Gaussian 16 GINC-CIBELES2-322 APULGAR Optimization flutianil CONF5 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:-.2026,2.2843,1.7882;.8653,2.2234,-1.1304;3.628,2.6908,-1.4704;1.8779,-3.1263,-.3752;3.8454,-3.2194,.4858;2.1979,-2.4592,1.6425;-1.7855,-1.6188,.7431;-2.2837,1.0003,1.0157;-1.6407,.1332,-2.7233;-2.4388,1.0398,2.4686;-1.6125,2.2174,2.9387;-1.1219,1.471,.5471;-3.1551,.1921,.2419;-2.8875,-1.1773,.1201;-.6116,1.3741,-.7311;-4.253,.7584,-.3801;-3.7447,-1.9648,-.6413;-5.1,-.027,-1.1479;-4.8376,-1.3824,-1.2702;2.1342,1.0357,-.7889;1.9255,-.2491,-.3173;3.0114,-1.0899,-.0876;3.4418,1.446,-1.0143;-1.2178,.6774,-1.7937;4.3083,-.6544,-.3143;4.526,.6329,-.784;2.741,-2.4724,.4152;-1.4765,-3.0002,.6785;-2.0858,.1039,2.9087;-3.4905,1.1684,2.7195;-2.1645,3.1546,2.8801;-1.2458,2.0826,3.9537;-4.4299,1.821,-.2706;-3.5679,-3.0244,-.7661;-5.9531,.4154,-1.6438;-5.4899,-2.0068,-1.8671;.9129,-.59,-.1326;5.1597,-1.2946,-.1332;5.5287,.9944,-.9701;-.5858,-3.1425,1.2839;-1.2709,-3.3228,-.3445;-2.2806,-3.613,1.0932; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4732879/Gau-27880.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4732879/" 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 CONF5 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 1.821 1.7455 1.7499 1.7713 1.3387 1.3406 1.3352 1.3422 1.3408 1.417 1.4617 1.3383 1.4182 1.1573 1.5134 1.0928 1.0888 1.0892 1.0876 1.3797 1.4006 1.3831 1.3908 1.4078 1.3869 1.0828 1.3889 1.0815 1.386 1.0814 1.0824 1.3845 1.3888 1.3925 1.0843 1.3866 1.4957 1.3747 1.3875 1.0806 1.082 1.0864 1.0922 1.0927 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 91.3931 103.604 118.6203 115.5031 119.5123 122.8766 105.777 110.0561 109.5502 111.4081 111.3342 108.6831 104.773 109.0714 109.4578 112.0938 112.178 109.1361 111.8516 119.777 128.3697 119.1632 119.9823 120.8546 116.0105 125.0668 118.9098 119.3059 115.5546 125.083 120.1234 119.0805 120.7894 119.6976 121.1403 119.1556 119.1409 120.2673 120.5918 121.2691 118.8213 119.9094 125.4456 116.4296 118.1244 119.9341 119.3816 120.6842 120.844 118.2013 120.9542 117.4474 119.8279 122.7244 119.5707 121.5629 118.8664 118.7996 120.2912 120.9089 106.9076 106.4641 111.6548 106.9712 112.6636 111.8055 106.321 111.8218 111.6564 109.204 108.5651 109.1661 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -2 179.5543 estimate D2E/DX2|estimate D2E/DX2 175.1317 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 24.8562 -95.3255 145.3338 -9.4309 171.0032 91.2396 -91.3554 0.0353 -179.7369 178.7564 -2.5732 -177.2155 63.6771 -58.9724 29.4981 -90.9616 149.598 -166.5279 73.0124 -46.428 -10.4817 169.0377 -173.8589 5.6604 -81.9108 98.0535 80.8302 -99.2054 -33.2205 84.9271 -151.8748 86.3535 -155.4989 -32.3008 -152.1455 -33.9979 89.2002 -6.838 176.0231 173.676 -3.4629 -1.1756 -179.9324 178.8603 0.1035 179.3955 0.324 -0.6408 -179.7123 -178.2005 0.865 0.4344 179.4999 0.6272 -179.3465 179.6826 -0.2911 -0.4476 179.4025 -179.5317 0.3184 -0.0862 -179.9347 179.8874 0.0389 179.9996 0.1308 -0.2317 179.8995 -0.2171 179.5423 179.9933 -0.2473 0.5614 -179.6923 -179.5716 0.1747 -0.4124 179.5542 179.8483 -0.1851 54.1965 174.5202 -64.9656 -126.0575 -5.7338 114.7804 -179.8518 -0.0327 0.3943 -179.7866 -0.0589 -179.8769 179.9736 0.1557 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3099.7497497200 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= 1.34D-06 NBF= 716 NBsUse= 710 1.00D-06 EigRej= 8.98D-07 NBFU= 710 Berny optimization. local minimum Step number 55 out of a maximum of 223 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00025 0.00436 0.00459 0.00525 0.00967 0.01289 0.01598 0.01747 0.01819 0.01917 0.02052 0.02099 0.02112 0.02156 0.02231 0.02238 0.02254 0.02257 0.02265 0.02277 0.02288 0.02293 0.02316 0.02341 0.02370 0.02425 0.02533 0.02844 0.04487 0.04775 0.05641 0.05763 0.06031 0.07565 0.08696 0.09237 0.09912 0.10182 0.10735 0.10790 0.11049 0.11404 0.11871 0.11985 0.14890 0.15793 0.15939 0.15949 0.15999 0.16007 0.16027 0.16053 0.16089 0.17040 0.20906 0.21594 0.22005 0.22032 0.22381 0.22810 0.23371 0.23677 0.24158 0.24315 0.24584 0.24848 0.24948 0.25028 0.25170 0.25209 0.25411 0.25580 0.26213 0.26807 0.27417 0.29588 0.29805 0.30397 0.32844 0.34060 0.34392 0.34586 0.34663 0.34899 0.34944 0.35068 0.35229 0.35439 0.35655 0.35664 0.35710 0.35755 0.35848 0.35965 0.36653 0.38554 0.42662 0.42976 0.43130 0.43606 0.43859 0.44395 0.45559 0.46391 0.47056 0.47585 0.47710 0.48054 0.48239 0.48618 0.49428 0.49944 0.52836 0.53815 0.56091 0.57647 0.59671 0.67535 1.29066 1.44627 -4.65895351e-11 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 3.48538 3.34486 3.35792 3.39665 2.56829 2.57083 2.55387 2.57402 2.56639 2.71297 2.79140 2.55454 2.70692 2.19599 2.86810 2.06820 2.06022 2.06045 2.05765 2.62443 2.65968 2.62442 2.63917 2.66087 2.63319 2.04845 2.63662 2.04341 2.63195 2.04721 2.04934 2.63138 2.63886 2.63843 2.04797 2.63194 2.83417 2.60907 2.63183 2.04372 2.04652 2.05430 2.06556 2.06759 1.59259 1.79221 2.06826 2.00962 2.06608 2.15236 1.84749 1.90485 1.90281 1.95031 1.94997 1.90677 1.82375 1.89401 1.90271 1.95667 1.96351 1.91917 1.94607 2.10515 2.23194 2.08154 2.09364 2.10789 2.02386 2.18259 2.07656 2.09946 2.00004 2.18356 2.09688 2.07172 2.11445 2.08974 2.10497 2.08834 2.08059 2.09788 2.10470 2.11464 2.07485 2.09369 2.17204 2.06039 2.05074 2.09419 2.09048 2.09851 2.11850 2.05701 2.10767 2.06205 2.07037 2.15076 2.07859 2.11051 2.09408 2.07359 2.08583 2.12377 1.85996 1.84628 1.95886 1.85896 1.97432 1.95678 1.84209 1.93605 1.93393 1.91592 1.91255 1.92173 3.12957 3.04975 0.44021 -1.65020 2.54292 -0.14771 3.00012 1.58972 -1.53554 -0.05744 3.09115 3.11288 -0.04891 -3.09657 1.11250 -1.02759 0.55668 -1.54490 2.65678 -2.92347 1.25812 -0.82338 -0.21694 2.91785 -3.00127 0.13352 -1.34943 1.77626 1.42409 -1.73341 -0.60592 1.44186 -2.66755 1.46578 -2.76963 -0.59585 -2.67498 -0.62720 1.54657 -0.07467 3.04877 3.07428 -0.08546 -0.02694 3.13356 3.13070 0.00801 -3.13827 0.02062 -0.01283 -3.13713 -3.11884 0.00511 0.00200 3.12595 0.00748 -3.12805 3.13135 -0.00418 -0.00729 3.13097 -3.13141 0.00685 0.00256 -3.13567 3.13806 -0.00017 -3.13320 0.00747 0.00143 -3.14108 -0.00437 3.13466 -3.13945 -0.00043 -0.00200 -3.13974 3.14051 0.00278 0.00150 -3.14000 3.13912 -0.00238 1.06851 -3.10928 -1.00673 -2.06925 0.03614 2.13870 3.13896 -0.00213 -0.00005 -3.14114 -0.00047 3.14061 3.14103 -0.00108 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 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2.57002 2.55452 2.57505 2.56605 2.71194 2.79118 2.55394 2.70702 2.19622 2.86888 2.06836 2.06026 2.06056 2.05770 2.62468 2.65947 2.62427 2.63914 2.66090 2.63335 2.04848 2.63671 2.04353 2.63217 2.04722 2.04937 2.63118 2.63952 2.63864 2.04787 2.63171 2.83438 2.60900 2.63205 2.04379 2.04656 2.05459 2.06567 2.06781 1.59268 1.79375 2.06801 2.01082 2.06471 2.15400 1.84840 1.90466 1.90252 1.95093 1.94931 1.90640 1.82451 1.89436 1.90278 1.95649 1.96292 1.91884 1.94641 2.10443 2.23232 2.08032 2.09466 2.10806 2.02358 2.18263 2.07681 2.09904 2.00189 2.18217 2.09661 2.07186 2.11459 2.08946 2.10485 2.08874 2.08071 2.09778 2.10468 2.11465 2.07482 2.09371 2.17275 2.05959 2.05084 2.09405 2.09013 2.09900 2.11876 2.05765 2.10678 2.06209 2.07056 2.15053 2.07844 2.11056 2.09418 2.07375 2.08585 2.12358 1.86036 1.84642 1.95874 1.85832 1.97377 1.95756 1.84190 1.93628 1.93425 1.91615 1.91242 1.92130 3.13217 3.04755 0.43919 -1.65160 2.54167 -0.15072 2.99870 1.58674 -1.54163 -0.02375 3.12282 3.11574 -0.04566 -3.10127 1.10752 -1.03240 0.54960 -1.55314 2.64927 -2.92582 1.25463 -0.82614 -0.21063 2.92242 -2.99931 0.13374 -1.35729 1.76617 1.42123 -1.73850 -0.60163 1.44692 -2.66351 1.47074 -2.76390 -0.59115 -2.67053 -0.62197 1.55078 -0.08134 3.04558 3.06948 -0.08678 -0.02829 3.13184 3.13158 0.00853 -3.13636 0.02238 -0.01320 -3.13764 -3.11956 0.00453 0.00167 3.12576 0.00749 -3.12789 3.13150 -0.00388 -0.00731 3.13087 -3.13156 0.00662 0.00274 -3.13541 3.13809 -0.00005 -3.13535 0.00502 0.00129 -3.14153 -0.00417 3.13463 -3.14114 -0.00234 0.00055 3.14089 -3.13980 0.00053 -0.00147 -3.14111 3.14142 0.00177 1.01978 3.12520 -1.05609 -2.12306 -0.01764 2.08425 3.14025 -0.00133 0.00146 -3.14012 0.00048 -3.14113 3.14014 -0.00147 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.161504 0.027795 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.530706e-05 Optimization completed on the basis of negligible forces. -- 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 1.8444 1.77 1.7769 1.7974 1.3591 1.3604 1.3514 1.3621 1.3581 1.4356 1.4771 1.3518 1.4324 1.1621 1.5177 1.0944 1.0902 1.0903 1.0889 1.3888 1.4074 1.3888 1.3966 1.4081 1.3934 1.084 1.3952 1.0813 1.3928 1.0833 1.0845 1.3925 1.3964 1.3962 1.0837 1.3928 1.4998 1.3807 1.3927 1.0815 1.083 1.0871 1.093 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 91.2485 102.6861 118.5026 115.1426 118.3774 123.3209 105.8534 109.14 109.0231 111.7448 111.7251 109.2496 104.493 108.5187 109.0171 112.109 112.5008 109.9602 111.5018 120.6165 127.8806 119.2634 119.9569 120.7733 115.9585 125.0534 118.9783 120.2903 114.5938 125.1086 120.1422 118.701 121.1492 119.7332 120.6059 119.6532 119.209 120.1996 120.5905 121.1598 118.8801 119.9598 124.4489 118.0514 117.4986 119.9885 119.7755 120.236 121.3811 117.8577 120.7608 118.147 118.6232 123.2297 119.0943 120.9236 119.9821 118.8078 119.5094 121.6829 106.5678 105.7838 112.2344 106.5105 113.1203 112.1153 105.5442 110.9274 110.8059 109.7744 109.5813 110.