Gaussian 16 GINC-BELVIS8 APULGAR Optimization flutianil CONF10 octanol EM64L-G16RevC.01 7-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 109 109 716 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C19H14F4N2OS2)] C1[X(C19H14F4N2OS2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 412.33971279999975 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;3;4;5;6;8;9;7;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5129,2.8273,1.2693;.9093,2.1224,-1.4047;3.71,2.4179,-1.8436;1.9422,-2.0365,2.0727;1.8357,-3.0786,.1964;3.6964,-2.9897,1.2717;-1.8333,-1.4361,.9837;-2.3733,1.167,.674;-1.3706,-.3712,-2.7456;-2.9114,1.8596,1.842;-1.7133,2.4188,2.5779;-1.2168,1.6371,.1997;-3.1621,.203,-.0009;-2.8695,-1.1542,.1815;-.5838,1.3131,-.9824;-4.2075,.6009,-.8158;-3.6401,-2.1011,-.4863;-4.9747,-.3459,-1.4771;-4.6797,-1.6898,-1.3094;2.1521,.9852,-.8574;1.8992,-.1816,-.1578;2.951,-1.0136,.2156;3.4726,1.2929,-1.1598;-1.0654,.3867,-1.9263;4.2616,-.6795,-.0885;4.5249,.4918,-.784;2.6165,-2.2791,.9389;-1.5002,-2.7959,1.2013;-3.4661,1.1562,2.4611;-3.5915,2.6538,1.5226;-1.9585,3.3186,3.1379;-1.2705,1.6873,3.2526;-4.4074,1.6579,-.9416;-3.438,-3.1586,-.3836;-5.7867,-.0363,-2.1207;-5.2649,-2.4402,-1.8251;.8755,-.4404,.0885;5.0895,-1.3113,.1999;5.5391,.7739,-1.0344;-1.1819,-3.2886,.2799;-2.3343,-3.3528,1.635;-.6781,-2.8003,1.9111; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4732882/Gau-16591.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4732882/" chk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flutianil/gaussian/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization flutianil CONF10 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 32 19 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 5 6 7 7 8 8 8 9 10 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 25 25 26 28 28 28 11 12 15 20 23 27 27 27 14 28 10 12 13 24 11 29 30 31 32 15 14 16 17 24 18 33 19 34 19 35 36 21 23 22 37 25 27 26 26 38 39 40 41 42 1.8221 1.7481 1.75 1.7713 1.3377 1.3413 1.3417 1.3349 1.3404 1.4168 1.4607 1.3354 1.4166 1.1572 1.5132 1.0889 1.0933 1.0878 1.0892 1.3796 1.4004 1.384 1.3915 1.4074 1.3865 1.083 1.3883 1.0815 1.3861 1.0814 1.0824 1.3838 1.3891 1.3921 1.0842 1.3863 1.4954 1.3749 1.3874 1.0806 1.0821 1.0922 1.0927 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 11 15 14 10 10 12 8 8 8 11 11 29 1 1 1 10 10 31 1 1 8 8 8 14 7 7 13 2 2 12 13 13 18 14 14 19 16 16 19 17 17 18 2 2 21 20 20 22 21 21 25 3 3 20 22 22 26 23 23 25 4 4 4 5 5 6 7 7 7 40 40 41 1 2 7 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 12 20 28 12 13 13 11 29 30 29 30 30 10 31 32 31 32 32 8 15 15 14 16 16 13 17 17 12 24 24 18 33 33 19 34 34 19 35 35 18 36 36 21 23 23 22 37 37 25 27 27 20 26 26 26 38 38 25 39 39 5 6 22 6 22 22 40 41 42 41 42 42 91.2337 103.1302 118.3917 115.855 119.8978 123.5422 105.8081 109.635 109.8792 111.4411 111.4741 108.5727 104.7841 109.4371 109.122 112.182 112.0199 109.1663 111.7827 119.9622 128.2437 118.7584 120.3658 120.874 116.3138 124.9034 118.7717 119.316 115.7539 124.9057 120.1677 119.2341 120.5912 119.8414 121.0873 119.0687 119.118 120.2584 120.6218 121.2216 118.8159 119.9625 124.7042 117.2261 118.0695 120.0985 119.2492 120.6511 120.7551 117.8053 121.4366 117.7909 119.5957 122.6134 119.5284 121.6566 118.8147 118.9268 120.1483 120.9241 106.4431 106.9905 111.6064 106.9516 111.5141 112.9596 111.8328 111.7544 106.388 109.1145 109.2008 108.4401 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A73 A74 9 9 24 24 15 15 4 4 -1 -2 179.1304 estimate D2E/DX2|estimate D2E/DX2 174.7109 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 12 12 12 11 11 20 20 15 15 28 28 14 14 14 12 12 12 13 13 13 10 10 13 13 10 10 12 12 8 8 8 29 29 29 30 30 30 1 1 8 8 8 8 16 16 8 8 14 14 7 7 13 13 13 13 33 33 14 14 34 34 16 16 35 35 2 2 23 23 2 2 21 21 20 20 37 37 21 21 27 27 21 21 21 25 25 25 3 3 20 20 22 22 38 38 1 1 1 1 1 2 2 2 2 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 11 11 11 12 12 15 15 20 20 14 14 28 28 28 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 22 22 22 22 25 25 25 25 27 27 27 27 27 27 26 26 26 26 26 26 26 26 10 31 32 8 15 12 24 21 23 13 17 40 41 42 11 29 30 11 29 30 1 15 1 15 14 16 14 16 1 31 32 1 31 32 1 31 32 2 24 2 24 7 17 7 17 18 33 18 33 19 34 19 34 19 35 19 35 18 36 18 36 17 36 17 36 22 37 22 37 3 26 3 26 25 27 25 27 26 38 26 38 4 5 6 4 5 6 25 39 25 39 23 39 23 39 -25.3656 -145.8436 94.7611 10.6285 -170.5008 96.5458 -85.1615 -5.2877 174.53 179.8702 -1.3569 63.7207 -58.9414 -177.128 -28.374 -148.6641 92.0871 160.9072 40.6171 -78.6318 8.9103 -169.8439 179.2533 0.4991 -104.6838 74.8275 85.3444 -95.1443 33.0046 151.6428 -85.172 152.1083 -89.2535 33.9317 -86.4113 32.227 155.4122 -0.9481 -179.073 177.7165 -0.4083 -0.848 -179.6998 179.6433 0.7915 179.8331 0.7855 -0.6661 -179.7137 -179.0296 0.3815 -0.2846 179.1266 0.026 -179.4896 179.0605 -0.4551 -0.3492 179.663 -179.7723 0.2399 0.4819 -179.5304 179.9957 -0.0166 179.4204 -0.1906 -0.396 179.9931 -0.2436 179.7117 179.5866 -0.4582 0.9283 -178.4444 -179.4663 1.161 -0.608 179.5994 178.7418 -1.0508 -58.2334 60.6729 -178.8389 122.3983 -118.6953 1.7928 -179.2715 0.417 0.774 -179.5375 -0.2289 -179.9149 179.5697 -0.1164 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 744 A 716 A 1148 744 3098.4726596219 42 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= 716 RedAO= T EigKep= 1.37D-06 NBF= 716 NBsUse= 710 1.00D-06 EigRej= 8.66D-07 NBFU= 710 Berny optimization. local minimum Step number 22 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00399 0.00559 0.00761 0.00955 0.01492 0.01545 0.01669 0.01970 0.02002 0.02056 0.02077 0.02165 0.02209 0.02219 0.02246 0.02248 0.02257 0.02258 0.02270 0.02274 0.02286 0.02288 0.02317 0.02326 0.02342 0.02413 0.02494 0.04469 0.04696 0.05680 0.05870 0.06020 0.06669 0.07588 0.08716 0.09254 0.10215 0.10755 0.10800 0.10833 0.10949 0.11320 0.11475 0.15083 0.15968 0.15994 0.15998 0.16003 0.16011 0.16018 0.16036 0.16058 0.16146 0.21032 0.21922 0.22007 0.22525 0.22696 0.23613 0.23854 0.24443 0.24526 0.24622 0.24800 0.24946 0.24975 0.25008 0.25036 0.25055 0.25285 0.25487 0.25641 0.26465 0.28116 0.29280 0.29911 0.30446 0.32787 0.34406 0.34450 0.34543 0.34786 0.34922 0.34937 0.35069 0.35312 0.35630 0.35654 0.35714 0.35742 0.35796 0.35872 0.35934 0.38032 0.39547 0.41728 0.42675 0.43332 0.43528 0.43731 0.44315 0.44613 0.47010 0.47254 0.47688 0.47780 0.48137 0.48294 0.49086 0.49629 0.51737 0.54919 0.56346 0.57273 0.57785 0.59239 0.61623 1.29662 2.15939 -6.36855530e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.48689 3.35023 3.35702 3.39574 2.56819 2.57237 2.57246 2.55415 2.56638 2.71286 2.78859 2.54402 2.70247 2.19629 2.86964 2.06035 2.06952 2.05779 2.06034 2.62623 2.65877 2.62640 2.64066 2.65954 2.63226 2.04866 2.63604 2.04324 2.63209 2.04722 2.04932 2.63149 2.63858 2.63841 2.04765 2.63199 2.83384 2.60919 2.63177 2.04383 2.04652 2.06602 2.06761 2.05386 1.58725 1.79294 2.06649 2.02306 2.08381 2.16790 1.84816 1.90193 1.90935 1.95017 1.94915 1.90372 1.82460 1.90400 1.89203 1.96435 1.95363 1.92111 1.94502 2.10536 2.23281 2.07560 2.09869 2.10874 2.02897 2.17998 2.07415 2.09778 2.00353 2.18181 2.09746 2.07393 2.11160 2.09159 2.10471 2.08683 2.07972 2.09807 2.10532 2.11458 2.07481 2.09379 2.16972 2.06220 2.05114 2.09386 2.09066 2.09867 2.11846 2.05826 2.10638 2.06225 2.07026 2.15067 2.07887 2.11015 2.09416 2.07336 2.08604 2.12379 1.84664 1.85984 1.95738 1.85838 1.95882 1.97408 1.93547 1.93559 1.84231 1.92140 1.91628 1.91124 3.14556 3.04324 -0.46215 -2.56697 1.62423 0.19967 -2.94270 1.55552 -1.57431 -0.07428 3.08496 3.13403 -0.02183 1.10783 -1.03259 -3.10100 -0.50630 -2.60655 1.59670 2.76854 0.66829 -1.41165 0.14860 -2.99214 -3.13342 0.00902 -1.77678 1.34610 1.50982 -1.65048 0.59567 2.65981 -1.44874 2.66418 -1.55487 0.61977 -1.48123 0.58291 2.75754 0.02455 -3.13009 -3.11796 0.01058 -0.01485 3.14010 -3.13762 0.01733 -3.13629 0.02603 -0.01377 -3.13464 -3.13487 -0.00475 -0.00789 3.12224 0.00062 -3.12828 3.12104 -0.00787 -0.00508 3.13393 -3.13533 0.00368 0.00881 -3.13017 3.13766 -0.00132 -3.12267 0.01917 0.00139 -3.13996 -0.01191 3.12653 -3.13708 0.00136 -0.00408 -3.13198 3.13727 0.00936 0.00396 -3.13938 3.13150 -0.01185 -0.92389 1.15221 -3.02786 2.23129 -1.97580 0.12732 3.13697 -0.00346 -0.00146 3.14129 -0.00121 3.13920 -3.14106 -0.00065 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 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0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 3.48686 3.35022 3.35703 3.39576 2.56818 2.57236 2.57247 2.55417 2.56639 2.71285 2.78859 2.54400 2.70248 2.19629 2.86967 2.06036 2.06952 2.05779 2.06033 2.62624 2.65876 2.62640 2.64066 2.65955 2.63226 2.04866 2.63604 2.04325 2.63209 2.04722 2.04932 2.63148 2.63859 2.63842 2.04765 2.63199 2.83383 2.60918 2.63177 2.04383 2.04653 2.06602 2.06761 2.05387 1.58728 1.79294 2.06650 2.02311 2.08374 2.16792 1.84820 1.90191 1.90934 1.95013 1.94918 1.90371 1.82464 1.90398 1.89205 1.96432 1.95364 1.92109 1.94502 2.10533 2.23283 2.07561 2.09868 2.10875 2.02896 2.18000 2.07415 2.09778 2.00352 2.18183 2.09746 2.07393 2.11161 2.09158 2.10471 2.08684 2.07972 2.09808 2.10532 2.11459 2.07481 2.09379 2.16972 2.06218 2.05116 2.09385 2.09067 2.09867 2.11846 2.05827 2.10638 2.06225 2.07027 2.15066 2.07887 2.11015 2.09416 2.07336 2.08604 2.12379 1.84665 1.85984 1.95740 1.85836 1.95881 1.97408 1.93546 1.93560 1.84232 1.92140 1.91628 1.91123 3.14555 3.04327 -0.46203 -2.56683 1.62439 0.19972 -2.94269 1.55545 -1.57445 -0.07430 3.08494 3.13409 -0.02180 1.10787 -1.03256 -3.10096 -0.50601 -2.60622 1.59704 2.76869 0.66848 -1.41145 0.14839 -2.99231 -3.13349 0.00899 -1.77658 1.34625 1.50986 -1.65049 0.59542 2.65955 -1.44903 2.66392 -1.55514 0.61946 -1.48151 0.58262 2.75721 0.02453 -3.13003 -3.11802 0.01061 -0.01490 3.14009 -3.13762 0.01736 -3.13627 0.02605 -0.01379 -3.13466 -3.13485 -0.00475 -0.00791 3.12220 0.00063 -3.12828 3.12104 -0.00787 -0.00508 3.13393 -3.13531 0.00370 0.00882 -3.13017 3.13767 -0.00132 -3.12265 0.01920 0.00140 -3.13994 -0.01193 3.12650 -3.13708 0.00135 -0.00407 -3.13199 3.13727 0.00935 0.00395 -3.13939 3.13149 -0.01185 -0.92385 1.15226 -3.02784 2.23132 -1.97575 0.12733 3.13696 -0.00347 -0.00145 3.14130 -0.00120 3.13921 -3.14106 -0.00065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000005 0.000810 0.000215 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.800701e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 5 6 7 7 8 8 8 9 10 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 25 25 26 28 28 28 11 12 15 20 23 27 27 27 14 28 10 12 13 24 11 29 30 31 32 15 14 16 17 24 18 33 19 34 19 35 36 21 23 22 37 25 27 26 26 38 39 40 41 42 1.8452 1.7729 1.7765 1.7969 1.359 1.3612 1.3613 1.3516 1.3581 1.4356 1.4757 1.3462 1.4301 1.1622 1.5185 1.0903 1.0951 1.0889 1.0903 1.3897 1.407 1.3898 1.3974 1.4074 1.3929 1.0841 1.3949 1.0812 1.3928 1.0833 1.0845 1.3925 1.3963 1.3962 1.0836 1.3928 1.4996 1.3807 1.3927 1.0816 1.083 1.0933 1.0941 1.0869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 11 15 14 10 10 12 8 8 8 11 11 29 1 1 1 10 10 31 1 1 8 8 8 14 7 7 13 2 2 12 13 13 18 14 14 19 16 16 19 17 17 18 2 2 21 20 20 22 21 21 25 3 3 20 22 22 26 23 23 25 4 4 4 5 5 6 7 7 7 40 40 41 1 2 7 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 12 20 28 12 13 13 11 29 30 29 30 30 10 31 32 31 32 32 8 15 15 14 16 16 13 17 17 12 24 24 18 33 33 19 34 34 19 35 35 18 36 36 21 23 23 22 37 37 25 27 27 20 26 26 26 38 38 25 39 39 5 6 22 6 22 22 40 41 42 41 42 42 90.9426 102.7281 118.4009 115.9127 119.3934 124.2112 105.892 108.9723 109.3975 111.7368 111.6783 109.0751 104.5421 109.0912 108.4053 112.549 111.9349 110.0713 111.4416 120.628 127.9304 118.9231 120.2462 120.8218 116.2516 124.9038 118.8398 120.1938 114.794 125.0085 120.1757 118.8275 120.986 119.8391 120.5909 119.5668 119.1592 120.2108 120.6259 121.1568 118.8777 119.9653 124.3157 118.1551 117.5219 119.9691 119.7858 120.2451 121.3789 117.9299 120.6865 118.1581 118.6172 123.2245 119.1103 120.9028 119.9868 118.7948 119.5212 121.684 105.8048 106.5608 112.1497 106.4771 112.2321 113.1067 110.894 110.901 105.5563 110.0881 109.795 109.5061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 9 24 15 4 -1 180.2276 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 12 12 12 11 11 20 20 15 15 28 28 14 14 14 12 12 12 13 13 13 10 10 13 13 10 10 12 12 8 8 8 29 29 29 30 30 30 1 1 8 8 8 8 16 16 8 8 14 14 7 7 13 13 13 13 33 33 14 14 34 34 16 16 35 35 2 2 23 23 2 2 21 21 20 20 37 37 21 21 27 27 21 21 21 25 25 25 3 3 20 20 22 22 38 1 1 1 1 1 2 2 2 2 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 11 11 11 12 12 15 15 20 20 14 14 28 28 28 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 22 22 22 22 25 25 25 25 27 27 27 27 27 27 26 26 26 26 26 26 26 10 31 32 8 15 12 24 21 23 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179.9829 -0.0691 179.8628 -179.9695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0519226628 PCM SMD-Coulomb. 