3.12957 -0.00693 -0.01241 3.13428 -0.00272 3.13375 3.10191 -0.04481 0.01096 -3.13593 -3.09306 0.04324 -1.34137 0.73862 2.84541 1.76220 -2.44099 -0.33420 -0.02110 3.13024 3.11080 -0.02105 0.01547 -3.14010 -3.11074 0.01688 -0.00472 -3.13225 3.12708 -0.00044 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 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-0.00002 0.00003 -0.00002 -0.00005 -0.00013 -0.00013 -0.00013 -0.00007 -0.00007 -0.00007 0.00001 -0.00001 -0.00005 -0.00008 0.00000 0.00001 0.00002 -0.00003 0.00004 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 0.00005 0.00004 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00010 -0.00008 -0.00009 -0.00007 0.00003 0.00005 0.00002 0.00004 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00003 -0.00002 -0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00002 0.00002 0.00000 -0.00002 -0.00004 -0.00003 0.00002 0.00001 0.00006 -0.00020 -0.00015 -0.00016 -0.00024 -0.00019 -0.00020 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00001 3.31011 2.58433 2.54720 2.55561 2.56156 2.55847 2.55049 2.31064 2.75821 2.56609 1.90653 2.52672 2.51936 2.89368 2.85252 2.06464 2.07336 2.05837 2.05936 2.65906 2.86243 2.65384 2.64085 2.64099 2.84956 2.61599 2.63238 2.62607 2.83874 2.04544 2.62753 2.04678 2.62732 2.04459 2.04817 2.63257 2.04814 2.04737 2.11551 2.04587 2.09053 2.09556 1.98251 1.90272 1.91490 1.91141 1.89854 1.84905 1.95274 1.88523 1.88065 1.93715 1.90450 1.90214 2.05763 2.09670 2.12884 2.18899 2.02193 2.07076 2.15476 2.09542 2.03114 2.09747 2.12695 2.05875 2.10733 2.07498 2.10087 2.07114 2.09194 2.11950 2.06163 2.10570 2.11584 2.11302 2.06606 2.10407 2.10118 2.08567 2.09623 2.14030 2.03734 2.10554 1.85154 1.85609 1.94669 1.86531 1.96538 1.97082 2.09319 2.09126 2.09869 2.09023 2.09039 2.10248 1.85971 1.86773 1.94834 1.87533 1.94923 1.95811 -1.44875 2.69728 0.64476 1.42609 -0.71107 -2.76359 -0.16503 3.04211 -3.03315 0.17399 3.12555 -0.01248 -0.00316 -3.13970 -1.10375 1.00350 3.09996 1.03283 3.14008 -1.04665 3.05050 -1.12544 0.97102 -0.27963 2.85833 -2.41140 0.72656 1.85837 -1.28686 -3.12150 0.02047 0.02380 -3.11741 2.11922 -1.08556 -0.96253 2.11588 -3.10459 0.04163 -0.02436 3.12186 3.12142 -0.01069 0.03538 -3.09672 -0.00070 3.12560 3.13644 -0.02044 1.39097 -2.81277 -0.69809 -1.74609 0.33336 2.44803 3.12956 -0.00692 -0.01240 3.13430 -0.00270 3.13375 3.10188 -0.04485 0.01093 -3.13592 -3.09305 0.04329 -1.34157 0.73847 2.84525 1.76197 -2.44118 -0.33440 -0.02110 3.13024 3.11080 -0.02105 0.01546 -3.14010 -3.11076 0.01687 -0.00471 -3.13224 3.12710 -0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.000654 0.000186 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.107532e-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 1 2 3 4 5 6 7 8 9 9 9 10 10 11 11 11 11 12 12 13 14 14 14 16 16 17 18 18 18 19 20 20 21 21 22 24 24 25 17 23 23 23 26 26 26 15 12 15 31 13 22 12 13 27 28 29 30 17 15 16 20 21 23 19 19 22 26 32 24 33 25 34 35 25 36 37 1.7516 1.3676 1.3479 1.3524 1.3555 1.3539 1.3497 1.2227 1.4596 1.3579 1.0089 1.3371 1.3332 1.5313 1.5095 1.0926 1.0972 1.0892 1.0898 1.4071 1.5147 1.4043 1.3975 1.3976 1.5079 1.3843 1.393 1.3897 1.5022 1.0824 1.3904 1.0831 1.3903 1.082 1.0838 1.3931 1.0838 1.0834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 15 13 12 12 12 13 13 27 9 9 9 11 11 29 10 10 11 15 15 16 8 8 9 14 14 21 1 1 13 19 19 22 17 17 18 14 14 24 16 16 25 10 10 18 2 2 2 3 3 4 20 20 25 21 21 24 5 5 5 6 6 7 9 9 9 10 11 11 11 11 11 11 12 12 12 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 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 15 31 31 22 13 27 28 27 28 28 11 29 30 29 30 30 11 17 17 16 20 20 9 14 14 21 23 23 13 19 19 22 26 26 18 32 32 24 33 33 25 34 34 18 35 35 3 4 16 4 16 16 25 36 36 24 37 37 6 7 18 7 18 18 121.2085 117.2197 119.7788 120.0666 113.589 109.0175 109.7156 109.5156 108.7785 105.9429 111.8837 108.0151 107.753 110.9907 109.1201 108.9847 117.8939 120.1325 121.9733 125.421 115.8475 118.6458 123.4581 120.0591 116.3764 120.1766 121.8655 117.9574 120.7412 118.8881 120.3707 118.6672 119.8584 121.4394 118.1227 120.6479 121.2288 121.067 118.376 120.5548 120.3885 119.5003 120.1054 122.6303 116.7306 120.6385 106.0857 106.3459 111.5368 106.8747 112.6083 112.9191 119.9312 119.8206 120.2458 119.7615 119.7705 120.4631 106.5507 107.0128 111.6329 107.447 111.6836 112.1942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 31 31 31 12 12 31 31 22 22 13 13 13 13 13 27 27 27 28 28 28 12 12 27 27 28 28 10 10 11 11 16 16 20 20 15 15 20 20 15 15 16 16 14 14 23 23 14 14 14 21 21 21 1 1 13 13 22 22 26 26 19 19 26 26 19 19 19 22 22 22 14 14 33 33 16 16 34 34 20 20 36 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 12 12 12 12 12 12 15 15 15 15 13 13 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 23 23 23 23 23 23 19 19 19 19 19 19 19 19 22 22 22 22 26 26 26 26 26 26 24 24 24 24 25 25 25 25 25 25 25 11 29 30 11 29 30 8 14 8 14 11 17 18 35 9 29 30 9 29 30 9 29 30 10 17 10 17 10 17 1 19 1 19 8 9 8 9 21 23 21 23 24 33 24 33 25 34 25 34 2 3 4 2 3 4 18 32 18 32 17 32 17 32 10 35 10 35 5 6 7 5 6 7 25 36 25 36 24 37 24 37 21 37 21 -82.9997 154.5504 36.9495 81.7125 -40.7373 -158.3383 -9.4564 174.3009 -173.7837 9.9735 179.0805 -0.7158 -0.1821 -179.8898 -63.2423 57.4937 177.6125 59.1743 179.9104 -59.9709 174.7781 -64.4859 55.6329 -16.0223 163.77 -138.1633 41.6289 106.4761 -73.7317 -178.8483 1.1738 1.364 -178.6139 121.4282 -62.1934 -55.1438 121.2346 -177.8818 2.3823 -1.3972 178.8669 178.8455 -0.6111 2.0284 -177.4282 -0.0398 179.0839 179.7063 -1.17 79.6967 -161.1589 -39.9965 -100.0449 19.0996 140.2619 179.3109 -0.3971 -0.7108 179.5812 -0.1557 179.5505 177.7263 -2.5675 0.6277 -179.6756 -177.2194 2.4773 -76.8549 42.3199 163.0298 100.9669 -139.8582 -19.1484 -1.2091 179.3493 178.2358 -1.2058 0.8861 -179.9142 -178.2323 0.9674 -0.2705 -179.4645 179.1687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0442344436 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 385.6274191999998 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0.2996372 0.1254253 0.1056141 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= 653 653 653 653 653 MxSgAt= 37 MxSgA2= 37. 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= 646 RedAO= T EigKep= 1.28D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 8.75D-07 NBFU= 644 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= 650 650 650 650 650 MxSgAt= 37 MxSgA2= 37. 1 4.31175373e-01 -4.78456752e-01 -7.96931401e-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 17 9 9 9 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.001641198 -0.010914468 -0.009329161 -0.014310138 0.004093657 0.008976161 -0.001005481 0.007261447 -0.013179707 -0.003603411 -0.014719617 -0.002874139 0.006970872 0.014483800 -0.002649474 -0.008199399 -0.002594393 -0.012086003 -0.010317322 0.002624677 0.011924461 0.006682874 -0.014790892 -0.003771508 -0.002875585 0.003981885 0.002681615 0.005512053 0.002051422 0.010256899 0.001243509 -0.003319134 -0.000738119 -0.002219700 -0.006874643 0.006439199 0.002124703 -0.005044133 -0.001873854 0.000296996 -0.002681365 0.000074977 -0.000337663 0.010649665 0.001609140 0.000546474 0.000410706 0.000053162 -0.001245987 0.003893956 0.002577384 0.001027009 -0.001455142 -0.000121548 -0.003155554 0.000092922 -0.005427966 0.002578816 -0.002178955 0.004315852 -0.001200713 0.004767179 -0.003799301 -0.003851373 0.007792809 0.003553146 0.012293623 0.002022989 0.004053857 0.004567113 0.000771737 0.002439609 0.002489242 0.004526658 -0.001104515 0.007247893 -0.009712543 0.001142769 0.000666435 0.000886178 -0.000884794 -0.000935560 -0.001067012 0.000200488 -0.001028204 0.000829262 0.000454893 0.001990086 -0.000330121 -0.000759731 -0.001523881 0.002525302 -0.001281371 -0.001037984 0.001041032 -0.000240635 -0.000217139 -0.001419125 0.000494428 -0.001878871 -0.000605340 -0.001249839 -0.001041065 0.001358744 -0.000330637 0.001348211 0.000343191 0.000776761 0.000757924 0.001297663 -0.000322499 0.014790892 0.005256484 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1860.81882818181 -1860.81884131478 -0.000013132975 -1860.81884130543 0.000000009356 -1860.81884145060 -0.000000145173 -1860.81884146360 -0.000000013000 -1860.81884146688 -0.000000003275 -1860.81884146696 -0.000000000088 -1860.81884146689 0.000000000073 -1860.81884146685 0.000000000042 -1860.81884146694 -0.000000000087 -1860.81884147 10 1.854900406611e+03 -9.728920241264e+03 3.342313670396e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245806455 LenY= 4245354199 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) PT261359S 2022-01-13T04:14:25.000 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 Cl F F F F F F O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.365667 0.029845 -0.082881 0.025788 -0.048500 -0.138453 -0.073731 -0.265913 0.017964 0.077564 -0.436204 -0.609627 -0.216658 0.441386 -0.913446 -0.248791 0.055978 -0.901411 0.048281 -0.121208 0.048221 -0.206141 0.316628 0.077543 -0.191870 1.046294 0.206942 0.182357 0.173950 0.186834 0.278824 0.164596 0.147513 0.142882 0.147605 0.136881 0.135292 -0.00000 -101.57657 -24.73035 -24.73007 -24.72892 -24.72781 -24.72701 -24.72446 -19.10085 -14.34982 -14.34457 -10.44894 -10.44843 -10.28971 -10.26862 -10.25538 -10.24443 -10.23289 -10.23227 -10.22866 -10.22125 -10.21766 -10.21060 -10.20589 -10.20516 -10.20426 -10.19468 -9.49122 -7.25591 -7.24605 -7.24556 -1.33499 -1.33406 -1.24858 -1.24822 -1.24402 -1.24285 -1.05466 -0.98974 -0.93975 -0.90207 -0.89908 -0.85869 -0.81282 -0.80596 -0.79089 -0.77338 -0.73357 -0.72576 -0.69276 -0.66646 -0.65985 -0.65204 -0.63596 -0.61440 -0.61279 -0.61203 -0.61019 -0.59936 -0.59398 -0.59272 -0.54890 -0.54152 -0.52173 -0.50870 -0.50135 -0.49743 -0.49108 -0.49014 -0.48873 -0.48549 -0.47729 -0.47051 -0.46271 -0.45707 -0.45509 -0.44988 -0.44960 -0.44598 -0.43861 -0.43511 -0.43389 -0.43060 -0.42915 -0.42628 -0.41180 -0.40561 -0.39861 -0.39018 -0.38504 -0.38012 -0.37576 -0.37524 -0.34194 -0.31912 -0.29729 -0.29423 -0.29238 -0.28135 -0.27354 -0.26574 -0.07128 -0.06196 -0.05805 -0.04692 -0.00665 -0.00531 -0.00071 0.00902 0.01064 0.01503 0.02223 0.02598 0.03321 0.03625 0.04018 0.04282 0.04564 0.04672 0.05573 0.06171 0.06228 0.06530 0.06690 0.07032 0.07485 0.08451 0.08665 0.09075 0.09306 0.09678 0.09786 0.10030 0.10125 0.10898 0.11235 0.11365 0.11694 0.12207 0.12345 0.12864 0.13026 0.13313 0.13347 0.13889 0.14179 0.14700 0.15005 0.15111 0.15191 0.15738 0.15809 0.16157 0.16192 0.16741 0.17122 0.17429 0.17714 0.18012 0.18153 0.18480 0.18588 0.18857 0.19169 0.19290 0.19657 0.19818 0.19927 0.20067 0.20839 0.20981 0.21237 0.21499 0.21755 0.21855 0.22079 0.22286 0.22525 0.22925 0.23371 0.23826 0.24086 0.24425 0.24864 0.25092 0.25239 0.25773 0.25927 0.26097 0.26414 0.26803 0.27044 0.27676 0.27993 0.28281 0.28349 0.29090 0.29548 0.29635 0.29797 0.30316 0.30931 0.31420 0.31679 0.31828 0.32199 0.33036 0.33177 0.33466 0.33690 0.34077 0.34448 0.34806 0.35403 0.35655 0.36179 0.36612 0.37066 0.37180 0.37557 0.37820 0.38193 0.38885 0.39067 0.39458 0.39992 0.40400 0.40799 0.41465 0.42050 0.42512 0.42878 0.43418 0.44241 0.44694 0.45627 0.45945 0.46679 0.47630 0.47752 0.48170 0.48834 0.49377 0.49772 0.50001 0.50896 0.51221 0.51627 0.52462 0.52855 0.53271 0.53557 0.54122 0.54999 0.55625 0.56191 0.56474 0.56801 0.58324 0.58859 0.59692 0.60021 0.60661 0.61170 0.61798 0.62326 0.62370 0.62788 0.62992 0.63854 0.64450 0.64676 0.65572 0.66456 0.66953 0.67494 0.67968 0.68272 0.68786 0.69167 0.70024 0.70524 0.70600 