Gaussian 16 GINC-CIBELES2-303 PAULAPLA Optimization triflumizole_E CONF145 water EM64L-G16RevC.01 13-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 89 89 604 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H15ClF3N3O)] C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 330.62820959999976 0 1 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2950868/Gau-22671.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950868/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF145/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization triflumizole_E CONF145 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 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 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7291 1.3412 1.3378 1.3354 1.3947 1.418 1.3975 1.3813 1.3682 1.2654 1.3891 1.2964 1.3761 1.5142 1.0937 1.0965 1.5125 1.0983 1.0973 1.4002 1.3926 1.5212 1.0933 1.0924 1.3873 1.4979 1.3832 1.0821 1.3841 1.0807 1.3544 1.0745 1.0898 1.0902 1.0917 1.0775 1.3843 1.0812 1.0778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 114.1917 128.7067 124.7339 106.5551 122.643 105.5754 116.5085 116.9201 126.571 113.7371 107.6183 111.6064 108.4199 108.3334 106.8592 109.036 109.8938 110.8372 110.3558 109.3819 107.325 120.3072 120.7647 118.7149 113.9156 109.3455 107.0135 110.2949 109.7467 106.1921 120.4441 119.4965 120.0564 121.0513 119.486 119.4561 119.5638 120.8994 119.5367 105.3148 123.6916 130.9677 112.0596 110.7911 111.2774 107.2967 107.737 107.4641 111.815 121.9907 126.1806 106.7998 106.6649 111.8418 106.7558 112.2 112.2004 119.3347 119.8136 120.8517 119.3415 119.7752 120.8831 110.733 121.8575 127.4095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 69.5284 -170.3513 -53.4106 177.4636 56.3871 -62.0755 -158.6413 21.1758 20.5035 -159.6794 178.7672 0.4377 -0.4996 -178.8291 -179.2899 1.9748 0.0139 -178.7214 -179.7674 0.4357 114.2012 -71.1706 0.471 179.1421 -0.8056 179.2428 37.6765 -81.9903 162.3906 -142.5274 97.8059 -17.8132 -61.2331 62.6727 177.2866 59.5609 -176.5333 -61.9194 177.4159 -58.6784 55.9356 175.8392 -4.7871 1.1019 -179.5243 -175.3984 3.664 -0.6861 178.3763 63.3725 -176.8248 -57.3293 -60.0192 59.7835 179.2791 -176.6759 -56.8733 62.6223 -0.8545 179.2768 179.7753 -0.0935 -59.1192 60.873 -178.9383 120.2571 -119.7507 0.438 0.0237 -179.9554 -179.0391 0.9819 -179.669 0.175 0.2015 -179.9544 0.8085 -179.2433 178.9677 -1.0841 -179.9167 0.2399 0.0621 -179.7813 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 627 A 604 A 965 627 2153.4189996211 38 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= 604 RedAO= T EigKep= 1.54D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.97D-07 NBFU= 602 Berny optimization. local minimum Step number 14 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00203 0.00293 0.00492 0.00508 0.01063 0.01263 0.01507 0.01687 0.01749 0.01845 0.02078 0.02213 0.02252 0.02276 0.02287 0.02296 0.02304 0.02319 0.02351 0.02382 0.02500 0.02589 0.03054 0.03576 0.04507 0.04908 0.05046 0.05410 0.05568 0.05627 0.05754 0.07083 0.07415 0.08591 0.10540 0.11339 0.11963 0.12330 0.12786 0.13741 0.14518 0.15269 0.15955 0.15990 0.15998 0.16002 0.16004 0.16007 0.16057 0.16164 0.20897 0.21927 0.21973 0.22384 0.22733 0.23307 0.23415 0.23941 0.24564 0.24845 0.24941 0.24995 0.25168 0.25322 0.26109 0.26757 0.29670 0.30019 0.30591 0.30960 0.31544 0.32763 0.33674 0.33929 0.34098 0.34226 0.34398 0.34481 0.34560 0.34657 0.34801 0.35037 0.35752 0.35849 0.35943 0.36249 0.36302 0.36565 0.38297 0.40080 0.43400 0.43819 0.44316 0.45898 0.46470 0.46894 0.47631 0.48180 0.48361 0.49146 0.49960 0.50372 0.53378 0.54779 0.57075 0.58544 0.67149 0.86248 -1.01224135e-06 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 3.33107 2.56755 2.56871 2.55615 2.67591 2.72613 2.66841 2.63045 2.60402 2.40508 2.64759 2.47502 2.62914 2.87504 2.06534 2.06626 2.86757 2.07500 2.07159 2.66067 2.64501 2.89113 2.07020 2.06963 2.63279 2.84147 2.62600 2.04681 2.62368 2.04268 2.57179 2.03221 2.06554 2.06643 2.06914 2.03582 2.62725 2.04563 2.03757 1.97953 2.23125 2.18984 1.86106 2.14097 1.84264 2.03761 2.01617 2.22894 1.96942 1.86926 1.93491 1.89797 1.89991 1.89037 1.89814 1.90077 1.91045 1.93779 1.92899 1.88741 2.09190 2.11856 2.06923 1.98130 1.89769 1.87135 1.92682 1.91967 1.86248 2.10714 2.09086 2.08514 2.11268 2.07601 2.09449 2.07986 2.10146 2.10187 1.84244 2.13588 2.30466 1.94343 1.93657 1.93422 1.88117 1.88266 1.88341 1.94853 2.12353 2.21073 1.85256 1.85625 1.96339 1.85395 1.96322 1.96572 2.08010 2.09810 2.10497 2.07924 2.08679 2.11715 1.92991 2.12390 2.22937 1.16293 -3.03231 -0.97335 3.02884 0.91488 -1.14527 -2.75040 0.42156 0.44666 -2.66457 -3.11056 0.05050 -0.01611 -3.13824 3.10415 -0.00931 0.00826 -3.10520 -3.10123 0.00572 2.05155 -1.18106 0.00306 3.11481 -0.01380 3.12980 0.79305 -1.27825 2.94883 -2.31427 1.89762 -0.15849 -1.12470 1.02720 3.03474 0.96638 3.11828 -1.15737 3.06085 -1.07043 0.93710 3.07612 -0.07668 0.02299 -3.12982 -3.06641 0.07226 -0.01469 3.12399 1.07686 -3.11094 -1.01884 -1.05901 1.03638 3.12847 -3.10976 -1.01437 1.07772 -0.01717 3.12471 3.13560 -0.00570 -0.97407 1.11697 -3.07170 2.15645 -2.03569 0.05882 0.00073 -3.13655 -3.13791 0.00799 -3.13736 0.00275 0.00394 -3.13914 0.01864 -3.12511 3.13809 -0.00566 -3.13764 0.00544 -0.00038 -3.14048 0.00003 0.00001 0.00006 0.00004 -0.00000 0.00002 -0.00004 0.00001 -0.00003 0.00004 0.00003 -0.00003 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00006 -0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00003 0.00001 -0.00000 0.00004 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00012 0.00008 0.00011 0.00012 0.00002 0.00002 -0.00009 0.00002 -0.00000 0.00004 0.00003 -0.00002 0.00002 0.00005 -0.00002 -0.00002 0.00003 -0.00002 -0.00002 -0.00002 0.00001 0.00004 -0.00003 0.00000 -0.00000 -0.00018 0.00000 0.00000 -0.00002 -0.00001 -0.00005 -0.00000 -0.00003 -0.00002 -0.00001 0.00000 -0.00006 -0.00000 -0.00000 -0.00003 -0.00003 0.00005 -0.00002 -0.00006 0.00002 -0.00001 0.00009 -0.00008 0.00001 -0.00000 -0.00003 -0.00006 -0.00006 0.00014 0.00008 0.00000 -0.00006 -0.00005 -0.00003 0.00006 0.00010 -0.00008 -0.00002 -0.00002 0.00008 -0.00009 0.00002 -0.00005 0.00007 0.00004 -0.00005 0.00001 0.00000 -0.00000 -0.00000 -0.00007 0.00001 0.00006 0.00003 -0.00012 0.00008 0.00001 -0.00004 -0.00004 0.00004 0.00001 0.00002 -0.00000 -0.00004 0.00004 -0.00000 -0.00007 0.00012 -0.00006 -0.00000 -0.00000 -0.00003 0.00001 0.00002 -0.00005 -0.00003 0.00008 -0.00003 -0.00004 0.00007 0.00006 -0.00001 0.00015 -0.00028 -0.00027 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-0.00003 0.00001 0.00002 -0.00005 -0.00003 0.00008 -0.00003 -0.00004 0.00007 0.00006 -0.00001 0.00015 -0.00028 -0.00027 -0.00030 0.00020 0.00007 0.00033 0.00020 0.00012 0.00027 0.00001 0.00016 -0.00018 -0.00008 -0.00007 0.00003 0.00024 0.00040 -0.00040 -0.00041 0.00009 -0.00001 -0.00008 -0.00001 -0.00020 -0.00017 -0.00028 -0.00035 -0.00032 -0.00043 0.00039 0.00046 0.00053 0.00041 0.00048 0.00055 0.00043 0.00050 0.00057 -0.00010 0.00031 -0.00009 0.00032 0.00003 0.00007 0.00003 0.00007 0.00040 0.00043 0.00040 0.00029 0.00033 0.00030 0.00023 0.00026 0.00023 0.00010 0.00006 -0.00030 -0.00034 -0.00005 0.00003 -0.00005 0.00035 0.00043 0.00035 0.00002 -0.00002 -0.00003 -0.00006 -0.00004 -0.00006 0.00000 -0.00001 0.00004 -0.00004 -0.00013 -0.00021 -0.00002 -0.00000 0.00001 0.00003 3.33118 2.56763 2.56882 2.55627 2.67593 2.72615 2.66832 2.63046 2.60401 2.40512 2.64762 2.47500 2.62916 2.87509 2.06532 2.06624 2.86760 2.07498 2.07157 2.66065 2.64501 2.89117 2.07017 2.06963 2.63279 2.84129 2.62600 2.04681 2.62366 2.04267 2.57174 2.03221 2.06552 2.06641 2.06913 2.03583 2.62719 2.04563 2.03757 1.97949 2.23122 2.18989 1.86104 2.14091 1.84266 2.03760 2.01626 2.22887 1.96944 1.86925 1.93488 1.89791 1.89985 1.89051 1.89822 1.90077 1.91039 1.93774 1.92896 1.88746 2.09200 2.11848 2.06921 1.98128 1.89777 1.87125 1.92684 1.91961 1.86255 2.10718 2.09081 2.08514 2.11269 2.07601 2.09449 2.07979 2.10147 2.10193 1.84247 2.13576 2.30474 1.94345 1.93653 1.93418 1.88121 1.88267 1.88343 1.94853 2.12349 2.21077 1.85256 1.85618 1.96351 1.85389 1.96322 1.96572 2.08007 2.09812 2.10499 2.07919 2.08676 2.11723 1.92988 2.12386 2.22944 1.16298 -3.03232 -0.97321 3.02856 0.91461 -1.14558 -2.75020 0.42162 0.44699 -2.66437 -3.11044 0.05077 -0.01610 -3.13807 3.10397 -0.00940 0.00820 -3.10517 -3.10099 0.00612 2.05115 -1.18147 0.00316 3.11480 -0.01389 3.12979 0.79285 -1.27842 2.94856 -2.31462 1.89730 -0.15891 -1.12432 1.02766 3.03527 0.96679 3.11877 -1.15681 3.06128 -1.06993 0.93768 3.07603 -0.07638 0.02290 -3.12950 -3.06638 0.07234 -0.01466 3.12406 1.07725 -3.11051 -1.01844 -1.05872 1.03670 3.12877 -3.10953 -1.01411 1.07796 -0.01707 3.12477 3.13530 -0.00604 -0.97412 1.11700 -3.07175 2.15680 -2.03526 0.05917 0.00075 -3.13657 -3.13794 0.00793 -3.13740 0.00269 0.00394 -3.13915 0.01868 -3.12515 3.13796 -0.00587 -3.13766 0.00544 -0.00036 -3.14045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000013 0.001757 0.000332 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.213560e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7627 1.3587 1.3593 1.3527 1.416 1.4426 1.4121 1.392 1.378 1.2727 1.401 1.3097 1.3913 1.5214 1.0929 1.0934 1.5175 1.098 1.0962 1.408 1.3997 1.5299 1.0955 1.0952 1.3932 1.5036 1.3896 1.0831 1.3884 1.0809 1.3609 1.0754 1.093 1.0935 1.0949 1.0773 1.3903 1.0825 1.0782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.4185 127.8411 125.4686 106.6312 122.6686 105.5757 116.7462 115.5178 127.7091 112.8397 107.1004 110.8624 108.7455 108.857 108.3101 108.7552 108.9061 109.4609 111.0273 110.523 108.1404 119.8573 121.3844 118.5582 113.52 108.7298 107.2203 110.3984 109.9888 106.7123 120.7301 119.7973 119.4694 121.0479 118.9465 120.0054 119.1674 120.4046 120.428 105.564 122.377 132.0471 111.3505 110.9572 110.8226 107.7829 107.8684 107.9114 111.6428 121.6691 126.6657 106.1438 106.3553 112.4938 106.2236 112.4843 112.6275 119.1811 120.2125 120.606 119.1317 119.5644 121.3038 110.5756 121.6906 127.7337 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 66.6307 -173.7385 -55.7691 173.5395 52.419 -65.6194 -157.5863 24.1533 25.5917 -152.6686 -178.2222 2.8933 -0.9231 -179.8076 177.8547 -0.5337 0.4735 -177.9148 -177.6875 0.328 117.5451 -67.6698 0.1755 178.4655 -0.7909 179.3241 45.4386 -73.2383 168.9557 -132.5977 108.7254 -9.0806 -64.4408 58.8543 173.8775 55.3694 178.6645 -66.3123 175.3737 -61.3311 53.6921 176.2489 -4.3937 1.3171 -179.3254 -175.6925 4.1403 -0.8416 178.9912 61.6992 -178.2437 -58.3754 -60.677 59.38 179.2484 -178.1763 -58.1193 61.749 -0.984 179.0329 179.6565 -0.3266 -55.81 63.9977 -175.9952 123.5556 -116.6367 3.3704 0.0421 -179.7111 -179.789 0.4578 -179.7574 0.1576 0.2257 -179.8593 1.0681 -179.0556 179.7995 -0.3243 -179.7737 0.3116 -0.0215 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0413185134 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.045207 0.000000 6.038822 2.150803 0.000000 5.150523 2.146999 2.145539 0.000000 7.750462 4.176141 5.625921 6.161484 0.000000 8.051238 4.004519 4.352112 5.821207 2.828311 0.000000 5.895441 2.914265 2.871776 4.165420 3.567742 2.265537 0.000000 9.915613 5.299252 5.189573 6.986667 4.684536 2.206977 4.029770 0.000000 6.709478 3.283552 3.824882 4.978338 2.436842 1.397452 1.265405 3.540298 0.000000 6.640160 3.811359 4.915898 5.560926 1.394711 2.482272 2.485411 4.655212 1.514188 0.000000 7.839690 3.444285 5.231610 5.493374 1.418024 3.360755 3.898254 4.939434 3.004027 2.361551 0.000000 4.508799 2.948523 2.966645 3.643273 4.138426 3.580365 1.389145 5.415969 2.329664 2.917279 4.393634 0.000000 9.217173 4.679473 6.524933 6.710643 2.386983 4.405482 5.343755 5.577985 4.363480 3.669101 1.512541 5.905421 0.000000 3.983395 2.353156 2.355354 2.353422 4.893826 4.535162 2.419382 6.181202 3.372191 3.888308 4.762215 1.400202 6.230053 0.000000 3.981942 4.256005 4.265427 4.755674 4.631350 4.358101 2.418276 6.301000 3.081404 3.270833 5.178191 1.392584 6.659745 2.402816 0.000000 2.692726 3.426849 3.425244 2.697529 5.894391 5.847573 3.686891 7.555042 4.601575 4.864470 5.764932 2.419426 7.196527 1.387284 2.772418 0.000000 9.177942 5.186634 5.707725 7.117943 2.890686 1.381308 3.564279 2.246740 2.505008 2.992343 3.653809 4.803987 4.310251 5.826996 5.389373 7.098017 0.000000 9.551967 5.809449 7.736271 7.723435 2.941713 5.486717 6.310430 6.833361 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7.413148 1.075401 5.223554 3.247555 6.454891 6.775880 7.630817 2.229132 2.443413 3.847038 4.688417 3.907285 4.123477 5.463775 4.930738 8.299858 0.000000 9.224957 6.065745 7.985035 7.896624 2.705494 5.446117 6.175629 6.860985 5.145054 3.915586 2.836816 6.479388 2.180146 6.989200 6.808540 7.716825 5.211222 1.093037 6.460873 7.138788 7.559194 7.970794 6.155435 4.193107 4.122834 3.151946 3.850627 2.530129 3.080663 6.742914 8.296077 4.686558 0.000000 10.153928 6.453742 8.530349 8.214929 3.968879 6.473688 7.233500 7.556179 6.294020 5.284642 3.493251 7.548092 2.175582 7.801749 8.080063 8.513054 6.300171 1.093505 