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6.565774 3.213591 1.086857 4.826543 6.188420 6.307012 4.622886 6.502073 3.625517 7.108173 5.963481 3.314806 5.940874 7.590708 1.783636 1.781160 0.000000 C19H14F4N2OS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.33971279999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;3;4;5;6;8;9;7;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.372,-2.3194,1.9343;-.9478,-2.442,-.9636;-3.8182,-2.8223,-1.2659;-1.8545,2.3723,1.5534;-1.9991,3.0788,-.4949;-3.7543,3.1014,.7867;1.6202,1.766,.4911;2.2382,-.8222,.9462;1.4334,-.4383,-2.8484;2.708,-1.0894,2.3194;1.4665,-1.4305,3.1246;1.1238,-1.476,.568;3.0528,-.045,.0645;2.7224,1.3049,-.1546;.5602,-1.5405,-.7006;4.1646,-.614,-.5454;3.5206,2.0632,-1.0151;4.9607,.1461,-1.399;4.6276,1.4786,-1.6304;-2.21,-1.1999,-.6587;-1.9466,.0969,-.225;-3.0009,.9829,.0053;-3.5462,-1.5581,-.8479;1.0848,-.9198,-1.8497;-4.3255,.6014,-.1941;-4.5997,-.6933,-.6279;-2.6646,2.3719,.4594;1.2462,3.1398,.308;3.2061,-.1987,2.7032;3.4215,-1.9201,2.3045;1.6823,-2.0855,3.9673;.9461,-.5365,3.4691;4.3855,-1.6589,-.3591;3.2823,3.0982,-1.2177;5.8203,-.3002,-1.8843;5.2322,2.0795,-2.3009;-.9226,.4144,-.0677;-5.1361,1.2947,-.0153;-5.614,-1.0346,-.7941;.9835,3.3367,-.7349;2.0513,3.8092,.6255;.3765,3.2921,.9417; 0.2174866 0.1265054 0.1049780 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= 740 740 740 740 740 MxSgAt= 42 MxSgA2= 42. 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= 716 RedAO= T EigKep= 1.53D-06 NBF= 716 NBsUse= 710 1.00D-06 EigRej= 9.38D-07 NBFU= 710 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= 740 740 740 740 740 MxSgAt= 42 MxSgA2= 42. 1 1.54538364e+00 3.65935541e-01 3.22691516e+00 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 16 16 9 9 9 9 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009019104 0.009392686 0.003100765 0.001839454 0.009958793 -0.007686873 0.005039706 0.013024739 -0.007678976 -0.009059210 0.001615164 0.014552059 -0.009946340 -0.010495373 -0.007840701 0.012245335 -0.008365546 0.004038624 0.008260150 0.003782765 0.006809558 -0.002352944 -0.001920887 0.001425630 -0.002693286 -0.006879432 -0.008326588 -0.004818702 0.001978902 0.005818101 -0.002442841 0.000765089 0.007687675 0.002007530 0.000530593 -0.001975238 -0.002881595 -0.001294058 -0.001324227 -0.006317015 0.000680004 -0.005034995 -0.005144368 -0.005657315 -0.005319538 -0.002096705 0.004554690 -0.000799614 -0.000022930 -0.005942144 -0.000037805 -0.003687254 0.001440941 -0.002721125 -0.002866522 -0.003444721 -0.002015843 0.000367521 -0.000460147 0.000150403 -0.005336793 -0.003494980 0.002280233 -0.000317507 0.001752259 -0.000615498 0.000211980 -0.008259643 0.004993176 0.002871182 0.006115515 0.006641361 0.005222056 -0.003259488 0.001144125 0.005197120 0.001093701 -0.001126270 0.004763489 0.012338510 -0.007264915 0.004095532 -0.010719212 0.003092379 -0.000584988 -0.001314926 0.000101736 -0.000897959 0.001065461 -0.001174602 -0.000064586 0.001076894 0.000308664 0.000717412 -0.001268520 -0.000019313 0.000569864 0.001057636 0.000310858 0.000758098 0.000376546 0.000355884 -0.000995251 0.000459537 -0.000996009 -0.000810963 -0.001034151 -0.000851182 0.000239014 -0.000858525 0.000291537 -0.000533845 -0.001871624 0.000994911 0.000303930 0.001090458 -0.000746454 0.000419238 0.000751320 -0.001849903 -0.002029445 0.000422127 0.000609462 0.001753333 0.001216363 0.000698531 0.014552059 0.004694743 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2113.38324881494 -2113.38325532975 -0.000006514809 -2113.38325532762 0.000000002127 -2113.38325538710 -0.000000059481 -2113.38325540141 -0.000000014305 -2113.38325540359 -0.000000002189 -2113.38325540375 -0.000000000151 -2113.38325540359 0.000000000152 -2113.38325540374 -0.000000000148 -2113.38325540380 -0.000000000059 -2113.38325540 10 2.107286813557e+03 -1.116012320067e+04 3.849647008268e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245600020 LenY= 4245045740 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) PT300551.200S Tue Feb 7 09:49:21 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S S F F F F O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.345275 -0.212349 -0.165988 -0.079808 -0.072573 -0.157568 -0.124622 0.683989 -0.341078 -0.021766 -0.619815 0.351705 -0.128468 -0.047918 1.007685 -0.082425 -0.172972 -0.410763 -0.277188 -0.022865 -0.363479 0.195578 -0.097324 -0.821532 -0.553710 -0.073822 0.566161 -0.306237 0.211601 0.200247 0.243238 0.253276 0.162818 0.168063 0.158537 0.161871 0.243988 0.174700 0.176471 0.185246 0.169743 0.184629 -0.00000 -88.87809 -88.87635 -24.72432 -24.71998 -24.71850 -24.70758 -19.16503 -14.37511 -14.30458 -10.43902 -10.28302 -10.27969 -10.24850 -10.22984 -10.22503 -10.22208 -10.22201 -10.21669 -10.21472 -10.21403 -10.21350 -10.20340 -10.20055 -10.19684 -10.18607 -10.18386 -10.17982 -10.17564 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2.27408 2.28566 2.30710 2.31924 2.32278 2.33309 2.33899 2.38298 2.38867 2.42781 2.44062 2.44388 2.47403 2.48113 2.49936 2.51380 2.52833 2.53209 2.54526 2.57385 2.57907 2.59460 2.60697 2.61294 2.62052 2.63384 2.66166 2.67612 2.68893 2.69516 2.70480 2.71125 2.71445 2.72466 2.72697 2.73497 2.74134 2.75095 2.75582 2.75764 2.76329 2.79120 2.79468 2.80694 2.81161 2.81740 2.82975 2.83923 2.84796 2.85421 2.85836 2.87678 2.87814 2.88093 2.89603 2.90672 2.91117 2.92288 2.94466 2.95748 2.96100 2.98468 2.99983 3.00592 3.03046 3.03980 3.06620 3.07391 3.07790 3.10504 3.12585 3.12968 3.13851 3.15236 3.16095 3.17680 3.19226 3.20269 3.21542 3.24582 3.26434 3.26702 3.32493 3.33510 3.35986 3.37954 3.39779 3.42266 3.43769 3.51250 3.52992 3.54859 3.55526 3.58035 3.60229 3.65154 3.66989 3.67979 3.70725 3.72305 3.74240 3.74547 3.76209 3.76795 3.77263 3.78148 3.78713 3.80264 3.82046 3.85862 3.86966 3.89309 3.90020 3.93125 3.94248 3.96186 3.97644 4.02120 4.03309 4.03749 4.04122 4.09003 4.09843 4.10037 4.13225 4.13854 4.15370 4.16084 4.16947 4.20054 4.21279 4.22841 4.24881 4.69199 4.70122 4.83797 4.85051 4.85246 4.87968 4.90271 4.94068 5.05551 5.09667 5.48782 5.80351 6.30263 6.32472 6.35382 6.37997 6.39754 6.41171 6.46154 6.48116 6.50017 6.70956 6.73008 6.75764 7.99481 8.07249 17.34804 17.40425 17.48312 17.52916 17.56562 17.59653 23.47234 23.59048 23.64005 23.66941 23.84893 23.89142 23.89639 23.94321 23.94843 23.95452 23.97035 24.00711 24.04004 24.05989 24.07723 24.09226 24.16673 24.19013 24.48831 35.59459 35.89733 49.98649 66.74739 66.77128 66.79173 66.82766 189.17567 189.26548 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S S F F F F O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.353185 -0.229321 -0.178867 -0.090896 -0.076629 -0.153052 -0.136827 0.707735 -0.343577 0.007750 -0.639688 0.398207 -0.145005 -0.058933 0.943026 -0.069376 -0.170905 -0.408109 -0.301873 0.081894 -0.323722 0.203875 -0.136871 -0.865666 -0.505868 -0.064785 0.475608 -0.298448 0.212702 0.202642 0.244229 0.257827 0.165168 0.170654 0.161129 0.164421 0.251419 0.178478 0.180362 0.186675 0.171403 0.186397 -0.00000 1.33108302e+00 8.12359273e-01 3.30795976e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3833 2.0648 8.4080 9.2954 -144.4894 -175.7540 -180.5940 -1.5680 12.9255 -12.5033 22.4564 -8.8082 -13.6482 -1.5680 12.9255 -12.5033 -80.6786 97.7689 140.0268 56.9635 8.8382 -0.6113 2.4562 5.1976 14.4561 -15.0041 -7247.0110 -3727.6085 -2124.2530 -142.5960 -61.0119 0.9388 -10.5370 198.0309 -81.4938 -1997.8568 -1667.5542 -944.8495 -99.5296 -22.8214 -35.4643 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2113.3832554 1.604E-9 4.534E-6 16.852058,-1.8662245,-14.9858335,-4.1910921,-8.2319807,7.1460031 C01 [X(C19H14F4N2O1S2)] 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;3;4;5;6;8;9;7;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4403,2.8243,1.2184;.9175,2.1425,-1.5827;3.7998,2.371,-1.9231;1.6771,-1.8421,2.1429;1.8297,-3.0726,.3602;3.568,-2.7872,1.6332;-1.7687,-1.4722,.8943;-2.3297,1.1553,.6314;-1.488,-.2437,-2.9081;-2.8097,1.7887,1.8748;-1.5703,2.3076,2.5824;-1.1954,1.662,.113;-3.152,.1873,-.0259;-2.8515,-1.1784,.129;-.6148,1.3742,-1.1164;-4.2421,.5949,-.7855;-3.6572,-2.1228,-.5125;-5.0458,-.3495,-1.4199;-4.7422,-1.7018,-1.2815;2.1456,1.0019,-.9347;1.8458,-.1265,-.1758;2.8755,-.9396,.3016;3.4923,1.2699,-1.1882;-1.1401,.4799,-2.0678;4.2112,-.6518,.0319;4.5219,.4744,-.7263;2.5002,-2.15,1.1034;-1.4257,-2.8523,1.0909;-3.3338,1.0429,2.4731;-3.5027,2.5994,1.626;-1.7806,3.1679,3.216;-1.0759,1.5278,3.1623;-4.4401,1.6558,-.8886;-3.4414,-3.1789,-.4274;-5.8884,-.0319,-2.0223;-5.3527,-2.4476,-1.7785;.8126,-.3699,.0418;5.0027,-1.2881,.4039;5.546,.7386,-.959;-1.1551,-3.3256,.1433;-2.2506,-3.3964,1.5607;-.5677,-2.8472,1.7581; Gaussian 16 GINC-BELVIS8 APULGAR Optimization flutianil CONF10 octanol EM64L-G16RevC.01 120 C1[X(C19H14F4N2OS2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.33971279999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;3;4;5;6;8;9;7;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4403,2.8243,1.2184;.9175,2.1425,-1.5827;3.7998,2.371,-1.9231;1.6771,-1.8421,2.1429;1.8297,-3.0726,.3602;3.568,-2.7872,1.6332;-1.7687,-1.4722,.8943;-2.3297,1.1553,.6314;-1.488,-.2437,-2.9081;-2.8097,1.7887,1.8748;-1.5703,2.3076,2.5824;-1.1954,1.662,.113;-3.152,.1873,-.0259;-2.8515,-1.1784,.129;-.6148,1.3742,-1.1164;-4.2421,.5949,-.7855;-3.6572,-2.1228,-.5125;-5.0458,-.3495,-1.4199;-4.7422,-1.7018,-1.2815;2.1456,1.0019,-.9347;1.8458,-.1265,-.1758;2.8755,-.9396,.3016;3.4923,1.2699,-1.1882;-1.1401,.4799,-2.0678;4.2112,-.6518,.0319;4.5219,.4744,-.7263;2.5002,-2.15,1.1034;-1.4257,-2.8523,1.0909;-3.3338,1.0429,2.4731;-3.5027,2.5994,1.626;-1.7806,3.1679,3.216;-1.0759,1.5278,3.1623;-4.4401,1.6558,-.8886;-3.4414,-3.1789,-.4274;-5.8884,-.0319,-2.0223;-5.3527,-2.4476,-1.7785;.8126,-.3699,.0418;5.0027,-1.2881,.4039;5.546,.7386,-.959;-1.1551,-3.3256,.1433;-2.2506,-3.3964,1.5607;-.5677,-2.8472,1.7581; Optimization flutianil CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 32 19 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flutianil/gaussian/octanol/CONF10/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 5 6 7 