0.71585 0.72291 0.72619 0.73352 0.73691 0.74878 0.75275 0.75850 0.76394 0.76626 0.77318 0.77740 0.78779 0.79788 0.80274 0.81541 0.81967 0.83203 0.83400 0.84073 0.84520 0.85344 0.86583 0.87785 0.87879 0.88594 0.89827 0.91026 0.91115 0.92251 0.92466 0.92628 0.94033 0.95731 0.96128 0.96283 0.97325 0.97882 0.98699 1.00532 1.01215 1.01690 1.01936 1.03251 1.03909 1.04925 1.05931 1.07157 1.07445 1.07639 1.08302 1.09342 1.10048 1.11068 1.11897 1.12899 1.13884 1.15436 1.15695 1.18271 1.20354 1.21027 1.22528 1.24204 1.26078 1.27144 1.28528 1.29965 1.30698 1.31143 1.32416 1.34052 1.34538 1.36649 1.37619 1.38271 1.39198 1.39933 1.40219 1.40663 1.42294 1.42524 1.43027 1.43832 1.44348 1.44533 1.45226 1.46075 1.46722 1.48259 1.48802 1.49087 1.49378 1.49723 1.50977 1.51438 1.52164 1.52295 1.53568 1.53910 1.54621 1.54824 1.56055 1.56580 1.57179 1.57855 1.58430 1.59169 1.60849 1.61729 1.62769 1.63144 1.64608 1.64759 1.64897 1.66514 1.67398 1.68235 1.69356 1.70556 1.70763 1.71933 1.72637 1.72884 1.74983 1.75385 1.75721 1.76671 1.77917 1.78082 1.79270 1.80675 1.81295 1.81971 1.82391 1.84373 1.84609 1.85887 1.88033 1.88391 1.88931 1.89845 1.90494 1.91479 1.92567 1.93596 1.94739 1.95166 1.95473 1.96688 1.97138 1.97889 1.98252 2.00921 2.01795 2.02600 2.03107 2.04692 2.04895 2.06464 2.07450 2.08875 2.10535 2.10917 2.11851 2.13377 2.14497 2.17477 2.19201 2.19513 2.20359 2.22900 2.23924 2.26744 2.27241 2.29473 2.32065 2.33531 2.33928 2.34536 2.35754 2.37233 2.38390 2.39026 2.40961 2.43583 2.45191 2.48119 2.49891 2.53384 2.53948 2.56456 2.57326 2.58568 2.59603 2.60063 2.60745 2.62980 2.63470 2.66142 2.67606 2.69522 2.71018 2.73219 2.73370 2.73700 2.74450 2.75432 2.76108 2.76980 2.77275 2.77931 2.78248 2.79623 2.80162 2.80842 2.81653 2.83229 2.84941 2.86452 2.87288 2.88522 2.88978 2.91879 2.92280 2.92714 2.94228 2.95016 2.96318 2.97387 2.99284 3.00249 3.01668 3.02851 3.03444 3.04939 3.05919 3.06923 3.08785 3.13299 3.16067 3.20638 3.22147 3.22964 3.24759 3.32338 3.33470 3.36206 3.38201 3.41926 3.45061 3.47658 3.48747 3.51397 3.51601 3.56325 3.60763 3.62679 3.66111 3.68288 3.70289 3.70863 3.73676 3.73808 3.74335 3.74414 3.75414 3.76146 3.76344 3.76860 3.77246 3.78486 3.79419 3.79860 3.80509 3.81601 3.86543 3.90104 3.90455 3.91623 3.92384 3.94323 3.95407 3.95874 3.97571 4.00254 4.01710 4.04186 4.08003 4.10361 4.10707 4.13359 4.16085 4.16432 4.17357 4.18908 4.19183 4.24685 4.26768 4.44904 4.49667 4.69380 4.69540 4.82722 4.84513 4.90109 4.92307 4.94195 4.95156 4.96107 5.14159 5.24466 5.26803 5.78837 6.30983 6.32850 6.34004 6.35244 6.36299 6.37963 6.40488 6.41875 6.42584 6.44905 6.45552 6.46355 6.50310 6.53487 6.71559 6.74791 6.75273 6.77913 9.80066 23.49058 23.49901 23.60496 23.64630 23.85770 23.86599 23.90504 23.92559 23.93259 23.95123 23.98554 24.02709 24.05040 24.07310 24.08854 24.16623 25.91293 26.22717 26.79542 35.60839 35.66028 50.04007 66.74012 66.75526 66.77408 66.78657 66.81114 66.83431 215.79887 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 Cl F F F F F F O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.313464 0.017271 -0.085644 0.048497 -0.053410 -0.091564 -0.123234 -0.281749 0.028378 0.088105 -0.331735 -0.606108 -0.351530 0.732279 -0.811019 -0.030562 0.080659 -0.619115 0.199801 -0.203307 -0.034282 -0.487353 -0.043926 0.012838 -0.228666 0.946153 0.204385 0.181004 0.176961 0.188940 0.271030 0.167924 0.153560 0.144577 0.149912 0.139459 0.138007 -0.00000 6.26817731e-01 -4.62490458e-01 -6.54055524e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5932 -1.1755 -1.6624 2.5853 -149.7326 -155.0055 -154.0368 -20.7626 -5.1717 -4.4611 3.1923 -2.0805 -1.1118 -20.7626 -5.1717 -4.4611 65.6384 -46.2195 13.4589 -10.1507 -62.7363 -4.0911 -31.2429 -8.1026 -1.1005 -11.4588 -8051.8708 -2886.1972 -1181.5849 -268.7096 -132.5933 -20.8199 -43.5087 22.4263 27.8536 -1945.2799 -1632.7522 -680.8317 -51.9856 26.9898 68.2858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1860.8188415 3.337E-9 3.414E-6 0.086846,-0.7919952,0.7051492,16.3200972,1.2022712,-0.2606192 C01 [X(C16H11Cl1F6N2O1)] 0.4925441 0.6064528 0.6513078 0.000000046 -0.000002742 -0.000002432 -0.000003072 0.000001383 0.000000803 -0.000002324 0.000004770 -0.000008916 0.000000193 0.000008319 0.000000298 0.000009081 0.000003712 0.000000944 -0.000002997 -0.000009951 0.000000817 0.000007004 -0.000001702 0.000006801 0.000003182 -0.000001851 -0.000001974 0.000000737 -0.000000533 -0.000001113 -0.000000456 0.000003948 0.000002742 -0.000000359 0.000001357 0.000001347 0.000000218 0.000001178 0.000000959 0.000000575 -0.000004864 -0.000001789 0.000002003 -0.000000775 -0.000000380 -0.000004333 0.000000456 0.000002863 0.000001201 0.000002387 -0.000003207 -0.000000557 0.000003432 0.000002875 -0.000006421 -0.000000844 0.000002108 -0.000001161 0.000003118 -0.000001339 -0.000001362 -0.000000895 0.000001011 -0.000000236 -0.000001053 -0.000001027 0.000003331 0.000003673 0.000000981 0.000001080 -0.000016916 0.000007947 0.000001946 0.000000321 -0.000000878 0.000001358 0.000000320 -0.000000099 -0.000007269 0.000005498 -0.000009965 0.000000138 -0.000000011 0.000000197 -0.000000418 0.000000121 0.000000026 0.000000287 -0.000000281 0.000001261 -0.000000194 -0.000000567 0.000000223 0.000000164 0.000000125 -0.000000186 -0.000001358 -0.000000453 0.000000541 0.000000582 0.000000069 0.000000040 0.000000037 -0.000000401 -0.000000538 -0.000001474 0.000000424 0.000000818 0.000000369 -0.000000370 -0.000000444 0.000000459 -0.000000405 -0.000001316 385.6274191999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;6;7;9;10;8;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0F0F0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4729,-3.0024,-1.7416;.4315,1.3643,.173;1.2506,1.7667,-1.7957;1.1876,-.2695,-1.0514;-3.4607,2.2632,-1.3389;-5.1065,.863,-1.123;-4.461,2.0585,.5812;3.2615,-2.0991,1.0314;1.4989,-.9405,1.8805;-1.4811,-.6116,1.4539;-.1338,-2.603,1.0369;.7203,-2.1287,2.216;-1.1814,-1.6039,.6093;3.3377,.266,.8179;2.6865,-1.0383,1.2294;2.7916,1.202,-.0753;-1.8313,-1.6923,-.6356;-3.0501,.2853,-.1082;-2.7666,-.7414,-1.006;4.6162,.4976,1.3323;3.5093,2.3529,-.4126;-2.3866,.3054,1.1127;1.4294,1.012,-.6933;5.3233,1.6493,1.0055;4.7676,2.5819,.1325;-4.0205,1.3664,-.4905;.5205,-2.83,.1919;-.6304,-3.5466,1.2955;.0981,-1.8914,3.0779;1.4199,-2.9179,2.4902;1.0272,-.0501,1.9315;-3.2643,-.8013,-1.9653;5.0502,-.2477,1.9875;3.0846,3.0594,-1.1133;-2.5865,1.0864,1.8371;6.3093,1.8135,1.4245;5.3146,3.4781,-.1348; Gaussian 16 GINC-DEPAZ14 APULGAR Optimization fluopyram CONF8 gas EM64L-G16RevC.01 105 C1[X(C16H11ClF6N2O)] 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 0 385.6274191999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;6;7;9;10;8;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0F0F0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4729,-3.0024,-1.7416;.4315,1.3643,.173;1.2506,1.7667,-1.7957;1.1876,-.2695,-1.0514;-3.4607,2.2632,-1.3389;-5.1065,.863,-1.123;-4.461,2.0585,.5812;3.2615,-2.0991,1.0314;1.4989,-.9405,1.8805;-1.4811,-.6116,1.4539;-.1338,-2.603,1.0369;.7203,-2.1287,2.216;-1.1814,-1.6039,.6093;3.3377,.266,.8179;2.6865,-1.0383,1.2294;2.7916,1.202,-.0753;-1.8313,-1.6923,-.6356;-3.0501,.2853,-.1082;-2.7666,-.7414,-1.006;4.6162,.4976,1.3323;3.5093,2.3529,-.4126;-2.3866,.3054,1.1127;1.4294,1.012,-.6933;5.3233,1.6493,1.0055;4.7676,2.5819,.1325;-4.0205,1.3664,-.4905;.5205,-2.83,.1919;-.6304,-3.5466,1.2955;.0981,-1.8914,3.0779;1.4199,-2.9179,2.4902;1.0272,-.0501,1.9315;-3.2643,-.8013,-1.9653;5.0502,-.2477,1.9875;3.0846,3.0594,-1.1133;-2.5865,1.0864,1.8371;6.3093,1.8135,1.4245;5.3146,3.4781,-.1348; Optimization fluopyram CONF8 gas 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 35 19 19 19 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/fluopyram/gas/CONF8/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 1 2 3 4 5 6 7 8 9 9 9 10 10 11 11 11 11 12 12 13 14 14 14 16 16 17 18 18 18 19 20 20 21 21 22 24 24 25 17 23 23 23 26 26 26 15 12 15 31 13 22 12 13 27 28 29 30 17 15 16 20 21 23 19 19 22 26 32 24 33 25 34 35 25 36 37 1.7516 1.3676 1.3479 1.3524 1.3555 1.3539 1.3497 1.2227 1.4596 1.3579 1.0089 1.3371 1.3332 1.5313 1.5095 1.0926 1.0972 1.0892 1.0898 1.4071 1.5147 1.4043 1.3975 1.3976 1.5079 1.3843 1.393 1.3897 1.5022 1.0824 1.3904 1.0831 1.3903 1.082 1.0838 1.3931 1.0838 1.0834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 15 13 12 12 12 13 13 27 9 9 9 11 11 29 10 10 11 15 15 16 8 8 9 14 14 21 1 1 13 19 19 22 17 17 18 14 14 24 16 16 25 10 10 18 2 2 2 3 3 4 20 20 25 21 21 24 5 5 5 6 6 7 9 9 9 10 11 11 11 11 11 11 12 12 12 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 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 15 31 31 22 13 27 28 27 28 28 11 29 30 29 30 30 11 17 17 16 20 20 9 14 14 21 23 23 13 19 19 22 26 26 18 32 32 24 33 33 25 34 34 18 35 35 3 4 16 4 16 16 25 36 36 24 37 37 6 7 18 7 18 18 121.2085 117.2197 119.7788 120.0666 113.589 109.0175 109.7156 109.5156 108.7785 105.9429 111.8837 108.0151 107.753 110.9907 109.1201 108.9847 117.8939 120.1325 121.9733 125.421 115.8475 118.6458 123.4581 120.0591 116.3764 120.1766 121.8655 117.9574 120.7412 118.8881 120.3707 118.6672 119.8584 121.4394 118.1227 120.6479 121.2288 121.067 118.376 120.5548 120.3885 119.5003 120.1054 122.6303 116.7306 120.6385 106.0857 106.3459 111.5368 106.8747 112.6083 112.9191 119.9312 119.8206 120.2458 119.7615 119.7705 120.4631 106.5507 107.0128 111.6329 107.447 111.6836 112.1942 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 15 15 15 31 31 31 12 12 31 31 22 22 13 13 13 13 13 27 27 27 28 28 28 12 12 27 27 28 28 10 10 11 11 16 16 20 20 15 15 20 20 15 15 16 16 14 14 23 23 14 14 14 21 21 21 1 1 13 13 22 22 26 26 19 19 26 26 19 19 19 22 22 22 14 14 33 33 16 16 34 34 20 20 36 36 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 12 12 12 12 12 12 15 15 15 15 13 13 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 23 23 23 23 23 23 19 19 19 19 19 19 19 19 22 22 22 22 26 26 26 26 26 26 24 24 24 24 25 25 25 25 25 25 25 25 11 29 30 11 29 30 8 14 8 14 11 17 18 35 9 29 30 9 29 30 9 29 30 10 17 10 17 10 17 1 19 1 19 8 9 8 9 21 23 21 23 24 33 24 33 25 34 25 34 2 3 4 2 3 4 18 32 18 32 17 32 17 32 10 35 10 35 5 6 7 5 6 7 25 36 25 36 24 37 24 37 21 37 21 37 -82.9997 154.5504 36.9495 81.7125 -40.7373 -158.3383 -9.4564 174.3009 -173.7837 9.9735 179.0805 -0.7158 -0.1821 -179.8898 -63.2423 57.4937 177.6125 59.1743 179.9104 -59.9709 174.7781 -64.4859 55.6329 -16.0223 163.77 -138.1633 41.6289 106.4761 -73.7317 -178.8483 1.1738 1.364 -178.6139 121.4282 -62.1934 -55.1438 121.2346 -177.8818 2.3823 -1.3972 178.8669 178.8455 -0.6111 2.0284 -177.4282 -0.0398 179.0839 179.7063 -1.17 79.6967 -161.1589 -39.9965 -100.0449 19.0996 140.2619 179.3109 -0.3971 -0.7108 179.5812 -0.1557 179.5505 177.7263 -2.5675 0.6277 -179.6756 -177.2194 2.4773 -76.8549 42.3199 163.0298 100.9669 -139.8582 -19.1484 -1.2091 179.3493 178.2358 -1.2058 0.8861 -179.9142 -178.2323 0.9674 -0.2705 -179.4645 179.1687 -0.0253 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00015 0.00148 0.00226 0.00414 0.00536 0.00725 0.00954 0.01314 0.01516 0.01666 0.01726 0.01829 0.01881 0.02166 0.02295 0.02419 0.02541 0.02561 0.02674 0.02707 0.02758 0.02809 0.02974 0.03236 0.03679 0.04043 0.04227 0.04399 0.05312 0.06196 0.07998 0.08431 0.11158 0.11386 0.11612 0.11783 0.11968 0.12050 0.12109 0.12285 0.12625 0.12904 0.13063 0.13147 0.13959 0.16325 0.17873 0.18851 0.18882 0.19287 0.19335 0.19550 0.20345 0.20451 0.21520 0.21610 0.22104 0.22946 0.23066 0.23903 0.24170 0.24334 0.24573 0.25021 0.25534 0.26090 0.26370 0.27563 0.29404 0.32021 0.32280 0.32729 0.33037 0.33209 0.33838 0.33870 0.34065 0.34647 0.34677 0.35523 0.35672 0.35761 0.36002 0.36119 0.36215 0.36737 0.37706 0.38823 0.40625 0.41270 0.44515 0.44722 0.45106 0.45713 0.46430 0.46777 0.47374 0.47715 0.50045 0.50422 0.50482 0.50762 0.55071 0.70065 0.79937 Angle between quadratic step and forces= 80.78 degrees. 