7.240833 7.664906 8.775999 8.965615 7.007199 5.758832 5.447831 3.783597 4.318073 2.516382 2.502163 8.168996 8.911897 5.970455 1.766512 0.000000 8.475303 5.486661 7.578272 7.032034 3.380567 6.083271 6.296396 7.574312 5.531271 4.409003 2.804319 6.326671 2.174975 6.488335 6.754327 7.023710 6.216717 1.094939 6.968649 6.541927 7.278275 7.392611 7.151871 4.989514 4.248187 2.590794 3.786588 3.081842 2.523845 6.958460 7.411237 5.893171 1.768633 1.769493 0.000000 8.284641 3.442307 3.148330 4.976854 4.544024 2.149008 2.649156 2.135672 2.772782 4.186106 4.492864 3.906420 5.566556 4.364722 5.064707 5.744661 3.247867 6.919521 1.077312 3.806742 6.290978 6.561125 3.204899 4.790677 4.774800 5.003671 3.558322 5.422321 5.784507 5.189592 6.332487 4.226903 7.028953 7.710610 7.294160 0.000000 2.874783 6.033556 6.026796 6.022936 6.267978 6.491302 4.587587 8.541509 5.166547 5.010543 6.675713 3.407657 8.065289 3.872397 2.148668 3.402391 7.395891 8.276039 7.353807 5.376009 1.082503 2.153406 8.558007 5.065596 4.208694 6.051106 6.851176 8.713332 8.551569 2.476008 4.293095 7.270821 8.037018 9.355335 7.837176 7.193350 0.000000 11.353220 6.792471 7.248299 8.783935 4.878600 3.247234 5.501211 2.162035 4.598156 5.142573 5.523551 6.849350 5.878463 7.785503 7.516979 9.126499 2.193360 6.885097 3.175149 7.564019 8.895644 9.604069 1.078238 5.088252 6.217904 6.519331 5.123235 5.083106 6.509682 7.088105 9.895860 2.741587 6.584401 7.374588 7.734632 4.192092 9.515526 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3293954 0.1405496 0.1309853 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= 617 616 617 617 617 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2144.5339012941 38 38 38 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 -0.0415042825 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2130.9972101072 38 38 38 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 -0.0409493243 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2142.7226239945 38 38 38 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 -0.0414128264 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.9306906040 38 38 38 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 -0.0414833206 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.7399335412 38 38 38 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 -0.0414401135 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2144.0588996207 38 38 38 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 -0.0414453186 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2144.3869121131 38 38 38 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 -0.0414713926 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2144.3594659829 38 38 38 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 -0.0414612157 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2144.5191806430 38 38 38 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 -0.0414776234 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2144.4796142557 38 38 38 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 -0.0414742940 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2144.5594019849 38 38 38 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 -0.0414787635 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2144.7529950169 38 38 38 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 -0.0414903797 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2144.5572938247 38 38 38 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 -0.0414787617 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 604 RedAO= T EigKep= 1.64D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.37D-07 NBFU= 602 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= 622 620 621 621 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69315524046 -1579.89156301290 -0.198407772440 -1580.16835054646 -0.276787533561 -1580.19227973841 -0.023929191953 -1580.20285184096 -0.010572102549 -1580.20332773224 -0.000475891280 -1580.20338605614 -0.000058323897 -1580.20339198160 -0.000005925458 -1580.20339230011 -0.000000318519 -1580.20339236961 -0.000000069491 -1580.20339237396 -0.000000004350 -1580.20339237434 -0.000000000382 -1580.20339237454 -0.000000000203 -1580.20339237447 0.000000000068 -1580.20339237434 0.000000000129 -1580.20339237 15 1.575505442934e+03 -8.022785425998e+03 2.713688489003e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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. 5.88085876e-01 2.20433912e+00 -1.43814857e+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 17 9 9 9 8 7 7 7 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 1 -0.014590680 0.005039996 -0.000389881 0.013727320 0.006770886 -0.006518547 0.005286375 -0.016078999 0.002865270 -0.010079620 -0.002033503 -0.012639345 0.009143225 0.006878684 0.003073265 -0.001448589 0.002100329 0.000015851 -0.002584943 -0.008302149 0.000698994 0.009221744 -0.012701365 -0.001782552 -0.000144434 0.005468912 0.001749070 -0.009847005 0.000380590 0.007283867 -0.001494436 -0.002870433 -0.012237045 -0.000721773 0.000819431 0.000422795 0.001958387 -0.001087491 -0.002071564 -0.001726412 0.000173531 0.000497851 0.000664631 0.001353576 0.005261103 -0.003575128 -0.000708140 -0.004392603 0.005480108 0.008080333 0.004429993 0.000823700 0.003529197 -0.000215856 -0.013122489 -0.007863577 -0.005807270 -0.007043119 0.008525010 0.009969773 -0.000369660 0.002225581 0.004729010 0.007455252 -0.002581210 -0.000235418 0.012582312 0.003186850 0.003893511 0.001352943 -0.000554484 0.000358972 0.000742292 -0.000474950 -0.000972588 -0.001120670 0.000818023 0.001290154 -0.000567114 -0.001074736 0.001936373 0.000896287 -0.000805645 0.001577654 -0.000368478 -0.000453910 -0.002024706 0.001536157 0.000066926 -0.000066111 0.000847450 -0.000723867 -0.001053155 -0.001834787 0.000432757 -0.000602033 -0.000047218 -0.000308340 0.002346263 0.001887194 0.000776513 -0.001363585 -0.002330837 0.000489795 -0.000580637 -0.000201195 0.000866492 -0.000069156 -0.000974409 0.000627235 0.000524015 0.000587620 0.000012151 0.000098265 0.016078999 0.005051419 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.20746329558 -1580.20754257455 -0.000079278962 -1580.20754289358 -0.000000319030 -1580.20754338386 -0.000000490282 -1580.20754342904 -0.000000045181 -1580.20754344290 -0.000000013858 -1580.20754344347 -0.000000000576 -1580.20754344364 -0.000000000171 -1580.20754344362 0.000000000020 -1580.20754344350 0.000000000124 -1580.20754344 10 1.574849818107e+03 -8.004590799012e+03 