7 8 8 8 9 10 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 25 25 26 28 28 28 11 12 15 20 23 27 27 27 14 28 10 12 13 24 11 29 30 31 32 15 14 16 17 24 18 33 19 34 19 35 36 21 23 22 37 25 27 26 26 38 39 40 41 42 1.8452 1.7729 1.7765 1.7969 1.359 1.3612 1.3613 1.3516 1.3581 1.4356 1.4757 1.3462 1.4301 1.1622 1.5185 1.0903 1.0951 1.0889 1.0903 1.3897 1.407 1.3898 1.3974 1.4074 1.3929 1.0841 1.3949 1.0812 1.3928 1.0833 1.0845 1.3925 1.3963 1.3962 1.0836 1.3928 1.4996 1.3807 1.3927 1.0816 1.083 1.0933 1.0941 1.0869 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 11 15 14 10 10 12 8 8 8 11 11 29 1 1 1 10 10 31 1 1 8 8 8 14 7 7 13 2 2 12 13 13 18 14 14 19 16 16 19 17 17 18 2 2 21 20 20 22 21 21 25 3 3 20 22 22 26 23 23 25 4 4 4 5 5 6 7 7 7 40 40 41 1 2 7 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 12 20 28 12 13 13 11 29 30 29 30 30 10 31 32 31 32 32 8 15 15 14 16 16 13 17 17 12 24 24 18 33 33 19 34 34 19 35 35 18 36 36 21 23 23 22 37 37 25 27 27 20 26 26 26 38 38 25 39 39 5 6 22 6 22 22 40 41 42 41 42 42 90.9426 102.7281 118.4009 115.9127 119.3934 124.2112 105.892 108.9723 109.3975 111.7368 111.6783 109.0751 104.5421 109.0912 108.4053 112.549 111.9349 110.0713 111.4416 120.628 127.9304 118.9231 120.2462 120.8218 116.2516 124.9038 118.8398 120.1938 114.794 125.0085 120.1757 118.8275 120.986 119.8391 120.5909 119.5668 119.1592 120.2108 120.6259 121.1568 118.8777 119.9653 124.3157 118.1551 117.5219 119.9691 119.7858 120.2451 121.3789 117.9299 120.6865 118.1581 118.6172 123.2245 119.1103 120.9028 119.9868 118.7948 119.5212 121.684 105.8048 106.5608 112.1497 106.4771 112.2321 113.1067 110.894 110.901 105.5563 110.0881 109.795 109.5061 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A73 A74 9 9 24 24 15 15 4 4 -1 -2 180.2276 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.3649 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 12 12 12 11 11 20 20 15 15 28 28 14 14 14 12 12 12 13 13 13 10 10 13 13 10 10 12 12 8 8 8 29 29 29 30 30 30 1 1 8 8 8 8 16 16 8 8 14 14 7 7 13 13 13 13 33 33 14 14 34 34 16 16 35 35 2 2 23 23 2 2 21 21 20 20 37 37 21 21 27 27 21 21 21 25 25 25 3 3 20 20 22 22 38 38 1 1 1 1 1 2 2 2 2 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 11 11 11 12 12 15 15 20 20 14 14 28 28 28 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 22 22 22 22 25 25 25 25 27 27 27 27 27 27 26 26 26 26 26 26 26 26 10 31 32 8 15 12 24 21 23 13 17 40 41 42 11 29 30 11 29 30 1 15 1 15 14 16 14 16 1 31 32 1 31 32 1 31 32 2 24 2 24 7 17 7 17 18 33 18 33 19 34 19 34 19 35 19 35 18 36 18 36 17 36 17 36 22 37 22 37 3 26 3 26 25 27 25 27 26 38 26 38 4 5 6 4 5 6 25 39 25 39 23 39 23 39 -26.479 -147.0764 93.0615 11.4403 -168.6044 89.1245 -90.2011 -4.2557 176.7551 179.5667 -1.2509 63.474 -59.1631 -177.674 -29.0091 -149.3443 91.484 158.6255 38.2903 -80.8814 8.5143 -171.437 -179.5319 0.5168 -101.8019 77.1259 86.5065 -94.5657 34.1292 152.3958 -83.0068 152.646 -89.0874 35.51 -84.8685 33.3981 157.9955 1.4065 -179.341 -178.6462 0.6064 -0.8509 179.9145 -179.7724 0.993 -179.6962 1.4913 -0.789 -179.6015 -179.615 -0.272 -0.4521 178.891 0.0357 -179.2374 178.8223 -0.4508 -0.2913 179.5609 -179.6412 0.211 0.5048 -179.3458 179.7748 -0.0758 -178.9156 1.0984 0.0795 -179.9065 -0.6826 179.1368 -179.7412 0.0782 -0.2336 -179.4494 179.7523 0.5364 0.2271 -179.8735 179.4215 -0.6791 -52.9348 66.0165 -173.4834 127.8437 -113.205 7.295 179.7351 -0.1984 -0.0836 179.9829 -0.0691 179.8628 -179.9695 -0.0375 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00294 0.00358 0.00428 0.00501 0.00737 0.01263 0.01446 0.01467 0.01518 0.01646 0.01745 0.01754 0.01815 0.01907 0.01931 0.01972 0.02116 0.02226 0.02282 0.02406 0.02518 0.02688 0.02783 0.02872 0.02924 0.03218 0.03269 0.03932 0.04245 0.04335 0.05189 0.06571 0.06897 0.07436 0.08407 0.08466 0.08533 0.08625 0.09663 0.10241 0.10737 0.10868 0.11334 0.11503 0.11885 0.11956 0.12106 0.12247 0.12299 0.12685 0.12808 0.13610 0.15396 0.15716 0.16799 0.17612 0.18053 0.18365 0.18511 0.18625 0.18815 0.19031 0.19123 0.19331 0.19916 0.20788 0.21195 0.21780 0.22361 0.22697 0.23195 0.23673 0.24051 0.24417 0.25358 0.26125 0.27663 0.28472 0.30579 0.31089 0.31175 0.32229 0.32832 0.32940 0.33136 0.33244 0.33866 0.34433 0.34541 0.34746 0.34889 0.35150 0.35536 0.35657 0.35916 0.35948 0.36053 0.36220 0.36453 0.36571 0.38257 0.39552 0.39821 0.40995 0.41485 0.43240 0.44401 0.45599 0.46043 0.46650 0.46863 0.47300 0.49839 0.49977 0.51255 0.54468 0.67503 1.16072 1.25669 Angle between quadratic step and forces= 80.84 degrees. 1 2 0.00031196 0.00000006 0.00000003 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 3.48689 3.35023 3.35702 3.39574 2.56819 2.57237 2.57246 2.55415 2.56638 2.71286 2.78859 2.54402 2.70247 2.19629 2.86964 2.06035 2.06952 2.05779 2.06034 2.62623 2.65877 2.62640 2.64066 2.65954 2.63226 2.04866 2.63604 2.04324 2.63209 2.04722 2.04932 2.63149 2.63858 2.63841 2.04765 2.63199 2.83384 2.60919 2.63177 2.04383 2.04652 2.06602 2.06761 2.05386 1.58725 1.79294 2.06649 2.02306 2.08381 2.16790 1.84816 1.90193 1.90935 1.95017 1.94915 1.90372 1.82460 1.90400 1.89203 1.96435 1.95363 1.92111 1.94502 2.10536 2.23281 2.07560 2.09869 2.10874 2.02897 2.17998 2.07415 2.09778 2.00353 2.18181 2.09746 2.07393 2.11160 2.09159 2.10471 2.08683 2.07972 2.09807 2.10532 2.11458 2.07481 2.09379 2.16972 2.06220 2.05114 2.09386 2.09066 2.09867 2.11846 2.05826 2.10638 2.06225 2.07026 2.15067 2.07887 2.11015 2.09416 2.07336 2.08604 2.12379 1.84664 1.85984 1.95738 1.85838 1.95882 1.97408 1.93547 1.93559 1.84231 1.92140 1.91628 1.91124 3.14556 3.04324 -0.46215 -2.56697 1.62423 0.19967 -2.94270 1.55552 -1.57431 -0.07428 3.08496 3.13403 -0.02183 1.10783 -1.03259 -3.10100 -0.50630 -2.60655 1.59670 2.76854 0.66829 -1.41165 0.14860 -2.99214 -3.13342 0.00902 -1.77678 1.34610 1.50982 -1.65048 0.59567 2.65981 -1.44874 2.66418 -1.55487 0.61977 -1.48123 0.58291 2.75754 0.02455 -3.13009 -3.11796 0.01058 -0.01485 3.14010 -3.13762 0.01733 -3.13629 0.02603 -0.01377 -3.13464 -3.13487 -0.00475 -0.00789 3.12224 0.00062 -3.12828 3.12104 -0.00787 -0.00508 3.13393 -3.13533 0.00368 0.00881 -3.13017 3.13766 -0.00132 -3.12267 0.01917 0.00139 -3.13996 -0.01191 3.12653 -3.13708 0.00136 -0.00408 -3.13198 3.13727 0.00936 0.00396 -3.13938 3.13150 -0.01185 -0.92389 1.15221 -3.02786 2.23129 -1.97580 0.12732 3.13697 -0.00346 -0.00146 3.14129 -0.00121 3.13920 -3.14106 -0.00065 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 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 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00005 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00024 0.00026 0.00021 0.00024 0.00027 0.00022 -0.00002 -0.00003 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 3.48686 3.35023 3.35702 3.39575 2.56820 2.57235 2.57248 2.55417 2.56640 2.71289 2.78860 2.54397 2.70248 2.19629 2.86969 2.06036 2.06951 2.05779 2.06033 2.62627 2.65876 2.62641 2.64066 2.65954 2.63226 2.04866 2.63604 2.04324 2.63210 2.04722 2.04933 2.63149 2.63858 2.63843 2.04765 2.63200 2.83383 2.60919 2.63177 2.04383 2.04652 2.06602 2.06761 2.05387 1.58727 1.79295 2.06650 2.02316 2.08375 2.16793 1.84822 1.90191 1.90933 1.95011 1.94919 1.90372 1.82465 1.90398 1.89205 1.96433 1.95362 1.92109 1.94502 2.10535 2.23281 2.07561 2.09868 2.10874 2.02894 2.18001 2.07415 2.09778 2.00352 2.18181 2.09745 2.07394 2.11161 2.09158 2.10472 2.08683 2.07972 2.09808 2.10531 2.11459 2.07481 2.09379 2.16971 2.06219 2.05116 2.09385 2.09065 2.09868 2.11845 2.05828 2.10638 2.06226 2.07026 2.15067 2.07889 2.11014 2.09416 2.07335 2.08604 2.12379 1.84666 1.85985 1.95740 1.85835 1.95881 1.97408 1.93544 1.93558 1.84230 1.92142 1.91630 1.91124 3.14551 3.04327 -0.46206 -2.56687 1.62434 0.19991 -2.94256 1.55565 -1.57431 -0.07450 3.08475 3.13391 -0.02200 1.10798 -1.03245 -3.10085 -0.50573 -2.60593 1.59734 2.76844 0.66825 -1.41168 0.14809 -2.99255 -3.13323 0.00931 -1.77618 1.34668 1.50969 -1.65064 0.59531 2.65945 -1.44914 2.66380 -1.55524 0.61935 -1.48163 0.58251 2.75710 0.02437 -3.13012 -3.11825 0.01044 -0.01489 3.14011 -3.13763 0.01737 -3.13628 0.02604 -0.01379 -3.13465 -3.13485 -0.00476 -0.00792 3.12217 0.00062 -3.12830 3.12103 -0.00789 -0.00508 3.13393 -3.13529 0.00373 0.00882 -3.13016 3.13768 -0.00130 -3.12264 0.01922 0.00140 -3.13993 -0.01192 3.12649 -3.13707 0.00135 -0.00407 -3.13197 3.13726 0.00935 0.00395 -3.13939 3.13148 -0.01186 -0.92365 1.15247 -3.02764 2.23153 -1.97553 0.12754 3.13695 -0.00349 -0.00145 3.14130 -0.00120 3.13921 -3.14106 -0.00065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000005 0.001265 0.000312 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.374800e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 4 5 6 7 7 8 8 8 9 10 10 10 11 11 12 13 13 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 25 25 26 28 28 28 11 12 15 20 23 27 27 27 14 28 10 12 13 24 11 29 30 31 32 15 14 16 17 24 18 33 19 34 19 35 36 21 23 22 37 25 27 26 26 38 39 40 41 42 1.8452 1.7729 1.7765 1.7969 1.359 1.3612 1.3613 1.3516 1.3581 1.4356 1.4757 1.3462 1.4301 1.1622 1.5185 1.0903 1.0951 1.0889 1.0903 1.3897 1.407 1.3898 1.3974 1.4074 1.3929 1.0841 1.3949 1.0812 1.3928 1.0833 1.0845 1.3925 1.3963 1.3962 1.0836 1.3928 1.4996 1.3807 1.3927 1.0816 1.083 1.0933 1.0941 1.0869 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 11 15 14 10 10 12 8 8 8 11 11 29 1 1 1 10 10 31 1 1 8 8 8 14 7 7 13 2 2 12 13 13 18 14 14 19 16 16 19 17 17 18 2 2 21 20 20 22 21 21 25 3 3 20 22 22 26 23 23 25 4 4 4 5 5 6 7 7 7 40 40 41 1 2 7 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 12 20 28 12 13 13 11 29 30 29 30 30 10 31 32 31 32 32 8 15 15 14 16 16 13 17 17 12 24 24 18 33 33 19 34 34 19 35 35 18 36 36 21 23 23 22 37 37 25 27 27 20 26 26 26 38 38 25 39 39 5 6 22 6 22 22 40 41 42 41 42 42 90.9426 102.7281 118.4009 115.9127 119.3934 124.2112 105.892 108.9723 109.3975 111.7368 111.6783 109.0751 104.5421 109.0912 108.4053 112.549 111.9349 110.0713 111.4416 120.628 127.9304 118.9231 120.2462 120.8218 116.2516 124.9038 118.8398 120.1938 114.794 125.0085 120.1757 118.8275 120.986 119.8391 120.5909 119.5668 119.1592 120.2108 120.6259 121.1568 118.8777 119.9653 124.3157 118.1551 117.5219 119.9691 119.7858 120.2451 121.3789 117.9299 120.6865 118.1581 118.6172 123.2245 119.1103 120.9028 119.9868 118.7948 119.5212 121.684 105.8048 106.5608 112.1497 106.4771 112.2321 113.1067 110.894 110.901 105.5563 110.0881 109.795 109.5061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A73 9 24 15 4 -1 180.2276 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 12 12 12 11 11 20 20 15 15 28 28 14 14 14 12 12 12 13 13 13 10 10 13 13 10 10 12 12 8 8 8 29 29 29 30 30 30 1 1 8 8 8 8 16 16 8 8 14 14 7 7 13 13 13 13 33 33 14 14 34 34 16 16 35 35 2 2 23 23 2 2 21 21 20 20 37 37 21 21 27 27 21 21 21 25 25 25 3 3 20 20 22 22 38 1 1 1 1 1 2 2 2 2 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 11 11 11 12 12 15 15 20 20 14 14 28 28 28 10 10 10 10 10 10 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 11 15 15 15 15 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 21 21 21 21 23 23 23 23 22 22 22 22 25 25 25 25 27 27 27 27 27 27 26 26 26 26 26 26 26 10 31 32 8 15 12 24 21 23 13 17 40 41 42 11 29 30 11 29 30 1 15 1 15 14 16 14 16 1 31 32 1 31 32 1 31 32 2 24 2 24 7 17 7 17 18 33 18 33 19 34 19 34 19 35 19 35 18 36 18 36 17 36 17 36 22 37 22 37 3 26 3 26 25 27 25 27 26 38 26 38 4 5 6 4 5 6 25 39 25 39 23 39 23 -26.479 -147.0764 93.0615 11.4403 -168.6044 89.1245 -90.2011 -4.2557 176.7551 179.5667 -1.2509 63.474 -59.1631 -177.674 -29.0091 -149.3443 91.484 158.6255 38.2903 -80.8814 8.5143 -171.437 -179.5319 0.5168 -101.8019 77.1259 86.5065 -94.5657 34.1292 152.3958 -83.0068 152.646 -89.0874 35.51 -84.8685 33.3981 157.9955 1.4065 -179.341 -178.6462 0.6064 -0.8509 179.9145 -179.7724 0.993 -179.6962 1.4913 -0.789 -179.6015 -179.615 -0.272 -0.4521 178.891 0.0357 -179.2374 178.8223 -0.4508 -0.2913 179.5609 -179.6412 0.211 0.5048 -179.3458 179.7748 -0.0758 -178.9156 1.0984 0.0795 -179.9065 -0.6826 179.1368 -179.7412 0.0782 -0.2336 -179.4494 179.7523 0.5364 0.2271 -179.8735 179.4215 -0.6791 -52.9348 66.0165 -173.4834 127.8437 -113.205 7.295 179.7351 -0.1984 -0.0836 179.9829 -0.0691 179.8628 -179.9695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 744 A 716 A 716 1148 744 109 109 3089.8571045194 42 42 42 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 -0.0526238369 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.186616 0.000000 5.296449 2.911287 0.000000 5.207082 5.507672 6.228015 0.000000 6.376799 5.639574 6.223116 2.171513 0.000000 6.908555 6.455224 6.269619 2.174541 2.173396 0.000000 4.508919 5.139820 7.329124 3.683670 3.974347 5.545811 0.000000 2.588502 4.052356 6.750883 5.227190 5.937168 7.164526 2.699566 0.000000 5.247721 3.638300 5.980595 6.171331 5.449035 7.256482 4.005780 3.897950 0.000000 2.667919 5.096256 7.645168 5.778053 6.888457 7.853200 3.560705 1.475660 5.362262 0.000000 1.845183 4.854363 7.010120 5.287618 6.741315 7.297996 4.144398 2.389719 6.054881 1.518546 0.000000 1.772866 2.751448 5.440555 4.964900 5.623964 6.693014 3.280639 1.346240 3.583915 2.392952 2.579802 0.000000 3.981905 4.775692 7.529593 5.669397 5.966048 7.533849 2.348232 1.430087 3.355853 2.508829 3.714882 2.454063 0.000000 4.798226 5.306994 7.813389 5.000426 5.055237 6.786830 1.358072 2.443543 3.457890 3.442861 4.451149 3.288037 1.406959 0.000000 2.754068 1.776461 4.597076 5.120612 5.284916 6.509541 3.671035 2.458429 2.567100 3.733226 3.932656 1.389742 3.005841 3.615201 0.000000 4.841526 5.445419 8.313909 7.039314 7.185479 8.848034 3.634913 2.445226 3.576851 3.248755 4.627612 3.350973 1.389831 2.432073 3.724805 0.000000 6.149746 6.345569 8.819874 5.965283 5.636487 7.566317 2.443112 3.717123 3.738324 4.660241 5.793308 4.558182 2.414311 1.397378 4.674360 2.793354 0.000000 6.184254 6.465090 9.268120 7.753624 7.606376 9.458424 4.165975 3.721501 3.857907 4.519677 5.929403 4.606731 2.412073 2.810927 4.764081 1.392930 2.428229 0.000000 6.726215 6.848443 9.484918 7.276900 6.911172 8.873165 3.691661 4.200273 3.919326 5.087294 6.408263 5.083287 2.770218 2.416247 5.150110 2.402265 1.394930 1.392842 0.000000 3.826691 1.796950 2.363792 4.216609 4.287026 4.793265 4.978810 4.743921 4.318440 5.750425 5.280430 3.563037 5.436340 5.554859 2.791323 6.402424 6.604129 7.333319 7.407527 0.000000 3.984609 2.826569 3.620531 2.889330 2.994559 3.649409 4.002625 4.441808 4.312035 5.435686 5.020193 3.539872 5.009876 4.823310 3.031748 6.160791 5.863601 7.006546 6.863360 1.392522 0.000000 5.099229 4.109004 4.094338 2.375088 2.376271 2.380439 4.712065 5.620648 5.461359 6.499241 5.959180 4.834845 6.140643 5.734556 4.421170 7.361870 6.688677 8.127622 7.817647 2.414718 1.396188 0.000000 4.865442 2.747081 1.359029 4.906705 4.900935 4.942327 6.287609 6.100798 5.481991 7.026091 6.397192 4.880624 6.831464 6.926241 4.109039 7.774238 7.942401 8.693348 8.754735 1.396278 2.384457 2.735319 0.000000 4.096963 2.689499 5.291467 5.572963 5.228310 6.821856 3.602734 3.026072 1.162226 4.477118 5.014958 2.481178 2.881414 3.241113 1.407370 3.358579 3.940621 4.044975 4.283993 3.514559 3.586493 4.873782 4.780857 0.000000 5.926841 4.611244 3.623268 3.506459 3.411733 2.745594 6.097279 6.812422 6.425838 7.658056 6.977783 5.881430 7.411093 7.083015 5.358538 8.583816 8.023241 9.375043 9.109935 2.817074 2.431930 1.392788 2.387119 5.858834 0.000000 5.824701 4.062984 2.356017 4.657403 4.583608 4.137071 6.781412 7.017972 6.433892 7.889596 7.171022 5.899308 7.711126 7.604636 5.229518 8.765075 8.584205 9.628106 9.532409 2.443078 2.797416 2.401393 1.380722 5.818752 1.392671 0.000000 5.779652 5.305323 5.593569 1.361239 1.361288 1.351600 4.327510 5.871690 5.969303 6.656155 6.215112 5.400938 6.219831 5.525828 5.201113 7.520818 6.366007 8.157934 7.638162 3.770238 2.481835 1.499601 4.234576 5.497731 2.514057 3.784504 0.000000 5.762954 6.130837 7.979512 3.428492 3.343723 5.023517 1.435586 4.133896 4.775010 4.905981 5.373066 4.624752 3.669663 2.399980 4.836629 4.830776 2.842992 5.066874 4.236865 5.631385 4.442704 4.773012 6.809809 4.600242 6.143224 7.052890 3.988309 0.000000 3.622187 5.977634 8.483982 5.791489 6.932825 7.937908 3.356790 2.100585 5.832632 1.090293 2.172796 3.244414 2.647646 3.265220 4.515221 3.412391 4.363581 4.475008 4.859472 6.452777 5.933996 6.870295 7.749285 5.074321 8.109181 8.501246 6.790227 4.552356 0.000000 3.097656 5.481144 8.122491 6.842816 7.887241 8.888789 4.485512 2.109590 5.718402 1.095145 2.175765 2.914063 2.944427 4.115407 4.166774 3.221799 5.186170 4.511616 5.337596 6.404090 6.267641 7.413493 7.656164 4.870123 8.521503 8.628059 7.672388 5.858382 1.780033 0.000000 2.429987 5.599852 7.627949 6.181232 7.754635 8.159457 5.188568 3.321434 7.016323 2.181736 1.088933 3.498369 4.612395 5.437525 4.831789 5.356430 6.739104 6.672730 7.260340 6.110192 5.958843 6.858912 7.127549 5.962676 7.786554 7.906839 7.146290 6.394126 2.734924 2.411819 0.000000 2.421528 5.183302 7.095386 4.469309 6.120352 6.521038 3.824146 2.848866 6.337019 2.175234 1.090285 3.054577 4.033790 4.435896 4.306249 5.145923 5.787469 6.346746 6.604511 5.238328 4.734553 5.466766 6.313594 5.334403 6.519514 6.896846 5.527639 4.857825 2.409993 3.065564 1.785889 0.000000 4.669419 5.424202 8.335249 7.671049 7.951585 9.498915 4.483232 2.648517 4.049784 3.211308 4.550652 3.395798 2.135398 3.404695 3.842329 1.084106 3.877164 2.161113 3.393964 6.618174 6.572417 7.853014 7.947334 3.696310 9.000937 9.040943 8.162139 5.773015 3.591770 2.844719 5.119275 5.267251 0.000000 6.910471 6.975124 9.245157 5.881542 5.330720 7.316532 2.730858 4.598075 4.311021 5.511477 6.531585 5.363889 3.402418 2.158599 5.403220 3.874409 1.081238 3.400679 2.145545 6.996519 6.110269 6.741575 8.273241 4.623140 8.072196 8.766419 6.221362 2.544603 5.123333 6.132580 7.504316 6.374555 4.958256 0.000000 6.952832 7.158286 9.982168 8.823924 8.630831 10.506076 5.249040 4.595165 4.493616 5.289623 6.732146 5.427074 3.394329 3.894254 5.532421 2.152326 3.410210 1.083341 2.156622 8.172877 7.952101 9.112038 9.507177 4.775972 10.325000 10.502830 9.199205 6.128770 5.281062 5.091637 7.385908 7.243770 2.496198 4.293583 0.000000 7.804329 7.773272 10.344487 8.072318 7.520134 9.556925 4.576066 5.284646 4.590141 6.144935 7.479054 6.144172 3.854604 3.392008 6.123094 3.387699 2.140795 2.150568 1.084456 8.296767 7.731465 8.619992 9.612625 5.138121 9.898085 10.351507 8.370383 4.880435 5.859721 6.362806 8.321011 7.648981 4.296856 2.452203 2.486399 0.000000 3.627340 2.993714 4.505153 2.707300 2.905247 3.996047 2.933448 3.542361 3.743039 4.597933 4.393464 2.857580 4.004126 3.753260 2.533947 5.212077 4.833099 6.038013 5.863473 2.147639 1.083568 2.155811 3.373786 2.997549 3.410310 3.880936 2.672839 3.503276 5.010012 5.472529 5.414501 4.111674 5.706101 5.119278 7.019787 6.755847 0.000000 6.870339 5.692508 4.500092 3.793502 3.640580 2.411809 6.791632 7.732164 7.361321 8.524316 7.802552 6.870483 8.298199 7.859755 6.399663 9.509324 8.748121 10.255672 9.898160 3.898622 3.413401 2.157985 3.370419 6.853369 1.081550 2.148238 2.737578 6.651534 8.900125 9.431226 8.589373 7.244857 9.975093 8.693018 11.228495 10.646202 4.304760 0.000000 6.702766 4.876813 2.577485 5.590243 5.484229 4.802486 7.863097 8.045550 7.364899 8.885482 8.102232 6.888263 8.765284 8.682029 6.195565 9.790775 9.648131 10.657533 10.578591 3.410720 3.879882 3.396693 2.133734 6.782387 2.167189 1.082974 4.677042 8.105695 9.524876 9.592952 8.775625 7.839539 10.028365 9.818539 11.509548 11.384505 4.963449 2.502091 0.000000 6.284029 6.097163 7.827636 3.770999 3.003364 4.981707 2.091816 4.657979 4.349724 5.647324 6.152632 4.987897 4.044381 2.736521 4.895605 5.075749 2.852598 5.141844 4.187381 5.548366 4.397937 4.686521 6.670061 4.401241 5.996614 6.886540 3.957944 1.093290 5.409169 6.543335 7.211024 5.716357 6.055617 2.361042 6.159737 4.699402 3.552213 6.491321 7.914430 0.000000 6.487853 7.113188 9.055728 4.263956 4.265551 5.850839 2.092549 4.646265 5.521876 5.224613 5.834571 5.366277 4.021546 2.707436 5.709741 5.040002 2.810490 5.097159 4.142232 6.700650 5.521619 5.822157 7.893738 5.424432 7.185078 8.128946 4.932840 1.094135 4.659789 6.125459 6.786116 5.309719 6.026428 2.327655 6.114834 4.655501 4.566155 7.641509 9.177936 1.792798 0.000000 5.698599 6.185798 7.736631 2.489483 2.784365 4.138065 2.019667 4.515963 5.422012 5.150885 5.315698 4.840782 4.366820 3.264074 5.107352 5.640853 3.901933 6.032511 5.289337 5.424855 4.119154 4.197127 6.489583 5.102362 5.535182 6.565774 3.213591 1.086857 4.826543 6.188420 6.307012 4.622886 6.502073 3.625517 7.108173 5.963481 3.314806 5.940874 7.590708 1.783636 1.781160 0.000000 C19H14F4N2OS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.33971279999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;3;4;5;6;8;9;7;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.372,-2.3194,1.9343;-.9478,-2.442,-.9636;-3.8182,-2.8223,-1.2659;-1.8545,2.3723,1.5534;-1.9991,3.0788,-.4949;-3.7543,3.1014,.7867;1.6202,1.766,.4911;2.2382,-.8222,.9462;1.4334,-.4383,-2.8484;2.708,-1.0894,2.3194;1.4665,-1.4305,3.1246;1.1238,-1.476,.568;3.0528,-.045,.0645;2.7224,1.3049,-.1546;.5602,-1.5405,-.7006;4.1646,-.614,-.5454;3.5206,2.0632,-1.0151;4.9607,.1461,-1.399;4.6276,1.4786,-1.6304;-2.21,-1.1999,-.6587;-1.9466,.0969,-.225;-3.0009,.9829,.0053;-3.5462,-1.5581,-.8479;1.0848,-.9198,-1.8497;-4.3255,.6014,-.1941;-4.5997,-.6933,-.6279;-2.6646,2.3719,.4594;1.2462,3.1398,.308;3.2061,-.1987,2.7032;3.4215,-1.9201,2.3045;1.6823,-2.0855,3.9673;.9461,-.5365,3.4691;4.3855,-1.6589,-.3591;3.2823,3.0982,-1.2177;5.8203,-.3002,-1.8843;5.2322,2.0795,-2.3009;-.9226,.4144,-.0677;-5.1361,1.2947,-.0153;-5.614,-1.0346,-.7941;.9835,3.3367,-.7349;2.0513,3.8092,.6255;.3765,3.2921,.9417; 0.2174866 0.1265054 0.1049780 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= 716 RedAO= T EigKep= 1.53D-06 NBF= 716 NBsUse= 710 1.00D-06 EigRej= 9.38D-07 NBFU= 710 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= 740 740 740 740 740 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2113.38325540369 -2113.38325540 1 2.107286813197e+03 -1.116012319983e+04 3.849647007786e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245600020 LenY= 4245045740 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13000 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= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 6.55D-14 1.00D-09 XBig12= 3.42D+02 7.12D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 6.55D-14 1.00D-09 XBig12= 7.20D+01 1.07D+00. 126 vectors produced by pass 2 Test12= 6.55D-14 1.00D-09 XBig12= 1.43D+00 9.59D-02. 126 vectors produced by pass 3 Test12= 6.55D-14 1.00D-09 XBig12= 9.72D-03 1.13D-02. 126 vectors produced by pass 4 Test12= 6.55D-14 1.00D-09 XBig12= 3.66D-05 4.14D-04. 123 vectors produced by pass 5 Test12= 6.55D-14 1.00D-09 XBig12= 7.68D-08 1.42D-05. 65 vectors produced by pass 6 Test12= 6.55D-14 1.00D-09 XBig12= 1.28D-10 6.47D-07. 3 vectors produced by pass 7 Test12= 6.55D-14 1.00D-09 XBig12= 1.92D-13 3.03D-08. 