1 2 0.00036734 0.00000006 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 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 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 3.31010 2.58433 2.54718 2.55563 2.56155 2.55847 2.55048 2.31064 2.75821 2.56609 1.90653 2.52671 2.51936 2.89368 2.85252 2.06464 2.07336 2.05837 2.05936 2.65906 2.86243 2.65383 2.64085 2.64099 2.84955 2.61598 2.63239 2.62607 2.83875 2.04544 2.62753 2.04678 2.62732 2.04459 2.04816 2.63257 2.04814 2.04737 2.11549 2.04587 2.09053 2.09556 1.98250 1.90272 1.91490 1.91141 1.89854 1.84905 1.95274 1.88522 1.88064 1.93715 1.90451 1.90214 2.05764 2.09671 2.12884 2.18901 2.02192 2.07076 2.15475 2.09543 2.03115 2.09748 2.12695 2.05875 2.10733 2.07499 2.10086 2.07113 2.09192 2.11952 2.06163 2.10570 2.11584 2.11302 2.06605 2.10408 2.10118 2.08567 2.09623 2.14030 2.03733 2.10554 1.85155 1.85609 1.94669 1.86532 1.96539 1.97081 2.09319 2.09126 2.09869 2.09023 2.09039 2.10248 1.85966 1.86773 1.94836 1.87530 1.94925 1.95816 -1.44862 2.69741 0.64489 1.42615 -0.71100 -2.76352 -0.16504 3.04212 -3.03310 0.17407 3.12554 -0.01249 -0.00318 -3.13967 -1.10379 1.00345 3.09992 1.03279 3.14003 -1.04669 3.05045 -1.12549 0.97098 -0.27964 2.85833 -2.41140 0.72656 1.85836 -1.28686 -3.12149 0.02049 0.02381 -3.11740 2.11932 -1.08548 -0.96244 2.11594 -3.10462 0.04158 -0.02439 3.12182 3.12144 -0.01067 0.03540 -3.09671 -0.00070 3.12560 3.13647 -0.02042 1.39097 -2.81275 -0.69807 -1.74611 0.33335 2.44803 3.12957 -0.00693 -0.01241 3.13428 -0.00272 3.13375 3.10191 -0.04481 0.01096 -3.13593 -3.09306 0.04324 -1.34137 0.73862 2.84541 1.76220 -2.44099 -0.33420 -0.02110 3.13024 3.11080 -0.02105 0.01547 -3.14010 -3.11074 0.01688 -0.00472 -3.13225 3.12708 -0.00044 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00002 0.00001 0.00004 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -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 0.00002 -0.00002 -0.00001 -0.00000 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 0.00002 0.00000 0.00003 -0.00002 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00003 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00004 0.00001 -0.00001 0.00003 -0.00002 -0.00004 -0.00022 -0.00024 -0.00023 -0.00025 -0.00027 -0.00026 -0.00005 -0.00008 -0.00002 -0.00004 0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00000 -0.00001 -0.00003 -0.00000 -0.00001 -0.00003 -0.00001 -0.00002 0.00024 0.00024 0.00024 0.00024 0.00026 0.00027 -0.00003 -0.00004 -0.00003 -0.00004 -0.00016 -0.00013 -0.00014 -0.00011 0.00007 0.00012 0.00004 0.00009 -0.00006 -0.00005 -0.00004 -0.00003 -0.00001 -0.00000 -0.00007 -0.00005 0.00000 -0.00002 -0.00002 0.00006 0.00003 0.00003 0.00001 0.00003 0.00002 0.00004 0.00002 0.00000 -0.00002 -0.00004 -0.00004 0.00000 0.00000 0.00004 0.00024 0.00027 0.00026 0.00020 0.00023 0.00022 0.00001 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00002 0.00001 0.00002 0.00002 3.31012 2.58433 2.54722 2.55559 2.56156 2.55848 2.55048 2.31064 2.75821 2.56609 1.90653 2.52672 2.51936 2.89368 2.85252 2.06465 2.07336 2.05837 2.05936 2.65906 2.86243 2.65384 2.64085 2.64099 2.84956 2.61599 2.63238 2.62607 2.83875 2.04544 2.62753 2.04678 2.62732 2.04459 2.04816 2.63257 2.04814 2.04737 2.11551 2.04585 2.09052 2.09555 1.98252 1.90272 1.91491 1.91139 1.89854 1.84904 1.95273 1.88524 1.88064 1.93716 1.90450 1.90213 2.05765 2.09670 2.12883 2.18899 2.02194 2.07076 2.15478 2.09541 2.03114 2.09747 2.12695 2.05875 2.10732 2.07499 2.10087 2.07114 2.09191 2.11952 2.06162 2.10570 2.11585 2.11302 2.06606 2.10407 2.10118 2.08567 2.09623 2.14030 2.03734 2.10553 1.85153 1.85609 1.94668 1.86531 1.96537 1.97084 2.09319 2.09126 2.09869 2.09023 2.09039 2.10248 1.85970 1.86773 1.94835 1.87533 1.94923 1.95812 -1.44884 2.69718 0.64466 1.42590 -0.71127 -2.76379 -0.16509 3.04205 -3.03311 0.17403 3.12556 -0.01248 -0.00315 -3.13969 -1.10381 1.00346 3.09992 1.03276 3.14002 -1.04670 3.05042 -1.12550 0.97095 -0.27940 2.85857 -2.41117 0.72680 1.85862 -1.28659 -3.12152 0.02045 0.02378 -3.11744 2.11916 -1.08561 -0.96258 2.11584 -3.10456 0.04170 -0.02435 3.12191 3.12138 -0.01072 0.03537 -3.09673 -0.00071 3.12560 3.13640 -0.02047 1.39097 -2.81277 -0.69809 -1.74606 0.33338 2.44806 3.12958 -0.00690 -0.01239 3.13432 -0.00270 3.13375 3.10188 -0.04485 0.01091 -3.13593 -3.09306 0.04328 -1.34113 0.73889 2.84567 1.76240 -2.44076 -0.33398 -0.02110 3.13024 3.11080 -0.02105 0.01545 -3.14011 -3.11077 0.01686 -0.00470 -3.13223 3.12711 -0.00042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001389 0.000367 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.038915e-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 1 2 3 4 5 6 7 8 9 9 9 10 10 11 11 11 11 12 12 13 14 14 14 16 16 17 18 18 18 19 20 20 21 21 22 24 24 25 17 23 23 23 26 26 26 15 12 15 31 13 22 12 13 27 28 29 30 17 15 16 20 21 23 19 19 22 26 32 24 33 25 34 35 25 36 37 1.7516 1.3676 1.3479 1.3524 1.3555 1.3539 1.3497 1.2227 1.4596 1.3579 1.0089 1.3371 1.3332 1.5313 1.5095 1.0926 1.0972 1.0892 1.0898 1.4071 1.5147 1.4043 1.3975 1.3976 1.5079 1.3843 1.393 1.3897 1.5022 1.0824 1.3904 1.0831 1.3903 1.082 1.0838 1.3931 1.0838 1.0834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 15 13 12 12 12 13 13 27 9 9 9 11 11 29 10 10 11 15 15 16 8 8 9 14 14 21 1 1 13 19 19 22 17 17 18 14 14 24 16 16 25 10 10 18 2 2 2 3 3 4 20 20 25 21 21 24 5 5 5 6 6 7 9 9 9 10 11 11 11 11 11 11 12 12 12 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 23 23 23 23 23 23 24 24 24 25 25 25 26 26 26 26 26 26 15 31 31 22 13 27 28 27 28 28 11 29 30 29 30 30 11 17 17 16 20 20 9 14 14 21 23 23 13 19 19 22 26 26 18 32 32 24 33 33 25 34 34 18 35 35 3 4 16 4 16 16 25 36 36 24 37 37 6 7 18 7 18 18 121.2085 117.2197 119.7788 120.0666 113.589 109.0175 109.7156 109.5156 108.7785 105.9429 111.8837 108.0151 107.753 110.9907 109.1201 108.9847 117.8939 120.1325 121.9733 125.421 115.8475 118.6458 123.4581 120.0591 116.3764 120.1766 121.8655 117.9574 120.7412 118.8881 120.3707 118.6672 119.8584 121.4394 118.1227 120.6479 121.2288 121.067 118.376 120.5548 120.3885 119.5003 120.1054 122.6303 116.7306 120.6385 106.0857 106.3459 111.5368 106.8747 112.6083 112.9191 119.9312 119.8206 120.2458 119.7615 119.7705 120.4631 106.5507 107.0128 111.6329 107.447 111.6836 112.1942 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 31 31 31 12 12 31 31 22 22 13 13 13 13 13 27 27 27 28 28 28 12 12 27 27 28 28 10 10 11 11 16 16 20 20 15 15 20 20 15 15 16 16 14 14 23 23 14 14 14 21 21 21 1 1 13 13 22 22 26 26 19 19 26 26 19 19 19 22 22 22 14 14 33 33 16 16 34 34 20 20 36 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 12 12 12 12 12 12 15 15 15 15 13 13 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 17 17 17 17 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 23 23 23 23 23 23 19 19 19 19 19 19 19 19 22 22 22 22 26 26 26 26 26 26 24 24 24 24 25 25 25 25 25 25 25 11 29 30 11 29 30 8 14 8 14 11 17 18 35 9 29 30 9 29 30 9 29 30 10 17 10 17 10 17 1 19 1 19 8 9 8 9 21 23 21 23 24 33 24 33 25 34 25 34 2 3 4 2 3 4 18 32 18 32 17 32 17 32 10 35 10 35 5 6 7 5 6 7 25 36 25 36 24 37 24 37 21 37 21 -82.9997 154.5504 36.9495 81.7125 -40.7373 -158.3383 -9.4564 174.3009 -173.7837 9.9735 179.0805 -0.7158 -0.1821 -179.8898 -63.2423 57.4937 177.6125 59.1743 179.9104 -59.9709 174.7781 -64.4859 55.6329 -16.0223 163.77 -138.1633 41.6289 106.4761 -73.7317 -178.8483 1.1738 1.364 -178.6139 121.4282 -62.1934 -55.1438 121.2346 -177.8818 2.3823 -1.3972 178.8669 178.8455 -0.6111 2.0284 -177.4282 -0.0398 179.0839 179.7063 -1.17 79.6967 -161.1589 -39.9965 -100.0449 19.0996 140.2619 179.3109 -0.3971 -0.7108 179.5812 -0.1557 179.5505 177.7263 -2.5675 0.6277 -179.6756 -177.2194 2.4773 -76.8549 42.3199 163.0298 100.9669 -139.8582 -19.1484 -1.2091 179.3493 178.2358 -1.2058 0.8861 -179.9142 -178.2323 0.9674 -0.2705 -179.4645 179.1687 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 672 A 646 A 646 1041 672 100 100 2670.9323668135 37 37 37 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 -0.0450440236 0.000000 5.134288 0.000000 5.492276 2.169931 0.000000 3.876052 2.177197 2.168891 0.000000 5.642768 4.271214 4.759365 5.301365 0.000000 5.341128 5.709716 6.456183 6.395644 2.171635 0.000000 6.319574 4.958342 6.193331 6.323921 2.174752 2.179517 0.000000 5.560600 4.554163 5.194272 3.462125 8.356778 9.134493 8.782025 0.000000 5.118849 3.060565 4.572225 3.023776 6.725029 7.476971 6.797195 2.273730 0.000000 3.990968 3.033639 4.866060 3.676386 4.470298 4.686049 4.095195 4.988265 3.028234 0.000000 3.110114 4.099463 5.388396 3.398913 6.355550 6.434778 6.376622 3.432503 2.478154 2.440247 0.000000 4.608274 4.056848 5.616827 3.788231 7.029002 7.351939 6.859312 2.803839 1.459582 2.779983 1.531268 0.000000 2.750987 3.406193 4.802079 3.186093 4.893403 4.949042 4.916199 4.490298 3.039720 1.337080 1.509488 2.544264 0.000000 6.354180 3.172993 3.665929 2.898937 7.406661 8.684934 8.005491 2.375904 2.442530 4.939121 4.508942 3.813079 4.895128 0.000000 5.475972 3.460266 4.368213 2.835493 7.435373 8.359468 7.816444 1.222737 1.357918 4.195397 3.231106 2.455255 3.957988 1.514730 0.000000 6.216154 2.378677 2.377690 2.385594 6.466408 7.974557 7.332461 3.513250 3.176008 4.887111 4.926853 4.542468 4.911952 1.404348 2.594682 0.000000 1.751629 3.888076 4.775881 3.363247 4.335444 4.182631 4.739641 5.374088 4.240978 2.378382 2.551070 3.851292 1.407113 5.715426 4.931237 5.482969 0.000000 3.995632 3.655793 4.851615 4.376742 2.365461 2.364853 2.368526 6.842505 5.113767 2.388830 4.261266 5.044304 2.752430 6.454571 6.037383 5.913303 2.382160 0.000000 2.706917 4.006482 4.801283 3.982587 3.101648 2.839514 3.637174 6.506333 5.154200 2.778593 3.817155 4.946129 2.421980 6.450104 5.901038 5.961316 1.384319 1.392998 0.000000 7.666616 4.427969 4.766831 4.245695 8.688470 10.034639 9.240991 2.944244 3.476571 6.198546 5.680153 4.780819 6.209006 1.397480 2.468424 2.409732 7.087959 7.803357 7.842778 0.000000 7.434251 3.285247 2.712656 3.560213 7.031865 8.772513 8.037402 4.686795 4.488458 6.097173 6.319339 5.896750 6.221183 2.428673 3.856514 1.397550 6.703396 6.884254 7.022378 2.777012 0.000000 4.463631 3.153784 4.880967 4.217754 3.316190 3.564706 2.767401 6.139161 4.151998 1.333188 3.679665 4.098182 2.313296 5.732030 5.249397 5.387937 2.712163 1.389655 2.393504 7.008934 6.424998 0.000000 5.063379 1.367567 1.347910 1.352380 5.088721 6.551693 6.116840 4.001248 3.231343 3.964497 4.301800 4.339397 3.918668 2.545962 3.079116 1.507917 4.236591 4.575573 4.558334 3.811016 2.490565 4.280512 0.000000 8.681864 4.970328 4.944483 5.001700 9.112210 10.673841 9.802047 4.278134 4.701002 7.184194 6.918391 6.076699 7.283706 2.427275 3.771730 2.788869 8.065291 8.556575 8.672317 1.390427 2.407606 7.826954 4.295957 0.000000 8.581505 4.504027 4.092956 4.727468 8.364940 10.101005 9.254348 4.998845 5.113526 7.140814 7.192098 6.550696 7.289726 2.806815 4.317421 2.419078 7.899725 8.151644 8.312994 2.409767 1.390316 7.571470 3.780324 1.393097 0.000000 5.209852 4.501169 5.445011 5.487756 1.355515 1.353885 1.349655 8.206875 6.434823 3.760587 5.761565 6.481963 4.253548 7.554155 7.329720 6.826734 3.764246 1.502203 