2.705007215289e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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) PT111363.500S Mon Dec 13 04:18:25 2021 8.35309484e-01 2.10479915e+00 -1.75885282e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2075434 2.566E-9 2.735E-5 -7.2148132,-7.0767093,14.2915225,10.2836469,-0.5514878,2.9759582 C01 [X(C15H15Cl1F3N3O1)] -0.7336119 2.5238439 1.1460848 -0.000025460 0.000016431 0.000005324 0.000007632 -0.000004991 -0.000016215 0.000000841 -0.000052868 0.000012749 -0.000024507 0.000000957 -0.000032461 -0.000005292 -0.000009052 0.000020156 -0.000064851 0.000000500 -0.000009979 -0.000014115 -0.000032630 0.000074437 -0.000031437 0.000026492 -0.000022206 0.000097335 -0.000002012 -0.000053879 -0.000017526 0.000034514 0.000012433 -0.000022457 -0.000001949 -0.000021075 -0.000039063 -0.000002122 -0.000055806 0.000021394 -0.000021816 -0.000007662 0.000041048 0.000007656 -0.000033714 0.000003749 -0.000009497 0.000004594 -0.000052903 0.000005342 0.000004059 0.000043047 -0.000055115 -0.000019618 0.000005523 0.000024608 0.000009821 0.000034563 0.000002092 0.000016450 -0.000012502 0.000095319 0.000093476 -0.000025443 0.000013592 -0.000006990 0.000089053 -0.000029530 0.000020686 -0.000006745 0.000027160 0.000017117 0.000003194 -0.000016759 0.000000263 0.000005514 -0.000008069 -0.000010790 0.000009350 0.000001957 0.000002217 0.000009938 0.000006746 0.000006449 -0.000010657 0.000005666 -0.000004192 -0.000008727 0.000007488 -0.000000826 0.000004451 0.000000830 0.000001547 0.000004368 0.000009892 0.000007289 -0.000013583 -0.000009330 0.000003569 0.000001490 -0.000003631 -0.000011227 -0.000007338 -0.000007815 0.000001205 0.000004373 -0.000004902 0.000005415 -0.000009493 0.000002105 -0.000003860 0.000002762 -0.000003259 0.000005551 0.000002476 -0.000014004 -0.000014308 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-303 PAULAPLA Optimization triflumizole_E CONF145 water EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization triflumizole_E CONF145 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 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 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 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 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF145/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7627 1.3587 1.3593 1.3527 1.416 1.4426 1.4121 1.392 1.378 1.2727 1.401 1.3097 1.3913 1.5214 1.0929 1.0934 1.5175 1.098 1.0962 1.408 1.3997 1.5299 1.0955 1.0952 1.3932 1.5036 1.3896 1.0831 1.3884 1.0809 1.3609 1.0754 1.093 1.0935 1.0949 1.0773 1.3903 1.0825 1.0782 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.4185 127.8411 125.4686 106.6312 122.6686 105.5757 116.7462 115.5178 127.7091 112.8397 107.1004 110.8624 108.7455 108.857 108.3101 108.7552 108.9061 109.4609 111.0273 110.523 108.1404 119.8573 121.3844 118.5582 113.52 108.7298 107.2203 110.3984 109.9888 106.7123 120.7301 119.7973 119.4694 121.0479 118.9465 120.0054 119.1674 120.4046 120.428 105.564 122.377 132.0471 111.3505 110.9572 110.8226 107.7829 107.8684 107.9114 111.6428 121.6691 126.6657 106.1438 106.3553 112.4938 106.2236 112.4843 112.6275 119.1811 120.2125 120.606 119.1317 119.5644 121.3038 110.5756 121.6906 127.7337 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 11 11 11 10 10 10 17 17 19 19 9 9 19 19 9 9 17 17 12 12 9 9 23 23 19 19 6 6 6 7 7 7 5 5 5 26 26 26 27 27 27 7 7 15 15 7 7 14 14 11 11 11 28 28 28 29 29 29 12 12 20 20 12 12 12 16 16 16 12 12 30 30 14 14 31 31 6 6 32 32 15 15 37 37 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 21 21 21 21 10 10 10 11 11 11 9 9 9 9 17 17 17 17 19 19 19 19 9 9 12 12 19 19 23 23 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 16 16 16 16 20 20 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 22 22 22 22 9 24 25 13 26 27 7 10 7 10 23 32 23 32 8 36 8 36 6 10 14 15 6 36 17 38 5 24 25 5 24 25 18 28 29 18 28 29 18 28 29 16 20 16 20 21 30 21 30 33 34 35 33 34 35 33 34 35 22 31 22 31 2 3 4 2 3 4 22 37 22 37 1 21 1 21 8 38 8 38 1 16 1 16 66.6307 -173.7385 -55.7691 173.5395 52.419 -65.6194 -157.5863 24.1533 25.5917 -152.6686 -178.2222 2.8933 -0.9231 -179.8076 177.8547 -0.5337 0.4735 -177.9148 -177.6875 0.328 117.5451 -67.6698 0.1755 178.4655 -0.7909 179.3241 45.4386 -73.2383 168.9557 -132.5977 108.7254 -9.0806 -64.4408 58.8543 173.8775 55.3694 178.6645 -66.3123 175.3737 -61.3311 53.6921 176.2489 -4.3937 1.3171 -179.3254 -175.6925 4.1403 -0.8416 178.9912 61.6992 -178.2437 -58.3754 -60.677 59.38 179.2484 -178.1763 -58.1193 61.749 -0.984 179.0329 179.6565 -0.3266 -55.81 63.9977 -175.9952 123.5556 -116.6367 3.3704 0.0421 -179.7111 -179.789 0.4578 -179.7574 0.1576 0.2257 -179.8593 1.0681 -179.0556 179.7995 -0.3243 -179.7737 0.3116 -0.0215 -179.9361 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00159 0.00214 0.00250 0.00361 0.00469 0.00534 0.00797 0.01005 0.01225 0.01245 0.01592 0.01770 0.01852 0.01922 0.02030 0.02227 0.02541 0.02625 0.02661 0.02766 0.02907 0.03469 0.03542 0.03769 0.04349 0.04481 0.04499 0.04819 0.05215 0.05826 0.05935 0.06260 0.07147 0.07692 0.09742 0.10182 0.10369 0.10704 0.10786 0.11267 0.11343 0.11686 0.11999 0.12009 0.12053 0.12494 0.13038 0.13912 0.13995 0.15489 0.15559 0.16615 0.18194 0.18438 0.19229 0.19411 0.20408 0.21047 0.21637 0.22391 0.22922 0.23270 0.23458 0.23548 0.23860 0.24618 0.25099 0.25522 0.27191 0.28264 0.28673 0.30651 0.31244 0.31539 0.31924 0.32052 0.32278 0.32608 0.32957 0.33245 0.33427 0.33572 0.33742 0.34160 0.34601 0.34999 0.35942 0.36172 0.36413 0.36529 0.37236 0.37549 0.38147 0.38723 0.39195 0.39738 0.42132 0.43194 0.43364 0.45293 0.46404 0.46482 0.46928 0.49469 0.50450 0.51547 0.57699 0.86278 Angle between quadratic step and forces= 74.57 degrees. 