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1 179.3111 -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 25.2223 -94.5497 145.6988 -8.4634 171.8943 91.0845 -87.9797 -3.2912 177.1098 178.3547 -2.8026 -177.4204 63.7418 -58.8767 31.8956 -88.5164 152.2222 -167.5027 72.0852 -47.1762 -12.4296 167.1804 -171.9598 7.6502 -77.3165 101.772 81.5946 -99.3169 -34.7167 82.6122 -152.8396 83.983 -158.6881 -34.1399 -153.2649 -35.936 88.6122 -4.2782 174.6817 176.1434 -4.8968 -1.5434 179.5396 179.3757 0.4587 -179.8098 1.1813 -0.7353 -179.7442 -178.6961 0.293 0.1145 179.1036 0.4286 -179.2239 179.4129 -0.2396 -0.4177 179.3916 -179.4166 0.3927 0.1466 -179.6607 179.7976 -0.0096 -179.5192 0.4281 0.0818 -179.9709 -0.2503 179.6025 -179.8775 -0.0246 -0.1148 180.1064 -180.0619 0.1593 0.0857 -179.9085 179.8582 -0.1361 61.2209 181.8511 -57.6814 -118.5593 2.0709 122.5384 179.8493 -0.122 -0.0029 -179.9742 -0.0267 -180.0561 179.9676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0522953624 PCM SMD-Coulomb. 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0.2176186 0.1264222 0.1047772 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= 739 739 739 739 739 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= 9.42D-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 1.38903019e+00 4.08297862e-01 3.33133185e+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 0.010788734 0.005829983 0.005153671 0.001169047 0.010759375 -0.006626092 0.005347768 0.013737139 -0.005308981 -0.011351819 -0.008681993 -0.008591226 0.012411081 -0.009218525 0.001695932 -0.007169890 -0.001055373 0.015142363 0.008829366 0.002775078 0.006691310 -0.003904564 0.000652090 0.000494758 -0.003286998 -0.005187487 -0.008823275 -0.002907204 -0.000830948 0.007061658 -0.003505947 0.001906585 0.006945991 0.002420257 0.000567159 -0.001821039 -0.003347746 -0.000758144 -0.001335117 -0.006502492 0.001118186 -0.003366960 -0.005941731 -0.004085913 -0.005871279 -0.001964109 0.004426585 0.000089956 -0.000491039 -0.005729578 -0.001213382 -0.004100935 0.001972861 -0.001762495 -0.002808519 -0.002990070 -0.002585296 0.000195125 -0.000861675 0.000100863 -0.005107342 -0.003831487 0.001490164 -0.000426044 0.001602385 -0.000540150 0.000650720 -0.008650689 0.003303042 0.003624471 0.004419217 0.007310032 0.005217725 -0.002610917 0.000825035 0.005071924 0.001345825 -0.000955649 0.004039938 0.013418098 -0.005939412 0.003805898 -0.010677443 0.000464610 0.000821576 -0.002101255 -0.000782883 -0.001338087 -0.000126567 -0.000292641 -0.000562707 0.001028165 -0.000890211 0.000643586 -0.000217703 0.000942141 0.000561150 0.001037403 0.000401605 0.000842079 0.000285221 0.000376486 -0.001038639 0.000659796 -0.000732245 -0.000875473 -0.000862960 -0.000895385 0.000149397 -0.000762213 0.000007520 -0.000399928 -0.001903762 0.000444920 0.000259228 0.001380409 -0.000460452 0.001715098 0.000939265 0.000756835 0.000332772 0.001031983 -0.001761737 -0.001865729 0.000251893 0.000857013 0.015142363 0.004646512 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2113.36407588677 -2113.38341361281 -0.019337726038 -2113.38325916059 0.000154452218 -2113.38371126425 -0.000452103654 -2113.38372994561 -0.000018681367 -2113.38373773469 -0.000007789079 -2113.38373834255 -0.000000607853 -2113.38373838340 -0.000000040850 -2113.38373839087 -0.000000007471 -2113.38373839180 -0.000000000932 -2113.38373839173 0.000000000070 -2113.38373839170 0.000000000024 -2113.38373839158 0.000000000120 -2113.38373839161 -0.000000000025 -2113.38373839 14 2.107291403711e+03 -1.116343041223e+04 3.851323993590e+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) PT843199.800S Tue Feb 7 14:45:50 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 -0.350411 -0.238901 -0.164667 -0.078848 -0.157427 -0.075346 -0.078004 0.699402 -0.344357 0.037233 -0.642893 0.333357 -0.159694 0.047221 1.048163 -0.089970 -0.368435 -0.265946 -0.325404 0.108953 -0.382219 0.151634 -0.173624 -0.859843 -0.543804 -0.086872 0.575191 -0.310209 0.198149 0.211059 0.250915 0.247649 0.160888 0.167997 0.158478 0.162277 0.241906 0.174608 0.176209 0.187448 0.186719 0.171417 -0.00000 -88.87834 -88.87685 -24.72433 -24.71946 -24.71876 -24.70763 -19.16535 -14.37449 -14.30506 -10.43896 -10.28327 -10.27968 -10.24843 -10.23022 -10.22318 -10.22289 -10.22136 -10.21708 -10.21512 -10.21419 -10.21354 -10.20346 -10.20047 -10.19686 -10.18569 -10.18398 -10.17992 -10.17550 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4.14595 4.15189 4.15549 4.16735 4.20857 4.21347 4.23688 4.24379 4.69590 4.70379 4.83848 4.85086 4.85285 4.87416 4.90087 4.94180 5.04779 5.11775 5.49556 5.80684 6.30098 6.32487 6.35080 6.37908 6.39651 6.41136 6.46201 6.48385 6.50438 6.70669 6.73051 6.75923 7.99446 8.06976 17.34714 17.40314 17.48627 17.51592 17.56527 17.59698 23.47158 23.59081 23.62510 23.66891 23.84942 23.89268 23.89334 23.94399 23.94781 23.95565 23.97020 24.00788 24.04002 24.06154 24.07722 24.09252 24.16671 24.19004 24.48594 35.59639 35.89529 49.98900 66.74663 66.77153 66.79248 66.82917 189.17507 189.26234 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 -0.341925 -0.182514 -0.178775 -0.077380 -0.155993 -0.086613 -0.081178 0.699477 -0.353426 0.023805 -0.620462 0.378502 -0.260723 0.078639 0.883836 -0.058659 -0.373716 -0.266486 -0.331680 0.163250 -0.354144 0.191751 -0.199980 -0.778148 -0.519285 -0.104829 0.480829 -0.310437 0.201968 0.211694 0.251587 0.249239 0.163022 0.169738 0.160855 0.164680 0.253956 0.178079 0.180399 0.188784 0.188309 0.173953 -0.00000 1.41765264e+00 6.22068732e-01 3.28355646e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.6033 1.5811 8.3460 9.2271 -144.2447 -173.8972 -181.2248 -2.1511 12.9803 -11.9702 22.2109 -7.4417 -14.7692 -2.1511 12.9803 -11.9702 -84.7988 89.8111 134.9279 60.9874 4.9832 0.3011 7.2449 -1.0590 21.4832 -14.9609 -7268.6931 -3721.5689 -2124.7415 -133.1242 -65.2678 -19.6738 -22.1840 188.0808 -70.3771 -1996.8340 -1649.1820 -930.3643 -100.6982 -10.6479 -50.0867 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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 -2113.3837384 1.497E-9 1.733E-6 15.102199,-4.7367772,-10.3654218,-2.2803767,-10.818461,9.2526042 C01 [X(C19H14F4N2O1S2)] 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Gaussian 16 GINC-CIBELES2-322 APULGAR Optimization flutianil CONF5 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:-.2326,2.3679,1.8708;.9042,2.3574,-1.1082;3.7625,2.6466,-1.564;1.7418,-3.1266,-.4054;3.6495,-3.2256,.6322;1.9129,-2.3706,1.6228;-1.7111,-1.5828,.7739;-2.2917,1.0451,1.0195;-1.5731,.2593,-2.7388;-2.4339,.9974,2.4891;-1.6654,2.1941,3.019;-1.1263,1.5636,.5718;-3.133,.1996,.2263;-2.8283,-1.1705,.1211;-.6103,1.5145,-.7166;-4.2457,.7311,-.4125;-3.6581,-1.9912,-.6459;-5.0689,-.0886,-1.1818;-4.7664,-1.4436,-1.2929;2.1477,1.0948,-.8077;1.8747,-.1772,-.3112;2.9162,-1.0836,-.1035;3.4808,1.4077,-1.0813;-1.1855,.8124,-1.7931;4.2379,-.7466,-.3852;4.5218,.5229,-.8826;2.5678,-2.4411,.4305;-1.3687,-2.9764,.7328;-2.0207,.0539,2.8591;-3.4921,1.0515,2.7456;-2.2546,3.1106,2.9789;-1.2929,2.0357,4.0299;-4.4464,1.7917,-.3122;-3.4405,-3.0446,-.7566;-5.93,.3275,-1.6908;-5.3957,-2.0916,-1.8929;.8527,-.4594,-.0866;5.0388,-1.455,-.2228;5.5342,.8294,-1.1151;-.4808,-3.0767,1.352;-1.1447,-3.2935,-.289;-2.176,-3.5874,1.1477; Optimization flutianil CONF5 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/CONF5/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 1.8444 1.77 1.7769 1.7974 1.3591 1.3604 1.3514 1.3621 1.3581 1.4356 1.4771 1.3518 1.4324 1.1621 1.5177 1.0944 1.0902 1.0903 1.0889 1.3888 1.4074 1.3888 1.3966 1.4081 1.3934 1.084 1.3952 1.0813 1.3928 1.0833 1.0845 1.3925 1.3964 1.3962 1.0837 1.3928 1.4998 1.3807 1.3927 1.0815 1.083 1.0871 1.093 1.0941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 91.2485 102.6861 118.5026 115.1426 118.3774 123.3209 105.8534 109.14 109.0231 111.7448 111.7251 109.2496 104.493 108.5187 109.0171 112.109 112.5008 109.9602 111.5018 120.6165 127.8806 119.2634 119.9569 120.7733 115.9585 125.0534 118.9783 120.2903 114.5938 125.1086 120.1422 118.701 121.1492 119.7332 120.6059 119.6532 119.209 120.1996 120.5905 121.1598 118.8801 119.9598 124.4489 118.0514 117.4986 119.9885 119.7755 120.236 121.3811 117.8577 120.7608 118.147 118.6232 123.2297 119.0943 120.9236 119.9821 118.8078 119.5094 121.6829 106.5678 105.7838 112.2344 106.5105 113.1203 112.1153 105.5442 110.9274 110.8059 109.7744 109.5813 110.1072 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -2 179.3111 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 174.7376 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 25.2223 -94.5497 145.6988 -8.4634 171.8943 91.0845 -87.9797 -3.2912 177.1098 178.3547 -2.8026 -177.4204 63.7418 -58.8767 31.8956 -88.5164 152.2222 -167.5027 72.0852 -47.1762 -12.4296 167.1804 -171.9598 7.6502 -77.3165 101.772 81.5946 -99.3169 -34.7167 82.6122 -152.8396 83.983 -158.6881 -34.1399 -153.2649 -35.936 88.6122 -4.2782 174.6817 176.1434 -4.8968 -1.5434 179.5396 179.3757 0.4587 -179.8098 1.1813 -0.7353 -179.7442 -178.6961 0.293 0.1145 179.1036 0.4286 -179.2239 179.4129 -0.2396 -0.4177 179.3916 -179.4166 0.3927 0.1466 -179.6607 179.7976 -0.0096 -179.5192 0.4281 0.0818 -179.9709 -0.2503 179.6025 -179.8775 -0.0246 -0.1148 -179.8936 179.9381 0.1593 0.0857 -179.9085 179.8582 -0.1361 61.2209 -178.1489 -57.6814 -118.5593 2.0709 122.5384 179.8493 -0.122 -0.0029 -179.9742 -0.0267 179.9439 179.9676 -0.0618 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00043 0.00376 0.00406 0.00419 0.00683 0.00800 0.01267 0.01420 0.01494 0.01595 0.01725 0.01745 0.01867 0.01915 0.01927 0.01993 0.02059 0.02115 0.02266 0.02322 0.02423 0.02548 0.02748 0.02815 0.02866 0.02996 0.03237 0.03335 0.03923 0.04164 0.04314 0.04713 0.05194 0.07003 0.07434 0.08469 0.08499 0.08615 0.09631 0.10122 0.10262 0.10738 0.10809 0.11270 0.11378 0.11921 0.12013 0.12148 0.12252 0.12310 0.12774 0.12822 0.13576 0.15381 0.15662 0.16824 0.17608 0.18149 0.18403 0.18540 0.18626 0.18824 0.18963 0.19080 0.19292 0.19862 0.20743 0.21185 0.21812 0.22315 0.22634 0.23055 0.23554 0.24000 0.24381 0.25003 0.26047 0.27522 0.28566 0.30632 0.31114 0.31124 0.32139 0.32719 0.32880 0.33147 0.33246 0.33787 0.34340 0.34496 0.34670 0.34758 0.34899 0.35550 0.35630 0.35872 0.35950 0.35984 0.36216 0.36443 0.36573 0.37765 0.39295 0.39831 0.40770 0.41169 0.43062 0.44377 0.45619 0.46088 0.46647 0.46654 0.47297 0.49551 0.49970 0.51240 0.53325 0.65099 1.13451 1.16175 Angle between quadratic step and forces= 83.80 degrees. 