2.506125 8.869616 7.594523 2.522987 5.465119 9.467041 8.893632 0.000000 2.782383 4.195291 5.060961 2.923532 6.643351 6.857873 6.990249 2.958424 2.716402 3.243510 1.092561 2.151463 2.138720 4.232478 2.996471 4.635413 2.740411 4.748080 4.074587 5.398972 6.013367 4.373797 4.046060 6.617713 6.879777 6.220612 0.000000 3.198467 5.148264 6.428452 4.421837 6.978904 6.732744 6.826442 4.160730 3.415772 3.059909 1.097173 2.163820 2.132749 5.523539 4.159103 6.011573 2.934222 4.744370 4.210663 6.624485 7.406625 4.237434 5.383189 7.907500 8.249266 6.230613 1.748144 0.000000 5.189505 4.376035 6.201832 4.568303 7.031009 7.233494 6.528436 3.773353 2.073692 2.601780 2.173979 1.089242 2.795362 4.500761 3.293136 5.173739 4.189596 4.980059 5.119360 5.400716 6.467887 3.855168 4.942100 6.643383 7.105699 6.349045 3.064133 2.539193 0.000000 5.126823 4.968276 6.351645 4.428447 8.082523 8.363355 7.936857 2.487923 2.070740 3.848230 2.150710 1.089766 3.468653 4.075713 2.593615 5.043549 4.673687 6.082242 5.872655 4.818968 6.369636 5.174692 5.057562 6.188719 6.856682 7.539133 2.469664 2.454888 1.773796 0.000000 5.334638 2.334072 4.152473 2.995276 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1.083421 9.577588 7.929910 9.313213 8.146516 7.935265 5.924567 9.760236 4.296027 2.471018 8.487401 2.488310 0.000000 C16H11ClF6N2O 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 0 385.6274191999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;6;7;9;10;8;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0F0F0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9623,2.5856,1.9996;.4821,-1.3,-.2998;.9922,-2.0331,1.6778;.9314,.1024,1.3038;-3.5445,-2.5713,.3433;-5.2128,-1.2026,.0994;-4.2292,-2.0465,-1.653;3.2052,2.3411,-.0395;1.6756,1.3082,-1.3674;-1.3095,.822,-1.5205;-.1677,2.7407,-.5358;.8934,2.5151,-1.6165;-1.2102,1.6507,-.4759;3.3847,-.0199,-.2357;2.7336,1.3186,-.5163;2.7567,-1.119,.3724;-2.0581,1.4909,.6356;-3.0562,-.3904,-.4318;-2.9836,.4619,.6677;4.7413,-.1168,-.5569;3.4764,-2.2912,.6193;-2.2029,-.1674,-1.5057;1.3032,-1.0843,.7724;5.4524,-1.2883,-.322;4.8179,-2.3806,.2654;-4.0105,-1.5504,-.417;.3259,2.8274,.4351;-.6702,3.7012,-.7053;.4349,2.4223,-2.6002;1.5806,3.3608,-1.6241;1.2717,.4292,-1.6541;-3.6334,.3307,1.5233;5.2316,.748,-.9868;2.9856,-3.1261,1.1019;-2.2358,-.8077,-2.3795;6.5014,-1.3448,-.5887;5.3659,-3.2947,.4602; 0.2996372 0.1254253 0.1056141 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= 646 RedAO= T EigKep= 1.28D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 8.75D-07 NBFU= 644 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= 650 650 650 650 650 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1860.81884146705 -1860.81884146698 0.000000000073 -1860.81884147 2 1.854900406392e+03 -9.728920239368e+03 3.342313668720e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245806455 LenY= 4245354199 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11461 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= 770000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 76.58% of shell-pairs survive, threshold= 0.20 IRatSp=77. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 5.44D-14 1.00D-09 XBig12= 2.33D+02 5.10D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 5.44D-14 1.00D-09 XBig12= 5.93D+01 1.71D+00. 111 vectors produced by pass 2 Test12= 5.44D-14 1.00D-09 XBig12= 5.60D-01 6.49D-02. 111 vectors produced by pass 3 Test12= 5.44D-14 1.00D-09 XBig12= 3.04D-03 5.14D-03. 111 vectors produced by pass 4 Test12= 5.44D-14 1.00D-09 XBig12= 1.05D-05 3.62D-04. 110 vectors produced by pass 5 Test12= 5.44D-14 1.00D-09 XBig12= 1.95D-08 1.15D-05. 63 vectors produced by pass 6 Test12= 5.44D-14 1.00D-09 XBig12= 2.82D-11 3.32D-07. 3 vectors produced by pass 7 Test12= 5.44D-14 1.00D-09 XBig12= 3.78D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 731 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.66 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 243.420 4.596 222.372 -11.465 2.462 175.185 332.504 26.903 353.328 -20.506 13.802 299.054 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT103175S 2022-01-13T05:26:13.000 -101.57657 -24.73035 -24.73007 -24.72892 -24.72781 -24.72701 -24.72446 -19.10085 -14.34982 -14.34457 -10.44894 -10.44843 -10.28971 -10.26862 -10.25538 -10.24443 -10.23289 -10.23227 -10.22866 -10.22125 -10.21766 -10.21060 -10.20589 -10.20516 -10.20426 -10.19468 -9.49122 -7.25591 -7.24605 -7.24556 -1.33499 -1.33406 -1.24858 -1.24822 -1.24402 -1.24285 -1.05466 -0.98974 -0.93975 -0.90207 -0.89908 -0.85869 -0.81282 -0.80596 -0.79089 -0.77338 -0.73357 -0.72576 -0.69276 -0.66646 -0.65985 -0.65204 -0.63596 -0.61440 -0.61279 -0.61203 -0.61019 -0.59936 -0.59398 -0.59272 -0.54890 -0.54152 -0.52173 -0.50870 -0.50135 -0.49743 -0.49108 -0.49014 -0.48873 -0.48549 -0.47729 -0.47051 -0.46271 -0.45707 -0.45509 -0.44988 -0.44960 -0.44598 -0.43861 -0.43511 -0.43389 -0.43060 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1.07157 1.07445 1.07639 1.08302 1.09342 1.10048 1.11068 1.11897 1.12899 1.13884 1.15436 1.15695 1.18271 1.20354 1.21027 1.22528 1.24204 1.26078 1.27144 1.28528 1.29965 1.30698 1.31143 1.32416 1.34052 1.34538 1.36649 1.37619 1.38271 1.39198 1.39933 1.40219 1.40663 1.42294 1.42524 1.43027 1.43832 1.44348 1.44533 1.45226 1.46075 1.46722 1.48259 1.48802 1.49087 1.49378 1.49723 1.50977 1.51438 1.52164 1.52295 1.53568 1.53910 1.54621 1.54824 1.56055 1.56580 1.57179 1.57855 1.58430 1.59169 1.60849 1.61729 1.62769 1.63144 1.64608 1.64759 1.64897 1.66514 1.67398 1.68235 1.69356 1.70556 1.70763 1.71933 1.72637 1.72884 1.74983 1.75385 1.75721 1.76671 1.77917 1.78082 1.79270 1.80675 1.81295 1.81971 1.82391 1.84373 1.84609 1.85887 1.88033 1.88391 1.88931 1.89845 1.90494 1.91479 1.92567 1.93596 1.94739 1.95166 1.95473 1.96688 1.97138 1.97889 1.98252 2.00921 2.01795 2.02600 2.03107 2.04692 2.04895 2.06464 2.07450 2.08875 2.10535 2.10917 2.11851 2.13377 2.14497 2.17477 2.19201 2.19513 2.20359 2.22900 2.23924 2.26744 2.27241 2.29473 2.32065 2.33531 2.33928 2.34536 2.35754 2.37233 2.38390 2.39026 2.40961 2.43583 2.45191 2.48119 2.49891 2.53384 2.53948 2.56456 2.57326 2.58568 2.59603 2.60063 2.60745 2.62980 2.63470 2.66142 2.67606 2.69522 2.71018 2.73219 2.73370 2.73700 2.74450 2.75432 2.76108 2.76980 2.77275 2.77931 2.78248 2.79623 2.80162 2.80842 2.81653 2.83229 2.84941 2.86452 2.87288 2.88522 2.88978 2.91879 2.92280 2.92714 2.94228 2.95016 2.96318 2.97387 2.99284 3.00249 3.01668 3.02851 3.03444 3.04939 3.05919 3.06923 3.08785 3.13299 3.16067 3.20638 3.22147 3.22964 3.24759 3.32338 3.33470 3.36206 3.38201 3.41926 3.45061 3.47658 3.48747 3.51397 3.51601 3.56325 3.60763 3.62679 3.66111 3.68288 3.70289 3.70863 3.73676 3.73808 3.74335 3.74414 3.75414 3.76146 3.76344 3.76860 3.77246 3.78486 3.79419 3.79860 3.80509 3.81601 3.86543 3.90104 3.90455 3.91623 3.92384 3.94323 3.95407 3.95874 3.97571 4.00254 4.01710 4.04186 4.08003 4.10361 4.10707 4.13359 4.16085 4.16432 4.17357 4.18908 4.19183 4.24685 4.26768 4.44904 4.49667 4.69380 4.69540 4.82722 4.84513 4.90109 4.92307 4.94195 4.95156 4.96107 5.14159 5.24466 5.26803 5.78837 6.30983 6.32850 6.34004 6.35244 6.36299 6.37963 6.40488 6.41875 6.42584 6.44905 6.45552 6.46355 6.50310 6.53487 6.71559 6.74791 6.75273 6.77913 9.80066 23.49058 23.49901 23.60496 23.64630 23.85770 23.86599 23.90504 23.92559 23.93259 23.95123 23.98554 24.02709 24.05040 24.07310 24.08854 24.16623 25.91293 26.22717 26.79542 35.60839 35.66028 50.04007 66.74012 66.75526 66.77408 66.78657 66.81114 66.83431 215.79887 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 Cl F F F F F F O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.313464 0.017271 -0.085644 0.048497 -0.053410 -0.091564 -0.123234 -0.281749 0.028378 0.088105 -0.331735 -0.606108 -0.351530 0.732279 -0.811019 -0.030562 0.080659 -0.619115 0.199801 -0.203307 -0.034282 -0.487353 -0.043926 0.012838 -0.228666 0.946153 0.204385 0.181004 0.176961 0.188940 0.271030 0.167924 0.153560 0.144577 0.149912 0.139459 0.138007 -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 Cl F F F F F F O N N C C C C C C C C C C C C C C C C 0.313464 0.017271 -0.085644 0.048497 -0.053410 -0.091564 -0.123234 -0.281749 0.299408 0.088105 0.053654 -0.240206 -0.351530 0.732279 -0.811019 -0.030562 0.080659 -0.619115 0.367725 -0.049747 0.110295 -0.337441 -0.043926 0.152297 -0.090659 0.946153 0.00000 6.26817723e-01 -4.62490415e-01 -6.54055561e-01 2.43419867e+02 4.59567037e+00 2.22371978e+02 -1.14650620e+01 2.46244660e+00 1.75184597e+02 -1.2813 -0.0017 -0.0007 0.0009 2.8895 3.9823 8.1153 11.2665 16.3348 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.0153 11.2289 16.3216 24.5765 53.1224 66.8730 78.0524 85.5290 100.8165 121.1790 140.7915 146.6768 172.8564 179.1975 223.5065 250.6204 256.9752 266.0666 301.3439 309.6516 332.0983 354.8162 374.1690 383.7831 395.1815 426.0845 433.2320 448.9014 462.1999 485.9946 515.8182 545.4384 547.0469 581.6140 586.9033 595.5458 598.6349 635.4476 638.2138 655.4505 684.8655 704.0649 728.8971 736.3719 740.9180 773.2336 779.7363 801.7665 837.0241 875.7164 886.1923 903.0752 930.9221 956.2958 981.2200 992.3829 1012.3784 1030.1266 1043.7405 1064.6414 1073.6451 1084.9246 1089.7413 1105.2561 1111.4988 1121.1794 1142.4798 1157.6011 1185.1991 1202.4158 1222.0614 1243.6225 1263.5709 1274.0892 1288.6402 1302.4412 1315.5198 1319.5232 1329.8339 1334.4680 1392.6282 1405.9983 1424.6491 1463.1536 1475.8772 1478.7690 1495.4222 1517.6313 1545.3730 1586.8984 1613.6531 1637.1459 1643.6942 1723.8978 3021.4018 3078.9115 3088.1391 3133.2887 3172.7376 3183.2320 3186.8208 3196.7734 3204.3639 3207.1661 3628.1709 16.9726 10.7056 11.3270 11.5118 9.5109 13.1414 8.8972 5.9799 8.9187 5.8764 7.4101 9.1677 4.5036 6.5525 6.4823 6.5137 7.4932 6.5530 10.8569 7.0546 6.8117 4.1259 8.0595 3.5364 4.2094 7.2108 9.7370 4.7984 5.5687 7.2606 7.2762 4.5193 5.2480 5.3913 2.5697 5.0401 2.0560 4.5064 7.2131 7.3757 6.2419 6.6441 3.1359 6.6446 4.5084 6.3593 1.4852 4.2823 3.7894 7.2637 2.4383 1.5776 1.5108 1.4203 1.3872 2.3706 1.3274 3.1526 7.1281 5.6616 3.0485 5.9308 3.1285 3.7129 9.3183 3.1141 9.4914 4.0537 2.0548 1.1667 1.9069 1.2444 2.9834 2.2457 2.5802 3.0250 2.3318 1.8932 2.0649 6.0949 1.5802 1.3468 2.4542 1.1447 2.1848 1.1406 2.8563 2.3786 2.0299 7.4468 6.3180 5.8982 5.5635 9.4547 1.0696 1.0770 1.0734 1.1072 1.0870 1.0919 1.0910 1.0950 1.0931 1.0947 1.0779 0.0006 0.0008 0.0018 0.0041 0.0158 0.0346 0.0319 0.0258 0.0534 0.0508 0.0865 0.1162 0.0793 0.1240 0.1908 0.2411 0.2915 0.2733 0.5809 0.3985 0.4426 0.3060 0.6648 0.3069 0.3873 0.7713 1.0768 0.5697 0.7009 1.0104 1.1406 0.7922 0.9253 1.0745 0.5215 1.0532 0.4341 1.0721 1.7310 1.8670 1.7250 1.9405 0.9816 2.1228 1.4582 2.2402 0.5320 1.6219 1.5642 3.2820 1.1282 0.7581 0.7714 0.7653 0.7869 1.3755 0.8016 1.9711 4.5752 3.7809 2.0704 4.1131 2.1889 2.6723 6.7827 2.3064 7.2993 3.2005 1.7006 0.9939 1.6779 1.1339 2.8064 2.1479 2.5245 3.0234 2.3776 1.9421 2.1515 6.3949 1.8057 1.5687 2.9348 1.4439 2.8038 1.4696 3.7634 3.2278 2.8562 11.0489 9.6927 9.3142 8.8561 16.5547 5.7529 6.0152 6.0314 6.4045 6.4471 6.5191 6.5281 6.5930 6.6131 6.6341 8.3599 0.0867 0.4905 0.1197 0.5917 4.7170 0.4030 1.2528 0.4452 1.4716 0.3288 1.9059 0.9087 2.8994 2.2778 3.1760 1.2651 2.4173 2.0521 2.1452 2.7414 6.2307 1.8356 11.2735 0.0641 7.1698 5.9970 3.8057 1.5683 2.1880 1.4057 0.8617 0.3734 5.6061 4.9976 24.7724 1.6200 93.8773 12.1003 0.8476 10.9559 14.4782 14.6365 8.6919 3.0107 4.4921 1.5715 52.4413 5.2082 5.7624 40.8410 8.6004 3.1965 25.1572 5.1837 2.8227 8.5588 0.5629 8.0682 116.8220 62.9338 50.5054 144.4908 13.3462 100.3545 235.6739 147.4485 156.3590 56.8697 97.0494 8.6960 13.9938 3.0715 35.7021 35.5424 124.0527 95.5320 390.2172 30.9566 223.5490 26.6210 11.5111 7.4473 36.1884 15.8420 10.0333 21.5628 12.8950 18.4409 318.9472 4.0842 9.0117 55.3314 4.1325 261.6801 11.6751 4.4338 21.5354 3.3629 2.0323 2.9961 5.7454 5.6920 0.6694 3.8015 43.7789 -0.04 0.02 0.02 0.06 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/fluopyram/gas/CONF8 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction fluopyram CONF8 gas Redundant internal coordinates found in file. 