1 2 3 0.00576504 0.00001793 0.00000000 0.00001113 0.00000039 0.00000039 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 3.33107 2.56755 2.56871 2.55615 2.67591 2.72613 2.66841 2.63045 2.60402 2.40508 2.64759 2.47502 2.62914 2.87504 2.06534 2.06626 2.86757 2.07500 2.07159 2.66067 2.64501 2.89113 2.07020 2.06963 2.63279 2.84147 2.62600 2.04681 2.62368 2.04268 2.57179 2.03221 2.06554 2.06643 2.06914 2.03582 2.62725 2.04563 2.03757 1.97953 2.23125 2.18984 1.86106 2.14097 1.84264 2.03761 2.01617 2.22894 1.96942 1.86926 1.93491 1.89797 1.89991 1.89037 1.89814 1.90077 1.91045 1.93779 1.92899 1.88741 2.09190 2.11856 2.06923 1.98130 1.89769 1.87135 1.92682 1.91967 1.86248 2.10714 2.09086 2.08514 2.11268 2.07601 2.09449 2.07986 2.10146 2.10187 1.84244 2.13588 2.30466 1.94343 1.93657 1.93422 1.88117 1.88266 1.88341 1.94853 2.12353 2.21073 1.85256 1.85625 1.96339 1.85395 1.96322 1.96572 2.08010 2.09810 2.10497 2.07924 2.08679 2.11715 1.92991 2.12390 2.22937 1.16293 -3.03231 -0.97335 3.02884 0.91488 -1.14527 -2.75040 0.42156 0.44666 -2.66457 -3.11056 0.05050 -0.01611 -3.13824 3.10415 -0.00931 0.00826 -3.10520 -3.10123 0.00572 2.05155 -1.18106 0.00306 3.11481 -0.01380 3.12980 0.79305 -1.27825 2.94883 -2.31427 1.89762 -0.15849 -1.12470 1.02720 3.03474 0.96638 3.11828 -1.15737 3.06085 -1.07043 0.93710 3.07612 -0.07668 0.02299 -3.12982 -3.06641 0.07226 -0.01469 3.12399 1.07686 -3.11094 -1.01884 -1.05901 1.03638 3.12847 -3.10976 -1.01437 1.07772 -0.01717 3.12471 3.13560 -0.00570 -0.97407 1.11697 -3.07170 2.15645 -2.03569 0.05882 0.00073 -3.13655 -3.13791 0.00799 -3.13736 0.00275 0.00394 -3.13914 0.01864 -3.12511 3.13809 -0.00566 -3.13764 0.00544 -0.00038 -3.14048 0.00003 0.00001 0.00006 0.00004 -0.00000 0.00002 -0.00004 0.00001 -0.00003 0.00004 0.00003 -0.00003 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00003 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00006 -0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00003 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00003 0.00001 -0.00000 0.00004 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00002 0.00003 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00002 -0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00003 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 -0.00015 0.00038 0.00013 -0.00011 0.00009 -0.00020 -0.00014 -0.00011 0.00004 0.00023 -0.00004 0.00001 -0.00006 0.00003 0.00003 0.00002 -0.00003 0.00001 -0.00014 -0.00012 0.00006 -0.00005 -0.00000 0.00004 -0.00020 0.00004 -0.00001 -0.00006 -0.00003 0.00001 0.00006 -0.00004 -0.00003 -0.00002 0.00005 -0.00006 -0.00002 -0.00000 -0.00007 0.00046 -0.00071 0.00008 -0.00036 0.00002 -0.00028 0.00026 0.00002 0.00026 0.00005 0.00005 -0.00040 -0.00009 0.00012 0.00012 -0.00002 -0.00010 -0.00009 -0.00005 0.00013 -0.00059 0.00041 0.00021 -0.00002 0.00011 -0.00010 0.00001 -0.00007 0.00008 -0.00002 -0.00013 0.00017 -0.00016 0.00007 0.00009 -0.00018 0.00005 0.00013 -0.00001 -0.00028 0.00028 0.00004 -0.00006 -0.00005 0.00004 0.00001 0.00002 -0.00005 -0.00018 0.00022 -0.00008 0.00000 0.00063 -0.00009 -0.00044 -0.00004 -0.00005 0.00003 0.00002 -0.00011 -0.00009 0.00020 -0.00006 -0.00008 0.00014 -0.00047 -0.00078 -0.00058 -0.00120 -0.00115 -0.00125 0.00480 0.00482 0.00930 0.00932 0.00333 0.00395 -0.00052 0.00011 -0.00330 -0.00294 0.00039 0.00075 0.00492 0.00490 -0.00392 -0.00344 -0.00010 -0.00048 -0.00025 -0.00014 -0.00388 -0.00383 -0.00370 -0.00385 -0.00380 -0.00367 0.00045 0.00052 0.00062 0.00045 0.00052 0.00062 0.00053 0.00060 0.00070 0.00048 0.00238 -0.00001 0.00190 -0.00052 -0.00018 -0.00008 0.00026 0.00096 0.00099 0.00094 0.00082 0.00086 0.00081 0.00077 0.00081 0.00076 0.00021 0.00012 -0.00168 -0.00177 0.00386 0.00389 0.00343 0.00574 0.00577 0.00531 -0.00003 0.00003 -0.00038 -0.00032 -0.00040 -0.00033 -0.00031 -0.00024 0.00048 0.00036 -0.00024 -0.00036 0.00030 0.00024 0.00024 0.00018 0.00025 -0.00015 0.00038 0.00013 -0.00011 0.00009 -0.00020 -0.00014 -0.00011 0.00004 0.00023 -0.00004 0.00001 -0.00006 0.00003 0.00003 0.00002 -0.00003 0.00001 -0.00014 -0.00012 0.00006 -0.00005 -0.00000 0.00004 -0.00020 0.00004 -0.00001 -0.00006 -0.00003 0.00001 0.00006 -0.00004 -0.00003 -0.00002 0.00005 -0.00006 -0.00002 -0.00000 -0.00007 0.00046 -0.00071 0.00008 -0.00036 0.00002 -0.00028 0.00026 0.00002 0.00026 0.00005 0.00005 -0.00040 -0.00009 0.00012 0.00012 -0.00002 -0.00010 -0.00009 -0.00005 0.00013 -0.00059 0.00041 0.00021 -0.00002 0.00011 -0.00010 0.00001 -0.00007 0.00008 -0.00002 -0.00013 0.00017 -0.00016 0.00007 0.00009 -0.00018 0.00005 0.00013 -0.00001 -0.00028 0.00028 0.00004 -0.00006 -0.00005 0.00004 0.00001 0.00002 -0.00005 -0.00018 0.00022 -0.00008 0.00000 0.00063 -0.00009 -0.00044 -0.00004 -0.00005 0.00003 0.00002 -0.00011 -0.00009 0.00020 -0.00006 -0.00008 0.00014 -0.00047 -0.00078 -0.00058 -0.00120 -0.00115 -0.00125 0.00480 0.00482 0.00930 0.00932 0.00334 0.00396 -0.00052 0.00010 -0.00330 -0.00294 0.00039 0.00075 0.00492 0.00490 -0.00392 -0.00344 -0.00010 -0.00048 -0.00025 -0.00014 -0.00388 -0.00383 -0.00370 -0.00385 -0.00380 -0.00367 0.00045 0.00052 0.00062 0.00045 0.00052 0.00062 0.00053 0.00060 0.00070 0.00048 0.00238 -0.00001 0.00190 -0.00052 -0.00018 -0.00008 0.00026 0.00096 0.00099 0.00094 0.00082 0.00086 0.00081 0.00077 0.00081 0.00076 0.00021 0.00012 -0.00168 -0.00177 0.00386 0.00389 0.00343 0.00574 0.00577 0.00531 -0.00003 0.00003 -0.00038 -0.00032 -0.00040 -0.00033 -0.00031 -0.00024 0.00048 0.00036 -0.00024 -0.00036 0.00030 0.00024 0.00024 0.00018 3.33131 2.56740 2.56909 2.55628 2.67580 2.72621 2.66821 2.63030 2.60391 2.40511 2.64782 2.47498 2.62915 2.87498 2.06537 2.06629 2.86759 2.07497 2.07160 2.66053 2.64488 2.89119 2.07015 2.06963 2.63284 2.84127 2.62604 2.04680 2.62362 2.04265 2.57180 2.03227 2.06550 2.06640 2.06912 2.03587 2.62718 2.04562 2.03757 1.97946 2.23171 2.18913 1.86114 2.14061 1.84267 2.03733 2.01643 2.22896 1.96968 1.86930 1.93497 1.89757 1.89983 1.89049 1.89826 1.90075 1.91035 1.93771 1.92894 1.88754 2.09132 2.11897 2.06944 1.98128 1.89780 1.87125 1.92682 1.91959 1.86256 2.10712 2.09073 2.08531 2.11253 2.07607 2.09458 2.07969 2.10150 2.10200 1.84243 2.13560 2.30493 1.94347 1.93651 1.93417 1.88121 1.88267 1.88343 1.94849 2.12335 2.21095 1.85248 1.85625 1.96402 1.85386 1.96278 1.96568 2.08005 2.09813 2.10499 2.07913 2.08670 2.11735 1.92985 2.12382 2.22952 1.16245 -3.03309 -0.97394 3.02764 0.91373 -1.14652 -2.74560 0.42637 0.45596 -2.65525 -3.10723 0.05445 -0.01663 -3.13813 3.10085 -0.01226 0.00866 -3.10445 -3.09631 0.01063 2.04762 -1.18450 0.00297 3.11433 -0.01405 3.12966 0.78918 -1.28208 2.94514 -2.31812 1.89381 -0.16216 -1.12426 1.02773 3.03535 0.96682 3.11881 -1.15675 3.06138 -1.06983 0.93780 3.07660 -0.07430 0.02298 -3.12792 -3.06694 0.07208 -0.01477 3.12425 1.07781 -3.10995 -1.01790 -1.05819 1.03724 3.12928 -3.10900 -1.01357 1.07848 -0.01696 3.12484 3.13391 -0.00747 -0.97021 1.12086 -3.06827 2.16219 -2.02992 0.06414 0.00071 -3.13652 -3.13828 0.00767 -3.13775 0.00242 0.00363 -3.13938 0.01912 -3.12475 3.13786 -0.00602 -3.13734 0.00568 -0.00013 -3.14030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000061 0.000013 0.027231 0.005765 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.021315e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2144.5572938247 