2 vectors produced by pass 8 Test12= 6.55D-14 1.00D-09 XBig12= 3.11D-16 1.91D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 823 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 385.56 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 437.721 -1.173 369.057 -15.630 -9.256 349.891 470.217 1.830 440.421 -25.500 -9.733 418.210 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT177505.800S Tue Feb 7 11:52:50 2023 -88.87809 -88.87635 -24.72432 -24.71998 -24.71850 -24.70758 -19.16503 -14.37511 -14.30458 -10.43902 -10.28302 -10.27969 -10.24850 -10.22984 -10.22503 -10.22208 -10.22201 -10.21669 -10.21472 -10.21403 -10.21350 -10.20340 -10.20055 -10.19684 -10.18607 -10.18386 -10.17982 -10.17564 -7.96317 -7.96244 -5.92735 -5.92624 -5.92308 -5.92242 -5.91706 -5.91644 -1.32588 -1.24548 -1.24024 -1.23480 -1.07906 -1.00399 -0.91024 -0.89816 -0.87191 -0.84509 -0.82182 -0.80693 -0.79111 -0.76381 -0.75632 -0.74919 -0.71857 -0.70271 -0.69762 -0.65031 -0.64708 -0.64185 -0.62567 -0.60877 -0.60492 -0.60321 -0.59601 -0.57110 -0.56504 -0.56156 -0.52797 -0.52032 -0.51417 -0.49931 -0.48916 -0.48619 -0.48437 -0.47927 -0.47289 -0.47150 -0.46370 -0.45652 -0.45129 -0.44841 -0.44645 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S S F F F F O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.353185 -0.229321 -0.178867 -0.090896 -0.076629 -0.153052 -0.136827 0.707735 -0.343577 0.007750 -0.639688 0.398207 -0.145005 -0.058933 0.943026 -0.069376 -0.170905 -0.408109 -0.301873 0.081894 -0.323722 0.203875 -0.136871 -0.865666 -0.505868 -0.064785 0.475608 -0.298448 0.212702 0.202642 0.244229 0.257827 0.165168 0.170654 0.161129 0.164421 0.251419 0.178478 0.180362 0.186675 0.171403 0.186397 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 S S F F F F O N N C C C C C C C C C C C C C C C C C C C -0.353185 -0.229321 -0.178867 -0.090896 -0.076629 -0.153052 -0.136827 0.707735 -0.343577 0.423094 -0.137632 0.398207 -0.145005 -0.058933 0.943026 0.095792 -0.000251 -0.246979 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Gaussian 16 7-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C19H14F4N2OS2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.33971279999975 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oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flutianil/gaussi #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction flutianil CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 32 19 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 744 A 716 A 716 1148 744 109 109 3089.8571045194 42 42 42 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 -0.0526238369 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.186616 0.000000 5.296449 2.911287 0.000000 5.207082 5.507672 6.228015 0.000000 6.376799 5.639574 6.223116 2.171513 0.000000 6.908555 6.455224 6.269619 2.174541 2.173396 0.000000 4.508919 5.139820 7.329124 3.683670 3.974347 5.545811 0.000000 2.588502 4.052356 6.750883 5.227190 5.937168 7.164526 2.699566 0.000000 5.247721 3.638300 5.980595 6.171331 5.449035 7.256482 4.005780 3.897950 0.000000 2.667919 5.096256 7.645168 5.778053 6.888457 7.853200 3.560705 1.475660 5.362262 0.000000 1.845183 4.854363 7.010120 5.287618 6.741315 7.297996 4.144398 2.389719 6.054881 1.518546 0.000000 1.772866 2.751448 5.440555 4.964900 5.623964 6.693014 3.280639 1.346240 3.583915 2.392952 2.579802 0.000000 3.981905 4.775692 7.529593 5.669397 5.966048 7.533849 2.348232 1.430087 3.355853 2.508829 3.714882 2.454063 0.000000 4.798226 5.306994 7.813389 5.000426 5.055237 6.786830 1.358072 2.443543 3.457890 3.442861 4.451149 3.288037 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3.901933 6.032511 5.289337 5.424855 4.119154 4.197127 6.489583 5.102362 5.535182 6.565774 3.213591 1.086857 4.826543 6.188420 6.307012 4.622886 6.502073 3.625517 7.108173 5.963481 3.314806 5.940874 7.590708 1.783636 1.781160 0.000000 C19H14F4N2OS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.33971279999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;3;4;5;6;8;9;7;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.372,-2.3194,1.9343;-.9478,-2.442,-.9636;-3.8182,-2.8223,-1.2659;-1.8545,2.3723,1.5534;-1.9991,3.0788,-.4949;-3.7543,3.1014,.7867;1.6202,1.766,.4911;2.2382,-.8222,.9462;1.4334,-.4383,-2.8484;2.708,-1.0894,2.3194;1.4665,-1.4305,3.1246;1.1238,-1.476,.568;3.0528,-.045,.0645;2.7224,1.3049,-.1546;.5602,-1.5405,-.7006;4.1646,-.614,-.5454;3.5206,2.0632,-1.0151;4.9607,.1461,-1.399;4.6276,1.4786,-1.6304;-2.21,-1.1999,-.6587;-1.9466,.0969,-.225;-3.0009,.9829,.0053;-3.5462,-1.5581,-.8479;1.0848,-.9198,-1.8497;-4.3255,.6014,-.1941;-4.5997,-.6933,-.6279;-2.6646,2.3719,.4594;1.2462,3.1398,.308;3.2061,-.1987,2.7032;3.4215,-1.9201,2.3045;1.6823,-2.0855,3.9673;.9461,-.5365,3.4691;4.3855,-1.6589,-.3591;3.2823,3.0982,-1.2177;5.8203,-.3002,-1.8843;5.2322,2.0795,-2.3009;-.9226,.4144,-.0677;-5.1361,1.2947,-.0153;-5.614,-1.0346,-.7941;.9835,3.3367,-.7349;2.0513,3.8092,.6255;.3765,3.2921,.9417; 0.2174866 0.1265054 0.1049780 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= 716 RedAO= T EigKep= 1.53D-06 NBF= 716 NBsUse= 710 1.00D-06 EigRej= 9.38D-07 NBFU= 710 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= 740 740 740 740 740 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2113.38325540353 -2113.38325540 1 2.107286813531e+03 -1.116012319979e+04 3.849647007417e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245600020 LenY= 4245045740 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S S F F F F O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.353185 -0.229321 -0.178867 -0.090896 -0.076629 -0.153052 -0.136827 0.707735 -0.343577 0.007750 -0.639688 0.398207 -0.145005 -0.058933 0.943025 -0.069376 -0.170905 -0.408109 -0.301873 0.081894 -0.323722 0.203875 -0.136871 -0.865666 -0.505868 -0.064785 0.475608 -0.298448 0.212702 0.202642 0.244229 0.257827 0.165168 0.170654 0.161129 0.164421 0.251419 0.178478 0.180362 0.186675 0.171403 0.186397 -0.00000 3.3833 2.0648 8.4080 9.2954 -144.4894 -175.7540 -180.5940 -1.5680 12.9255 -12.5033 22.4565 -8.8082 -13.6482 -1.5680 12.9255 -12.5033 -80.6786 97.7689 140.0268 56.9635 8.8382 -0.6113 2.4562 5.1976 14.4561 -15.0041 -7247.0111 -3727.6085 -2124.2530 -142.5960 -61.0119 0.9388 -10.5370 198.0309 -81.4938 -1997.8568 -1667.5542 -944.8495 -99.5296 -22.8214 -35.4643 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 APULGAR 2023-02-07T00:00:00.000 0 Wavefunction flutianilCONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2113.3832554 RMSD=3.301e-09 Dipole=-1.3907034,0.1270289,3.379958 Quadrupole=16.8520586,-1.8662247,-14.9858339,-4.1910924,-8.231982,7.1460032 PG=C01 [X(C19H14F4N2O1S2)] 0 -0.440263325 2.824349583 1.2183926199 0 0.917497643 2.1425207655 -1.5826989029 0 3.7997795675 2.3709632187 -1.9230796538 0 1.6770760533 -1.8421091025 2.142916945 0 1.8297255223 -3.0726205587 0.3602200012 0 3.5680036871 -2.7872305047 1.6332439378 0 -1.7687313662 -1.4722181461 0.8943123606 0 -2.3297355118 1.1552965393 0.6314499979 0 -1.4880160824 -0.2437066098 -2.9080856602 0 -2.8097146473 1.7886947327 1.8748326559 0 -1.5703425986 2.3075908289 2.5824234973 0 -1.1953535889 1.6620125879 0.1130121419 0 -3.1519868721 0.1873185938 -0.0258696835 0 -2.8515125454 -1.1784222602 0.1290488284 0 -0.6148358292 1.3741713247 -1.1164306292 0 -4.2421498033 0.5949063214 -0.7855065508 0 -3.6571846427 -2.1228380628 -0.5125407652 0 -5.045782048 -0.3495056053 -1.4199479089 0 -4.742163746 -1.7017886183 -1.281545369 0 2.1455805391 1.0019369792 -0.9346951658 0 1.8458049946 -0.1264646774 -0.175772752 0 2.8754704706 -0.9396301902 0.3016061929 0 3.4922533911 1.2699169333 -1.1881760012 0 -1.1401083454 0.4798778083 -2.0677556999 0 4.2112269544 -0.6517571114 0.0318998776 0 4.5218960583 0.4743780897 -0.7262803309 0 2.5002461214 -2.150041703 1.1034260559 0 -1.425731557 -2.8522904547 1.0909311731 0 -3.3337925606 1.0429415613 2.4731075799 0 -3.5027280897 2.5993523041 1.6260159838 0 -1.7806128214 3.1679414743 3.2159520315 0 -1.0759277669 1.5278378504 3.1623031114 0 -4.4400541156 1.6557932481 -0.8886493105 0 -3.4414145818 -3.1789024938 -0.4274078659 0 -5.8883642684 -0.0318919313 -2.0222800302 0 -5.35273683 -2.4476417835 -1.7784833029 0 0.8125960456 -0.369938218 0.0417598769 0 5.0026693193 -1.2881471363 0.4038914858 0 5.5460330341 0.7386110066 -0.9589977561 0 -1.1550912775 -3.3256295114 0.1433095801 0 -2.2505835656 -3.3964063061 1.5607052242 0 -0.5677433343 -2.8472032703 1.758081362 Gaussian 16 7-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C19H14F4N2OS2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.33971279999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;3;4;5;6;8;9;7;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4403,2.8243,1.2184;.9175,2.1425,-1.5827;3.7998,2.371,-1.9231;1.6771,-1.8421,2.1429;1.8297,-3.0726,.3602;3.568,-2.7872,1.6332;-1.7687,-1.4722,.8943;-2.3297,1.1553,.6314;-1.488,-.2437,-2.9081;-2.8097,1.7887,1.8748;-1.5703,2.3076,2.5824;-1.1954,1.662,.113;-3.152,.1873,-.0259;-2.8515,-1.1784,.129;-.6148,1.3742,-1.1164;-4.2421,.5949,-.7855;-3.6572,-2.1228,-.5125;-5.0458,-.3495,-1.4199;-4.7422,-1.7018,-1.2815;2.1456,1.0019,-.9347;1.8458,-.1265,-.1758;2.8755,-.9396,.3016;3.4923,1.2699,-1.1882;-1.1401,.4799,-2.0678;4.2112,-.6518,.0319;4.5219,.4744,-.7263;2.5002,-2.15,1.1034;-1.4257,-2.8523,1.0909;-3.3338,1.0429,2.4731;-3.5027,2.5994,1.626;-1.7806,3.1679,3.216;-1.0759,1.5278,3.1623;-4.4401,1.6558,-.8886;-3.4414,-3.1789,-.4274;-5.8884,-.0319,-2.0223;-5.3527,-2.4476,-1.7785;.8126,-.3699,.0418;5.0027,-1.2881,.4039;5.546,.7386,-.959;-1.1551,-3.3256,.1433;-2.2506,-3.3964,1.5607;-.5677,-2.8472,1.7581; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flutianil/gaussi #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum flutianil CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 32 19 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 744 A 716 A 716 1148 744 109 109 3089.8571045194 42 42 42 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 -0.0526238369 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.186616 0.000000 5.296449 2.911287 0.000000 5.207082 5.507672 6.228015 0.000000 6.376799 5.639574 6.223116 2.171513 0.000000 6.908555 6.455224 6.269619 2.174541 2.173396 0.000000 4.508919 5.139820 7.329124 3.683670 3.974347 5.545811 0.000000 2.588502 4.052356 6.750883 5.227190 5.937168 7.164526 2.699566 0.000000 5.247721 3.638300 5.980595 6.171331 5.449035 7.256482 4.005780 3.897950 0.000000 2.667919 5.096256 7.645168 5.778053 6.888457 7.853200 3.560705 1.475660 5.362262 0.000000 1.845183 4.854363 7.010120 5.287618 6.741315 7.297996 4.144398 2.389719 6.054881 1.518546 0.000000 1.772866 2.751448 5.440555 4.964900 5.623964 6.693014 3.280639 1.346240 3.583915 2.392952 2.579802 0.000000 3.981905 4.775692 7.529593 5.669397 5.966048 7.533849 2.348232 1.430087 3.355853 2.508829 3.714882 2.454063 0.000000 4.798226 5.306994 7.813389 5.000426 5.055237 6.786830 1.358072 2.443543 3.457890 3.442861 4.451149 3.288037 1.406959 0.000000 2.754068 1.776461 4.597076 5.120612 5.284916 6.509541 3.671035 2.458429 2.567100 3.733226 3.932656 1.389742 3.005841 3.615201 0.000000 4.841526 5.445419 8.313909 7.039314 7.185479 8.848034 3.634913 2.445226 3.576851 3.248755 4.627612 3.350973 1.389831 2.432073 3.724805 0.000000 6.149746 6.345569 8.819874 5.965283 5.636487 7.566317 2.443112 3.717123 3.738324 4.660241 5.793308 4.558182 2.414311 1.397378 4.674360 2.793354 0.000000 6.184254 6.465090 9.268120 7.753624 7.606376 9.458424 4.165975 3.721501 3.857907 4.519677 5.929403 4.606731 2.412073 2.810927 4.764081 1.392930 2.428229 0.000000 6.726215 6.848443 9.484918 