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0.2996372 0.1254253 0.1056141 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= 646 RedAO= T EigKep= 1.28D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 8.75D-07 NBFU= 644 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= 650 650 650 650 650 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1860.81884146688 -1860.81884146674 0.000000000144 -1860.81884147 2 1.854900406474e+03 -9.728920239506e+03 3.342313668776e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245806455 LenY= 4245354199 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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2.60745 2.62980 2.63470 2.66142 2.67606 2.69522 2.71018 2.73219 2.73370 2.73700 2.74450 2.75432 2.76108 2.76980 2.77275 2.77931 2.78248 2.79623 2.80162 2.80842 2.81653 2.83229 2.84941 2.86452 2.87288 2.88522 2.88978 2.91879 2.92280 2.92714 2.94228 2.95016 2.96318 2.97387 2.99284 3.00249 3.01668 3.02851 3.03444 3.04939 3.05919 3.06923 3.08785 3.13299 3.16067 3.20638 3.22147 3.22964 3.24759 3.32338 3.33470 3.36206 3.38201 3.41926 3.45061 3.47658 3.48747 3.51397 3.51601 3.56325 3.60763 3.62679 3.66111 3.68288 3.70289 3.70863 3.73676 3.73808 3.74335 3.74414 3.75414 3.76146 3.76344 3.76860 3.77246 3.78486 3.79419 3.79860 3.80509 3.81601 3.86543 3.90104 3.90455 3.91623 3.92384 3.94323 3.95407 3.95874 3.97571 4.00254 4.01710 4.04186 4.08003 4.10361 4.10707 4.13359 4.16085 4.16432 4.17357 4.18908 4.19183 4.24685 4.26768 4.44904 4.49667 4.69380 4.69540 4.82722 4.84513 4.90109 4.92307 4.94195 4.95156 4.96107 5.14159 5.24466 5.26803 5.78837 6.30983 6.32850 6.34004 6.35244 6.36299 6.37963 6.40488 6.41875 6.42584 6.44905 6.45552 6.46355 6.50310 6.53487 6.71559 6.74791 6.75273 6.77913 9.80066 23.49058 23.49901 23.60496 23.64630 23.85770 23.86599 23.90504 23.92559 23.93259 23.95123 23.98554 24.02709 24.05040 24.07310 24.08854 24.16623 25.91293 26.22717 26.79542 35.60839 35.66028 50.04007 66.74012 66.75526 66.77408 66.78657 66.81114 66.83431 215.79887 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 Cl F F F F F F O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.313464 0.017271 -0.085644 0.048497 -0.053410 -0.091564 -0.123234 -0.281749 0.028378 0.088105 -0.331735 -0.606108 -0.351530 0.732279 -0.811019 -0.030562 0.080659 -0.619115 0.199801 -0.203307 -0.034282 -0.487353 -0.043926 0.012838 -0.228666 0.946153 0.204385 0.181004 0.176961 0.188940 0.271030 0.167924 0.153560 0.144577 0.149912 0.139459 0.138007 -0.00000 1.5932 -1.1755 -1.6624 2.5853 -149.7326 -155.0055 -154.0368 -20.7626 -5.1717 -4.4611 3.1923 -2.0805 -1.1118 -20.7626 -5.1717 -4.4611 65.6385 -46.2195 13.4589 -10.1507 -62.7363 -4.0911 -31.2429 -8.1026 -1.1005 -11.4588 -8051.8706 -2886.1972 -1181.5849 -268.7096 -132.5934 -20.8199 -43.5087 22.4263 27.8536 -1945.2799 -1632.7522 -680.8317 -51.9856 26.9898 68.2858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 APULGAR 2022-01-13T00:00:00.000 0 Wavefunction fluopyram CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1860.8188415 RMSD=4.885e-10 Dipole=0.4925441,0.6064527,0.6513078 Quadrupole=0.0868481,-0.7919964,0.7051483,16.3200974,1.2022728,-0.260619 PG=C01 [X(C16H11Cl1F6N2O1)] 0 -1.4729112289 -3.002434863 -1.7416426916 0 0.4315213291 1.3642977724 0.1729591079 0 1.2506075863 1.7666960372 -1.7957395424 0 1.1876369589 -0.269510313 -1.0514368624 0 -3.4606910431 2.2632458647 -1.3389431193 0 -5.1065265255 0.8630289845 -1.1230374708 0 -4.460984034 2.0584685778 0.5812201496 0 3.261465384 -2.0990626676 1.0314183436 0 1.4988650858 -0.9405312074 1.8804720098 0 -1.4810749399 -0.6115813337 1.4539137225 0 -0.1338366824 -2.6030210275 1.0368738228 0 0.7202999077 -2.1286680117 2.2159508283 0 -1.1814400024 -1.6038825965 0.609319632 0 3.3376650825 0.2660007817 0.8179058931 0 2.686528615 -1.0382507363 1.2294368102 0 2.7916334935 1.2020425006 -0.0753287282 0 -1.8313207785 -1.6923227929 -0.6355904007 0 -3.0500902702 0.2853416184 -0.1082094134 0 -2.7666379082 -0.741357582 -1.0059778215 0 4.6162105119 0.4976071175 1.3323284135 0 3.5093092958 2.3528527863 -0.4125581284 0 -2.3866444681 0.3054221297 1.1126822624 0 1.4293617571 1.0119929863 -0.693318172 0 5.3233244262 1.6493363227 1.0055318095 0 4.7676441268 2.5819440864 0.1325011527 0 -4.0204790405 1.3664499433 -0.4905235361 0 0.5204586858 -2.8300079557 0.1918512484 0 -0.630396542 -3.5465928901 1.2955028637 0 0.0981142675 -1.8913996671 3.0779469415 0 1.4199418007 -2.9178920799 2.4902088537 0 1.027190975 -0.0501488134 1.9314840698 0 -3.2642951556 -0.8012728999 -1.9653173885 0 5.0502457341 -0.2476935059 1.9875081725 0 3.0845960105 3.0593848485 -1.1133101175 0 -2.5864573801 1.086438151 1.8371139986 0 6.3093408065 1.8135069594 1.4244611356 0 5.3146406473 3.4781284219 -0.1347998311 Gaussian 16 13-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H11ClF6N2O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 385.6274191999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;6;7;9;10;8;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0F0F0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4729,-3.0024,-1.7416;.4315,1.3643,.173;1.2506,1.7667,-1.7957;1.1876,-.2695,-1.0514;-3.4607,2.2632,-1.3389;-5.1065,.863,-1.123;-4.461,2.0585,.5812;3.2615,-2.0991,1.0314;1.4989,-.9405,1.8805;-1.4811,-.6116,1.4539;-.1338,-2.603,1.0369;.7203,-2.1287,2.216;-1.1814,-1.6039,.6093;3.3377,.266,.8179;2.6865,-1.0383,1.2294;2.7916,1.202,-.0753;-1.8313,-1.6923,-.6356;-3.0501,.2853,-.1082;-2.7666,-.7414,-1.006;4.6162,.4976,1.3323;3.5093,2.3529,-.4126;-2.3866,.3054,1.1127;1.4294,1.012,-.6933;5.3233,1.6493,1.0055;4.7676,2.5819,.1325;-4.0205,1.3664,-.4905;.5205,-2.83,.1919;-.6304,-3.5466,1.2955;.0981,-1.8914,3.0779;1.4199,-2.9179,2.4902;1.0272,-.0501,1.9315;-3.2643,-.8013,-1.9653;5.0502,-.2477,1.9875;3.0846,3.0594,-1.1133;-2.5865,1.0864,1.8371;6.3093,1.8135,1.4245;5.3146,3.4781,-.1348; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/fluopyram/gas/CONF8 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 fluopyram CONF8 gas 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 35 19 19 19 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 672 A 646 A 646 1041 672 100 100 2670.9323668135 37 37 37 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 -0.0450440236 0.000000 5.134288 0.000000 5.492276 2.169931 0.000000 3.876052 2.177197 2.168891 0.000000 5.642768 4.271214 4.759365 5.301365 0.000000 5.341128 5.709716 6.456183 6.395644 2.171635 0.000000 6.319574 4.958342 6.193331 6.323921 2.174752 2.179517 0.000000 5.560600 4.554163 5.194272 3.462125 8.356778 9.134493 8.782025 0.000000 5.118849 3.060565 4.572225 3.023776 6.725029 7.476971 6.797195 2.273730 0.000000 3.990968 3.033639 4.866060 3.676386 4.470298 4.686049 4.095195 4.988265 3.028234 0.000000 3.110114 4.099463 5.388396 3.398913 6.355550 6.434778 6.376622 3.432503 2.478154 2.440247 0.000000 4.608274 4.056848 5.616827 3.788231 7.029002 7.351939 6.859312 2.803839 1.459582 2.779983 1.531268 0.000000 2.750987 3.406193 4.802079 3.186093 4.893403 4.949042 4.916199 4.490298 3.039720 1.337080 1.509488 2.544264 0.000000 6.354180 3.172993 3.665929 2.898937 7.406661 8.684934 8.005491 2.375904 2.442530 4.939121 4.508942 3.813079 4.895128 0.000000 5.475972 3.460266 4.368213 2.835493 7.435373 8.359468 7.816444 1.222737 1.357918 4.195397 3.231106 2.455255 3.957988 1.514730 0.000000 6.216154 2.378677 2.377690 2.385594 6.466408 7.974557 7.332461 3.513250 3.176008 4.887111 4.926853 4.542468 4.911952 1.404348 2.594682 0.000000 1.751629 3.888076 4.775881 3.363247 4.335444 4.182631 4.739641 5.374088 4.240978 2.378382 2.551070 3.851292 1.407113 5.715426 4.931237 5.482969 0.000000 3.995632 3.655793 4.851615 4.376742 2.365461 2.364853 2.368526 6.842505 5.113767 2.388830 4.261266 5.044304 2.752430 6.454571 6.037383 5.913303 2.382160 0.000000 2.706917 4.006482 4.801283 3.982587 3.101648 2.839514 3.637174 6.506333 5.154200 2.778593 3.817155 4.946129 2.421980 6.450104 5.901038 5.961316 1.384319 1.392998 0.000000 7.666616 4.427969 4.766831 4.245695 8.688470 10.034639 9.240991 2.944244 3.476571 6.198546 5.680153 4.780819 6.209006 1.397480 2.468424 2.409732 7.087959 7.803357 7.842778 0.000000 7.434251 3.285247 2.712656 3.560213 7.031865 8.772513 8.037402 4.686795 4.488458 6.097173 6.319339 5.896750 6.221183 2.428673 3.856514 1.397550 6.703396 6.884254 7.022378 2.777012 0.000000 4.463631 3.153784 4.880967 4.217754 3.316190 3.564706 2.767401 6.139161 4.151998 1.333188 3.679665 4.098182 2.313296 5.732030 5.249397 5.387937 2.712163 1.389655 2.393504 7.008934 6.424998 0.000000 5.063379 1.367567 1.347910 1.352380 5.088721 6.551693 6.116840 4.001248 3.231343 3.964497 4.301800 4.339397 3.918668 2.545962 3.079116 1.507917 4.236591 4.575573 4.558334 3.811016 2.490565 4.280512 0.000000 8.681864 4.970328 4.944483 5.001700 9.112210 10.673841 9.802047 4.278134 4.701002 7.184194 6.918391 6.076699 7.283706 2.427275 3.771730 2.788869 8.065291 8.556575 8.672317 1.390427 2.407606 7.826954 4.295957 0.000000 8.581505 4.504027 4.092956 4.727468 8.364940 10.101005 9.254348 4.998845 5.113526 7.140814 7.192098 6.550696 7.289726 2.806815 4.317421 2.419078 7.899725 8.151644 8.312994 2.409767 1.390316 7.571470 3.780324 1.393097 0.000000 5.209852 4.501169 5.445011 5.487756 1.355515 1.353885 1.349655 8.206875 6.434823 3.760587 5.761565 6.481963 4.253548 7.554155 7.329720 6.826734 3.764246 1.502203 2.506125 8.869616 7.594523 2.522987 5.465119 9.467041 8.893632 0.000000 2.782383 4.195291 5.060961 2.923532 6.643351 6.857873 6.990249 2.958424 2.716402 3.243510 1.092561 2.151463 2.138720 4.232478 2.996471 4.635413 2.740411 4.748080 4.074587 5.398972 6.013367 4.373797 4.046060 6.617713 6.879777 6.220612 0.000000 3.198467 5.148264 6.428452 4.421837 6.978904 6.732744 6.826442 4.160730 3.415772 3.059909 1.097173 2.163820 2.132749 5.523539 4.159103 6.011573 2.934222 4.744370 4.210663 6.624485 7.406625 4.237434 5.383189 7.907500 8.249266 6.230613 1.748144 0.000000 5.189505 4.376035 6.201832 4.568303 7.031009 7.233494 6.528436 3.773353 2.073692 2.601780 2.173979 1.089242 2.795362 4.500761 3.293136 5.173739 4.189596 4.980059 5.119360 5.400716 6.467887 3.855168 4.942100 6.643383 7.105699 6.349045 3.064133 2.539193 0.000000 5.126823 4.968276 6.351645 4.428447 8.082523 8.363355 7.936857 2.487923 2.070740 3.848230 2.150710 1.089766 3.468653 4.075713 2.593615 5.043549 4.673687 6.082242 5.872655 4.818968 6.369636 5.174692 5.057562 6.188719 6.856682 7.539133 2.469664 2.454888 1.773796 0.000000 5.334638 2.334072 4.152473 2.995276 6.015694 6.912777 6.032375 3.162301 1.008890 2.614322 2.943717 2.120223 3.006702 2.584240 2.054901 2.951023 4.178241 4.571337 4.847638 3.679685 4.174909 3.528617 2.859978 4.711942 4.914798 5.775106 3.318240 3.921376 2.359611 2.947945 0.000000 2.846788 4.787586 5.196881 4.575768 3.134038 2.621670 4.011862 7.297276 6.123494 3.860958 4.696724 5.926380 3.407525 7.243707 6.758322 6.652789 2.148385 2.162282 