38 38 38 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 -0.0414787617 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.128308 0.000000 6.064768 2.172738 0.000000 5.184833 2.170429 2.169053 0.000000 7.731988 4.155988 5.701118 6.127557 0.000000 8.126049 3.972814 4.457947 5.860543 2.858683 0.000000 5.950949 2.885367 2.945439 4.196635 3.551789 2.287200 0.000000 10.028065 5.152294 5.270649 6.968262 4.651150 2.223846 4.096490 0.000000 6.768407 3.311450 3.946824 5.043021 2.447908 1.412060 1.272712 3.575921 0.000000 6.725923 3.936217 5.081736 5.680573 1.416030 2.481842 2.510610 4.645974 1.521405 0.000000 7.612212 3.293778 5.188893 5.286685 1.442603 3.414808 3.783458 4.929183 2.983598 2.389565 0.000000 4.552123 2.959775 3.023293 3.676123 4.107635 3.612806 1.401044 5.488779 2.346850 2.959644 4.212678 0.000000 8.899312 4.452834 6.450798 6.397239 2.406546 4.523336 5.258693 5.629908 4.381505 3.698643 1.517454 5.725685 0.000000 4.019430 2.381216 2.381584 2.378162 4.863342 4.567887 2.430926 6.216077 3.409875 3.974438 4.554229 1.407967 5.980966 0.000000 4.021478 4.282404 4.318217 4.790493 4.600175 4.401505 2.442235 6.419175 3.088368 3.275452 4.995669 1.399676 6.480930 2.413640 0.000000 2.723538 3.473943 3.428237 2.710663 5.859575 5.888434 3.708423 7.602750 4.642451 4.952658 5.530684 2.434780 6.892009 1.393214 2.789331 0.000000 9.254630 5.197034 5.833247 7.181930 2.988225 1.391973 3.587293 2.262450 2.518557 2.978895 3.844786 4.837656 4.613213 5.872444 5.422840 7.149809 0.000000 9.150149 5.604945 7.649735 7.382015 2.982942 5.615915 6.222795 6.919541 5.303600 4.241185 2.548778 6.490611 1.529921 6.793140 6.989866 7.508668 5.557541 0.000000 8.733102 4.000969 4.085792 5.771590 3.998680 1.377986 2.829037 1.309722 2.480098 3.755310 4.197286 4.208569 5.180151 4.909264 5.212391 6.295059 2.221352 6.473159 0.000000 5.220921 1.358690 1.359304 1.352657 5.076424 4.557750 2.855718 5.787214 3.732000 4.511027 4.434753 2.519404 5.710082 1.503640 3.794561 2.502635 5.901950 6.759181 4.540692 0.000000 2.731010 4.978640 4.973560 4.969868 5.645793 5.758055 3.713163 7.767068 4.410085 4.412043 5.904700 2.428258 7.336176 2.789897 1.389619 2.422051 6.782873 7.693960 6.531875 4.293517 0.000000 1.762724 4.637342 4.599992 4.098811 6.186704 6.372165 4.188441 8.268692 5.029230 5.119564 6.123220 2.789407 7.506720 2.398773 2.397469 1.388391 7.525616 7.921582 6.976862 3.775104 1.390280 0.000000 10.314321 5.775361 6.206071 7.741782 4.136657 2.192331 4.436957 1.391281 3.573097 4.265423 4.737902 5.794073 5.307004 6.711855 6.517966 8.057633 1.360935 6.399168 2.151649 6.504224 7.894121 8.560205 0.000000 7.156357 4.985299 5.936977 6.658845 2.027260 2.844182 3.127666 4.946267 2.139601 1.092930 3.306409 3.577471 4.425324 4.768071 3.534397 5.662244 2.969303 4.756383 4.213441 5.456922 4.669399 5.606420 4.328456 0.000000 5.758117 3.765605 4.976526 5.224005 2.074485 3.383592 2.658324 5.565175 2.141394 1.093419 2.633098 2.547840 3.992365 3.414392 2.691055 4.169521 4.050239 4.357607 4.545317 4.178504 3.603607 4.234331 5.311243 1.772264 0.000000 6.731349 3.043280 5.036028 4.751612 2.076853 4.078385 3.826800 5.774539 3.293089 2.587712 1.098043 3.876068 2.168893 4.019485 4.579767 4.792583 4.697443 2.782924 4.879157 4.046341 5.278211 5.357078 5.674567 3.556565 2.349725 0.000000 7.686852 2.574790 4.368109 4.707429 2.082450 2.909209 3.322764 4.177508 2.680261 2.695884 1.096239 3.954875 2.161202 4.202207 4.980900 5.339811 3.571814 3.493529 3.391214 3.801920 5.976335 6.113365 4.260467 3.687067 3.051144 1.776791 0.000000 9.740542 4.983112 6.815709 7.048859 2.630495 4.326218 5.521331 5.091962 4.523094 3.991075 2.137846 6.216390 1.095500 6.600641 7.001291 7.635686 4.150918 2.170052 4.889162 6.262779 7.989366 8.259974 4.655554 4.585272 4.536766 3.061881 2.487347 0.000000 9.058936 4.290891 6.363979 6.095398 3.334272 5.122970 5.681087 6.032757 4.979467 4.493732 2.118050 6.083444 1.095199 6.096843 6.972357 6.962839 5.370146 2.164638 5.561822 5.603645 7.748157 7.729654 5.919872 5.336704 4.670783 2.506302 2.414870 1.757732 0.000000 4.877898 4.994642 5.046942 5.760029 4.499799 4.194243 2.666229 6.236260 3.007951 3.093142 5.193266 2.144701 6.638904 3.393506 1.083126 3.872436 5.013745 7.082926 5.145010 4.661133 2.146994 3.381977 6.157317 3.015658 2.740645 4.940624 5.249272 7.043415 7.271144 0.000000 2.859293 3.721812 3.648959 2.347980 6.605176 6.695533 4.580849 8.276043 5.515265 5.836578 6.079698 3.415323 7.336155 2.152635 3.870251 1.080940 7.985078 7.966304 6.978752 2.706378 3.400025 2.148535 8.824381 6.620371 5.049042 5.284153 5.844355 8.130342 7.254153 4.953365 0.000000 9.302668 5.741592 6.554058 7.727658 2.714998 2.167314 4.033906 3.319677 2.842096 2.765881 3.876610 5.109027 4.554665 6.235753 5.465818 7.413148 1.075401 5.223554 3.247555 6.454891 6.775880 7.630817 2.229132 2.443413 3.847038 4.688417 3.907285 4.123477 5.463775 4.930738 8.299858 0.000000 9.224957 6.065745 7.985035 7.896624 2.705494 5.446117 6.175629 6.860985 5.145054 3.915586 2.836816 6.479388 2.180146 6.989200 6.808540 7.716825 5.211222 1.093037 6.460873 7.138788 7.559194 7.970794 6.155435 4.193107 4.122834 3.151946 3.850627 2.530129 3.080663 6.742914 8.296077 4.686558 0.000000 10.153928 6.453742 8.530349 8.214929 3.968879 6.473688 7.233500 7.556179 6.294020 5.284642 3.493251 7.548092 2.175582 7.801749 8.080063 8.513054 6.300171 1.093505 7.240833 7.664906 8.775999 8.965615 7.007199 5.758832 5.447831 3.783597 4.318073 2.516382 2.502163 8.168996 8.911897 5.970455 1.766512 0.000000 8.475303 5.486661 7.578272 7.032034 3.380567 6.083271 6.296396 7.574312 5.531271 4.409003 2.804319 6.326671 2.174975 6.488335 6.754327 7.023710 6.216717 1.094939 6.968649 6.541927 7.278275 7.392611 7.151871 4.989514 4.248187 2.590794 3.786588 3.081842 2.523845 6.958460 7.411237 5.893171 1.768633 1.769493 0.000000 8.284641 3.442307 3.148330 4.976854 4.544024 2.149008 2.649156 2.135672 2.772782 4.186106 4.492864 3.906420 5.566556 4.364722 5.064707 5.744661 3.247867 6.919521 1.077312 3.806742 6.290978 6.561125 3.204899 4.790677 4.774800 5.003671 3.558322 5.422321 5.784507 5.189592 6.332487 4.226903 7.028953 7.710610 7.294160 0.000000 2.874783 6.033556 6.026796 6.022936 6.267978 6.491302 4.587587 8.541509 5.166547 5.010543 6.675713 3.407657 8.065289 3.872397 2.148668 3.402391 7.395891 8.276039 7.353807 5.376009 1.082503 2.153406 8.558007 5.065596 4.208694 6.051106 6.851176 8.713332 8.551569 2.476008 4.293095 7.270821 8.037018 9.355335 7.837176 7.193350 0.000000 