1 2 0.00009707 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.48538 3.34486 3.35792 3.39665 2.56829 2.57083 2.55387 2.57402 2.56639 2.71297 2.79140 2.55454 2.70692 2.19599 2.86810 2.06820 2.06022 2.06045 2.05765 2.62443 2.65968 2.62442 2.63917 2.66087 2.63319 2.04845 2.63662 2.04341 2.63195 2.04721 2.04934 2.63138 2.63886 2.63843 2.04797 2.63194 2.83417 2.60907 2.63183 2.04372 2.04652 2.05430 2.06556 2.06759 1.59259 1.79221 2.06826 2.00962 2.06608 2.15236 1.84749 1.90485 1.90281 1.95031 1.94997 1.90677 1.82375 1.89401 1.90271 1.95667 1.96351 1.91917 1.94607 2.10515 2.23194 2.08154 2.09364 2.10789 2.02386 2.18259 2.07656 2.09946 2.00004 2.18356 2.09688 2.07172 2.11445 2.08974 2.10497 2.08834 2.08059 2.09788 2.10470 2.11464 2.07485 2.09369 2.17204 2.06039 2.05074 2.09419 2.09048 2.09851 2.11850 2.05701 2.10767 2.06205 2.07037 2.15076 2.07859 2.11051 2.09408 2.07359 2.08583 2.12377 1.85996 1.84628 1.95886 1.85896 1.97432 1.95678 1.84209 1.93605 1.93393 1.91592 1.91255 1.92173 3.12957 3.04975 0.44021 -1.65020 2.54292 -0.14771 3.00012 1.58972 -1.53554 -0.05744 3.09115 3.11288 -0.04891 -3.09657 1.11250 -1.02759 0.55668 -1.54490 2.65678 -2.92347 1.25812 -0.82338 -0.21694 2.91785 -3.00127 0.13352 -1.34943 1.77626 1.42409 -1.73341 -0.60592 1.44186 -2.66755 1.46578 -2.76963 -0.59585 -2.67498 -0.62720 1.54657 -0.07467 3.04877 3.07428 -0.08546 -0.02694 3.13356 3.13070 0.00801 -3.13827 0.02062 -0.01283 -3.13713 -3.11884 0.00511 0.00200 3.12595 0.00748 -3.12805 3.13135 -0.00418 -0.00729 3.13097 -3.13141 0.00685 0.00256 -3.13567 3.13806 -0.00017 -3.13320 0.00747 0.00143 -3.14108 -0.00437 3.13466 -3.13945 -0.00043 -0.00200 -3.13974 3.14051 0.00278 0.00150 -3.14000 3.13912 -0.00238 1.06851 -3.10928 -1.00673 -2.06925 0.03614 2.13870 3.13896 -0.00213 -0.00005 -3.14114 -0.00047 3.14061 3.14103 -0.00108 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00001 0.00002 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 -0.00009 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 3.48538 3.34486 3.35792 3.39665 2.56829 2.57083 2.55387 2.57402 2.56639 2.71297 2.79140 2.55454 2.70692 2.19599 2.86810 2.06820 2.06022 2.06045 2.05765 2.62443 2.65968 2.62442 2.63917 2.66087 2.63319 2.04845 2.63662 2.04341 2.63195 2.04721 2.04934 2.63138 2.63886 2.63843 2.04797 2.63194 2.83417 2.60907 2.63183 2.04372 2.04652 2.05430 2.06556 2.06759 1.59259 1.79222 2.06827 2.00962 2.06607 2.15236 1.84749 1.90485 1.90281 1.95031 1.94997 1.90676 1.82374 1.89401 1.90271 1.95667 1.96351 1.91917 1.94607 2.10516 2.23194 2.08154 2.09364 2.10789 2.02385 2.18259 2.07656 2.09946 2.00004 2.18355 2.09688 2.07172 2.11445 2.08974 2.10497 2.08834 2.08059 2.09788 2.10470 2.11464 2.07485 2.09369 2.17205 2.06038 2.05074 2.09419 2.09048 2.09851 2.11850 2.05701 2.10767 2.06205 2.07036 2.15076 2.07859 2.11051 2.09408 2.07359 2.08583 2.12377 1.85996 1.84628 1.95886 1.85896 1.97432 1.95678 1.84209 1.93605 1.93393 1.91592 1.91255 1.92173 3.12956 3.04975 0.44022 -1.65020 2.54293 -0.14771 3.00011 1.58978 -1.53550 -0.05741 3.09116 3.11284 -0.04896 -3.09655 1.11252 -1.02757 0.55669 -1.54489 2.65679 -2.92348 1.25812 -0.82338 -0.21694 2.91785 -3.00125 0.13355 -1.34943 1.77624 1.42407 -1.73344 -0.60593 1.44185 -2.66756 1.46577 -2.76964 -0.59586 -2.67499 -0.62721 1.54656 -0.07468 3.04879 3.07426 -0.08546 -0.02695 3.13355 3.13069 0.00800 -3.13826 0.02062 -0.01283 -3.13713 -3.11883 0.00512 0.00200 3.12595 0.00748 -3.12805 3.13135 -0.00418 -0.00729 3.13097 -3.13141 0.00686 0.00255 -3.13567 3.13806 -0.00017 -3.13323 0.00745 0.00142 -3.14109 -0.00436 3.13467 -3.13946 -0.00043 -0.00200 -3.13973 3.14052 0.00279 0.00149 -3.14000 3.13911 -0.00238 1.06841 -3.10937 -1.00682 -2.06934 0.03606 2.13861 3.13897 -0.00212 -0.00005 -3.14114 -0.00047 3.14061 3.14102 -0.00108 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.000615 0.000097 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.636987e-11 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 1.8444 1.77 1.7769 1.7974 1.3591 1.3604 1.3514 1.3621 1.3581 1.4356 1.4771 1.3518 1.4324 1.1621 1.5177 1.0944 1.0902 1.0903 1.0889 1.3888 1.4074 1.3888 1.3966 1.4081 1.3934 1.084 1.3952 1.0813 1.3928 1.0833 1.0845 1.3925 1.3964 1.3962 1.0837 1.3928 1.4998 1.3807 1.3927 1.0815 1.083 1.0871 1.093 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 91.2485 102.6861 118.5026 115.1426 118.3774 123.3209 105.8534 109.14 109.0231 111.7448 111.7251 109.2496 104.493 108.5187 109.0171 112.109 112.5008 109.9602 111.5018 120.6165 127.8806 119.2634 119.9569 120.7733 115.9585 125.0534 118.9783 120.2903 114.5938 125.1086 120.1422 118.701 121.1492 119.7332 120.6059 119.6532 119.209 120.1996 120.5905 121.1598 118.8801 119.9598 124.4489 118.0514 117.4986 119.9885 119.7755 120.236 121.3811 117.8577 120.7608 118.147 118.6232 123.2297 119.0943 120.9236 119.9821 118.8078 119.5094 121.6829 106.5678 105.7838 112.2344 106.5105 113.1203 112.1153 105.5442 110.9274 110.8059 109.7744 109.5813 110.1072 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1 179.3111 -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 25.2223 -94.5497 145.6988 -8.4634 171.8943 91.0845 -87.9797 -3.2912 177.1098 178.3547 -2.8026 -177.4204 63.7418 -58.8767 31.8956 -88.5164 152.2222 -167.5027 72.0852 -47.1762 -12.4296 167.1804 -171.9598 7.6502 -77.3165 101.772 81.5946 -99.3169 -34.7167 82.6122 -152.8396 83.983 -158.6881 -34.1399 -153.2649 -35.936 88.6122 -4.2782 174.6817 176.1434 -4.8968 -1.5434 179.5396 179.3757 0.4587 -179.8098 1.1813 -0.7353 -179.7442 -178.6961 0.293 0.1145 179.1036 0.4286 -179.2239 179.4129 -0.2396 -0.4177 179.3916 -179.4166 0.3927 0.1466 -179.6607 179.7976 -0.0096 -179.5192 0.4281 0.0818 -179.9709 -0.2503 179.6025 -179.8775 -0.0246 -0.1148 -179.8936 179.9381 0.1593 0.0857 -179.9085 179.8582 -0.1361 61.2209 -178.1489 -57.6814 -118.5593 2.0709 122.5384 179.8493 -0.122 -0.0029 -179.9742 -0.0267 179.9439 179.9676 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3091.4830302872 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 -0.0531581842 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 3.188558 0.000000 5.275943 2.908804 0.000000 6.266500 5.591948 6.225374 0.000000 6.920453 6.460369 6.270515 2.173865 0.000000 5.207514 5.552457 6.224820 2.171220 2.174407 0.000000 4.358604 5.089918 7.301610 3.961917 5.608501 3.804575 0.000000 2.591208 4.057476 6.774371 5.975184 7.327155 5.450651 2.702464 0.000000 5.243199 3.632838 5.962195 5.281866 7.126324 6.171864 3.968779 3.906234 0.000000 2.665779 5.092428 7.585627 6.543834 7.634771 5.566739 3.181448 1.477143 5.349367 0.000000 1.844383 4.864560 7.118336 7.186506 7.957327 5.965779 4.394055 2.389634 6.074876 1.517735 0.000000 1.770024 2.752389 5.443781 5.583845 6.763817 5.081281 3.206665 1.351802 3.586193 2.388744 2.583988 0.000000 3.977224 4.768230 7.532634 5.935211 7.609182 5.832436 2.344903 1.432441 3.350910 2.499028 3.732427 2.450850 0.000000 4.724319 5.280927 7.800478 4.998998 6.815235 5.116128 1.358074 2.450263 3.434875 3.234551 4.590260 3.251904 1.407440 0.000000 2.750560 1.776935 4.595754 5.212478 6.514232 5.189791 3.609285 2.462028 2.567416 3.724130 3.940827 1.388789 2.997020 3.581936 0.000000 4.898695 5.445143 8.314146 7.122698 8.892806 7.189692 3.631268 2.442821 3.574448 3.431099 4.535775 3.375230 1.388786 2.430999 3.731197 0.000000 6.088483 6.319652 8.798667 5.523274 7.520582 6.027226 2.444074 3.722872 3.713720 4.500917 5.909238 4.530914 2.415772 1.396591 4.645845 2.794783 0.000000 6.224404 6.454946 9.253163 7.497955 9.441596 7.862568 4.163259 3.720813 3.842635 4.647389 5.868714 4.620527 2.411190 2.808642 4.760841 1.393425 2.428472 0.000000 6.715006 6.829096 9.462784 6.780667 8.815301 7.346678 3.691297 4.202943 3.897097 5.069671 6.437454 5.076425 2.770522 2.414538 5.133729 2.403243 1.395238 1.392771 0.000000 3.802710 1.797429 2.363826 4.259901 4.795316 4.239231 4.955909 4.800946 4.274501 5.645231 5.512886 3.583551 5.454913 5.545644 2.791250 6.415855 6.576950 7.322557 7.381247 0.000000 3.959717 2.828657 3.620356 2.953896 3.651449 2.924502 4.001392 4.541328 4.239218 5.271156 5.407963 3.579982 5.050543 4.826139 3.033441 6.188241 5.832186 6.998570 6.831642 1.392467 0.000000 5.072001 4.110709 4.094325 2.375755 2.380651 2.375468 4.736114 5.737098 5.376051 6.298801 6.440830 4.879080 6.192572 5.749532 4.422955 7.394659 6.658774 8.118815 7.782430 2.414912 1.396195 0.000000 4.840011 2.746169 1.359083 4.903178 4.942964 4.903665 6.272224 6.153568 5.441330 6.920917 6.626798 4.897193 6.849212 6.920789 4.108730 7.784803 7.918703 8.680262 8.728722 1.396424 2.384239 2.735246 0.000000 4.092898 2.687524 5.281959 5.100057 6.750193 5.603538 3.550024 3.031313 1.162068 4.464264 5.029534 2.482085 2.871670 3.208505 1.408072 3.358189 3.910200 4.033192 4.261730 3.487221 3.541180 4.824223 4.757646 0.000000 5.896990 4.612066 3.623462 3.448924 2.743517 3.474840 6.118254 6.915098 6.349729 7.470950 7.421940 5.918404 7.456482 7.096964 5.359838 8.611344 7.997723 9.364011 9.076709 2.817487 2.431937 1.392761 2.387257 5.815977 0.000000 5.795673 4.062470 2.356084 4.612443 4.136057 4.631998 6.784331 7.093291 6.376742 7.744372 7.503199 5.924528 7.741481 7.609134 5.229719 8.782551 8.560805 9.614883 9.502936 2.443212 2.797112 2.401202 1.380661 5.786706 1.392705 0.000000 5.748305 5.306654 5.593725 1.360425 1.351447 1.362112 4.377598 6.009562 5.872245 6.409174 6.790103 5.450126 6.285995 5.552294 5.202239 7.562866 6.334250 8.151894 7.599673 3.769878 2.481057 1.499779 4.234684 5.442084 2.515116 3.785171 0.000000 5.581009 6.083163 7.951252 3.315636 5.025413 3.453712 1.435644 4.136025 4.750108 4.473273 5.661188 4.549333 