1.082398 8.640829 7.631598 3.386610 5.190022 9.411623 8.964321 2.728709 4.805570 5.010704 6.158627 6.802490 5.845178 0.000000 8.002921 5.217635 5.727825 4.914815 9.476610 10.680319 9.887341 2.746163 3.619915 6.563177 5.772866 4.726381 6.524765 2.136535 2.605151 3.385020 7.504902 8.384009 8.385006 1.083107 3.859747 7.508568 4.678081 2.153502 3.395256 9.540658 5.514681 6.605400 5.330519 4.534509 4.028291 9.222953 0.000000 7.609950 3.400973 2.345265 3.831948 6.597388 8.480481 7.798015 5.589340 5.241813 6.396248 6.858895 6.602255 6.550769 3.405383 4.736828 2.147779 6.853698 6.807343 6.978116 3.858717 1.081953 6.517195 2.666085 3.389636 2.147707 7.330483 6.554631 7.952515 7.141147 7.175253 4.813822 7.479239 4.941216 0.000000 5.546744 3.457573 5.327611 4.942278 3.498071 3.893990 2.456820 6.707813 4.560739 2.062034 4.501982 4.627642 3.274046 6.066888 5.717338 5.709174 3.795525 2.154297 3.384741 7.244305 6.619910 1.083842 4.747150 7.973270 7.695781 2.748221 5.262924 5.058112 4.196917 5.701967 3.789352 4.299000 7.753822 6.690169 0.000000 9.684057 6.026343 5.996888 6.058125 10.163277 11.735211 10.806061 4.975161 5.561776 8.159197 7.821156 6.885098 8.273742 3.404929 4.614686 3.872664 9.099727 9.606421 9.736927 2.146339 3.392007 8.831290 5.379741 1.083828 2.153250 10.515332 7.522813 8.769678 7.418873 6.886812 5.624179 10.487239 2.480099 4.288528 8.934995 0.000000 9.521056 5.329901 4.712121 5.649529 8.940489 10.789629 9.904088 6.056456 6.176246 8.088973 8.248582 7.620378 8.281281 3.890224 5.400537 3.398480 8.834541 8.953397 9.158061 3.394669 2.145371 8.422118 4.635640 2.155206 1.083421 9.577588 7.929910 9.313213 8.146516 7.935265 5.924567 9.760236 4.296027 2.471018 8.487401 2.488310 0.000000 C16H11ClF6N2O 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 0 385.6274191999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;6;7;9;10;8;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0F0F0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9623,2.5856,1.9996;.4821,-1.3,-.2998;.9922,-2.0331,1.6778;.9314,.1024,1.3038;-3.5445,-2.5713,.3433;-5.2128,-1.2026,.0994;-4.2292,-2.0465,-1.653;3.2052,2.3411,-.0395;1.6756,1.3082,-1.3674;-1.3095,.822,-1.5205;-.1677,2.7407,-.5358;.8934,2.5151,-1.6165;-1.2102,1.6507,-.4759;3.3847,-.0199,-.2357;2.7336,1.3186,-.5163;2.7567,-1.119,.3724;-2.0581,1.4909,.6356;-3.0562,-.3904,-.4318;-2.9836,.4619,.6677;4.7413,-.1168,-.5569;3.4764,-2.2912,.6193;-2.2029,-.1674,-1.5057;1.3032,-1.0843,.7724;5.4524,-1.2883,-.322;4.8179,-2.3806,.2654;-4.0105,-1.5504,-.417;.3259,2.8274,.4351;-.6702,3.7012,-.7053;.4349,2.4223,-2.6002;1.5806,3.3608,-1.6241;1.2717,.4292,-1.6541;-3.6334,.3307,1.5233;5.2316,.748,-.9868;2.9856,-3.1261,1.1019;-2.2358,-.8077,-2.3795;6.5014,-1.3448,-.5887;5.3659,-3.2947,.4602; 0.2996372 0.1254253 0.1056141 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= 646 RedAO= T EigKep= 1.28D-06 NBF= 646 NBsUse= 644 1.00D-06 EigRej= 8.75D-07 NBFU= 644 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= 650 650 650 650 650 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1860.81884146687 -1860.81884146712 -0.000000000247 -1860.81884147 2 1.854900406474e+03 -9.728920239507e+03 3.342313668776e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245806455 LenY= 4245354199 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 4.6482 266.73 0.0472 0.000 99 101 0.13349 100 101 0.11643 100 102 0.57881 100 103 0.25719 -1860.64802211 2 Singlet-A 4.6722 265.37 0.0012 0.000 95 101 -0.25507 96 101 -0.17641 99 101 0.49156 100 101 0.34582 100 102 -0.17079 3 Singlet-A 4.7722 259.80 0.0038 0.000 95 101 0.23939 96 101 0.19923 99 101 -0.22419 100 101 0.58950 4 Singlet-A 4.9635 249.79 0.0049 0.000 95 102 -0.16194 95 103 0.26051 96 102 -0.13376 96 103 0.17151 98 101 -0.21705 99 102 0.38821 99 103 -0.30566 100 103 -0.14481 5 Singlet-A 4.9931 248.31 0.0586 0.000 94 102 0.11383 94 103 -0.17027 95 101 0.16925 95 103 0.14159 96 101 0.14140 98 101 0.51002 99 101 0.23898 99 102 0.18382 6 Singlet-A 5.0515 245.44 0.0169 0.000 94 103 0.10424 95 101 0.40237 96 101 0.24565 98 101 -0.31237 99 101 0.34184 99 102 -0.13102 99 103 -0.11561 7 Singlet-A 5.0635 244.86 0.0025 0.000 95 102 -0.12883 97 102 -0.15383 97 104 -0.13060 98 101 0.10124 99 102 -0.29577 99 103 -0.28946 100 103 -0.12451 100 104 0.43205 8 Singlet-A 5.1010 243.06 0.0009 0.000 95 103 0.11829 96 103 0.12342 100 102 -0.27529 100 103 0.59728 100 104 0.10093 9 Singlet-A 5.1134 242.47 0.0055 0.000 96 102 0.10156 97 102 -0.17374 97 104 -0.13963 99 102 0.38182 99 103 0.28802 100 104 0.36929 10 Singlet-A 5.3567 231.46 0.0013 0.000 95 102 -0.23025 95 103 0.32240 96 102 -0.15626 96 103 0.20319 99 102 -0.19401 99 103 0.46286 100 103 -0.11705 PT40836.500S 2022-01-13T05:55:32.000 -101.57657 -24.73035 -24.73007 -24.72892 -24.72781 -24.72701 -24.72446 -19.10085 -14.34982 -14.34457 -10.44894 -10.44843 -10.28971 -10.26862 -10.25538 -10.24443 -10.23289 -10.23227 -10.22866 -10.22125 -10.21766 -10.21060 -10.20589 -10.20516 -10.20426 -10.19468 -9.49122 -7.25591 -7.24605 -7.24556 -1.33499 -1.33406 -1.24858 -1.24822 -1.24402 -1.24285 -1.05466 -0.98974 -0.93975 -0.90207 -0.89908 -0.85869 -0.81282 -0.80596 -0.79089 -0.77338 -0.73357 -0.72576 -0.69276 -0.66646 -0.65985 -0.65204 -0.63596 -0.61440 -0.61279 -0.61203 -0.61019 -0.59936 -0.59398 -0.59272 -0.54890 -0.54152 -0.52173 -0.50870 -0.50135 -0.49743 -0.49108 -0.49014 -0.48873 -0.48549 -0.47729 -0.47051 -0.46271 -0.45707 -0.45509 -0.44988 -0.44960 -0.44598 -0.43861 -0.43511 -0.43389 -0.43060 -0.42915 -0.42628 -0.41180 -0.40561 -0.39861 -0.39018 -0.38504 -0.38012 -0.37576 -0.37524 -0.34194 -0.31912 -0.29729 -0.29423 -0.29238 -0.28135 -0.27354 -0.26574 -0.07128 -0.06196 -0.05805 -0.04692 -0.00665 -0.00531 -0.00071 0.00902 0.01064 0.01503 0.02223 0.02598 0.03321 0.03625 0.04018 0.04282 0.04564 0.04672 0.05573 0.06171 0.06228 0.06530 0.06690 0.07032 0.07485 0.08451 0.08665 0.09075 0.09306 0.09678 0.09786 0.10030 0.10125 0.10898 0.11235 0.11365 0.11694 0.12207 0.12345 0.12864 0.13026 0.13313 0.13347 0.13889 0.14179 0.14700 0.15005 0.15111 0.15191 0.15738 0.15809 0.16157 0.16192 0.16741 0.17122 0.17429 0.17714 0.18012 0.18153 0.18480 0.18588 0.18857 0.19169 0.19290 0.19657 0.19818 0.19927 0.20067 0.20839 0.20981 0.21237 0.21499 0.21755 0.21855 0.22079 0.22286 0.22525 0.22925 0.23371 0.23826 0.24086 0.24425 0.24864 0.25092 0.25239 0.25773 0.25927 0.26097 0.26414 0.26803 0.27044 0.27676 0.27993 0.28281 0.28349 0.29090 0.29548 0.29635 0.29797 0.30316 0.30931 0.31420 0.31679 0.31828 0.32199 0.33036 0.33177 0.33466 0.33690 0.34077 0.34448 0.34806 0.35403 0.35655 0.36179 0.36612 0.37066 0.37180 0.37557 0.37820 0.38193 0.38885 0.39067 0.39458 0.39992 0.40400 0.40799 0.41465 0.42050 0.42512 0.42878 0.43418 0.44241 0.44694 0.45627 0.45945 0.46679 0.47630 0.47752 0.48170 0.48834 0.49377 0.49772 0.50001 0.50896 0.51221 0.51627 0.52462 0.52855 0.53271 0.53557 0.54122 0.54999 0.55625 0.56191 0.56474 0.56801 0.58324 0.58859 0.59692 0.60021 0.60661 0.61170 0.61798 0.62326 0.62370 0.62788 0.62992 0.63854 0.64450 0.64676 0.65572 0.66456 0.66953 0.67494 0.67968 0.68272 0.68786 0.69167 0.70024 0.70524 0.70600 0.71585 0.72291 0.72619 0.73352 0.73691 0.74878 0.75275 0.75850 0.76394 0.76626 0.77318 0.77740 0.78779 0.79788 0.80274 0.81541 0.81967 0.83203 0.83400 0.84073 0.84520 0.85344 0.86583 0.87785 0.87879 0.88594 0.89827 0.91026 0.91115 0.92251 0.92466 0.92628 0.94033 0.95731 0.96128 0.96283 0.97325 0.97882 0.98699 1.00532 1.01215 1.01690 1.01936 1.03251 1.03909 1.04925 1.05931 1.07157 1.07445 1.07639 1.08302 1.09342 1.10048 1.11068 1.11897 1.12899 1.13884 1.15436 1.15695 1.18271 1.20354 1.21027 1.22528 1.24204 1.26078 1.27144 1.28528 1.29965 1.30698 1.31143 1.32416 1.34052 1.34538 1.36649 1.37619 1.38271 1.39198 1.39933 1.40219 1.40663 1.42294 1.42524 1.43027 1.43832 1.44348 1.44533 1.45226 1.46075 1.46722 1.48259 1.48802 1.49087 1.49378 1.49723 1.50977 1.51438 1.52164 1.52295 1.53568 1.53910 1.54621 1.54824 1.56055 1.56580 1.57179 1.57855 1.58430 1.59169 1.60849 1.61729 1.62769 1.63144 1.64608 1.64759 1.64897 1.66514 1.67398 1.68235 1.69356 1.70556 1.70763 1.71933 1.72637 1.72884 1.74983 1.75385 1.75721 1.76671 1.77917 1.78082 1.79270 1.80675 1.81295 1.81971 1.82391 1.84373 1.84609 1.85887 1.88033 1.88391 1.88931 1.89845 1.90494 1.91479 1.92567 1.93596 1.94739 1.95166 1.95473 1.96688 1.97138 1.97889 1.98252 2.00921 2.01795 2.02600 2.03107 2.04692 2.04895 2.06464 2.07450 2.08875 2.10535 2.10917 2.11851 2.13377 2.14497 2.17477 2.19201 2.19513 2.20359 2.22900 2.23924 2.26744 2.27241 2.29473 2.32065 2.33531 2.33928 2.34536 2.35754 2.37233 2.38390 2.39026 2.40961 2.43583 2.45191 2.48119 2.49891 2.53384 2.53948 2.56456 2.57326 2.58568 2.59603 2.60063 2.60745 2.62980 2.63470 2.66142 2.67606 2.69522 2.71018 2.73219 2.73370 2.73700 2.74450 2.75432 2.76108 2.76980 2.77275 2.77931 2.78248 2.79623 2.80162 2.80842 2.81653 2.83229 2.84941 2.86452 2.87288 2.88522 2.88978 2.91879 2.92280 2.92714 2.94228 2.95016 2.96318 2.97387 2.99284 3.00249 3.01668 3.02851 3.03444 3.04939 3.05919 3.06923 3.08785 3.13299 3.16067 3.20638 3.22147 3.22964 3.24759 3.32338 3.33470 3.36206 3.38201 3.41926 3.45061 3.47658 3.48747 3.51397 3.51601 3.56325 3.60763 3.62679 3.66111 3.68288 3.70289 3.70863 3.73676 3.73808 3.74335 3.74414 3.75414 3.76146 3.76344 3.76860 3.77246 3.78486 3.79419 3.79860 3.80509 3.81601 3.86543 3.90104 3.90455 3.91623 3.92384 3.94323 3.95407 3.95874 3.97571 4.00254 4.01710 4.04186 4.08003 4.10361 4.10707 4.13359 4.16085 4.16432 4.17357 4.18908 4.19183 4.24685 4.26768 4.44904 4.49667 4.69380 4.69540 4.82722 4.84513 4.90109 4.92307 4.94195 4.95156 4.96107 5.14159 5.24466 5.26803 5.78837 6.30983 6.32850 6.34004 6.35244 6.36299 6.37963 6.40488 6.41875 6.42584 6.44905 6.45552 6.46355 6.50310 6.53487 6.71559 6.74791 6.75273 6.77913 9.80066 23.49058 23.49901 23.60496 23.64630 23.85770 23.86599 23.90504 23.92559 23.93259 23.95123 23.98554 24.02709 24.05040 24.07310 24.08854 24.16623 25.91293 26.22717 26.79542 35.60839 35.66028 50.04007 66.74012 66.75526 66.77408 66.78657 66.81114 66.83431 215.79887 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 Cl F F F F F F O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H 0.313464 0.017271 -0.085644 0.048497 -0.053410 -0.091564 -0.123234 -0.281749 0.028378 0.088105 -0.331735 -0.606108 -0.351530 0.732279 -0.811019 -0.030562 0.080659 -0.619115 0.199801 -0.203307 -0.034282 -0.487353 -0.043926 0.012838 -0.228666 0.946153 0.204385 0.181004 0.176961 0.188940 0.271030 0.167924 0.153560 0.144577 0.149912 0.139459 0.138007 -0.00000 1.5932 -1.1755 -1.6624 2.5853 -149.7326 -155.0055 -154.0368 -20.7626 -5.1717 -4.4611 3.1923 -2.0805 -1.1118 -20.7626 -5.1717 -4.4611 65.6385 -46.2195 13.4589 -10.1507 -62.7363 -4.0911 -31.2429 -8.1026 -1.1005 -11.4588 -8051.8706 -2886.1972 -1181.5849 -268.7096 -132.5934 -20.8199 -43.5087 22.4263 27.8536 -1945.2799 -1632.7522 -680.8317 -51.9856 26.9898 68.2858 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 APULGAR 2022-01-13T00:00:00.000 0 Electronic spectrum fluopyram CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1860.8188415 RMSD=4.591e-10 PG=C01 [X(C16H11Cl1F6N2O1)] 0 -1.4729112289 -3.002434863 -1.7416426916 0 0.4315213291 1.3642977724 0.1729591079 0 1.2506075863 1.7666960372 -1.7957395424 0 1.1876369589 -0.269510313 -1.0514368624 0 -3.4606910431 2.2632458647 -1.3389431193 0 -5.1065265255 0.8630289845 -1.1230374708 0 -4.460984034 2.0584685778 0.5812201496 0 3.261465384 -2.0990626676 1.0314183436 0 1.4988650858 -0.9405312074 