7.276900 6.911172 8.873165 3.691661 4.200273 3.919326 5.087294 6.408263 5.083287 2.770218 2.416247 5.150110 2.402265 1.394930 1.392842 0.000000 3.826691 1.796950 2.363792 4.216609 4.287026 4.793265 4.978810 4.743921 4.318440 5.750425 5.280430 3.563037 5.436340 5.554859 2.791323 6.402424 6.604129 7.333319 7.407527 0.000000 3.984609 2.826569 3.620531 2.889330 2.994559 3.649409 4.002625 4.441808 4.312035 5.435686 5.020193 3.539872 5.009876 4.823310 3.031748 6.160791 5.863601 7.006546 6.863360 1.392522 0.000000 5.099229 4.109004 4.094338 2.375088 2.376271 2.380439 4.712065 5.620648 5.461359 6.499241 5.959180 4.834845 6.140643 5.734556 4.421170 7.361870 6.688677 8.127622 7.817647 2.414718 1.396188 0.000000 4.865442 2.747081 1.359029 4.906705 4.900935 4.942327 6.287609 6.100798 5.481991 7.026091 6.397192 4.880624 6.831464 6.926241 4.109039 7.774238 7.942401 8.693348 8.754735 1.396278 2.384457 2.735319 0.000000 4.096963 2.689499 5.291467 5.572963 5.228310 6.821856 3.602734 3.026072 1.162226 4.477118 5.014958 2.481178 2.881414 3.241113 1.407370 3.358579 3.940621 4.044975 4.283993 3.514559 3.586493 4.873782 4.780857 0.000000 5.926841 4.611244 3.623268 3.506459 3.411733 2.745594 6.097279 6.812422 6.425838 7.658056 6.977783 5.881430 7.411093 7.083015 5.358538 8.583816 8.023241 9.375043 9.109935 2.817074 2.431930 1.392788 2.387119 5.858834 0.000000 5.824701 4.062984 2.356017 4.657403 4.583608 4.137071 6.781412 7.017972 6.433892 7.889596 7.171022 5.899308 7.711126 7.604636 5.229518 8.765075 8.584205 9.628106 9.532409 2.443078 2.797416 2.401393 1.380722 5.818752 1.392671 0.000000 5.779652 5.305323 5.593569 1.361239 1.361288 1.351600 4.327510 5.871690 5.969303 6.656155 6.215112 5.400938 6.219831 5.525828 5.201113 7.520818 6.366007 8.157934 7.638162 3.770238 2.481835 1.499601 4.234576 5.497731 2.514057 3.784504 0.000000 5.762954 6.130837 7.979512 3.428492 3.343723 5.023517 1.435586 4.133896 4.775010 4.905981 5.373066 4.624752 3.669663 2.399980 4.836629 4.830776 2.842992 5.066874 4.236865 5.631385 4.442704 4.773012 6.809809 4.600242 6.143224 7.052890 3.988309 0.000000 3.622187 5.977634 8.483982 5.791489 6.932825 7.937908 3.356790 2.100585 5.832632 1.090293 2.172796 3.244414 2.647646 3.265220 4.515221 3.412391 4.363581 4.475008 4.859472 6.452777 5.933996 6.870295 7.749285 5.074321 8.109181 8.501246 6.790227 4.552356 0.000000 3.097656 5.481144 8.122491 6.842816 7.887241 8.888789 4.485512 2.109590 5.718402 1.095145 2.175765 2.914063 2.944427 4.115407 4.166774 3.221799 5.186170 4.511616 5.337596 6.404090 6.267641 7.413493 7.656164 4.870123 8.521503 8.628059 7.672388 5.858382 1.780033 0.000000 2.429987 5.599852 7.627949 6.181232 7.754635 8.159457 5.188568 3.321434 7.016323 2.181736 1.088933 3.498369 4.612395 5.437525 4.831789 5.356430 6.739104 6.672730 7.260340 6.110192 5.958843 6.858912 7.127549 5.962676 7.786554 7.906839 7.146290 6.394126 2.734924 2.411819 0.000000 2.421528 5.183302 7.095386 4.469309 6.120352 6.521038 3.824146 2.848866 6.337019 2.175234 1.090285 3.054577 4.033790 4.435896 4.306249 5.145923 5.787469 6.346746 6.604511 5.238328 4.734553 5.466766 6.313594 5.334403 6.519514 6.896846 5.527639 4.857825 2.409993 3.065564 1.785889 0.000000 4.669419 5.424202 8.335249 7.671049 7.951585 9.498915 4.483232 2.648517 4.049784 3.211308 4.550652 3.395798 2.135398 3.404695 3.842329 1.084106 3.877164 2.161113 3.393964 6.618174 6.572417 7.853014 7.947334 3.696310 9.000937 9.040943 8.162139 5.773015 3.591770 2.844719 5.119275 5.267251 0.000000 6.910471 6.975124 9.245157 5.881542 5.330720 7.316532 2.730858 4.598075 4.311021 5.511477 6.531585 5.363889 3.402418 2.158599 5.403220 3.874409 1.081238 3.400679 2.145545 6.996519 6.110269 6.741575 8.273241 4.623140 8.072196 8.766419 6.221362 2.544603 5.123333 6.132580 7.504316 6.374555 4.958256 0.000000 6.952832 7.158286 9.982168 8.823924 8.630831 10.506076 5.249040 4.595165 4.493616 5.289623 6.732146 5.427074 3.394329 3.894254 5.532421 2.152326 3.410210 1.083341 2.156622 8.172877 7.952101 9.112038 9.507177 4.775972 10.325000 10.502830 9.199205 6.128770 5.281062 5.091637 7.385908 7.243770 2.496198 4.293583 0.000000 7.804329 7.773272 10.344487 8.072318 7.520134 9.556925 4.576066 5.284646 4.590141 6.144935 7.479054 6.144172 3.854604 3.392008 6.123094 3.387699 2.140795 2.150568 1.084456 8.296767 7.731465 8.619992 9.612625 5.138121 9.898085 10.351507 8.370383 4.880435 5.859721 6.362806 8.321011 7.648981 4.296856 2.452203 2.486399 0.000000 3.627340 2.993714 4.505153 2.707300 2.905247 3.996047 2.933448 3.542361 3.743039 4.597933 4.393464 2.857580 4.004126 3.753260 2.533947 5.212077 4.833099 6.038013 5.863473 2.147639 1.083568 2.155811 3.373786 2.997549 3.410310 3.880936 2.672839 3.503276 5.010012 5.472529 5.414501 4.111674 5.706101 5.119278 7.019787 6.755847 0.000000 6.870339 5.692508 4.500092 3.793502 3.640580 2.411809 6.791632 7.732164 7.361321 8.524316 7.802552 6.870483 8.298199 7.859755 6.399663 9.509324 8.748121 10.255672 9.898160 3.898622 3.413401 2.157985 3.370419 6.853369 1.081550 2.148238 2.737578 6.651534 8.900125 9.431226 8.589373 7.244857 9.975093 8.693018 11.228495 10.646202 4.304760 0.000000 6.702766 4.876813 2.577485 5.590243 5.484229 4.802486 7.863097 8.045550 7.364899 8.885482 8.102232 6.888263 8.765284 8.682029 6.195565 9.790775 9.648131 10.657533 10.578591 3.410720 3.879882 3.396693 2.133734 6.782387 2.167189 1.082974 4.677042 8.105695 9.524876 9.592952 8.775625 7.839539 10.028365 9.818539 11.509548 11.384505 4.963449 2.502091 0.000000 6.284029 6.097163 7.827636 3.770999 3.003364 4.981707 2.091816 4.657979 4.349724 5.647324 6.152632 4.987897 4.044381 2.736521 4.895605 5.075749 2.852598 5.141844 4.187381 5.548366 4.397937 4.686521 6.670061 4.401241 5.996614 6.886540 3.957944 1.093290 5.409169 6.543335 7.211024 5.716357 6.055617 2.361042 6.159737 4.699402 3.552213 6.491321 7.914430 0.000000 6.487853 7.113188 9.055728 4.263956 4.265551 5.850839 2.092549 4.646265 5.521876 5.224613 5.834571 5.366277 4.021546 2.707436 5.709741 5.040002 2.810490 5.097159 4.142232 6.700650 5.521619 5.822157 7.893738 5.424432 7.185078 8.128946 4.932840 1.094135 4.659789 6.125459 6.786116 5.309719 6.026428 2.327655 6.114834 4.655501 4.566155 7.641509 9.177936 1.792798 0.000000 5.698599 6.185798 7.736631 2.489483 2.784365 4.138065 2.019667 4.515963 5.422012 5.150885 5.315698 4.840782 4.366820 3.264074 5.107352 5.640853 3.901933 6.032511 5.289337 5.424855 4.119154 4.197127 6.489583 5.102362 5.535182 6.565774 3.213591 1.086857 4.826543 6.188420 6.307012 4.622886 6.502073 3.625517 7.108173 5.963481 3.314806 5.940874 7.590708 1.783636 1.781160 0.000000 C19H14F4N2OS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.33971279999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;3;4;5;6;8;9;7;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.372,-2.3194,1.9343;-.9478,-2.442,-.9636;-3.8182,-2.8223,-1.2659;-1.8545,2.3723,1.5534;-1.9991,3.0788,-.4949;-3.7543,3.1014,.7867;1.6202,1.766,.4911;2.2382,-.8222,.9462;1.4334,-.4383,-2.8484;2.708,-1.0894,2.3194;1.4665,-1.4305,3.1246;1.1238,-1.476,.568;3.0528,-.045,.0645;2.7224,1.3049,-.1546;.5602,-1.5405,-.7006;4.1646,-.614,-.5454;3.5206,2.0632,-1.0151;4.9607,.1461,-1.399;4.6276,1.4786,-1.6304;-2.21,-1.1999,-.6587;-1.9466,.0969,-.225;-3.0009,.9829,.0053;-3.5462,-1.5581,-.8479;1.0848,-.9198,-1.8497;-4.3255,.6014,-.1941;-4.5997,-.6933,-.6279;-2.6646,2.3719,.4594;1.2462,3.1398,.308;3.2061,-.1987,2.7032;3.4215,-1.9201,2.3045;1.6823,-2.0855,3.9673;.9461,-.5365,3.4691;4.3855,-1.6589,-.3591;3.2823,3.0982,-1.2177;5.8203,-.3002,-1.8843;5.2322,2.0795,-2.3009;-.9226,.4144,-.0677;-5.1361,1.2947,-.0153;-5.614,-1.0346,-.7941;.9835,3.3367,-.7349;2.0513,3.8092,.6255;.3765,3.2921,.9417; 0.2174866 0.1265054 0.1049780 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= 716 RedAO= T EigKep= 1.53D-06 NBF= 716 NBsUse= 710 1.00D-06 EigRej= 9.38D-07 NBFU= 710 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= 740 740 740 740 740 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2113.38325540354 -2113.38325540361 -0.000000000068 -2113.38325540 2 2.107286813422e+03 -1.116012319983e+04 3.849647007563e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245600020 LenY= 4245045740 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 4.2918 288.89 0.0257 0.000 109 110 -0.39991 109 111 0.52734 109 113 0.16684 109 114 -0.11343 -2113.22553414 2 Singlet-A 4.4343 279.60 0.0186 0.000 107 110 0.23316 109 110 0.50459 109 111 0.31813 109 112 -0.22600 109 113 0.12608 3 Singlet-A 4.4954 275.81 0.0038 0.000 107 110 0.58533 107 112 0.12506 108 110 -0.14626 109 110 -0.17091 109 112 0.23494 4 Singlet-A 4.5573 272.06 0.0185 0.000 107 110 0.13882 108 110 0.57019 108 112 0.35989 5 Singlet-A 4.6252 268.06 0.1148 0.000 107 110 -0.12359 109 110 0.15811 109 111 0.27943 109 112 0.46124 109 113 -0.35662 6 Singlet-A 4.6876 264.49 0.0167 0.000 104 111 0.13182 107 110 -0.14005 107 111 0.13548 107 112 0.57246 108 112 -0.10947 109 113 0.26896 7 Singlet-A 4.7252 262.39 0.1321 0.000 107 112 -0.18793 108 111 0.40590 108 113 0.24065 109 112 0.20775 109 113 0.39176 8 Singlet-A 4.7837 259.18 0.1811 0.000 107 112 0.21407 108 111 0.41899 108 113 0.21165 109 110 -0.11362 109 112 -0.29571 109 113 -0.29510 9 Singlet-A 4.8352 256.42 0.1642 0.000 107 111 0.64045 107 112 -0.12894 107 113 0.10777 107 114 -0.12683 107 115 -0.10701 10 Singlet-A 4.8873 253.69 0.0045 0.000 107 112 0.11104 108 110 -0.37130 108 112 0.57977 PT72856.600S Tue Feb 7 12:44:46 2023 -88.87809 -88.87635 -24.72432 -24.71998 -24.71850 -24.70758 -19.16503 -14.37511 -14.30458 -10.43902 -10.28302 -10.27969 -10.24850 -10.22984 -10.22503 -10.22208 -10.22201 -10.21669 -10.21472 -10.21403 -10.21350 -10.20340 -10.20055 -10.19684 -10.18607 -10.18386 -10.17982 -10.17564 -7.96317 -7.96244 -5.92735 -5.92624 -5.92308 -5.92242 -5.91706 -5.91644 -1.32588 -1.24548 -1.24024 -1.23480 -1.07906 -1.00399 -0.91024 -0.89816 -0.87191 -0.84509 -0.82182 -0.80693 -0.79111 -0.76381 -0.75632 -0.74919 -0.71857 -0.70271 -0.69762 -0.65031 -0.64708 -0.64185 -0.62567 -0.60877 -0.60492 -0.60321 -0.59601 -0.57110 -0.56504 -0.56156 -0.52797 -0.52032 -0.51417 -0.49931 -0.48916 -0.48619 -0.48437 -0.47927 -0.47289 -0.47150 -0.46370 -0.45652 -0.45129 -0.44841 -0.44645 -0.44159 -0.42970 -0.42714 -0.42444 -0.42150 -0.41602 -0.41029 -0.40284 -0.39664 -0.39235 -0.38951 -0.38211 -0.37889 -0.37298 -0.37120 -0.35731 -0.35273 -0.34732 -0.34048 -0.33672 -0.32918 -0.31267 -0.27669 -0.26930 -0.25698 -0.23892 -0.23675 -0.22935 -0.04470 -0.03828 -0.03656 -0.03048 -0.01315 -0.00914 -0.00028 0.00135 0.01032 0.01257 0.02101 0.02291 0.02722 0.03063 0.03315 0.03484 0.03886 0.04287 0.04385 0.05094 0.05334 0.05625 0.06032 0.06238 0.06986 0.07082 0.07324 0.07546 0.08158 0.08581 0.08711 0.08869 0.08948 0.09302 0.09812 0.09849 0.10253 0.10504 0.10657 0.11109 0.11325 0.11618 0.11958 0.12005 0.12702 0.12907 0.12984 0.13140 0.13407 0.13696 0.13831 0.14032 0.14458 0.15042 0.15159 0.15331 0.15678 0.15834 0.16286 0.16486 0.17012 0.17264 0.17477 0.17825 0.17932 0.18133 0.18221 0.18499 0.18622 0.18978 0.19210 0.19445 0.19836 0.19927 0.20059 0.20465 0.20664 0.21001 0.21254 0.21429 0.21526 0.21721 0.21842 0.22373 0.22470 0.22703 0.22973 0.23131 0.23668 0.23969 0.24077 0.24434 0.24518 0.24836 0.24956 0.25099 0.25295 0.25714 0.25860 0.26082 0.26267 0.26992 0.27243 0.27358 0.27639 0.27797 0.27897 0.28462 0.28689 0.28907 0.29110 0.29496 0.29768 0.30431 0.30843 0.31231 0.31353 0.31765 0.32082 0.32480 0.32715 0.32789 0.33517 0.33582 0.33842 0.34347 0.34789 0.35166 0.35381 0.35620 0.36198 