11.353220 6.792471 7.248299 8.783935 4.878600 3.247234 5.501211 2.162035 4.598156 5.142573 5.523551 6.849350 5.878463 7.785503 7.516979 9.126499 2.193360 6.885097 3.175149 7.564019 8.895644 9.604069 1.078238 5.088252 6.217904 6.519331 5.123235 5.083106 6.509682 7.088105 9.895860 2.741587 6.584401 7.374588 7.734632 4.192092 9.515526 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3293954 0.1405496 0.1309853 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= 604 RedAO= T EigKep= 1.64D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.37D-07 NBFU= 602 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= 622 620 621 621 622 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20754344370 -1580.20754344 1 1.574849817743e+03 -8.004590798017e+03 2.705007214658e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11766 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= 790000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 3.04D+02 7.80D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 3.77D+01 1.16D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 4.25D-01 5.52D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 2.33D-03 4.11D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 7.63D-06 2.53D-04. 103 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.55D-08 1.13D-05. 49 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.34D-11 4.27D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 3.02D-14 1.81D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 725 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 310.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 406.939 41.814 248.057 5.914 -23.973 277.305 405.707 41.145 259.996 9.437 -29.994 299.618 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT92340.600S Mon Dec 13 05:22:40 2021 8.35309676e-01 2.10479929e+00 -1.75885300e+00 4.06938507e+02 4.18136543e+01 2.48057358e+02 5.91353474e+00 -2.39729752e+01 2.77305207e+02 -5.4470 -0.0009 0.0014 0.0019 5.6005 6.5577 14.5488 21.5391 36.3147 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.4355 21.4832 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-0.000003859 0.000002759 -0.000003257 0.000005554 0.000002479 -0.000014007 -0.000014309 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 13-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF145/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction triflumizole_E CONF145 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 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 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 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 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2144.5572938247 38 38 38 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 -0.0414787617 PCM SMD-Coulomb. 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5.980966 0.000000 4.021478 4.282404 4.318217 4.790493 4.600175 4.401505 2.442235 6.419175 3.088368 3.275452 4.995669 1.399676 6.480930 2.413640 0.000000 2.723538 3.473943 3.428237 2.710663 5.859575 5.888434 3.708423 7.602750 4.642451 4.952658 5.530684 2.434780 6.892009 1.393214 2.789331 0.000000 9.254630 5.197034 5.833247 7.181930 2.988225 1.391973 3.587293 2.262450 2.518557 2.978895 3.844786 4.837656 4.613213 5.872444 5.422840 7.149809 0.000000 9.150149 5.604945 7.649735 7.382015 2.982942 5.615915 6.222795 6.919541 5.303600 4.241185 2.548778 6.490611 1.529921 6.793140 6.989866 7.508668 5.557541 0.000000 8.733102 4.000969 4.085792 5.771590 3.998680 1.377986 2.829037 1.309722 2.480098 3.755310 4.197286 4.208569 5.180151 4.909264 5.212391 6.295059 2.221352 6.473159 0.000000 5.220921 1.358690 1.359304 1.352657 5.076424 4.557750 2.855718 5.787214 3.732000 4.511027 4.434753 2.519404 5.710082 1.503640 3.794561 2.502635 5.901950 6.759181 4.540692 0.000000 2.731010 4.978640 4.973560 4.969868 5.645793 5.758055 3.713163 7.767068 4.410085 4.412043 5.904700 2.428258 7.336176 2.789897 1.389619 2.422051 6.782873 7.693960 6.531875 4.293517 0.000000 1.762724 4.637342 4.599992 4.098811 6.186704 6.372165 4.188441 8.268692 5.029230 5.119564 6.123220 2.789407 7.506720 2.398773 2.397469 1.388391 7.525616 7.921582 6.976862 3.775104 1.390280 0.000000 10.314321 5.775361 6.206071 7.741782 4.136657 2.192331 4.436957 1.391281 3.573097 4.265423 4.737902 5.794073 5.307004 6.711855 6.517966 8.057633 1.360935 6.399168 2.151649 6.504224 7.894121 8.560205 0.000000 7.156357 4.985299 5.936977 6.658845 2.027260 2.844182 3.127666 4.946267 2.139601 1.092930 3.306409 3.577471 4.425324 4.768071 3.534397 5.662244 2.969303 4.756383 4.213441 5.456922 4.669399 5.606420 4.328456 0.000000 5.758117 3.765605 4.976526 5.224005 2.074485 3.383592 2.658324 5.565175 2.141394 1.093419 2.633098 2.547840 3.992365 3.414392 2.691055 4.169521 4.050239 4.357607 4.545317 4.178504 3.603607 4.234331 5.311243 1.772264 0.000000 6.731349 3.043280 5.036028 4.751612 2.076853 4.078385 3.826800 5.774539 3.293089 2.587712 1.098043 3.876068 2.168893 4.019485 4.579767 4.792583 4.697443 2.782924 4.879157 4.046341 5.278211 5.357078 5.674567 3.556565 2.349725 0.000000 7.686852 2.574790 4.368109 4.707429 2.082450 2.909209 3.322764 4.177508 2.680261 2.695884 1.096239 3.954875 2.161202 4.202207 4.980900 5.339811 3.571814 3.493529 3.391214 3.801920 5.976335 6.113365 4.260467 3.687067 3.051144 1.776791 0.000000 9.740542 4.983112 6.815709 7.048859 2.630495 4.326218 5.521331 5.091962 4.523094 3.991075 2.137846 6.216390 1.095500 6.600641 7.001291 7.635686 4.150918 2.170052 4.889162 6.262779 7.989366 8.259974 4.655554 4.585272 4.536766 3.061881 2.487347 0.000000 9.058936 4.290891 6.363979 6.095398 3.334272 5.122970 5.681087 6.032757 4.979467 4.493732 2.118050 6.083444 1.095199 6.096843 6.972357 6.962839 5.370146 2.164638 5.561822 5.603645 7.748157 7.729654 5.919872 5.336704 4.670783 2.506302 2.414870 1.757732 0.000000 4.877898 4.994642 5.046942 5.760029 4.499799 4.194243 2.666229 6.236260 3.007951 3.093142 5.193266 2.144701 6.638904 3.393506 1.083126 3.872436 5.013745 7.082926 5.145010 4.661133 2.146994 3.381977 6.157317 3.015658 2.740645 4.940624 5.249272 7.043415 7.271144 0.000000 2.859293 3.721812 3.648959 2.347980 6.605176 6.695533 4.580849 8.276043 5.515265 5.836578 6.079698 3.415323 7.336155 2.152635 3.870251 1.080940 7.985078 7.966304 6.978752 2.706378 3.400025 2.148535 8.824381 6.620371 5.049042 5.284153 5.844355 8.130342 7.254153 4.953365 0.000000 9.302668 5.741592 6.554058 7.727658 2.714998 2.167314 4.033906 3.319677 2.842096 2.765881 3.876610 