1.8804720098 0 -1.4810749399 -0.6115813337 1.4539137225 0 -0.1338366824 -2.6030210275 1.0368738228 0 0.7202999077 -2.1286680117 2.2159508283 0 -1.1814400024 -1.6038825965 0.609319632 0 3.3376650825 0.2660007817 0.8179058931 0 2.686528615 -1.0382507363 1.2294368102 0 2.7916334935 1.2020425006 -0.0753287282 0 -1.8313207785 -1.6923227929 -0.6355904007 0 -3.0500902702 0.2853416184 -0.1082094134 0 -2.7666379082 -0.741357582 -1.0059778215 0 4.6162105119 0.4976071175 1.3323284135 0 3.5093092958 2.3528527863 -0.4125581284 0 -2.3866444681 0.3054221297 1.1126822624 0 1.4293617571 1.0119929863 -0.693318172 0 5.3233244262 1.6493363227 1.0055318095 0 4.7676441268 2.5819440864 0.1325011527 0 -4.0204790405 1.3664499433 -0.4905235361 0 0.5204586858 -2.8300079557 0.1918512484 0 -0.630396542 -3.5465928901 1.2955028637 0 0.0981142675 -1.8913996671 3.0779469415 0 1.4199418007 -2.9178920799 2.4902088537 0 1.027190975 -0.0501488134 1.9314840698 0 -3.2642951556 -0.8012728999 -1.9653173885 0 5.0502457341 -0.2476935059 1.9875081725 0 3.0845960105 3.0593848485 -1.1133101175 0 -2.5864573801 1.086438151 1.8371139986 0 6.3093408065 1.8135069594 1.4244611356 0 5.3146406473 3.4781284219 -0.1347998311 Gaussian 16 13-Jan-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C16H11ClF6N2O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 385.6274191999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;6;7;9;10;8;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0F0F0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.4729,-3.0024,-1.7416;.4315,1.3643,.173;1.2506,1.7667,-1.7957;1.1876,-.2695,-1.0514;-3.4607,2.2632,-1.3389;-5.1065,.863,-1.123;-4.461,2.0585,.5812;3.2615,-2.0991,1.0314;1.4989,-.9405,1.8805;-1.4811,-.6116,1.4539;-.1338,-2.603,1.0369;.7203,-2.1287,2.216;-1.1814,-1.6039,.6093;3.3377,.266,.8179;2.6865,-1.0383,1.2294;2.7916,1.202,-.0753;-1.8313,-1.6923,-.6356;-3.0501,.2853,-.1082;-2.7666,-.7414,-1.006;4.6162,.4976,1.3323;3.5093,2.3529,-.4126;-2.3866,.3054,1.1127;1.4294,1.012,-.6933;5.3233,1.6493,1.0055;4.7676,2.5819,.1325;-4.0205,1.3664,-.4905;.5205,-2.83,.1919;-.6304,-3.5466,1.2955;.0981,-1.8914,3.0779;1.4199,-2.9179,2.4902;1.0272,-.0501,1.9315;-3.2643,-.8013,-1.9653;5.0502,-.2477,1.9875;3.0846,3.0594,-1.1133;-2.5865,1.0864,1.8371;6.3093,1.8135,1.4245;5.3146,3.4781,-.1348; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/fluopyram/gas/CONF8 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point fluopyram CONF8 gas 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 35 19 19 19 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1277 A 1121 A 1121 1646 1277 100 100 2670.9323668135 37 37 37 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 -0.0450440236 0.000000 5.134288 0.000000 5.492276 2.169931 0.000000 3.876052 2.177197 2.168891 0.000000 5.642768 4.271214 4.759365 5.301365 0.000000 5.341128 5.709716 6.456183 6.395644 2.171635 0.000000 6.319574 4.958342 6.193331 6.323921 2.174752 2.179517 0.000000 5.560600 4.554163 5.194272 3.462125 8.356778 9.134493 8.782025 0.000000 5.118849 3.060565 4.572225 3.023776 6.725029 7.476971 6.797195 2.273730 0.000000 3.990968 3.033639 4.866060 3.676386 4.470298 4.686049 4.095195 4.988265 3.028234 0.000000 3.110114 4.099463 5.388396 3.398913 6.355550 6.434778 6.376622 3.432503 2.478154 2.440247 0.000000 4.608274 4.056848 5.616827 3.788231 7.029002 7.351939 6.859312 2.803839 1.459582 2.779983 1.531268 0.000000 2.750987 3.406193 4.802079 3.186093 4.893403 4.949042 4.916199 4.490298 3.039720 1.337080 1.509488 2.544264 0.000000 6.354180 3.172993 3.665929 2.898937 7.406661 8.684934 8.005491 2.375904 2.442530 4.939121 4.508942 3.813079 4.895128 0.000000 5.475972 3.460266 4.368213 2.835493 7.435373 8.359468 7.816444 1.222737 1.357918 4.195397 3.231106 2.455255 3.957988 1.514730 0.000000 6.216154 2.378677 2.377690 2.385594 6.466408 7.974557 7.332461 3.513250 3.176008 4.887111 4.926853 4.542468 4.911952 1.404348 2.594682 0.000000 1.751629 3.888076 4.775881 3.363247 4.335444 4.182631 4.739641 5.374088 4.240978 2.378382 2.551070 3.851292 1.407113 5.715426 4.931237 5.482969 0.000000 3.995632 3.655793 4.851615 4.376742 2.365461 2.364853 2.368526 6.842505 5.113767 2.388830 4.261266 5.044304 2.752430 6.454571 6.037383 5.913303 2.382160 0.000000 2.706917 4.006482 4.801283 3.982587 3.101648 2.839514 3.637174 6.506333 5.154200 2.778593 3.817155 4.946129 2.421980 6.450104 5.901038 5.961316 1.384319 1.392998 0.000000 7.666616 4.427969 4.766831 4.245695 8.688470 10.034639 9.240991 2.944244 3.476571 6.198546 5.680153 4.780819 6.209006 1.397480 2.468424 2.409732 7.087959 7.803357 7.842778 0.000000 7.434251 3.285247 2.712656 3.560213 7.031865 8.772513 8.037402 4.686795 4.488458 6.097173 6.319339 5.896750 6.221183 2.428673 3.856514 1.397550 6.703396 6.884254 7.022378 2.777012 0.000000 4.463631 3.153784 4.880967 4.217754 3.316190 3.564706 2.767401 6.139161 4.151998 1.333188 3.679665 4.098182 2.313296 5.732030 5.249397 5.387937 2.712163 1.389655 2.393504 7.008934 6.424998 0.000000 5.063379 1.367567 1.347910 1.352380 5.088721 6.551693 6.116840 4.001248 3.231343 3.964497 4.301800 4.339397 3.918668 2.545962 3.079116 1.507917 4.236591 4.575573 4.558334 3.811016 2.490565 4.280512 0.000000 8.681864 4.970328 4.944483 5.001700 9.112210 10.673841 9.802047 4.278134 4.701002 7.184194 6.918391 6.076699 7.283706 2.427275 3.771730 2.788869 8.065291 8.556575 8.672317 1.390427 2.407606 7.826954 4.295957 0.000000 8.581505 4.504027 4.092956 4.727468 8.364940 10.101005 9.254348 4.998845 5.113526 7.140814 7.192098 6.550696 7.289726 2.806815 4.317421 2.419078 7.899725 8.151644 8.312994 2.409767 1.390316 7.571470 3.780324 1.393097 0.000000 5.209852 4.501169 5.445011 5.487756 1.355515 1.353885 1.349655 8.206875 6.434823 3.760587 5.761565 6.481963 4.253548 7.554155 7.329720 6.826734 3.764246 1.502203 2.506125 8.869616 7.594523 2.522987 5.465119 9.467041 8.893632 0.000000 2.782383 4.195291 5.060961 2.923532 6.643351 6.857873 6.990249 2.958424 2.716402 3.243510 1.092561 2.151463 2.138720 4.232478 2.996471 4.635413 2.740411 4.748080 4.074587 5.398972 6.013367 4.373797 4.046060 6.617713 6.879777 6.220612 0.000000 3.198467 5.148264 6.428452 4.421837 6.978904 6.732744 6.826442 4.160730 3.415772 3.059909 1.097173 2.163820 2.132749 5.523539 4.159103 6.011573 2.934222 4.744370 4.210663 6.624485 7.406625 4.237434 5.383189 7.907500 8.249266 6.230613 1.748144 0.000000 5.189505 4.376035 6.201832 4.568303 7.031009 7.233494 6.528436 3.773353 2.073692 2.601780 2.173979 1.089242 2.795362 4.500761 3.293136 5.173739 4.189596 4.980059 5.119360 5.400716 6.467887 3.855168 4.942100 6.643383 7.105699 6.349045 3.064133 2.539193 0.000000 5.126823 4.968276 6.351645 4.428447 8.082523 8.363355 7.936857 2.487923 2.070740 3.848230 2.150710 1.089766 3.468653 4.075713 2.593615 5.043549 4.673687 6.082242 5.872655 4.818968 6.369636 5.174692 5.057562 6.188719 6.856682 7.539133 2.469664 2.454888 1.773796 0.000000 5.334638 2.334072 4.152473 2.995276 6.015694 6.912777 6.032375 3.162301 1.008890 2.614322 2.943717 2.120223 3.006702 2.584240 2.054901 2.951023 4.178241 4.571337 4.847638 3.679685 4.174909 3.528617 2.859978 4.711942 4.914798 5.775106 3.318240 3.921376 2.359611 2.947945 0.000000 2.846788 4.787586 5.196881 4.575768 3.134038 2.621670 4.011862 7.297276 6.123494 3.860958 4.696724 5.926380 3.407525 7.243707 6.758322 6.652789 2.148385 2.162282 1.082398 8.640829 7.631598 3.386610 5.190022 9.411623 8.964321 2.728709 4.805570 5.010704 6.158627 6.802490 5.845178 0.000000 8.002921 5.217635 5.727825 4.914815 9.476610 10.680319 9.887341 2.746163 3.619915 6.563177 5.772866 4.726381 6.524765 2.136535 2.605151 3.385020 7.504902 8.384009 8.385006 1.083107 3.859747 7.508568 4.678081 2.153502 3.395256 9.540658 5.514681 6.605400 5.330519 4.534509 4.028291 9.222953 0.000000 7.609950 3.400973 2.345265 3.831948 6.597388 8.480481 7.798015 5.589340 5.241813 6.396248 6.858895 6.602255 6.550769 3.405383 4.736828 2.147779 6.853698 6.807343 6.978116 3.858717 1.081953 6.517195 2.666085 3.389636 2.147707 7.330483 6.554631 7.952515 7.141147 7.175253 4.813822 7.479239 4.941216 0.000000 5.546744 3.457573 5.327611 4.942278 3.498071 3.893990 2.456820 6.707813 4.560739 2.062034 4.501982 4.627642 3.274046 6.066888 5.717338 5.709174 3.795525 2.154297 3.384741 7.244305 6.619910 1.083842 4.747150 7.973270 7.695781 2.748221 5.262924 5.058112 4.196917 5.701967 3.789352 4.299000 7.753822 6.690169 0.000000 9.684057 6.026343 5.996888 6.058125 10.163277 11.735211 10.806061 4.975161 5.561776 8.159197 7.821156 6.885098 8.273742 3.404929 4.614686 3.872664 9.099727 9.606421 9.736927 2.146339 3.392007 8.831290 5.379741 1.083828 2.153250 10.515332 7.522813 8.769678 7.418873 6.886812 5.624179 10.487239 2.480099 4.288528 8.934995 0.000000 9.521056 5.329901 4.712121 5.649529 8.940489 10.789629 9.904088 6.056456 6.176246 8.088973 8.248582 7.620378 8.281281 3.890224 5.400537 3.398480 8.834541 8.953397 9.158061 3.394669 2.145371 8.422118 4.635640 2.155206 1.083421 9.577588 7.929910 9.313213 8.146516 7.935265 5.924567 9.760236 4.296027 2.471018 8.487401 2.488310 0.000000 C16H11ClF6N2O 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 0 385.6274191999998 AuxInfo=1/0/N:11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;3;4;5;6;7;9;10;8;27;28;29;30;31;32;33;34;35;36;37/rA:37nCl0F0F0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9623,2.5856,1.9996;.4821,-1.3,-.2998;.9922,-2.0331,1.6778;.9314,.1024,1.3038;-3.5445,-2.5713,.3433;-5.2128,-1.2026,.0994;-4.2292,-2.0465,-1.653;3.2052,2.3411,-.0395;1.6756,1.3082,-1.3674;-1.3095,.822,-1.5205;-.1677,2.7407,-.5358;.8934,2.5151,-1.6165;-1.2102,1.6507,-.4759;3.3847,-.0199,-.2357;2.7336,1.3186,-.5163;2.7567,-1.119,.3724;-2.0581,1.4909,.6356;-3.0562,-.3904,-.4318;-2.9836,.4619,.6677;4.7413,-.1168,-.5569;3.4764,-2.2912,.6193;-2.2029,-.1674,-1.5057;1.3032,-1.0843,.7724;5.4524,-1.2883,-.322;4.8179,-2.3806,.2654;-4.0105,-1.5504,-.417;.3259,2.8274,.4351;-.6702,3.7012,-.7053;.4349,2.4223,-2.6002;1.5806,3.3608,-1.6241;1.2717,.4292,-1.6541;-3.6334,.3307,1.5233;5.2316,.748,-.9868;2.9856,-3.1261,1.1019;-2.2358,-.8077,-2.3795;6.5014,-1.3448,-.5887;5.3659,-3.2947,.4602; 0.2996372 0.1254253 0.1056141 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= 1121 RedAO= T EigKep= 1.05D-06 NBF= 1121 NBsUse= 1118 1.00D-06 EigRej= 8.17D-07 NBFU= 1118 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= 1232 1232 1232 1232 1232 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1860.82206704717 -1860.86897551986 -0.046908472686 -1860.91556510369 -0.046589583839 -1860.91670641155 -0.001141307854 -1860.91682509842 -0.000118686876 -1860.91683810549 -0.000013007062 -1860.91684022116 -0.000002115670 -1860.91684028901 -0.000000067856 -1860.91684033410 -0.000000045088 -1860.91684033493 -0.000000000832 -1860.91684033517 -0.000000000238 -1860.91684033489 0.000000000285 -1860.91684033 12 1.854412992081e+03 -9.729167021133e+03 3.342949865927e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243429451 LenY= 4241797445 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. PT45007.500S 2022-01-13T06:26:49.000 -101.57406 -24.72819 -24.72779 -24.72656 -24.72576 -24.72460 -24.72257 -19.09922 -14.34801 -14.34238 -10.44370 -10.44296 -10.28624 -10.26540 -10.25247 -10.24125 -10.22960 -10.22873 -10.22554 -10.21876 -10.21542 -10.20785 -10.20332 -10.20260 -10.20180 -10.19255 -9.48888 -7.25282 -7.24412 -7.24359 -1.32884 -1.32798 -1.24378 -1.24347 -1.23934 -1.23839 -1.05036 -0.98570 -0.93697 -0.89813 -0.89582 -0.85497 -0.80969 -0.80316 -0.78795 -0.77038 -0.73042 -0.72252 -0.68985 -0.66328 -0.65647 -0.64872 -0.63302 -0.61075 -0.60927 -0.60860 -0.60693 -0.59641 -0.59106 -0.58924 -0.54604 -0.53850 -0.51911 -0.50656 -0.49881 -0.49515 -0.48884 -0.48789 -0.48669 -0.48346 -0.47458 -0.46826 -0.46083 -0.45500 -0.45338 -0.44820 -0.44783 -0.44404 -0.43680 -0.43318 -0.43197 -0.42942 -0.42744 -0.42387 -0.40912 -0.40416 -0.39691 -0.38837 -0.38268 -0.37866 -0.37469 -0.37288 -0.34053 -0.31742 -0.29584 -0.29279 -0.29092 -0.27970 -0.27269 -0.26461 -0.07015 -0.06071 -0.05698 -0.04608 -0.00774 -0.00580 -0.00135 0.00888 0.01030 0.01432 0.02211 0.02509 0.03196 0.03505 0.03920 0.04180 0.04465 0.04577 0.05458 0.06088 0.06138 0.06384 0.06605 0.06991 0.07387 0.08509 0.08570 0.09017 0.09164 0.09534 0.09694 0.09842 0.09969 0.10817 0.11261 0.11438 0.11539 0.11944 0.12158 0.12654 0.12898 0.13132 0.13293 0.13578 0.13938 0.14368 0.14668 0.14755 0.14956 0.15433 0.15527 0.15777 0.15906 0.16501 0.16895 0.17212 0.17458 0.17605 0.17899 0.18090 0.18140 0.18395 0.18862 0.18972 0.19056 0.19407 0.19563 0.19646 0.20159 0.20452 0.20670 0.20968 0.21106 0.21360 0.21653 0.21700 0.22139 0.22609 0.22621 0.23268 0.23432 0.23806 0.23915 0.24355 0.24477 0.24717 0.25197 0.25359 0.25706 0.25831 0.26038 0.26561 0.26814 0.27172 0.27707 0.27981 0.28493 0.28584 0.28724 0.29107 0.29377 0.30027 0.30049 0.30379 0.30629 0.30883 0.31421 0.31988 0.32540 0.32677 0.32983 0.33176 0.33695 0.33846 0.34247 0.34587 0.34664 0.35203 0.35531 0.35928 0.36088 0.36240 0.36576 0.36784 0.37326 0.37418 0.37745 0.37811 0.38370 0.38508 0.38727 0.39319 0.39567 0.39938 0.40224 0.40626 0.40726 0.41235 0.41627 0.42063 0.42428 0.42835 0.43433 0.43866 0.44220 0.44407 0.44839 0.45111 0.45714 0.45971 0.46546 0.46842 0.46977 0.47248 0.47855 0.47999 0.48310 0.48661 0.48964 0.49138 0.49545 0.49890 0.50575 0.50745 0.51825 0.51846 0.51894 0.52535 0.52769 0.53249 0.54299 0.54523 0.54791 0.54892 0.55265 0.55430 0.56280 0.56460 0.56589 0.57000 0.57059 0.57311 0.57528 0.58174 0.58272 0.58879 0.59260 0.59432 0.60157 0.60962 0.61333 0.61863 0.61973 0.62374 0.62537 0.63286 0.63472 0.63709 0.64082 0.64866 0.64984 0.65958 0.66188 0.66844 0.67037 0.67369 0.67859 0.68270 0.68716 0.69323 0.69877 0.70316 0.70450 0.70746 0.71166 0.71772 0.72156 0.72481 0.72670 0.73285 0.73658 0.73936 0.74698 0.75420 0.75776 0.76149 0.76586 0.77517 0.77670 0.78044 0.78642 0.79124 0.80117 0.80587 0.81374 0.81835 0.82628 0.82866 0.83167 0.83403 0.84515 0.84566 0.85243 0.85736 0.86764 0.86870 0.87330 0.88471 0.88736 0.89137 0.90074 0.90818 0.91911 0.92383 0.92858 0.93227 0.93670 0.94469 0.94975 0.95945 0.97091 0.97704 0.97968 0.99010 0.99811 1.00273 1.00582 1.00833 1.01594 1.02381 1.03197 1.03946 1.04797 1.05730 1.05858 1.06203 1.07712 1.08105 1.08506 1.09009 1.09154 1.10649 1.11083 1.11741 1.12407 1.12895 1.13191 1.13307 1.13656 1.14626 1.14943 1.15135 1.15699 1.16002 1.16327 1.16518 1.16993 1.17117 1.17744 1.18076 1.18609 1.19028 1.20105 1.20307 1.20578 1.20811 1.21242 1.21719 1.22236 1.23133 1.23378 1.23939 1.24377 1.24734 1.25036 1.25484 1.25838 1.26012 1.26266 1.26434 1.27184 1.27838 1.28525 1.29031 1.29312 1.29723 1.30128 1.30706 1.31163 1.31748 1.31840 1.32069 1.32371 1.32991 1.33520 1.33792 1.34096 1.34368 1.35130 1.35853 1.36036 1.36637 1.37221 1.37575 1.37750 1.38104 1.38642 1.38826 1.39319 1.39479 1.39911 1.40261 1.40663 1.41060 1.41540 1.42061 1.42137 1.42596 1.43491 1.43668 1.43888 1.45078 1.45326 1.45546 1.45864 1.46576 1.46824 1.47709 1.47868 1.48424 1.48900 1.49035 1.49641 1.50484 1.50854 1.51911 1.52345 1.52488 1.53418 1.53494 1.54293 1.54858 1.55612 1.55877 1.56117 1.57048 1.58725 1.58987 1.59506 1.60163 1.60540 1.61004 1.61583 1.62134 1.62803 1.63505 1.63652 1.64791 1.65343 1.65723 1.65916 1.66661 1.66997 1.67700 1.67972 1.69707 1.70174 1.70722 1.71270 1.72071 1.73159 1.73960 1.74552 1.74880 1.76070 1.76381 1.77046 1.77625 1.78943 1.79404 1.79933 1.80983 1.82017 1.82587 1.83772 1.84501 1.84772 1.85485 1.86089 1.86728 1.87320 1.87565 1.88600 1.88871 1.90410 1.90772 1.92480 1.93613 1.94079 1.94708 1.94897 1.95735 1.96834 1.97118 1.98703 1.98819 2.00918 2.01105 2.02249 2.02777 2.03557 2.04239 2.05649 2.06099 2.06865 2.08874 2.09030 2.09968 2.10126 2.11138 2.11561 2.11771 2.13140 2.13743 2.15057 2.15659 2.16578 2.17219 2.18686 2.19310 2.20018 2.20270 2.21886 2.22682 2.24471 2.25030 2.26447 2.26990 2.28615 2.29336 2.30486 2.31355 2.32244 2.33227 2.34095 2.34878 2.35900 2.37481 2.37920 2.38556 2.39084 2.39781 2.41211 2.42281 2.44092 2.44794 2.45365 2.46603 2.46753 2.49434 2.50127 2.50552 2.52386 2.54755 2.56292 2.56739 2.59019 2.60145 2.61383 2.61804 2.62146 2.64178 2.64279 2.65876 2.67410 2.68857 2.69456 2.71329 2.71646 2.72289 2.72620 2.73812 2.73961 2.75084 2.75446 2.76859 2.78838 2.80223 2.80769 2.81864 2.83013 2.83533 2.84595 2.86017 2.86341 2.86948 2.87955 2.88243 2.88584 2.89272 2.89809 2.90597 2.91221 2.91968 2.92056 2.93174 2.94069 2.95834 2.96632 2.97161 2.97873 2.99386 3.00212 3.00897 3.02301 3.03254 3.03918 3.04903 3.06102 3.06279 3.07107 3.08263 3.09314 3.09773 3.10752 3.12349 3.13345 3.14014 3.14777 3.15128 3.16423 3.16825 3.17669 3.18302 3.19273 3.19724 3.20026 3.21171 3.22362 3.22804 3.23558 3.24670 3.25309 3.25999 3.26711 3.27477 3.28748 3.29675 3.30124 3.31009 3.32130 3.32276 3.32985 3.34173 3.35519 3.35642 3.37037 3.37288 3.38327 3.38834 3.39816 3.40451 3.40747 3.42030 3.42915 3.44663 3.45363 3.46085 3.46969 3.47204 3.48499 3.49282 3.50240 3.51449 3.52625 3.53471 3.53801 3.55074 3.55255 3.55923 3.57137 3.57844 3.58829 3.60424 3.60675 3.61429 3.62439 3.63049 3.63631 3.64722 3.65078 3.67489 3.68070 3.69027 3.69767 3.70468 3.72211 3.72512 3.73557 3.74753 3.77444 3.77620 3.78525 3.79521 3.81547 3.82440 3.83829 3.85941 3.86049 3.86996 3.89631 3.90395 3.93156 3.94147 3.96522 3.97169 3.99957 4.01252 4.04098 4.05753 4.06589 4.08286 4.08899 4.10705 4.11475 4.12754 4.15503 4.17022 4.17516 4.17595 4.20194 4.21817 4.22418 4.23767 4.25143 4.26745 4.27648 4.28181 4.29734 4.31073 4.31428 4.32402 4.32789 4.33151 4.33783 4.34410 4.34624 4.36467 4.37268 4.37450 4.39589 4.40185 4.41928 4.43267 4.43818 4.44818 4.45954 4.46657 4.47284 4.47562 4.50927 4.51349 4.53144 4.55724 4.56976 4.57035 4.59934 4.62559 4.62655 4.63527 4.63890 4.65969 4.66976 4.67918 4.68103 4.68557 4.68752 4.69501 4.69785 4.71081 4.71268 4.71955 4.72807 4.72863 4.73555 4.74394 4.75183 4.75936 4.76396 4.77240 4.78838 4.79411 4.80555 4.80891 4.81711 4.82177 4.82572 4.84661 4.85682 4.87590 4.89198 4.90055 4.90681 4.91888 4.92626 4.93645 4.94817 4.95052 4.97575 4.99275 5.00231 5.02525 5.03483 5.04595 5.06602 5.13526 5.15827 5.16342 5.17371 5.17596 5.18015 5.18814 5.20362 5.21130 5.22530 5.23983 5.26317 5.28044 5.29492 5.31235 5.32569 5.39614 5.42245 5.43122 5.43795 5.49891 5.53119 5.59236 5.63150 5.65254 5.68509 5.69968 5.70669 5.77212 5.78427 5.82152 5.85072 5.87143 5.89106 5.90991 5.93273 5.94796 5.98648 6.02036 6.09398 6.10263 6.18348 6.32710 6.34086 6.39053 6.43934 6.46278 6.48086 6.51935 6.52266 6.52450 6.53031 6.55065 6.55195 6.56407 6.58017 6.58476 6.58925 6.59165 6.59182 6.59773 6.60603 6.60738 6.61380 6.61709 6.61856 6.62056 6.64261 6.65177 6.65836 6.67888 6.69326 6.70893 6.72393 6.73326 6.74120 6.75337 6.75644 6.76671 6.77728 6.78914 6.80296 6.82827 6.83429 6.83981 6.84526 6.85467 6.87791 6.89235 6.89911 6.92056 6.93127 6.94085 7.02818 7.04857 7.05725 7.06622 7.10152 7.11767 7.13030 7.15974 7.16498 7.17821 7.20906 7.24577 7.24877 7.27290 7.28316 7.28351 7.29461 7.29872 7.30392 7.31340 7.32158 7.33289 7.33490 7.34237 7.35267 7.36440 7.38050 7.38836 7.40555 7.41310 7.43297 7.44186 7.44586 7.47036 7.47164 7.48222 7.49587 7.50376 7.51935 7.52663 7.54110 7.55908 7.58901 7.60717 7.62861 7.63768 7.64616 7.66487 7.67247 7.69324 7.69896 7.71756 7.72975 7.76282 7.77252 7.83724 7.84933 7.87607 7.89716 7.89978 7.92143 7.94673 7.95045 7.95354 7.97024 7.98468 8.00038 8.04770 8.08845 8.09858 8.10619 8.11926 8.12972 8.17078 8.17998 8.26999 8.28489 8.31620 8.32286 8.33484 8.37947 8.40778 8.44849 8.47283 8.48126 8.62484 8.70249 8.79236 9.01316 9.01568 9.09186 9.10841 9.12469 9.16084 9.38403 10.11092 10.40891 10.45291 10.53911 10.65292 10.71772 10.88233 11.18194 11.19698 11.36022 11.50921 14.44719 14.48344 14.69779 14.86376 15.11947 19.28048 19.28937 19.30325 19.31309 19.32791 19.33540 19.33810 19.34281 19.34718 19.35887 19.36043 19.36268 19.38182 19.39251 19.39488 19.41586 19.42064 19.42857 19.43776 19.45427 19.45516 19.47096 19.47573 19.49152 19.61837 19.64431 19.84527 19.85238 19.85576 19.87680 23.98375 24.22983 24.39451 24.43007 24.44005 24.52809 24.91782 24.94216 24.96164 25.16134 25.17409 25.34583 25.36807 25.39000 25.65642 25.77168 26.21181 27.16346 28.43167 36.14333 36.33510 50.47832 66.95983 66.99900 67.02903 67.04288 67.06031 67.06969 216.13262 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 Cl F F F F F F O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.763088 -0.402606 -0.523931 -0.378981 -0.435824 -0.472072 -0.518876 -0.766297 -0.504755 -0.923733 -0.167988 -0.077757 0.154116 0.236874 0.572562 0.483520 1.185994 0.168487 -0.277895 -0.299933 -0.457739 -0.115865 1.343654 -0.280697 -0.159862 1.611371 0.188276 0.150740 0.169621 0.150758 0.214512 0.156142 0.146481 0.144862 0.168596 0.140839 0.140496 -0.00000 1.3944 -1.2033 -1.6177 2.4513 -149.2850 -154.3773 -153.1796 -20.0286 -4.9690 -4.3509 2.9956 -2.0966 -0.8990 -20.0286 -4.9690 -4.3509 55.2732 -46.9398 13.4599 -12.3880 -61.7663 -3.7841 -31.5027 -8.7508 -0.8042 -11.0663 -8030.2826 -2879.4534 -1176.9134 -249.9366 -125.5401 -11.8854 -41.9086 24.1432 27.4033 -1939.7723 -1624.7607 -678.1693 -49.3798 26.9666 69.9316 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ14 APULGAR 2022-01-13T00:00:00.000 0 Single Point fluopyram CONF8 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1860.9168403 RMSD=5.632e-09 Dipole=0.4182013,0.6094806,0.6194943 Quadrupole=0.0316252,-0.8371455,0.8055204,15.7411807,1.1142674,-0.2518106 PG=C01 [X(C16H11Cl1F6N2O1)] 0 -1.4729112289 -3.002434863 -1.7416426916 0 0.4315213291 1.3642977724 0.1729591079 0 1.2506075863 1.7666960372 -1.7957395424 0 1.1876369589 -0.269510313 -1.0514368624 0 -3.4606910431 2.2632458647 -1.3389431193 0 -5.1065265255 0.8630289845 -1.1230374708 0 -4.460984034 2.0584685778 0.5812201496 0 3.261465384 -2.0990626676 1.0314183436 0 1.4988650858 -0.9405312074 1.8804720098 0 -1.4810749399 -0.6115813337 1.4539137225 0 -0.1338366824 -2.6030210275 1.0368738228 0 0.7202999077 -2.1286680117 2.2159508283 0 -1.1814400024 -1.6038825965 0.609319632 0 3.3376650825 0.2660007817 0.8179058931 0 2.686528615 -1.0382507363 1.2294368102 0 2.7916334935 1.2020425006 -0.0753287282 0 -1.8313207785 -1.6923227929 -0.6355904007 0 -3.0500902702 0.2853416184 -0.1082094134 0 -2.7666379082 -0.741357582 -1.0059778215 0 4.6162105119 0.4976071175 1.3323284135 0 3.5093092958 2.3528527863 -0.4125581284 0 -2.3866444681 0.3054221297 1.1126822624 0 1.4293617571 1.0119929863 -0.693318172 0 5.3233244262 1.6493363227 1.0055318095 0 4.7676441268 2.5819440864 0.1325011527 0 -4.0204790405 1.3664499433 -0.4905235361 0 0.5204586858 -2.8300079557 0.1918512484 0 -0.630396542 -3.5465928901 1.2955028637 0 0.0981142675 -1.8913996671 3.0779469415 0 1.4199418007 -2.9178920799 2.4902088537 0 1.027190975 -0.0501488134 1.9314840698 0 -3.2642951556 -0.8012728999 -1.9653173885 0 5.0502457341 -0.2476935059 1.9875081725 0 3.0845960105 3.0593848485 -1.1133101175 0 -2.5864573801 1.086438151 1.8371139986 0 6.3093408065 1.8135069594 1.4244611356 0 5.3146406473 3.4781284219 -0.1347998311