0.36709 0.36973 0.37354 0.37752 0.38046 0.38305 0.38606 0.38902 0.39197 0.39582 0.40124 0.40774 0.41311 0.41983 0.42268 0.42655 0.43289 0.43419 0.43699 0.44282 0.45331 0.45682 0.45783 0.46605 0.47327 0.47357 0.47992 0.48440 0.49505 0.50329 0.51141 0.52151 0.52954 0.53118 0.54117 0.54436 0.54629 0.55462 0.55712 0.56287 0.56646 0.56755 0.57383 0.57531 0.58581 0.59149 0.59489 0.59918 0.60110 0.61188 0.61595 0.62245 0.62626 0.63037 0.63567 0.63796 0.64065 0.64638 0.65619 0.66093 0.66570 0.67138 0.67364 0.67822 0.68248 0.69221 0.69730 0.69818 0.70317 0.70826 0.71215 0.71630 0.71857 0.72452 0.72820 0.73430 0.73643 0.74066 0.74359 0.74941 0.75132 0.75535 0.76577 0.77029 0.77719 0.77959 0.78651 0.79850 0.80388 0.80614 0.81163 0.81646 0.82214 0.83569 0.83979 0.84356 0.84767 0.85585 0.86239 0.86955 0.86981 0.87542 0.88468 0.90275 0.90797 0.91327 0.91746 0.92246 0.92972 0.93906 0.94493 0.94722 0.95847 0.96331 0.96542 0.97112 0.97388 0.98501 0.99454 0.99961 1.00337 1.00841 1.01500 1.02234 1.02901 1.03217 1.03784 1.04440 1.05380 1.06023 1.06245 1.07239 1.07643 1.07971 1.08699 1.10100 1.10835 1.11194 1.11721 1.12050 1.12913 1.14200 1.14625 1.15504 1.16233 1.17260 1.17969 1.19601 1.20301 1.21563 1.22748 1.23720 1.24415 1.26567 1.27358 1.29216 1.30351 1.32260 1.33001 1.34833 1.35500 1.35946 1.37822 1.38369 1.39067 1.39870 1.40255 1.40374 1.42031 1.43113 1.43387 1.44141 1.45557 1.46445 1.47031 1.47463 1.48299 1.48851 1.49493 1.50085 1.50662 1.51860 1.52981 1.53207 1.53597 1.54031 1.54324 1.55017 1.56229 1.56614 1.57205 1.57558 1.58181 1.58668 1.58720 1.59608 1.60660 1.61580 1.61887 1.62501 1.62727 1.63603 1.64389 1.65316 1.66345 1.66955 1.67553 1.68100 1.69182 1.69691 1.70087 1.70670 1.72748 1.72824 1.73577 1.74097 1.74770 1.75683 1.76491 1.77245 1.77717 1.78250 1.79129 1.79533 1.81566 1.82368 1.82911 1.83583 1.84133 1.85043 1.85655 1.87079 1.87989 1.88906 1.89152 1.89723 1.90269 1.91237 1.91738 1.92847 1.93755 1.94315 1.95625 1.95857 1.96893 1.97322 1.98792 1.99510 2.00446 2.00672 2.01571 2.02489 2.03050 2.03837 2.04612 2.05131 2.05660 2.07188 2.08306 2.08731 2.09931 2.10520 2.12197 2.12775 2.14183 2.15452 2.16445 2.17064 2.17587 2.17970 2.18912 2.19689 2.21418 2.22054 2.23297 2.23790 2.25983 2.27408 2.28566 2.30710 2.31924 2.32278 2.33309 2.33899 2.38298 2.38867 2.42781 2.44062 2.44388 2.47403 2.48113 2.49936 2.51380 2.52833 2.53209 2.54526 2.57385 2.57907 2.59460 2.60697 2.61294 2.62052 2.63384 2.66166 2.67612 2.68893 2.69516 2.70480 2.71125 2.71445 2.72466 2.72697 2.73497 2.74134 2.75095 2.75582 2.75764 2.76329 2.79120 2.79468 2.80694 2.81161 2.81740 2.82975 2.83923 2.84796 2.85421 2.85836 2.87678 2.87814 2.88093 2.89603 2.90672 2.91117 2.92288 2.94466 2.95748 2.96100 2.98468 2.99983 3.00592 3.03046 3.03980 3.06620 3.07391 3.07790 3.10504 3.12585 3.12968 3.13851 3.15236 3.16095 3.17680 3.19226 3.20269 3.21542 3.24582 3.26434 3.26702 3.32493 3.33510 3.35986 3.37954 3.39779 3.42266 3.43769 3.51250 3.52992 3.54859 3.55526 3.58035 3.60229 3.65154 3.66989 3.67979 3.70725 3.72305 3.74240 3.74547 3.76209 3.76795 3.77263 3.78148 3.78713 3.80264 3.82046 3.85862 3.86966 3.89309 3.90020 3.93125 3.94248 3.96186 3.97644 4.02120 4.03309 4.03749 4.04122 4.09003 4.09843 4.10037 4.13225 4.13854 4.15370 4.16084 4.16947 4.20054 4.21279 4.22841 4.24881 4.69199 4.70122 4.83797 4.85051 4.85246 4.87968 4.90271 4.94068 5.05551 5.09667 5.48782 5.80351 6.30263 6.32472 6.35382 6.37997 6.39754 6.41171 6.46154 6.48116 6.50017 6.70956 6.73008 6.75764 7.99481 8.07249 17.34804 17.40425 17.48312 17.52916 17.56562 17.59653 23.47234 23.59048 23.64005 23.66941 23.84893 23.89142 23.89639 23.94321 23.94843 23.95452 23.97035 24.00711 24.04004 24.05989 24.07723 24.09226 24.16673 24.19013 24.48831 35.59459 35.89733 49.98649 66.74739 66.77128 66.79173 66.82766 189.17567 189.26548 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S S F F F F O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.353185 -0.229321 -0.178867 -0.090896 -0.076629 -0.153052 -0.136827 0.707735 -0.343577 0.007750 -0.639688 0.398207 -0.145005 -0.058933 0.943026 -0.069376 -0.170905 -0.408109 -0.301873 0.081894 -0.323722 0.203875 -0.136871 -0.865666 -0.505868 -0.064785 0.475608 -0.298448 0.212702 0.202642 0.244229 0.257827 0.165168 0.170654 0.161129 0.164421 0.251419 0.178478 0.180362 0.186675 0.171403 0.186397 -0.00000 3.3833 2.0648 8.4080 9.2954 -144.4894 -175.7540 -180.5940 -1.5680 12.9255 -12.5033 22.4564 -8.8082 -13.6482 -1.5680 12.9255 -12.5033 -80.6786 97.7689 140.0268 56.9635 8.8382 -0.6113 2.4562 5.1976 14.4561 -15.0041 -7247.0110 -3727.6086 -2124.2530 -142.5960 -61.0119 0.9388 -10.5370 198.0309 -81.4938 -1997.8568 -1667.5542 -944.8495 -99.5296 -22.8214 -35.4643 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 APULGAR 2023-02-07T00:00:00.000 0 Electronic spectrum flutianil CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2113.3832554 RMSD=1.819e-09 PG=C01 [X(C19H14F4N2O1S2)] 0 -0.440263325 2.824349583 1.2183926199 0 0.917497643 2.1425207655 -1.5826989029 0 3.7997795675 2.3709632187 -1.9230796538 0 1.6770760533 -1.8421091025 2.142916945 0 1.8297255223 -3.0726205587 0.3602200012 0 3.5680036871 -2.7872305047 1.6332439378 0 -1.7687313662 -1.4722181461 0.8943123606 0 -2.3297355118 1.1552965393 0.6314499979 0 -1.4880160824 -0.2437066098 -2.9080856602 0 -2.8097146473 1.7886947327 1.8748326559 0 -1.5703425986 2.3075908289 2.5824234973 0 -1.1953535889 1.6620125879 0.1130121419 0 -3.1519868721 0.1873185938 -0.0258696835 0 -2.8515125454 -1.1784222602 0.1290488284 0 -0.6148358292 1.3741713247 -1.1164306292 0 -4.2421498033 0.5949063214 -0.7855065508 0 -3.6571846427 -2.1228380628 -0.5125407652 0 -5.045782048 -0.3495056053 -1.4199479089 0 -4.742163746 -1.7017886183 -1.281545369 0 2.1455805391 1.0019369792 -0.9346951658 0 1.8458049946 -0.1264646774 -0.175772752 0 2.8754704706 -0.9396301902 0.3016061929 0 3.4922533911 1.2699169333 -1.1881760012 0 -1.1401083454 0.4798778083 -2.0677556999 0 4.2112269544 -0.6517571114 0.0318998776 0 4.5218960583 0.4743780897 -0.7262803309 0 2.5002461214 -2.150041703 1.1034260559 0 -1.425731557 -2.8522904547 1.0909311731 0 -3.3337925606 1.0429415613 2.4731075799 0 -3.5027280897 2.5993523041 1.6260159838 0 -1.7806128214 3.1679414743 3.2159520315 0 -1.0759277669 1.5278378504 3.1623031114 0 -4.4400541156 1.6557932481 -0.8886493105 0 -3.4414145818 -3.1789024938 -0.4274078659 0 -5.8883642684 -0.0318919313 -2.0222800302 0 -5.35273683 -2.4476417835 -1.7784833029 0 0.8125960456 -0.369938218 0.0417598769 0 5.0026693193 -1.2881471363 0.4038914858 0 5.5460330341 0.7386110066 -0.9589977561 0 -1.1550912775 -3.3256295114 0.1433095801 0 -2.2505835656 -3.3964063061 1.5607052242 0 -0.5677433343 -2.8472032703 1.758081362 Gaussian 16 7-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C19H14F4N2OS2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.33971279999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;3;4;5;6;8;9;7;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4403,2.8243,1.2184;.9175,2.1425,-1.5827;3.7998,2.371,-1.9231;1.6771,-1.8421,2.1429;1.8297,-3.0726,.3602;3.568,-2.7872,1.6332;-1.7687,-1.4722,.8943;-2.3297,1.1553,.6314;-1.488,-.2437,-2.9081;-2.8097,1.7887,1.8748;-1.5703,2.3076,2.5824;-1.1954,1.662,.113;-3.152,.1873,-.0259;-2.8515,-1.1784,.129;-.6148,1.3742,-1.1164;-4.2421,.5949,-.7855;-3.6572,-2.1228,-.5125;-5.0458,-.3495,-1.4199;-4.7422,-1.7018,-1.2815;2.1456,1.0019,-.9347;1.8458,-.1265,-.1758;2.8755,-.9396,.3016;3.4923,1.2699,-1.1882;-1.1401,.4799,-2.0678;4.2112,-.6518,.0319;4.5219,.4744,-.7263;2.5002,-2.15,1.1034;-1.4257,-2.8523,1.0909;-3.3338,1.0429,2.4731;-3.5027,2.5994,1.626;-1.7806,3.1679,3.216;-1.0759,1.5278,3.1623;-4.4401,1.6558,-.8886;-3.4414,-3.1789,-.4274;-5.8884,-.0319,-2.0223;-5.3527,-2.4476,-1.7785;.8126,-.3699,.0418;5.0027,-1.2881,.4039;5.546,.7386,-.959;-1.1551,-3.3256,.1433;-2.2506,-3.3964,1.5607;-.5677,-2.8472,1.7581; oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/flutianil/gaussi #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point flutianil CONF10 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 32 32 19 19 19 19 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 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 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 1 1 1 1 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 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 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1402 A 1234 A 1234 1806 1402 109 109 3089.8571045194 42 42 42 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 -0.0526238369 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.186616 0.000000 5.296449 2.911287 0.000000 5.207082 5.507672 6.228015 0.000000 6.376799 5.639574 6.223116 2.171513 0.000000 6.908555 6.455224 6.269619 2.174541 2.173396 0.000000 4.508919 5.139820 7.329124 3.683670 3.974347 5.545811 0.000000 2.588502 4.052356 6.750883 5.227190 5.937168 7.164526 2.699566 0.000000 5.247721 3.638300 5.980595 6.171331 5.449035 7.256482 4.005780 3.897950 0.000000 2.667919 5.096256 7.645168 5.778053 6.888457 7.853200 3.560705 1.475660 5.362262 0.000000 1.845183 4.854363 7.010120 5.287618 6.741315 7.297996 4.144398 2.389719 6.054881 1.518546 0.000000 1.772866 2.751448 5.440555 4.964900 5.623964 6.693014 3.280639 1.346240 3.583915 2.392952 2.579802 0.000000 3.981905 4.775692 7.529593 5.669397 5.966048 7.533849 2.348232 1.430087 3.355853 2.508829 3.714882 2.454063 0.000000 4.798226 5.306994 7.813389 5.000426 5.055237 6.786830 1.358072 2.443543 3.457890 3.442861 4.451149 3.288037 1.406959 0.000000 2.754068 1.776461 4.597076 5.120612 5.284916 6.509541 3.671035 2.458429 2.567100 3.733226 3.932656 1.389742 3.005841 3.615201 0.000000 4.841526 5.445419 8.313909 7.039314 7.185479 8.848034 3.634913 2.445226 3.576851 3.248755 4.627612 3.350973 1.389831 2.432073 3.724805 0.000000 6.149746 6.345569 8.819874 5.965283 5.636487 7.566317 2.443112 3.717123 3.738324 4.660241 5.793308 4.558182 2.414311 1.397378 4.674360 2.793354 0.000000 6.184254 6.465090 9.268120 7.753624 7.606376 9.458424 4.165975 3.721501 3.857907 4.519677 5.929403 4.606731 2.412073 2.810927 4.764081 1.392930 2.428229 0.000000 6.726215 6.848443 9.484918 7.276900 6.911172 8.873165 3.691661 4.200273 3.919326 5.087294 6.408263 5.083287 2.770218 2.416247 5.150110 2.402265 1.394930 1.392842 0.000000 3.826691 1.796950 2.363792 4.216609 4.287026 4.793265 4.978810 4.743921 4.318440 5.750425 5.280430 3.563037 5.436340 5.554859 2.791323 6.402424 6.604129 7.333319 7.407527 0.000000 3.984609 2.826569 3.620531 2.889330 2.994559 3.649409 4.002625 4.441808 4.312035 5.435686 5.020193 3.539872 5.009876 4.823310 3.031748 6.160791 5.863601 7.006546 6.863360 1.392522 0.000000 5.099229 4.109004 4.094338 2.375088 2.376271 2.380439 4.712065 5.620648 5.461359 6.499241 5.959180 4.834845 6.140643 5.734556 4.421170 7.361870 6.688677 8.127622 7.817647 2.414718 1.396188 0.000000 4.865442 2.747081 1.359029 4.906705 4.900935 4.942327 6.287609 6.100798 5.481991 7.026091 6.397192 4.880624 6.831464 6.926241 4.109039 7.774238 7.942401 8.693348 8.754735 1.396278 2.384457 2.735319 0.000000 4.096963 2.689499 5.291467 5.572963 5.228310 6.821856 3.602734 3.026072 1.162226 4.477118 5.014958 2.481178 2.881414 3.241113 1.407370 3.358579 3.940621 4.044975 4.283993 3.514559 3.586493 4.873782 4.780857 0.000000 5.926841 4.611244 3.623268 3.506459 3.411733 2.745594 6.097279 6.812422 6.425838 7.658056 6.977783 5.881430 7.411093 7.083015 5.358538 8.583816 8.023241 9.375043 9.109935 2.817074 2.431930 1.392788 2.387119 