3.668284 2.401299 4.779615 4.830627 2.848345 5.069253 4.242330 5.595772 4.409668 4.758404 6.784489 4.557273 6.136419 7.039367 3.984192 0.000000 3.086857 5.440651 7.728552 5.910101 6.918519 4.783323 2.668875 2.107102 5.619496 1.094442 2.175336 2.882830 2.861819 3.106148 4.111981 4.014063 4.375945 5.063739 5.198097 5.648362 5.027765 5.868861 6.901143 4.787064 7.094773 7.551485 5.759979 3.758892 0.000000 3.622543 5.990396 8.587531 7.401319 8.588557 6.495072 3.741556 2.102465 5.864162 1.090220 2.171879 3.253389 2.683552 3.502255 4.528361 3.262531 4.559373 4.383030 4.915103 6.665947 6.297341 7.330897 7.961991 5.096827 8.531566 8.812867 7.367512 4.978392 1.781329 0.000000 2.422406 5.220123 7.553651 8.144212 8.972968 7.017939 5.214025 2.847265 6.425413 2.176704 1.090344 3.075754 4.101519 5.179188 4.348309 4.596499 6.413869 5.955434 6.730356 6.146673 6.219787 7.336853 7.230442 5.403416 8.267245 8.217519 7.782771 6.548455 3.068021 2.413724 0.000000 2.428200 5.597361 7.564420 7.451844 7.978267 5.957057 4.885658 3.322769 7.003433 2.180372 1.088860 3.494067 4.606954 5.283486 4.823522 5.491375 6.608534 6.777372 7.245795 6.010349 5.811643 6.673104 7.021809 5.951033 7.604118 7.760913 6.921099 5.999786 2.414063 2.730299 1.784666 0.000000 4.780508 5.438913 8.347595 7.905189 9.571246 7.842776 4.477550 2.640744 4.061010 3.539483 4.358050 3.443267 2.133001 3.402941 3.867211 1.083991 3.878488 2.163168 3.395716 6.649224 6.620584 7.906805 7.973599 3.712866 9.047875 9.075416 8.225930 5.770518 4.354415 3.287652 4.168290 5.371897 0.000000 6.818284 6.941292 9.215470 5.194919 7.227074 5.897043 2.733130 4.604327 4.281606 5.280602 6.696994 5.324990 3.403711 2.158118 5.366312 3.875938 1.081324 3.401545 2.146814 6.954504 6.055738 6.684314 8.236107 4.586484 8.023521 8.725918 6.154117 2.552525 4.968878 5.389397 7.297048 7.302817 4.959698 0.000000 7.022001 7.153022 9.966855 8.511214 10.478027 8.931478 5.246264 4.593271 4.481677 5.490220 6.622160 5.451845 3.393367 3.891962 5.536866 2.152649 3.410227 1.083337 2.156182 8.161950 7.941752 9.097580 9.492175 4.770334 10.307496 10.484838 9.185721 6.131522 6.004932 5.113605 6.562017 7.559515 2.499090 4.294353 0.000000 7.791690 7.752255 10.316519 7.364008 9.459317 8.115055 4.576800 5.287359 4.566641 6.125017 7.510615 6.137014 3.854935 3.390615 6.106353 3.388533 2.141104 2.150453 1.084465 8.260334 7.682795 8.561872 9.575803 5.115546 9.843184 10.305969 8.302853 4.888173 6.210949 5.917656 7.788737 8.303421 4.298811 2.454022 2.485663 0.000000 3.605926 2.996761 4.505147 2.829540 3.998873 2.774642 2.928440 3.657085 3.665429 4.422430 4.798623 2.905608 4.051941 3.754832 2.536510 5.245699 4.796554 6.033518 5.830806 2.147622 1.083741 2.155863 3.373758 2.946847 3.410409 3.880805 2.671314 3.455669 4.146938 5.402004 5.638934 5.270091 5.761807 5.056124 7.014151 6.705963 0.000000 6.839948 5.693256 4.500113 3.700968 2.407513 3.743682 6.824240 7.844062 7.279139 8.319185 8.292858 6.910257 8.349673 7.879710 6.401125 9.540229 8.723638 10.244631 9.863369 3.898974 3.413486 2.158126 3.370416 6.807939 1.081488 2.148168 2.739494 6.654564 7.849254 9.373885 9.180906 8.388060 10.025778 8.643499 11.209206 10.586424 4.304955 0.000000 6.673675 4.875621 2.577365 5.525854 4.800833 5.554177 7.866427 8.114623 7.312641 8.746884 8.413536 6.909911 8.792941 8.686666 6.195413 9.805532 9.626694 10.642976 10.549842 3.410763 3.879572 3.396541 2.133551 6.753786 2.167207 1.082972 4.678039 8.096178 8.571544 9.819775 9.090079 8.633312 10.058890 9.781683 11.489583 11.340141 4.963312 2.501999 0.000000 5.474837 6.123671 7.698278 2.833888 4.195219 2.510334 2.019728 4.514245 5.390342 4.658872 5.653573 4.749427 4.362892 3.264879 5.037337 5.637993 3.907065 6.033216 5.294185 5.382724 4.089162 4.198823 6.459455 5.050984 5.541899 6.555606 3.247599 1.087091 3.800405 5.296379 6.638958 5.828055 6.495813 3.634140 7.109194 5.971265 3.270745 5.964480 7.584389 0.000000 6.127612 6.066382 7.809613 2.893691 4.882392 3.722302 2.092087 4.674488 4.336712 5.271701 6.428630 4.932776 4.052191 2.740419 4.856465 5.082217 2.853180 5.144722 4.188870 5.510476 4.339147 4.626951 6.642591 4.372850 5.955485 6.857543 3.876411 1.093046 4.677910 5.796356 7.274856 6.861049 6.063015 2.356162 6.162462 4.699812 3.473136 6.451293 7.892217 1.783401 0.000000 6.305931 7.065175 9.026663 4.239537 5.859430 4.292459 2.091426 4.635669 5.501386 4.783876 6.098151 5.288267 4.013211 2.705752 5.653005 5.036642 2.821684 5.102721 4.154855 6.666333 5.492318 5.810718 7.868827 5.383985 7.180327 8.116436 4.932694 1.094122 4.026388 5.079799 6.944258 6.380041 6.018328 2.349495 6.121812 4.674381 4.525575 7.647050 9.169179 1.782166 1.792796 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:.3836,-2.2765,1.9093;-.9296,-2.4199,-.9927;-3.7951,-2.8414,-1.2616;-1.9573,3.0473,-.4243;-3.8017,3.1061,.7249;-1.9737,2.3588,1.6348;1.6231,1.6888,.5913;2.3294,-.9027,.889;1.3532,-.2832,-2.8423;2.5575,-.7961,2.3445;1.8742,-2.0031,2.9607;1.1624,-1.484,.5315;3.0845,-.0529,.0175;2.7157,1.2989,-.1148;.5683,-1.5026,-.7236;4.1785,-.5615,-.6704;3.462,2.1244,-.9586;4.9182,.2626,-1.5161;4.5518,1.5993,-1.6538;-2.2056,-1.1989,-.6587;-1.958,.1003,-.2231;-3.0229,.9705,.0178;-3.5382,-1.5755,-.8391;1.0471,-.817,-1.8565;-4.3435,.5701,-.1704;-4.6023,-.727,-.6065;-2.7014,2.3594,.4834;1.2196,3.065,.5246;2.1273,.1425,2.7074;3.6305,-.7979,2.5371;2.4985,-2.8959,2.9152;1.5566,-1.8236,3.9866;4.43,-1.6087,-.5471;3.1933,3.1634,-1.091;5.7641,-.1362,-2.0628;5.1156,2.2503,-2.3129;-.9374,.4317,-.0714;-5.1628,1.2507,.017;-5.6127,-1.0826,-.7658;.367,3.1513,1.1935;.9212,3.3355,-.4916;2.0234,3.7228,.8683; 0.2176186 0.1264222 0.1047772 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= 9.42D-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 -2113.38373839165 -2113.38373839 1 2.107291403781e+03 -1.116343041212e+04 3.851323993400e+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= 3.41D+02 6.29D+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= 7.04D+01 9.55D-01. 126 vectors produced by pass 2 Test12= 6.55D-14 1.00D-09 XBig12= 1.28D+00 7.69D-02. 126 vectors produced by pass 3 Test12= 6.55D-14 1.00D-09 XBig12= 8.19D-03 6.96D-03. 126 vectors produced by pass 4 Test12= 6.55D-14 1.00D-09 XBig12= 3.24D-05 3.78D-04. 122 vectors produced by pass 5 Test12= 6.55D-14 1.00D-09 XBig12= 6.48D-08 1.76D-05. 67 vectors produced by pass 6 Test12= 6.55D-14 1.00D-09 XBig12= 1.05D-10 6.81D-07. 3 vectors produced by pass 7 Test12= 6.55D-14 1.00D-09 XBig12= 1.58D-13 3.23D-08. 2 vectors produced by pass 8 Test12= 6.55D-14 1.00D-09 XBig12= 2.48D-16 1.45D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 824 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 385.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 436.302 -0.896 369.529 -15.683 -11.347 349.612 471.387 0.255 439.270 -25.917 -13.254 417.694 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT179504.200S Tue Feb 7 16:50:35 2023 -88.87834 -88.87685 -24.72433 -24.71946 -24.71876 -24.70763 -19.16535 -14.37449 -14.30506 -10.43896 -10.28327 -10.27968 -10.24843 -10.23022 -10.22318 -10.22289 -10.22136 -10.21708 -10.21512 -10.21419 -10.21354 -10.20346 -10.20047 -10.19686 -10.18569 -10.18398 -10.17992 -10.17550 -7.96342 -7.96299 -5.92757 -5.92678 -5.92337 -5.92294 -5.91730 -5.91703 -1.32581 -1.24551 -1.24019 -1.23471 -1.07982 -1.00262 -0.91073 -0.89824 -0.87181 -0.84537 -0.82194 -0.80687 -0.79110 -0.76361 -0.75594 -0.74917 -0.71854 -0.70339 -0.69770 -0.65041 -0.64389 -0.64193 -0.62655 -0.60865 -0.60483 -0.60306 -0.59641 -0.57147 -0.56483 -0.56161 -0.52744 -0.52014 -0.51547 -0.49743 -0.48919 -0.48604 -0.48441 -0.47854 -0.47289 -0.47163 -0.46299 -0.45746 -0.45114 -0.44870 -0.44639 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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 -0.341925 -0.182514 -0.178775 -0.077380 -0.155993 -0.086613 -0.081178 0.699477 -0.353426 0.023805 -0.620462 0.378502 -0.260723 0.078639 0.883836 -0.058659 -0.373716 -0.266486 -0.331680 0.163250 -0.354144 0.191751 -0.199980 -0.778148 -0.519285 -0.104829 0.480829 -0.310437 0.201968 0.211694 0.251587 0.249239 0.163022 0.169738 0.160855 0.164680 0.253956 0.178079 0.180399 0.188784 0.188309 0.173953 -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 -0.341925 -0.182514 -0.178775 -0.077380 -0.155993 -0.086613 -0.081178 0.699477 -0.353426 0.437467 -0.119636 0.378502 -0.260723 0.078639 0.883836 0.104363 -0.203978 -0.105631 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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 CONF5 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 3091.4830302872 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 -0.0531581842 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.188558 0.000000 5.275943 2.908804 0.000000 6.266500 5.591948 6.225374 0.000000 6.920453 6.460369 6.270515 2.173865 0.000000 5.207514 5.552457 6.224820 2.171220 2.174407 0.000000 4.358604 5.089918 7.301610 3.961917 5.608501 3.804575 0.000000 2.591208 4.057476 6.774371 5.975184 7.327155 5.450651 2.702464 0.000000 5.243199 3.632838 5.962195 5.281866 7.126324 6.171864 3.968779 3.906234 0.000000 2.665779 5.092428 7.585627 6.543834 7.634771 5.566739 3.181448 1.477143 5.349367 0.000000 1.844383 4.864560 7.118336 7.186506 7.957327 5.965779 4.394055 2.389634 6.074876 1.517735 0.000000 1.770024 2.752389 5.443781 5.583845 6.763817 5.081281 3.206665 1.351802 3.586193 2.388744 2.583988 0.000000 3.977224 4.768230 7.532634 5.935211 7.609182 5.832436 2.344903 1.432441 3.350910 2.499028 3.732427 2.450850 0.000000 4.724319 5.280927 7.800478 4.998998 6.815235 5.116128 1.358074 2.450263 3.434875 3.234551 4.590260 3.251904 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2.821684 5.102721 4.154855 6.666333 5.492318 5.810718 7.868827 5.383985 7.180327 8.116436 4.932694 1.094122 4.026388 5.079799 6.944258 6.380041 6.018328 2.349495 6.121812 4.674381 4.525575 7.647050 9.169179 1.782166 1.792796 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:.3836,-2.2765,1.9093;-.9296,-2.4199,-.9927;-3.7951,-2.8414,-1.2616;-1.9573,3.0473,-.4243;-3.8017,3.1061,.7249;-1.9737,2.3588,1.6348;1.6231,1.6888,.5913;2.3294,-.9027,.889;1.3532,-.2832,-2.8423;2.5575,-.7961,2.3445;1.8742,-2.0031,2.9607;1.1624,-1.484,.5315;3.0845,-.0529,.0175;2.7157,1.2989,-.1148;.5683,-1.5026,-.7236;4.1785,-.5615,-.6704;3.462,2.1244,-.9586;4.9182,.2626,-1.5161;4.5518,1.5993,-1.6538;-2.2056,-1.1989,-.6587;-1.958,.1003,-.2231;-3.0229,.9705,.0178;-3.5382,-1.5755,-.8391;1.0471,-.817,-1.8565;-4.3435,.5701,-.1704;-4.6023,-.727,-.6065;-2.7014,2.3594,.4834;1.2196,3.065,.5246;2.1273,.1425,2.7074;3.6305,-.7979,2.5371;2.4985,-2.8959,2.9152;1.5566,-1.8236,3.9866;4.43,-1.6087,-.5471;3.1933,3.1634,-1.091;5.7641,-.1362,-2.0628;5.1156,2.2503,-2.3129;-.9374,.4317,-.0714;-5.1628,1.2507,.017;-5.6127,-1.0826,-.7658;.367,3.1513,1.1935;.9212,3.3355,-.4916;2.0234,3.7228,.8683; 0.2176186 0.1264222 0.1047772 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= 9.42D-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 -2113.38373839128 -2113.38373839 1 2.107291403502e+03 -1.116343041172e+04 3.851323993286e+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 -0.341925 -0.182514 -0.178775 -0.077380 -0.155993 -0.086613 -0.081178 0.699477 -0.353426 0.023805 -0.620462 0.378502 -0.260723 0.078639 0.883836 -0.058659 -0.373716 -0.266486 -0.331680 0.163250 -0.354144 0.191751 -0.199980 -0.778148 -0.519285 -0.104829 0.480829 -0.310437 0.201968 0.211694 0.251587 0.249239 0.163022 0.169738 0.160855 0.164680 0.253956 0.178079 0.180399 0.188784 0.188309 0.173953 -0.00000 3.6033 1.5811 8.3460 9.2271 -144.2447 -173.8972 -181.2248 -2.1511 12.9803 -11.9702 22.2109 -7.4417 -14.7692 -2.1511 12.9803 -11.9702 -84.7988 89.8111 134.9279 60.9874 4.9831 0.3011 7.2449 -1.0590 21.4832 -14.9609 -7268.6932 -3721.5689 -2124.7415 -133.1242 -65.2678 -19.6738 -22.1840 188.0808 -70.3771 -1996.8340 -1649.1820 -930.3643 -100.6982 -10.6479 -50.0867 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-322 APULGAR 2023-02-07T00:00:00.000 0 Wavefunction flutianil CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2113.3837384 RMSD=2.887e-09 Dipole=-1.2368939,-0.4501384,3.3831819 Quadrupole=15.1021983,-4.736777,-10.3654213,-2.2803751,-10.8184618,9.2526039 PG=C01 [X(C19H14F4N2O1S2)] 0 -0.2325959672 2.3678914881 1.8707920384 0 0.9041661946 2.3573763646 -1.1082282207 0 3.7624521768 2.6466104292 -1.5639533438 0 1.7418476082 -3.1266171009 -0.4053828379 0 3.6495323625 -3.2256489286 0.632219959 0 1.9129329854 -2.3706094622 1.6227640797 0 -1.7111003935 -1.5828367715 0.7738885444 0 -2.2916931491 1.0450667446 1.0195490073 0 -1.5731220137 0.2593004766 -2.7387604023 0 -2.4339010954 0.9973508618 2.4890565352 0 -1.6654405024 2.1940542984 3.0190454125 0 -1.1263326015 1.5635769652 0.5718319124 0 -3.1330087634 0.1995582056 0.2263334923 0 -2.8283052233 -1.1704646432 0.1210735312 0 -0.6103454835 1.5145310243 -0.7166121115 0 -4.2456789048 0.7311421176 -0.4125006231 0 -3.658103916 -1.9911857684 -0.6459447004 0 -5.0689471388 -0.0886046045 -1.1818367632 0 -4.7663919743 -1.4435742507 -1.2928658558 0 2.147660955 1.0947846227 -0.8076731973 0 1.8746932286 -0.1772129159 -0.3112107369 0 2.9161832794 -1.0835809331 -0.1034736669 0 3.4807761915 1.4077459406 -1.0812744961 0 -1.185487088 0.8123576224 -1.7931029059 0 4.2378802305 -0.7465985381 -0.3851511773 0 4.5218067512 0.5228608003 -0.8826318744 0 2.5677797771 -2.4410984825 0.430473509 0 -1.3686899996 -2.9764434152 0.7327947134 0 -2.0206938643 0.0538894453 2.8591160179 0 -3.4921226965 1.0514591919 2.7456096039 0 -2.2546068866 3.110634799 2.978878713 0 -1.2928920517 2.0356511273 4.0298529901 0 -4.4463551943 1.791662908 -0.3121991955 0 -3.4405385975 -3.0446046027 -0.7565609476 0 -5.9300149216 0.3275178388 -1.6907796182 0 -5.39569515 -2.0916036266 -1.8929481856 0 0.8527294372 -0.4593855529 -0.0865721412 0 5.0387535616 -1.4550193313 -0.2227968856 0 5.5341568878 0.8293636195 -1.1150805802 0 -0.4807978763 -3.0766524997 1.3519652889 0 -1.1446837256 -3.2934706976 -0.2889995564 0 -2.1759560934 -3.5873838768 1.1477363763 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:-.2326,2.3679,1.8708;.9042,2.3574,-1.1082;3.7625,2.6466,-1.564;1.7418,-3.1266,-.4054;3.6495,-3.2256,.6322;1.9129,-2.3706,1.6228;-1.7111,-1.5828,.7739;-2.2917,1.0451,1.0195;-1.5731,.2593,-2.7388;-2.4339,.9974,2.4891;-1.6654,2.1941,3.019;-1.1263,1.5636,.5718;-3.133,.1996,.2263;-2.8283,-1.1705,.1211;-.6103,1.5145,-.7166;-4.2457,.7311,-.4125;-3.6581,-1.9912,-.6459;-5.0689,-.0886,-1.1818;-4.7664,-1.4436,-1.2929;2.1477,1.0948,-.8077;1.8747,-.1772,-.3112;2.9162,-1.0836,-.1035;3.4808,1.4077,-1.0813;-1.1855,.8124,-1.7931;4.2379,-.7466,-.3852;4.5218,.5229,-.8826;2.5678,-2.4411,.4305;-1.3687,-2.9764,.7328;-2.0207,.0539,2.8591;-3.4921,1.0515,2.7456;-2.2546,3.1106,2.9789;-1.2929,2.0357,4.0299;-4.4464,1.7917,-.3122;-3.4405,-3.0446,-.7566;-5.93,.3275,-1.6908;-5.3957,-2.0916,-1.8929;.8527,-.4594,-.0866;5.0388,-1.455,-.2228;5.5342,.8294,-1.1151;-.4808,-3.0767,1.352;-1.1447,-3.2935,-.289;-2.176,-3.5874,1.1477; 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 CONF5 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 3091.4830302872 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 -0.0531581842 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.188558 0.000000 5.275943 2.908804 0.000000 6.266500 5.591948 6.225374 0.000000 6.920453 6.460369 6.270515 2.173865 0.000000 5.207514 5.552457 6.224820 2.171220 2.174407 0.000000 4.358604 5.089918 7.301610 3.961917 5.608501 3.804575 0.000000 2.591208 4.057476 6.774371 5.975184 7.327155 5.450651 2.702464 0.000000 5.243199 3.632838 5.962195 5.281866 7.126324 6.171864 3.968779 3.906234 0.000000 2.665779 5.092428 7.585627 6.543834 7.634771 5.566739 3.181448 1.477143 5.349367 0.000000 1.844383 4.864560 7.118336 7.186506 7.957327 5.965779 4.394055 2.389634 6.074876 1.517735 0.000000 1.770024 2.752389 5.443781 5.583845 6.763817 5.081281 3.206665 1.351802 3.586193 2.388744 2.583988 0.000000 3.977224 4.768230 7.532634 5.935211 7.609182 5.832436 2.344903 1.432441 3.350910 2.499028 3.732427 2.450850 0.000000 4.724319 5.280927 7.800478 4.998998 6.815235 5.116128 1.358074 2.450263 3.434875 3.234551 4.590260 3.251904 1.407440 0.000000 2.750560 1.776935 4.595754 5.212478 6.514232 5.189791 3.609285 2.462028 2.567416 3.724130 3.940827 1.388789 2.997020 3.581936 0.000000 4.898695 5.445143 8.314146 7.122698 8.892806 7.189692 3.631268 2.442821 3.574448 3.431099 4.535775 3.375230 1.388786 2.430999 3.731197 0.000000 6.088483 6.319652 8.798667 5.523274 7.520582 6.027226 2.444074 3.722872 3.713720 4.500917 5.909238 4.530914 2.415772 1.396591 4.645845 2.794783 0.000000 6.224404 6.454946 9.253163 7.497955 9.441596 7.862568 4.163259 3.720813 3.842635 4.647389 5.868714 4.620527 2.411190 2.808642 4.760841 1.393425 2.428472 0.000000 6.715006 6.829096 9.462784 6.780667 8.815301 7.346678 3.691297 4.202943 3.897097 5.069671 6.437454 5.076425 2.770522 2.414538 5.133729 2.403243 1.395238 1.392771 0.000000 3.802710 1.797429 2.363826 4.259901 4.795316 4.239231 4.955909 4.800946 4.274501 5.645231 5.512886 3.583551 5.454913 5.545644 2.791250 6.415855 6.576950 7.322557 7.381247 0.000000 3.959717 2.828657 3.620356 2.953896 3.651449 2.924502 4.001392 4.541328 4.239218 5.271156 5.407963 3.579982 5.050543 4.826139 3.033441 6.188241 5.832186 6.998570 6.831642 1.392467 0.000000 5.072001 4.110709 4.094325 2.375755 2.380651 2.375468 4.736114 5.737098 5.376051 6.298801 6.440830 4.879080 6.192572 5.749532 4.422955 7.394659 6.658774 8.118815 7.782430 2.414912 1.396195 0.000000 4.840011 2.746169 1.359083 4.903178 4.942964 4.903665 6.272224 6.153568 5.441330 6.920917 6.626798 4.897193 6.849212 6.920789 4.108730 7.784803 7.918703 8.680262 8.728722 1.396424 2.384239 2.735246 0.000000 4.092898 2.687524 5.281959 5.100057 6.750193 5.603538 3.550024 3.031313 1.162068 4.464264 5.029534 2.482085 2.871670 3.208505 1.408072 3.358189 3.910200 4.033192 4.261730 3.487221 3.541180 4.824223 4.757646 0.000000 5.896990 4.612066 3.623462 3.448924 2.743517 3.474840 6.118254 6.915098 6.349729 7.470950 7.421940 5.918404 7.456482 7.096964 5.359838 8.611344 7.997723 9.364011 9.076709 2.817487 2.431937 1.392761 2.387257 5.815977 0.000000 5.795673 4.062470 2.356084 4.612443 4.136057 4.631998 6.784331 7.093291 6.376742 7.744372 7.503199 5.924528 7.741481 7.609134 5.229719 8.782551 8.560805 9.614883 9.502936 2.443212 2.797112 2.401202 1.380661 5.786706 1.392705 0.000000 5.748305 5.306654 5.593725 1.360425 1.351447 1.362112 4.377598 6.009562 5.872245 6.409174 6.790103 5.450126 6.285995 5.552294 5.202239 7.562866 6.334250 8.151894 7.599673 3.769878 2.481057 1.499779 4.234684 5.442084 2.515116 3.785171 0.000000 5.581009 6.083163 7.951252 3.315636 5.025413 3.453712 1.435644 4.136025 4.750108 4.473273 5.661188 4.549333 3.668284 2.401299 4.779615 4.830627 2.848345 5.069253 4.242330 5.595772 4.409668 4.758404 6.784489 4.557273 6.136419 7.039367 3.984192 0.000000 3.086857 5.440651 7.728552 5.910101 6.918519 4.783323 2.668875 2.107102 5.619496 1.094442 2.175336 2.882830 2.861819 3.106148 4.111981 4.014063 4.375945 5.063739 5.198097 5.648362 5.027765 5.868861 6.901143 4.787064 7.094773 7.551485 5.759979 3.758892 0.000000 3.622543 5.990396 8.587531 7.401319 8.588557 6.495072 3.741556 2.102465 5.864162 1.090220 2.171879 3.253389 2.683552 3.502255 4.528361 3.262531 4.559373 4.383030 4.915103 6.665947 6.297341 7.330897 7.961991 5.096827 8.531566 8.812867 7.367512 4.978392 1.781329 0.000000 2.422406 5.220123 7.553651 8.144212 8.972968 7.017939 5.214025 2.847265 6.425413 2.176704 1.090344 3.075754 4.101519 5.179188 4.348309 4.596499 6.413869 5.955434 6.730356 6.146673 6.219787 7.336853 7.230442 5.403416 8.267245 