5.858834 0.000000 5.824701 4.062984 2.356017 4.657403 4.583608 4.137071 6.781412 7.017972 6.433892 7.889596 7.171022 5.899308 7.711126 7.604636 5.229518 8.765075 8.584205 9.628106 9.532409 2.443078 2.797416 2.401393 1.380722 5.818752 1.392671 0.000000 5.779652 5.305323 5.593569 1.361239 1.361288 1.351600 4.327510 5.871690 5.969303 6.656155 6.215112 5.400938 6.219831 5.525828 5.201113 7.520818 6.366007 8.157934 7.638162 3.770238 2.481835 1.499601 4.234576 5.497731 2.514057 3.784504 0.000000 5.762954 6.130837 7.979512 3.428492 3.343723 5.023517 1.435586 4.133896 4.775010 4.905981 5.373066 4.624752 3.669663 2.399980 4.836629 4.830776 2.842992 5.066874 4.236865 5.631385 4.442704 4.773012 6.809809 4.600242 6.143224 7.052890 3.988309 0.000000 3.622187 5.977634 8.483982 5.791489 6.932825 7.937908 3.356790 2.100585 5.832632 1.090293 2.172796 3.244414 2.647646 3.265220 4.515221 3.412391 4.363581 4.475008 4.859472 6.452777 5.933996 6.870295 7.749285 5.074321 8.109181 8.501246 6.790227 4.552356 0.000000 3.097656 5.481144 8.122491 6.842816 7.887241 8.888789 4.485512 2.109590 5.718402 1.095145 2.175765 2.914063 2.944427 4.115407 4.166774 3.221799 5.186170 4.511616 5.337596 6.404090 6.267641 7.413493 7.656164 4.870123 8.521503 8.628059 7.672388 5.858382 1.780033 0.000000 2.429987 5.599852 7.627949 6.181232 7.754635 8.159457 5.188568 3.321434 7.016323 2.181736 1.088933 3.498369 4.612395 5.437525 4.831789 5.356430 6.739104 6.672730 7.260340 6.110192 5.958843 6.858912 7.127549 5.962676 7.786554 7.906839 7.146290 6.394126 2.734924 2.411819 0.000000 2.421528 5.183302 7.095386 4.469309 6.120352 6.521038 3.824146 2.848866 6.337019 2.175234 1.090285 3.054577 4.033790 4.435896 4.306249 5.145923 5.787469 6.346746 6.604511 5.238328 4.734553 5.466766 6.313594 5.334403 6.519514 6.896846 5.527639 4.857825 2.409993 3.065564 1.785889 0.000000 4.669419 5.424202 8.335249 7.671049 7.951585 9.498915 4.483232 2.648517 4.049784 3.211308 4.550652 3.395798 2.135398 3.404695 3.842329 1.084106 3.877164 2.161113 3.393964 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3.901933 6.032511 5.289337 5.424855 4.119154 4.197127 6.489583 5.102362 5.535182 6.565774 3.213591 1.086857 4.826543 6.188420 6.307012 4.622886 6.502073 3.625517 7.108173 5.963481 3.314806 5.940874 7.590708 1.783636 1.781160 0.000000 C19H14F4N2OS2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 412.33971279999975 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;3;4;5;6;8;9;7;1;2;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nS0S0F0F0F0F0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.372,-2.3194,1.9343;-.9478,-2.442,-.9636;-3.8182,-2.8223,-1.2659;-1.8545,2.3723,1.5534;-1.9991,3.0788,-.4949;-3.7543,3.1014,.7867;1.6202,1.766,.4911;2.2382,-.8222,.9462;1.4334,-.4383,-2.8484;2.708,-1.0894,2.3194;1.4665,-1.4305,3.1246;1.1238,-1.476,.568;3.0528,-.045,.0645;2.7224,1.3049,-.1546;.5602,-1.5405,-.7006;4.1646,-.614,-.5454;3.5206,2.0632,-1.0151;4.9607,.1461,-1.399;4.6276,1.4786,-1.6304;-2.21,-1.1999,-.6587;-1.9466,.0969,-.225;-3.0009,.9829,.0053;-3.5462,-1.5581,-.8479;1.0848,-.9198,-1.8497;-4.3255,.6014,-.1941;-4.5997,-.6933,-.6279;-2.6646,2.3719,.4594;1.2462,3.1398,.308;3.2061,-.1987,2.7032;3.4215,-1.9201,2.3045;1.6823,-2.0855,3.9673;.9461,-.5365,3.4691;4.3855,-1.6589,-.3591;3.2823,3.0982,-1.2177;5.8203,-.3002,-1.8843;5.2322,2.0795,-2.3009;-.9226,.4144,-.0677;-5.1361,1.2947,-.0153;-5.614,-1.0346,-.7941;.9835,3.3367,-.7349;2.0513,3.8092,.6255;.3765,3.2921,.9417; 0.2174866 0.1265054 0.1049780 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= 1234 RedAO= T EigKep= 1.78D-06 NBF= 1234 NBsUse= 1225 1.00D-06 EigRej= 9.38D-07 NBFU= 1225 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= 1386 1382 1382 1386 1386 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2113.38723245471 -2113.43646752773 -0.049235073026 -2113.48580435229 -0.049336824560 -2113.48651140079 -0.000707048502 -2113.48660646760 -0.000095066806 -2113.48661956415 -0.000013096550 -2113.48662230605 -0.000002741895 -2113.48662236181 -0.000000055765 -2113.48662238455 -0.000000022738 -2113.48662238494 -0.000000000393 -2113.48662238505 -0.000000000113 -2113.48662238484 0.000000000209 -2113.48662238 12 2.106768692907e+03 -1.116027526827e+04 3.850213829539e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242755528 LenY= 4240788522 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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2.91762 2.91927 2.92481 2.94490 2.94721 2.94869 2.95801 2.96036 2.96637 2.97430 2.97727 2.98413 2.99178 2.99765 3.01417 3.01886 3.03134 3.04376 3.04917 3.05358 3.06151 3.06610 3.07325 3.08169 3.08967 3.09655 3.10596 3.11430 3.12475 3.12594 3.13388 3.14678 3.15620 3.16222 3.16617 3.17486 3.18031 3.18263 3.18492 3.19353 3.20761 3.21377 3.21879 3.22529 3.22852 3.23001 3.23941 3.25221 3.25296 3.26313 3.26923 3.27697 3.28252 3.29054 3.29475 3.29989 3.30845 3.31025 3.31869 3.32478 3.32660 3.33480 3.34347 3.35107 3.36051 3.36658 3.38192 3.39002 3.39792 3.40039 3.40660 3.41409 3.41680 3.41754 3.43458 3.44239 3.45224 3.45388 3.45594 3.46187 3.47031 3.47799 3.48398 3.49382 3.49837 3.50319 3.51075 3.51669 3.52804 3.53995 3.54688 3.55116 3.57067 3.58058 3.59093 3.59718 3.61196 3.61318 3.62647 3.63073 3.63571 3.64412 3.65247 3.66405 3.67021 3.68443 3.68578 3.68785 3.69674 3.70637 3.71301 3.72611 3.73665 3.74148 3.74675 3.75087 3.76223 3.78110 3.79019 3.80042 3.80587 3.81126 3.82311 3.82842 3.84724 3.86102 3.89128 3.89590 3.90740 3.91633 3.94661 3.95417 3.98347 3.99727 4.00489 4.02371 4.03413 4.04609 4.07178 4.10094 4.10870 4.13678 4.13711 4.15230 4.16472 4.17168 4.18817 4.19142 4.19783 4.21476 4.22114 4.24047 4.25559 4.27154 4.27299 4.28017 4.29207 4.30085 4.30807 4.30868 4.31617 4.31842 4.32709 4.33259 4.34352 4.34909 4.35391 4.35879 4.36565 4.36958 4.37857 4.38742 4.39682 4.41422 4.43038 4.43614 4.44199 4.44527 4.44917 4.46868 4.47934 4.48276 4.49066 4.49517 4.50277 4.50569 4.51758 4.52367 4.54022 4.55562 4.56273 4.56811 4.58279 4.58676 4.59476 4.59883 4.60391 4.61165 4.61621 4.62065 4.63454 4.63927 4.66225 4.67482 4.68514 4.69009 4.69564 4.70795 4.71833 4.72556 4.74115 4.74366 4.75108 4.75860 4.76632 4.77237 4.77893 4.78335 4.78896 4.79223 4.80745 4.81613 4.82818 4.83860 4.84232 4.87170 4.88377 4.89337 4.90332 4.91503 4.92087 4.93574 4.94318 4.96118 4.98345 4.99737 5.00425 5.02270 5.02778 5.04688 5.08866 5.11411 5.11630 5.14998 5.16305 5.18323 5.19909 5.20759 5.21134 5.21881 5.23976 5.26325 5.30625 5.31274 5.32707 5.38794 5.40524 5.40859 5.47307 5.50925 5.54292 5.56287 5.60272 5.61762 5.65493 5.68640 5.69850 5.73116 5.74501 5.74801 5.79434 5.83410 5.85412 5.87890 5.89516 5.91688 5.93961 5.94790 5.95307 5.96497 5.97514 6.01824 6.04247 6.08769 6.16083 6.24333 6.39673 6.43646 6.44095 6.47950 6.49021 6.51658 6.53883 6.54843 6.55389 6.57643 6.58518 6.59405 6.59904 6.60881 6.61736 6.61861 6.63239 6.64327 6.65871 6.67289 6.70561 6.71391 6.72417 6.73567 6.73881 6.74311 6.75731 6.79262 6.80832 6.84011 6.84365 6.86232 6.87103 6.88726 6.89813 6.90901 6.95464 7.04733 7.09325 7.10470 7.11094 7.13469 7.13751 7.15232 7.15530 7.16096 7.17210 7.18377 7.19762 7.21823 7.22159 7.23362 7.24553 7.26016 7.26552 7.28379 7.28688 7.29793 7.32075 7.33744 7.33977 7.34716 7.35138 7.35409 7.36801 7.37834 7.39760 7.40629 7.40967 7.42114 7.43930 7.44775 7.45036 7.45095 7.45907 7.46350 7.46743 7.48123 7.49424 7.50469 7.51142 7.53550 7.54889 7.55310 7.56013 7.61363 7.61835 7.62346 7.64456 7.66232 7.66601 7.67124 7.68242 7.69902 7.71321 7.72308 7.73065 7.73510 7.76265 7.84793 7.85339 7.86208 7.87184 7.91600 7.93621 7.95232 7.96017 7.97040 7.97449 7.97946 7.98896 7.99327 8.02317 8.06573 8.09132 8.10253 8.12355 8.13293 8.19677 8.21967 8.24834 8.25671 8.27536 8.29459 8.30053 8.33213 8.35845 8.37706 8.40014 8.41522 8.43952 8.46208 8.49329 8.50957 8.55632 8.70413 8.76523 8.82004 9.01149 9.09774 9.13290 9.38160 9.38238 10.25740 10.27299 10.57918 10.70830 10.89287 10.90468 10.93551 11.21163 11.29475 11.43406 14.48081 14.56554 14.56942 15.03927 15.10715 17.53986 17.65893 17.95595 17.96567 17.98867 18.07481 19.29459 19.30266 19.32269 19.32594 19.35179 19.35288 19.35810 19.37114 19.37959 19.38202 19.39297 19.40834 19.44341 19.46551 19.46804 19.48098 19.62517 19.72994 19.84287 19.86335 24.01043 24.11256 24.26780 24.33737 24.42531 24.50127 24.74009 24.94700 24.95897 24.98662 25.00130 25.34270 25.36655 25.36751 25.41474 25.41652 25.50388 25.79211 25.79789 36.20042 37.04086 50.29223 66.97594 67.01857 67.03158 67.05680 189.57242 189.81398 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 S S F F F F O N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.626826 -0.759890 -0.532531 -0.447580 -0.435691 -0.565760 -0.621073 -0.093525 -1.267404 0.260567 -0.405470 0.742769 0.079401 0.186066 0.512034 -0.002490 -0.285395 -0.242360 -0.211728 0.804019 -0.572561 0.263758 -0.045716 0.795398 -0.124758 -0.240513 1.545256 -0.247238 0.185389 0.154295 0.186278 0.204491 0.171219 0.160879 0.155947 0.152606 0.284881 0.164027 0.169543 0.191169 0.168089 0.190425 -0.00000 3.3068 1.9258 8.4537 9.2795 -144.8332 -174.7583 -180.0016 -1.4698 13.1239 -12.1816 21.6978 -8.2273 -13.4705 -1.4698 13.1239 -12.1816 -82.6781 94.6444 139.5989 53.4257 7.7105 0.6180 0.7220 5.4716 14.0722 -15.1107 -7260.7808 -3709.9310 -2122.1615 -140.9551 -52.9954 -0.8288 -7.6429 198.0149 -78.2794 -1986.4935 -1664.8208 -941.0292 -94.2034 -20.1090 -34.9680 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 APULGAR 2023-02-07T00:00:00.000 0 Single Point flutianil CONF10 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2113.4866224 RMSD=4.473e-09 Dipole=-1.3595444,0.1839366,3.3832674 Quadrupole=16.2960032,-1.5803691,-14.7156341,-4.1380857,-8.4144089,6.8679959 PG=C01 [X(C19H14F4N2O1S2)] 0 -0.440263325 2.824349583 1.2183926199 0 0.917497643 2.1425207655 -1.5826989029 0 3.7997795675 2.3709632187 -1.9230796538 0 1.6770760533 -1.8421091025 2.142916945 0 1.8297255223 -3.0726205587 0.3602200012 0 3.5680036871 -2.7872305047 1.6332439378 0 -1.7687313662 -1.4722181461 0.8943123606 0 -2.3297355118 1.1552965393 0.6314499979 0 -1.4880160824 -0.2437066098 -2.9080856602 0 -2.8097146473 1.7886947327 1.8748326559 0 -1.5703425986 2.3075908289 2.5824234973 0 -1.1953535889 1.6620125879 0.1130121419 0 -3.1519868721 0.1873185938 -0.0258696835 0 -2.8515125454 -1.1784222602 0.1290488284 0 -0.6148358292 1.3741713247 -1.1164306292 0 -4.2421498033 0.5949063214 -0.7855065508 0 -3.6571846427 -2.1228380628 -0.5125407652 0 -5.045782048 -0.3495056053 -1.4199479089 0 -4.742163746 -1.7017886183 -1.281545369 0 2.1455805391 1.0019369792 -0.9346951658 0 1.8458049946 -0.1264646774 -0.175772752 0 2.8754704706 -0.9396301902 0.3016061929 0 3.4922533911 1.2699169333 -1.1881760012 0 -1.1401083454 0.4798778083 -2.0677556999 0 4.2112269544 -0.6517571114 0.0318998776 0 4.5218960583 0.4743780897 -0.7262803309 0 2.5002461214 -2.150041703 1.1034260559 0 -1.425731557 -2.8522904547 1.0909311731 0 -3.3337925606 1.0429415613 2.4731075799 0 -3.5027280897 2.5993523041 1.6260159838 0 -1.7806128214 3.1679414743 3.2159520315 0 -1.0759277669 1.5278378504 3.1623031114 0 -4.4400541156 1.6557932481 -0.8886493105 0 -3.4414145818 -3.1789024938 -0.4274078659 0 -5.8883642684 -0.0318919313 -2.0222800302 0 -5.35273683 -2.4476417835 -1.7784833029 0 0.8125960456 -0.369938218 0.0417598769 0 5.0026693193 -1.2881471363 0.4038914858 0 5.5460330341 0.7386110066 -0.9589977561 0 -1.1550912775 -3.3256295114 0.1433095801 0 -2.2505835656 -3.3964063061 1.5607052242 0 -0.5677433343 -2.8472032703 1.758081362