8.217519 7.782771 6.548455 3.068021 2.413724 0.000000 2.428200 5.597361 7.564420 7.451844 7.978267 5.957057 4.885658 3.322769 7.003433 2.180372 1.088860 3.494067 4.606954 5.283486 4.823522 5.491375 6.608534 6.777372 7.245795 6.010349 5.811643 6.673104 7.021809 5.951033 7.604118 7.760913 6.921099 5.999786 2.414063 2.730299 1.784666 0.000000 4.780508 5.438913 8.347595 7.905189 9.571246 7.842776 4.477550 2.640744 4.061010 3.539483 4.358050 3.443267 2.133001 3.402941 3.867211 1.083991 3.878488 2.163168 3.395716 6.649224 6.620584 7.906805 7.973599 3.712866 9.047875 9.075416 8.225930 5.770518 4.354415 3.287652 4.168290 5.371897 0.000000 6.818284 6.941292 9.215470 5.194919 7.227074 5.897043 2.733130 4.604327 4.281606 5.280602 6.696994 5.324990 3.403711 2.158118 5.366312 3.875938 1.081324 3.401545 2.146814 6.954504 6.055738 6.684314 8.236107 4.586484 8.023521 8.725918 6.154117 2.552525 4.968878 5.389397 7.297048 7.302817 4.959698 0.000000 7.022001 7.153022 9.966855 8.511214 10.478027 8.931478 5.246264 4.593271 4.481677 5.490220 6.622160 5.451845 3.393367 3.891962 5.536866 2.152649 3.410227 1.083337 2.156182 8.161950 7.941752 9.097580 9.492175 4.770334 10.307496 10.484838 9.185721 6.131522 6.004932 5.113605 6.562017 7.559515 2.499090 4.294353 0.000000 7.791690 7.752255 10.316519 7.364008 9.459317 8.115055 4.576800 5.287359 4.566641 6.125017 7.510615 6.137014 3.854935 3.390615 6.106353 3.388533 2.141104 2.150453 1.084465 8.260334 7.682795 8.561872 9.575803 5.115546 9.843184 10.305969 8.302853 4.888173 6.210949 5.917656 7.788737 8.303421 4.298811 2.454022 2.485663 0.000000 3.605926 2.996761 4.505147 2.829540 3.998873 2.774642 2.928440 3.657085 3.665429 4.422430 4.798623 2.905608 4.051941 3.754832 2.536510 5.245699 4.796554 6.033518 5.830806 2.147622 1.083741 2.155863 3.373758 2.946847 3.410409 3.880805 2.671314 3.455669 4.146938 5.402004 5.638934 5.270091 5.761807 5.056124 7.014151 6.705963 0.000000 6.839948 5.693256 4.500113 3.700968 2.407513 3.743682 6.824240 7.844062 7.279139 8.319185 8.292858 6.910257 8.349673 7.879710 6.401125 9.540229 8.723638 10.244631 9.863369 3.898974 3.413486 2.158126 3.370416 6.807939 1.081488 2.148168 2.739494 6.654564 7.849254 9.373885 9.180906 8.388060 10.025778 8.643499 11.209206 10.586424 4.304955 0.000000 6.673675 4.875621 2.577365 5.525854 4.800833 5.554177 7.866427 8.114623 7.312641 8.746884 8.413536 6.909911 8.792941 8.686666 6.195413 9.805532 9.626694 10.642976 10.549842 3.410763 3.879572 3.396541 2.133551 6.753786 2.167207 1.082972 4.678039 8.096178 8.571544 9.819775 9.090079 8.633312 10.058890 9.781683 11.489583 11.340141 4.963312 2.501999 0.000000 5.474837 6.123671 7.698278 2.833888 4.195219 2.510334 2.019728 4.514245 5.390342 4.658872 5.653573 4.749427 4.362892 3.264879 5.037337 5.637993 3.907065 6.033216 5.294185 5.382724 4.089162 4.198823 6.459455 5.050984 5.541899 6.555606 3.247599 1.087091 3.800405 5.296379 6.638958 5.828055 6.495813 3.634140 7.109194 5.971265 3.270745 5.964480 7.584389 0.000000 6.127612 6.066382 7.809613 2.893691 4.882392 3.722302 2.092087 4.674488 4.336712 5.271701 6.428630 4.932776 4.052191 2.740419 4.856465 5.082217 2.853180 5.144722 4.188870 5.510476 4.339147 4.626951 6.642591 4.372850 5.955485 6.857543 3.876411 1.093046 4.677910 5.796356 7.274856 6.861049 6.063015 2.356162 6.162462 4.699812 3.473136 6.451293 7.892217 1.783401 0.000000 6.305931 7.065175 9.026663 4.239537 5.859430 4.292459 2.091426 4.635669 5.501386 4.783876 6.098151 5.288267 4.013211 2.705752 5.653005 5.036642 2.821684 5.102721 4.154855 6.666333 5.492318 5.810718 7.868827 5.383985 7.180327 8.116436 4.932694 1.094122 4.026388 5.079799 6.944258 6.380041 6.018328 2.349495 6.121812 4.674381 4.525575 7.647050 9.169179 1.782166 1.792796 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:.3836,-2.2765,1.9093;-.9296,-2.4199,-.9927;-3.7951,-2.8414,-1.2616;-1.9573,3.0473,-.4243;-3.8017,3.1061,.7249;-1.9737,2.3588,1.6348;1.6231,1.6888,.5913;2.3294,-.9027,.889;1.3532,-.2832,-2.8423;2.5575,-.7961,2.3445;1.8742,-2.0031,2.9607;1.1624,-1.484,.5315;3.0845,-.0529,.0175;2.7157,1.2989,-.1148;.5683,-1.5026,-.7236;4.1785,-.5615,-.6704;3.462,2.1244,-.9586;4.9182,.2626,-1.5161;4.5518,1.5993,-1.6538;-2.2056,-1.1989,-.6587;-1.958,.1003,-.2231;-3.0229,.9705,.0178;-3.5382,-1.5755,-.8391;1.0471,-.817,-1.8565;-4.3435,.5701,-.1704;-4.6023,-.727,-.6065;-2.7014,2.3594,.4834;1.2196,3.065,.5246;2.1273,.1425,2.7074;3.6305,-.7979,2.5371;2.4985,-2.8959,2.9152;1.5566,-1.8236,3.9866;4.43,-1.6087,-.5471;3.1933,3.1634,-1.091;5.7641,-.1362,-2.0628;5.1156,2.2503,-2.3129;-.9374,.4317,-.0714;-5.1628,1.2507,.017;-5.6127,-1.0826,-.7658;.367,3.1513,1.1935;.9212,3.3355,-.4916;2.0234,3.7228,.8683; 0.2176186 0.1264222 0.1047772 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= 9.42D-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 -2113.38373839127 -2113.38373839 1 2.107291403502e+03 -1.116343041172e+04 3.851323993286e+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 4.3035 288.10 0.0175 0.000 109 110 0.50196 109 111 -0.39141 109 112 -0.15656 109 113 0.15121 109 114 0.10112 -2113.22558852 2 Singlet-A 4.4273 280.04 0.0306 0.000 107 110 0.40319 107 112 -0.16686 109 110 -0.32691 109 111 -0.34672 109 112 -0.17391 109 113 0.15087 3 Singlet-A 4.5014 275.44 0.0018 0.000 107 110 0.40730 107 112 -0.10269 109 110 0.28311 109 112 0.44105 109 113 -0.11943 4 Singlet-A 4.5481 272.61 0.0183 0.000 108 110 0.54258 108 111 0.17571 108 112 -0.26010 109 111 0.17454 109 112 -0.19916 5 Singlet-A 4.6053 269.22 0.1192 0.000 107 110 0.33586 107 111 -0.24580 107 112 0.17366 108 110 -0.17007 108 111 -0.10862 108 112 0.20747 109 110 0.13401 109 111 0.32078 109 112 -0.20876 109 113 0.13025 6 Singlet-A 4.6897 264.38 0.0130 0.000 107 111 0.15681 107 112 -0.23937 107 113 0.11774 109 111 0.20624 109 112 0.12050 109 113 0.57105 7 Singlet-A 4.7454 261.27 0.1296 0.000 107 112 -0.35567 108 110 -0.14551 108 111 0.39003 108 113 -0.26639 109 111 0.12710 109 112 -0.17539 109 113 -0.18564 8 Singlet-A 4.8102 257.75 0.1929 0.000 105 115 -0.10210 107 111 -0.26380 107 112 0.25851 107 113 0.15603 108 111 0.36381 108 113 -0.17207 109 110 -0.12682 109 111 -0.11424 109 112 0.27148 109 113 0.14073 9 Singlet-A 4.8298 256.71 0.1099 0.000 107 111 0.49476 107 112 0.33570 107 113 -0.13512 107 114 -0.10787 108 111 0.16578 109 114 0.10787 10 Singlet-A 4.8977 253.15 0.0069 0.000 107 112 -0.11530 108 110 0.35734 108 111 -0.14744 108 112 0.54432 108 113 -0.12288 PT71340.500S Tue Feb 7 17:41:18 2023 -88.87834 -88.87685 -24.72433 -24.71946 -24.71876 -24.70763 -19.16535 -14.37449 -14.30506 -10.43896 -10.28327 -10.27968 -10.24843 -10.23022 -10.22318 -10.22289 -10.22136 -10.21708 -10.21512 -10.21419 -10.21354 -10.20346 -10.20047 -10.19686 -10.18569 -10.18398 -10.17992 -10.17550 -7.96342 -7.96299 -5.92757 -5.92678 -5.92337 -5.92294 -5.91730 -5.91703 -1.32581 -1.24551 -1.24019 -1.23471 -1.07982 -1.00262 -0.91073 -0.89824 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0.14240 0.14462 0.14942 0.15244 0.15280 0.15618 0.15709 0.16137 0.16300 0.16754 0.17161 0.17404 0.17787 0.17858 0.18025 0.18280 0.18577 0.18814 0.18932 0.19001 0.19693 0.19818 0.19848 0.20027 0.20613 0.20730 0.20917 0.21129 0.21284 0.21613 0.21668 0.22005 0.22473 0.22721 0.22850 0.23155 0.23347 0.23714 0.24065 0.24223 0.24494 0.24672 0.24873 0.24988 0.25081 0.25370 0.25784 0.25888 0.26119 0.26438 0.26692 0.26932 0.27117 0.27678 0.27809 0.28128 0.28143 0.28787 0.28998 0.29599 0.29821 0.30126 0.30268 0.30536 0.31119 0.31592 0.31838 0.32427 0.32730 0.33031 0.33059 0.33411 0.33640 0.33821 0.34443 0.34734 0.35065 0.35456 0.35508 0.35755 0.36155 0.36656 0.36742 0.37636 0.37902 0.37959 0.38490 0.38876 0.39349 0.39600 0.40149 0.41010 0.41671 0.41929 0.42286 0.42877 0.43550 0.43610 0.44056 0.44415 0.44687 0.45701 0.46525 0.46790 0.47210 0.47793 0.48083 0.48895 0.50009 0.51198 0.51290 0.51845 0.52933 0.53135 0.53917 0.54163 0.54415 0.55065 0.55550 0.56064 0.56674 0.56850 0.57449 0.57745 0.57944 0.58607 0.58816 0.59615 0.60026 0.60845 0.61610 0.62281 0.62558 0.63420 0.63555 0.64166 0.64368 0.64616 0.65007 0.65370 0.66772 0.67138 0.67451 0.68008 0.68593 0.69025 0.69425 0.69447 0.69883 0.70161 0.71138 0.71535 0.71792 0.72199 0.72826 0.73743 0.73944 0.74297 0.74696 0.74861 0.75254 0.76152 0.76344 0.76779 0.77525 0.78061 0.78785 0.79649 0.80126 0.80788 0.81249 0.81935 0.82936 0.83786 0.84531 0.84632 0.84922 0.85027 0.85959 0.86603 0.87524 0.87992 0.88437 0.89421 0.90303 0.91531 0.91797 0.92851 0.92975 0.93780 0.94118 0.94773 0.95161 0.96177 0.96677 0.96768 0.97644 0.98432 0.98938 0.99232 1.00137 1.00743 1.01119 1.02103 1.02971 1.03235 1.04062 1.04859 1.05261 1.06045 1.06547 1.07274 1.07813 1.08210 1.08967 1.09384 1.10707 1.11159 1.11552 1.12253 1.12986 1.13411 1.14805 1.16387 1.16732 1.17172 1.17818 1.19061 1.19714 1.20924 1.22504 1.23930 1.24398 1.26726 1.27672 1.29010 1.29899 1.32632 1.33459 1.33905 1.35023 1.36214 1.37533 1.38268 1.39265 1.39613 1.40062 1.41298 1.42120 1.43163 1.44467 1.45131 1.45769 1.47123 1.47701 1.47909 1.48423 1.49529 1.49966 1.50534 1.50649 1.51401 1.52548 1.53240 1.53615 1.54203 1.55016 1.55675 1.56340 1.56929 1.57374 1.58131 1.58306 1.58857 1.58948 1.59732 1.60368 1.60807 1.61712 1.61866 1.63151 1.63863 1.64067 1.65598 1.65925 1.66586 1.67049 1.68031 1.68721 1.69473 1.71116 1.71897 1.72519 1.73300 1.73972 1.74108 1.75248 1.75721 1.76526 1.76772 1.77480 1.78384 1.78747 1.79740 1.81029 1.81843 1.83397 1.83765 1.84714 1.85842 1.86682 1.87283 1.88235 1.88590 1.88893 1.90256 1.90860 1.91672 1.92151 1.93325 1.93897 1.94394 1.94931 1.95711 1.96754 1.97307 1.98455 1.99069 1.99557 2.00745 2.01551 2.03281 2.03372 2.03786 2.04570 2.05126 2.05997 2.07620 2.08296 2.08507 2.10115 2.10678 2.10796 2.11680 2.13896 2.14904 2.15596 2.16758 2.17754 2.17979 2.18552 2.19348 2.21589 2.21789 2.23202 2.24258 2.25959 2.27681 2.29189 2.30803 2.32257 2.32380 2.32985 2.34331 2.37894 2.39378 2.43072 2.43950 2.44167 2.47519 2.47822 2.49358 2.51649 2.52474 2.53376 2.54980 2.57033 2.58741 2.59522 2.60616 2.61715 2.64048 2.64823 2.66196 2.67298 2.69096 2.69364 2.70098 2.71105 2.71468 2.72285 2.72919 2.73413 2.74374 2.75528 2.75713 2.75892 2.76355 2.78662 2.80141 2.80621 2.81468 2.81785 2.83750 2.84372 2.85106 2.85401 2.86009 2.87361 2.87809 2.88904 2.89305 2.90274 2.90892 2.91824 2.93866 2.96109 2.96470 2.98178 2.99953 3.00797 3.03205 3.04097 3.06645 3.07372 3.07721 3.11525 3.12521 3.12905 3.13917 3.14542 3.16153 3.18099 3.19199 3.20027 3.21565 3.25005 3.26153 3.27449 3.32377 3.34090 3.36153 3.37856 3.39662 3.42247 3.43534 3.51249 3.52303 3.54732 3.55865 3.58723 3.60119 3.64765 3.67063 3.67560 3.70598 3.71725 3.74127 3.74506 3.76220 3.76827 3.77280 3.78149 3.78751 3.80394 3.82084 3.85854 3.87251 3.89544 3.89794 3.93277 3.93692 3.96180 3.97595 4.00514 4.03230 4.03936 4.06288 4.08923 4.09849 4.10086 4.13922 4.14595 4.15189 4.15549 4.16735 4.20857 4.21347 4.23688 4.24379 4.69590 4.70379 4.83848 4.85086 4.85285 4.87416 4.90087 4.94180 5.04779 5.11775 5.49556 5.80684 6.30098 6.32487 6.35080 6.37908 6.39651 6.41136 6.46201 6.48385 6.50438 6.70669 6.73051 6.75923 7.99446 8.06976 17.34714 17.40314 17.48627 17.51592 17.56527 17.59698 23.47158 23.59081 23.62510 23.66891 23.84942 23.89268 23.89334 23.94399 23.94781 23.95565 23.97020 24.00788 24.04002 24.06154 24.07722 24.09252 24.16671 24.19004 24.48594 35.59639 35.89529 49.98900 66.74663 66.77153 66.79248 66.82917 189.17507 189.26234 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 -0.341925 -0.182514 -0.178775 -0.077380 -0.155993 -0.086613 -0.081178 0.699477 -0.353426 0.023805 -0.620462 0.378502 -0.260723 0.078639 0.883836 -0.058659 -0.373716 -0.266486 -0.331680 0.163250 -0.354144 0.191751 -0.199980 -0.778148 -0.519285 -0.104829 0.480829 -0.310437 0.201968 0.211694 0.251587 0.249239 0.163022 0.169738 0.160855 0.164680 0.253956 0.178079 0.180399 0.188784 0.188309 0.173953 -0.00000 3.6033 1.5811 8.3460 9.2271 -144.2447 -173.8972 -181.2248 -2.1511 12.9803 -11.9702 22.2109 -7.4417 -14.7692 -2.1511 12.9803 -11.9702 -84.7988 89.8111 134.9279 60.9874 4.9831 0.3011 7.2449 -1.0590 21.4832 -14.9609 -7268.6932 -3721.5689 -2124.7415 -133.1242 -65.2678 -19.6738 -22.1840 188.0808 -70.3771 -1996.8340 -1649.1820 -930.3643 -100.6982 -10.6479 -50.0867 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-322 APULGAR 2023-02-07T00:00:00.000 0 Electronic spectrum flutianil CONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2113.3837384 RMSD=3.473e-09 PG=C01 [X(C19H14F4N2O1S2)] 0 -0.2325959672 2.3678914881 1.8707920384 0 0.9041661946 2.3573763646 -1.1082282207 0 3.7624521768 2.6466104292 -1.5639533438 0 1.7418476082 -3.1266171009 -0.4053828379 0 3.6495323625 -3.2256489286 0.632219959 0 1.9129329854 -2.3706094622 1.6227640797 0 -1.7111003935 -1.5828367715 0.7738885444 0 -2.2916931491 1.0450667446 1.0195490073 0 -1.5731220137 0.2593004766 -2.7387604023 0 -2.4339010954 0.9973508618 2.4890565352 0 -1.6654405024 2.1940542984 3.0190454125 0 -1.1263326015 1.5635769652 0.5718319124 0 -3.1330087634 0.1995582056 0.2263334923 0 -2.8283052233 -1.1704646432 0.1210735312 0 -0.6103454835 1.5145310243 -0.7166121115 0 -4.2456789048 0.7311421176 -0.4125006231 0 -3.658103916 -1.9911857684 -0.6459447004 0 -5.0689471388 -0.0886046045 -1.1818367632 0 -4.7663919743 -1.4435742507 -1.2928658558 0 2.147660955 1.0947846227 -0.8076731973 0 1.8746932286 -0.1772129159 -0.3112107369 0 2.9161832794 -1.0835809331 -0.1034736669 0 3.4807761915 1.4077459406 -1.0812744961 0 -1.185487088 0.8123576224 -1.7931029059 0 4.2378802305 -0.7465985381 -0.3851511773 0 4.5218067512 0.5228608003 -0.8826318744 0 2.5677797771 -2.4410984825 0.430473509 0 -1.3686899996 -2.9764434152 0.7327947134 0 -2.0206938643 0.0538894453 2.8591160179 0 -3.4921226965 1.0514591919 2.7456096039 0 -2.2546068866 3.110634799 2.978878713 0 -1.2928920517 2.0356511273 4.0298529901 0 -4.4463551943 1.791662908 -0.3121991955 0 -3.4405385975 -3.0446046027 -0.7565609476 0 -5.9300149216 0.3275178388 -1.6907796182 0 -5.39569515 -2.0916036266 -1.8929481856 0 0.8527294372 -0.4593855529 -0.0865721412 0 5.0387535616 -1.4550193313 -0.2227968856 0 5.5341568878 0.8293636195 -1.1150805802 0 -0.4807978763 -3.0766524997 1.3519652889 0 -1.1446837256 -3.2934706976 -0.2889995564 0 -2.1759560934 -3.5873838768 1.1477363763 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:-.2326,2.3679,1.8708;.9042,2.3574,-1.1082;3.7625,2.6466,-1.564;1.7418,-3.1266,-.4054;3.6495,-3.2256,.6322;1.9129,-2.3706,1.6228;-1.7111,-1.5828,.7739;-2.2917,1.0451,1.0195;-1.5731,.2593,-2.7388;-2.4339,.9974,2.4891;-1.6654,2.1941,3.019;-1.1263,1.5636,.5718;-3.133,.1996,.2263;-2.8283,-1.1705,.1211;-.6103,1.5145,-.7166;-4.2457,.7311,-.4125;-3.6581,-1.9912,-.6459;-5.0689,-.0886,-1.1818;-4.7664,-1.4436,-1.2929;2.1477,1.0948,-.8077;1.8747,-.1772,-.3112;2.9162,-1.0836,-.1035;3.4808,1.4077,-1.0813;-1.1855,.8124,-1.7931;4.2379,-.7466,-.3852;4.5218,.5229,-.8826;2.5678,-2.4411,.4305;-1.3687,-2.9764,.7328;-2.0207,.0539,2.8591;-3.4921,1.0515,2.7456;-2.2546,3.1106,2.9789;-1.2929,2.0357,4.0299;-4.4464,1.7917,-.3122;-3.4405,-3.0446,-.7566;-5.93,.3275,-1.6908;-5.3957,-2.0916,-1.8929;.8527,-.4594,-.0866;5.0388,-1.455,-.2228;5.5342,.8294,-1.1151;-.4808,-3.0767,1.352;-1.1447,-3.2935,-.289;-2.176,-3.5874,1.1477; 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 CONF5 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 3091.4830302872 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 -0.0531581842 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 3.188558 0.000000 5.275943 2.908804 0.000000 6.266500 5.591948 6.225374 0.000000 6.920453 6.460369 6.270515 2.173865 0.000000 5.207514 5.552457 6.224820 2.171220 2.174407 0.000000 4.358604 5.089918 7.301610 3.961917 5.608501 3.804575 0.000000 2.591208 4.057476 6.774371 5.975184 7.327155 5.450651 2.702464 0.000000 5.243199 3.632838 5.962195 5.281866 7.126324 6.171864 3.968779 3.906234 0.000000 2.665779 5.092428 7.585627 6.543834 7.634771 5.566739 3.181448 1.477143 5.349367 0.000000 1.844383 4.864560 7.118336 7.186506 7.957327 5.965779 4.394055 2.389634 6.074876 1.517735 0.000000 1.770024 2.752389 5.443781 5.583845 6.763817 5.081281 3.206665 1.351802 3.586193 2.388744 2.583988 0.000000 3.977224 4.768230 7.532634 5.935211 7.609182 5.832436 2.344903 1.432441 3.350910 2.499028 3.732427 2.450850 0.000000 4.724319 5.280927 7.800478 4.998998 6.815235 5.116128 1.358074 2.450263 3.434875 3.234551 4.590260 3.251904 1.407440 0.000000 2.750560 1.776935 4.595754 5.212478 6.514232 5.189791 3.609285 2.462028 2.567416 3.724130 3.940827 1.388789 2.997020 3.581936 0.000000 4.898695 5.445143 8.314146 7.122698 8.892806 7.189692 3.631268 2.442821 3.574448 3.431099 4.535775 3.375230 1.388786 2.430999 3.731197 0.000000 6.088483 6.319652 8.798667 5.523274 7.520582 6.027226 2.444074 3.722872 3.713720 4.500917 5.909238 4.530914 2.415772 1.396591 4.645845 2.794783 0.000000 6.224404 6.454946 9.253163 7.497955 9.441596 7.862568 4.163259 3.720813 3.842635 4.647389 5.868714 4.620527 2.411190 2.808642 4.760841 1.393425 2.428472 0.000000 6.715006 6.829096 9.462784 6.780667 8.815301 7.346678 3.691297 4.202943 3.897097 5.069671 6.437454 5.076425 2.770522 2.414538 5.133729 2.403243 1.395238 1.392771 0.000000 3.802710 1.797429 2.363826 4.259901 4.795316 4.239231 4.955909 4.800946 4.274501 5.645231 5.512886 3.583551 5.454913 5.545644 2.791250 6.415855 6.576950 7.322557 7.381247 0.000000 3.959717 2.828657 3.620356 2.953896 3.651449 2.924502 4.001392 4.541328 4.239218 5.271156 5.407963 3.579982 5.050543 4.826139 3.033441 6.188241 5.832186 6.998570 6.831642 1.392467 0.000000 5.072001 4.110709 4.094325 2.375755 2.380651 2.375468 4.736114 5.737098 5.376051 6.298801 6.440830 4.879080 6.192572 5.749532 4.422955 7.394659 6.658774 8.118815 7.782430 2.414912 1.396195 0.000000 4.840011 2.746169 1.359083 4.903178 4.942964 4.903665 6.272224 6.153568 5.441330 6.920917 6.626798 4.897193 6.849212 6.920789 4.108730 7.784803 7.918703 8.680262 8.728722 1.396424 2.384239 2.735246 0.000000 4.092898 2.687524 5.281959 5.100057 6.750193 5.603538 3.550024 3.031313 1.162068 4.464264 5.029534 2.482085 2.871670 3.208505 1.408072 3.358189 3.910200 4.033192 4.261730 3.487221 3.541180 4.824223 4.757646 0.000000 5.896990 4.612066 3.623462 3.448924 2.743517 3.474840 6.118254 6.915098 6.349729 7.470950 7.421940 5.918404 7.456482 7.096964 5.359838 8.611344 7.997723 9.364011 9.076709 2.817487 2.431937 1.392761 2.387257 5.815977 0.000000 5.795673 4.062470 2.356084 4.612443 4.136057 4.631998 6.784331 7.093291 6.376742 7.744372 7.503199 5.924528 7.741481 7.609134 5.229719 8.782551 8.560805 9.614883 9.502936 2.443212 2.797112 2.401202 1.380661 5.786706 1.392705 0.000000 5.748305 5.306654 5.593725 1.360425 1.351447 1.362112 4.377598 6.009562 5.872245 6.409174 6.790103 5.450126 6.285995 5.552294 5.202239 7.562866 6.334250 8.151894 7.599673 3.769878 2.481057 1.499779 4.234684 5.442084 2.515116 3.785171 0.000000 5.581009 6.083163 7.951252 3.315636 5.025413 3.453712 1.435644 4.136025 4.750108 4.473273 5.661188 4.549333 3.668284 2.401299 4.779615 4.830627 2.848345 5.069253 4.242330 5.595772 4.409668 4.758404 6.784489 4.557273 6.136419 7.039367 3.984192 0.000000 3.086857 5.440651 7.728552 5.910101 6.918519 4.783323 2.668875 2.107102 5.619496 1.094442 2.175336 2.882830 2.861819 3.106148 4.111981 4.014063 4.375945 5.063739 5.198097 5.648362 5.027765 5.868861 6.901143 4.787064 7.094773 7.551485 5.759979 3.758892 0.000000 3.622543 5.990396 8.587531 7.401319 8.588557 6.495072 3.741556 2.102465 5.864162 1.090220 2.171879 3.253389 2.683552 3.502255 4.528361 3.262531 4.559373 4.383030 4.915103 6.665947 6.297341 7.330897 7.961991 5.096827 8.531566 8.812867 7.367512 4.978392 1.781329 0.000000 2.422406 5.220123 7.553651 8.144212 8.972968 7.017939 5.214025 2.847265 6.425413 2.176704 1.090344 3.075754 4.101519 5.179188 4.348309 4.596499 6.413869 5.955434 6.730356 6.146673 6.219787 7.336853 7.230442 5.403416 8.267245 8.217519 7.782771 6.548455 3.068021 2.413724 0.000000 2.428200 5.597361 7.564420 7.451844 7.978267 5.957057 4.885658 3.322769 7.003433 2.180372 1.088860 3.494067 4.606954 5.283486 4.823522 5.491375 6.608534 6.777372 7.245795 6.010349 5.811643 6.673104 7.021809 5.951033 7.604118 7.760913 6.921099 5.999786 2.414063 2.730299 1.784666 0.000000 4.780508 5.438913 8.347595 7.905189 9.571246 7.842776 4.477550 2.640744 4.061010 3.539483 4.358050 3.443267 2.133001 3.402941 3.867211 1.083991 3.878488 2.163168 3.395716 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2.821684 5.102721 4.154855 6.666333 5.492318 5.810718 7.868827 5.383985 7.180327 8.116436 4.932694 1.094122 4.026388 5.079799 6.944258 6.380041 6.018328 2.349495 6.121812 4.674381 4.525575 7.647050 9.169179 1.782166 1.792796 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:.3836,-2.2765,1.9093;-.9296,-2.4199,-.9927;-3.7951,-2.8414,-1.2616;-1.9573,3.0473,-.4243;-3.8017,3.1061,.7249;-1.9737,2.3588,1.6348;1.6231,1.6888,.5913;2.3294,-.9027,.889;1.3532,-.2832,-2.8423;2.5575,-.7961,2.3445;1.8742,-2.0031,2.9607;1.1624,-1.484,.5315;3.0845,-.0529,.0175;2.7157,1.2989,-.1148;.5683,-1.5026,-.7236;4.1785,-.5615,-.6704;3.462,2.1244,-.9586;4.9182,.2626,-1.5161;4.5518,1.5993,-1.6538;-2.2056,-1.1989,-.6587;-1.958,.1003,-.2231;-3.0229,.9705,.0178;-3.5382,-1.5755,-.8391;1.0471,-.817,-1.8565;-4.3435,.5701,-.1704;-4.6023,-.727,-.6065;-2.7014,2.3594,.4834;1.2196,3.065,.5246;2.1273,.1425,2.7074;3.6305,-.7979,2.5371;2.4985,-2.8959,2.9152;1.5566,-1.8236,3.9866;4.43,-1.6087,-.5471;3.1933,3.1634,-1.091;5.7641,-.1362,-2.0628;5.1156,2.2503,-2.3129;-.9374,.4317,-.0714;-5.1628,1.2507,.017;-5.6127,-1.0826,-.7658;.367,3.1513,1.1935;.9212,3.3355,-.4916;2.0234,3.7228,.8683; 0.2176186 0.1264222 0.1047772 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= 1.59D-06 NBF= 1234 NBsUse= 1225 1.00D-06 EigRej= 9.61D-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 1386 1386 1386 1386 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -2113.38770725753 -2113.43695861130 -0.049251353772 -2113.48633494806 -0.049376336756 -2113.48701897837 -0.000684030313 -2113.48711560932 -0.000096630948 -2113.48712894155 -0.000013332236 -2113.48713168735 -0.000002745792 -2113.48713174469 -0.000000057344 -2113.48713176834 -0.000000023652 -2113.48713176858 -0.000000000235 -2113.48713176876 -0.000000000185 -2113.48713176898 -0.000000000223 -2113.48713177 12 2.106772186926e+03 -1.116358618410e+04 3.851895588864e+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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2.91574 2.92408 2.93071 2.93401 2.93965 2.94609 2.95470 2.96109 2.96941 2.97252 2.97858 2.98285 2.99139 3.00590 3.01064 3.02168 3.03556 3.04529 3.05282 3.05509 3.05877 3.07106 3.07664 3.08513 3.08952 3.09295 3.11016 3.11561 3.12245 3.12918 3.13535 3.14192 3.15223 3.16584 3.17059 3.17302 3.18164 3.18639 3.19192 3.19806 3.20959 3.21543 3.22395 3.22505 3.22818 3.23057 3.23923 3.25011 3.25522 3.26075 3.27394 3.27833 3.28188 3.28893 3.29491 3.30589 3.31056 3.31270 3.32092 3.32211 3.32917 3.33289 3.33795 3.34426 3.36953 3.37476 3.37667 3.38840 3.39639 3.39739 3.40427 3.40873 3.41311 3.41764 3.42319 3.43715 3.44181 3.45295 3.46319 3.47220 3.47828 3.48158 3.49036 3.49233 3.50179 3.50396 3.50879 3.52813 3.53536 3.54115 3.55108 3.55452 3.56535 3.57433 3.58960 3.60175 3.60638 3.61667 3.62603 3.63030 3.63878 3.64470 3.65225 3.67593 3.68086 3.68251 3.68850 3.69003 3.69751 3.70637 3.70985 3.72298 3.72631 3.73531 3.74109 3.74934 3.77488 3.78602 3.79625 3.80518 3.80887 3.82069 3.83055 3.84401 3.84881 3.86448 3.87733 3.88170 3.90034 3.91227 3.94878 3.96347 3.97794 3.98484 4.00325 4.02208 4.04022 4.04721 4.07150 4.10474 4.11119 4.13279 4.14112 4.16237 4.16954 4.16982 4.18751 4.18901 4.19591 4.20670 4.21509 4.23981 4.26493 4.26813 4.27191 4.27558 4.28208 4.29001 4.30686 4.31330 4.31565 4.32219 4.32993 4.33684 4.34430 4.34835 4.35179 4.35379 4.36178 4.37562 4.38173 4.39366 4.39850 4.41765 4.42502 4.43352 4.44119 4.44626 4.45347 4.47610 4.48150 4.48272 4.49033 4.49857 4.50135 4.50424 4.50787 4.51671 4.53681 4.55122 4.56430 4.57349 4.58177 4.58748 4.59545 4.60142 4.60447 4.60788 4.61869 4.62109 4.63885 4.65326 4.65816 4.67742 4.68723 4.68978 4.69507 4.70764 4.71695 4.72489 4.74060 4.74624 4.75081 4.76218 4.76745 4.77165 4.77430 4.78612 4.79369 4.79502 4.80219 4.80916 4.82026 4.83731 4.84879 4.87252 4.88346 4.89942 4.90988 4.91432 4.92059 4.93617 4.94268 4.96352 4.98068 4.99215 5.00203 5.00854 5.02835 5.04420 5.09901 5.11562 5.12698 5.15112 5.16151 5.17542 5.19503 5.20150 5.20790 5.21928 5.24527 5.28392 5.30977 5.32623 5.32703 5.38876 5.39401 5.41088 5.48122 5.51409 5.54066 5.56800 5.59985 5.61591 5.66493 5.68377 5.70033 5.71859 5.74675 5.74934 5.78223 5.82991 5.85795 5.88028 5.90554 5.91433 5.93904 5.94585 5.95029 5.96329 5.97197 6.01460 6.03948 6.08738 6.15887 6.24046 6.39431 6.42704 6.44290 6.47778 6.48942 6.51445 6.54091 6.55052 6.55764 6.57595 6.58413 6.59313 6.60132 6.60582 6.61705 6.61854 6.63346 6.63968 6.65888 6.66057 6.70824 6.71936 6.72368 6.73557 6.73978 6.74333 6.75806 6.79113 6.80761 6.84135 6.84296 6.86258 6.87152 6.88667 6.89892 6.90880 6.95751 7.04753 7.09343 7.10549 7.11487 7.13239 7.13691 7.14573 7.14934 7.16767 7.17866 7.18655 7.19565 7.21397 7.22873 7.23194 7.24622 7.25982 7.26601 7.28064 7.28932 7.30055 7.32447 7.33720 7.34298 7.34731 7.35172 7.35434 7.37199 7.37884 7.39902 7.40393 7.41006 7.41729 7.43685 7.44310 7.44755 7.45149 7.45325 7.46435 7.46756 7.48987 7.49817 7.50173 7.51923 7.53541 7.54603 7.55430 7.56407 7.60945 7.61733 7.62061 7.64427 7.66164 7.66447 7.67333 7.67801 7.68892 7.71316 7.72164 7.73399 7.73797 7.76059 7.84917 7.85345 7.86307 7.86883 7.91326 7.93664 7.95252 7.95809 7.97459 7.97933 7.98346 7.99004 7.99552 8.02181 8.06425 8.09802 8.10317 8.12418 8.13339 8.19949 8.21702 8.25223 8.25625 8.26290 8.28658 8.30035 8.34592 8.35847 8.37108 8.40031 8.41228 8.43303 8.46320 8.49254 8.51782 8.57293 8.70298 8.75564 8.81960 9.01207 9.09773 9.13261 9.38186 9.38313 10.25800 10.27408 10.58287 10.69830 10.89171 10.89441 10.92929 11.21313 11.29679 11.43348 14.49573 14.56833 14.57337 15.03790 15.10681 17.53289 17.65967 17.96246 17.96427 17.99998 18.08089 19.29382 19.30193 19.32337 19.32610 19.35101 19.35306 19.35738 19.37074 19.38062 19.38198 19.39361 19.40860 19.44204 19.46466 19.46976 19.48147 19.62598 19.73007 19.84246 19.86335 24.01099 24.10241 24.26542 24.33754 24.42486 24.49953 24.72141 24.94661 24.95672 24.98645 25.00335 25.34138 25.36638 25.36719 25.41692 25.41711 25.50142 25.79215 25.79874 36.18457 37.04062 50.29810 66.97707 67.01910 67.03042 67.05695 189.60082 189.81534 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 -0.565428 -0.707467 -0.532591 -0.436344 -0.568455 -0.442726 -0.570023 -0.172248 -1.282683 0.201523 -0.318742 0.576547 0.071561 0.237960 0.548888 -0.001323 -0.357733 -0.190945 -0.232969 0.757907 -0.589233 0.260428 -0.037895 0.838693 -0.135673 -0.241355 1.556891 -0.238631 0.185568 0.188742 0.191850 0.187795 0.165905 0.160471 0.156259 0.152594 0.296279 0.164090 0.169590 0.192539 0.193098 0.167288 -0.00000 3.5420 1.4232 8.3857 9.2137 -144.5869 -172.8756 -180.6182 -2.1036 13.1864 -11.6539 21.4400 -6.8487 -14.5913 -2.1036 13.1864 -11.6539 -86.3941 86.6166 134.6187 57.4703 3.7958 1.5591 5.5856 -0.9146 20.9862 -15.1317 -7282.1208 -3703.5461 -2122.5492 -132.5859 -56.6146 -21.5292 -19.3102 188.5496 -67.4958 -1985.3181 -1646.4906 -926.1866 -95.6012 -7.8656 -49.9316 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-322 APULGAR 2023-02-07T00:00:00.000 0 Single Point flutianilCONF5 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2113.4871318 RMSD=4.630e-09 Dipole=-1.2093533,-0.388592,3.3950922 Quadrupole=14.5162622,-4.3165015,-10.1997606,-2.2221704,-10.9388802,9.0104831 PG=C01 [X(C19H14F4N2O1S2)] 0 -0.2325959672 2.3678914881 1.8707920384 0 0.9041661946 2.3573763646 -1.1082282207 0 3.7624521768 2.6466104292 -1.5639533438 0 1.7418476082 -3.1266171009 -0.4053828379 0 3.6495323625 -3.2256489286 0.632219959 0 1.9129329854 -2.3706094622 1.6227640797 0 -1.7111003935 -1.5828367715 0.7738885444 0 -2.2916931491 1.0450667446 1.0195490073 0 -1.5731220137 0.2593004766 -2.7387604023 0 -2.4339010954 0.9973508618 2.4890565352 0 -1.6654405024 2.1940542984 3.0190454125 0 -1.1263326015 1.5635769652 0.5718319124 0 -3.1330087634 0.1995582056 0.2263334923 0 -2.8283052233 -1.1704646432 0.1210735312 0 -0.6103454835 1.5145310243 -0.7166121115 0 -4.2456789048 0.7311421176 -0.4125006231 0 -3.658103916 -1.9911857684 -0.6459447004 0 -5.0689471388 -0.0886046045 -1.1818367632 0 -4.7663919743 -1.4435742507 -1.2928658558 0 2.147660955 1.0947846227 -0.8076731973 0 1.8746932286 -0.1772129159 -0.3112107369 0 2.9161832794 -1.0835809331 -0.1034736669 0 3.4807761915 1.4077459406 -1.0812744961 0 -1.185487088 0.8123576224 -1.7931029059 0 4.2378802305 -0.7465985381 -0.3851511773 0 4.5218067512 0.5228608003 -0.8826318744 0 2.5677797771 -2.4410984825 0.430473509 0 -1.3686899996 -2.9764434152 0.7327947134 0 -2.0206938643 0.0538894453 2.8591160179 0 -3.4921226965 1.0514591919 2.7456096039 0 -2.2546068866 3.110634799 2.978878713 0 -1.2928920517 2.0356511273 4.0298529901 0 -4.4463551943 1.791662908 -0.3121991955 0 -3.4405385975 -3.0446046027 -0.7565609476 0 -5.9300149216 0.3275178388 -1.6907796182 0 -5.39569515 -2.0916036266 -1.8929481856 0 0.8527294372 -0.4593855529 -0.0865721412 0 5.0387535616 -1.4550193313 -0.2227968856 0 5.5341568878 0.8293636195 -1.1150805802 0 -0.4807978763 -3.0766524997 1.3519652889 0 -1.1446837256 -3.2934706976 -0.2889995564 0 -2.1759560934 -3.5873838768 1.1477363763