5.109027 4.554665 6.235753 5.465818 7.413148 1.075401 5.223554 3.247555 6.454891 6.775880 7.630817 2.229132 2.443413 3.847038 4.688417 3.907285 4.123477 5.463775 4.930738 8.299858 0.000000 9.224957 6.065745 7.985035 7.896624 2.705494 5.446117 6.175629 6.860985 5.145054 3.915586 2.836816 6.479388 2.180146 6.989200 6.808540 7.716825 5.211222 1.093037 6.460873 7.138788 7.559194 7.970794 6.155435 4.193107 4.122834 3.151946 3.850627 2.530129 3.080663 6.742914 8.296077 4.686558 0.000000 10.153928 6.453742 8.530349 8.214929 3.968879 6.473688 7.233500 7.556179 6.294020 5.284642 3.493251 7.548092 2.175582 7.801749 8.080063 8.513054 6.300171 1.093505 7.240833 7.664906 8.775999 8.965615 7.007199 5.758832 5.447831 3.783597 4.318073 2.516382 2.502163 8.168996 8.911897 5.970455 1.766512 0.000000 8.475303 5.486661 7.578272 7.032034 3.380567 6.083271 6.296396 7.574312 5.531271 4.409003 2.804319 6.326671 2.174975 6.488335 6.754327 7.023710 6.216717 1.094939 6.968649 6.541927 7.278275 7.392611 7.151871 4.989514 4.248187 2.590794 3.786588 3.081842 2.523845 6.958460 7.411237 5.893171 1.768633 1.769493 0.000000 8.284641 3.442307 3.148330 4.976854 4.544024 2.149008 2.649156 2.135672 2.772782 4.186106 4.492864 3.906420 5.566556 4.364722 5.064707 5.744661 3.247867 6.919521 1.077312 3.806742 6.290978 6.561125 3.204899 4.790677 4.774800 5.003671 3.558322 5.422321 5.784507 5.189592 6.332487 4.226903 7.028953 7.710610 7.294160 0.000000 2.874783 6.033556 6.026796 6.022936 6.267978 6.491302 4.587587 8.541509 5.166547 5.010543 6.675713 3.407657 8.065289 3.872397 2.148668 3.402391 7.395891 8.276039 7.353807 5.376009 1.082503 2.153406 8.558007 5.065596 4.208694 6.051106 6.851176 8.713332 8.551569 2.476008 4.293095 7.270821 8.037018 9.355335 7.837176 7.193350 0.000000 11.353220 6.792471 7.248299 8.783935 4.878600 3.247234 5.501211 2.162035 4.598156 5.142573 5.523551 6.849350 5.878463 7.785503 7.516979 9.126499 2.193360 6.885097 3.175149 7.564019 8.895644 9.604069 1.078238 5.088252 6.217904 6.519331 5.123235 5.083106 6.509682 7.088105 9.895860 2.741587 6.584401 7.374588 7.734632 4.192092 9.515526 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3293954 0.1405496 0.1309853 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= 604 RedAO= T EigKep= 1.64D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.37D-07 NBFU= 602 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= 617 617 617 617 617 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20754344368 -1580.20754344 1 1.574849818398e+03 -8.004590797121e+03 2.705007213107e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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. PT932.200S Mon Dec 13 05:23:26 2021 GINC-CIBELES2-303 PAULAPLA 13-Dec-2021 0 Wavefunction triflumizole_E CONF145 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2075434 RMSD=2.809e-09 Dipole=-0.7336116,2.5238436,1.1460848 Quadrupole=-7.2148089,-7.0767098,14.2915187,10.2836424,-0.5514877,2.9759577 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.2175778373 1.3369320612 0.5207857849 0 -0.0073637431 -0.7533867785 -1.9369361845 0 -0.8966352362 -2.5750000978 -1.15481763 0 -2.0063780078 -1.3373775347 -2.5482128281 0 2.4915347553 1.8151550986 0.167900681 0 2.5764842071 -0.8935953624 1.0775826905 0 0.2941625993 -0.8691540763 0.9302964491 0 4.028731156 -2.5396279112 0.7211491458 0 1.3595820031 -0.1793121249 1.0240773361 0 1.4879082986 1.3365307015 1.0447089545 0 2.1870788682 1.5975705943 -1.2253216453 0 -0.9759295711 -0.2879353612 0.8208711246 0 3.2434263537 2.286786825 -2.0689914429 0 -1.7509011978 -0.5091308493 -0.3336259401 0 -1.5448697239 0.4256766678 1.8820775113 0 -3.0461426077 -0.0048541339 -0.4290236479 0 3.7965408137 -0.464604356 1.5923812137 0 3.2480780532 3.8091934091 -1.9176194865 0 2.7877037425 -2.1531939141 0.5602396601 0 -1.1727133087 -1.2854447439 -1.484264188 0 -2.8395897967 0.9234309534 1.798520614 0 -3.5763914396 0.7048725536 0.6399723376 0 4.6646030061 -1.4904493804 1.3773155238 0 1.7655868415 1.6518086678 2.0536635814 0 0.5168117364 1.7767365715 0.802315502 0 1.188090016 2.0004908814 -1.4383375474 0 2.172164616 0.5211174643 -1.4321206789 0 4.2247099212 1.8743201689 -1.810003439 0 3.0530078709 2.014915376 -3.1126807124 0 -0.9601102512 0.5852216125 2.7797205413 0 -3.6308279636 -0.1645123859 -1.3240566485 0 3.9175009552 0.4944693339 2.0635857503 0 3.4682584095 4.1061539025 -0.8889961938 0 4.0024110482 4.2643383314 -2.5653680431 0 2.2740378977 4.2301654556 -2.1876570401 0 2.0020051671 -2.7013065253 0.0674400424 0 -3.2645940663 1.4775407887 2.6256524188 0 5.7064330335 -1.5415319437 1.6504039431 Gaussian 16 13-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF145/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum triflumizole_E CONF145 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 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 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 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 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2144.5572938247 38 38 38 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 -0.0414787617 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.128308 0.000000 6.064768 2.172738 0.000000 5.184833 2.170429 2.169053 0.000000 7.731988 4.155988 5.701118 6.127557 0.000000 8.126049 3.972814 4.457947 5.860543 2.858683 0.000000 5.950949 2.885367 2.945439 4.196635 3.551789 2.287200 0.000000 10.028065 5.152294 5.270649 6.968262 4.651150 2.223846 4.096490 0.000000 6.768407 3.311450 3.946824 5.043021 2.447908 1.412060 1.272712 3.575921 0.000000 6.725923 3.936217 5.081736 5.680573 1.416030 2.481842 2.510610 4.645974 1.521405 0.000000 7.612212 3.293778 5.188893 5.286685 1.442603 3.414808 3.783458 4.929183 2.983598 2.389565 0.000000 4.552123 2.959775 3.023293 3.676123 4.107635 3.612806 1.401044 5.488779 2.346850 2.959644 4.212678 0.000000 8.899312 4.452834 6.450798 6.397239 2.406546 4.523336 5.258693 5.629908 4.381505 3.698643 1.517454 5.725685 0.000000 4.019430 2.381216 2.381584 2.378162 4.863342 4.567887 2.430926 6.216077 3.409875 3.974438 4.554229 1.407967 5.980966 0.000000 4.021478 4.282404 4.318217 4.790493 4.600175 4.401505 2.442235 6.419175 3.088368 3.275452 4.995669 1.399676 6.480930 2.413640 0.000000 2.723538 3.473943 3.428237 2.710663 5.859575 5.888434 3.708423 7.602750 4.642451 4.952658 5.530684 2.434780 6.892009 1.393214 2.789331 0.000000 9.254630 5.197034 5.833247 7.181930 2.988225 1.391973 3.587293 2.262450 2.518557 2.978895 3.844786 4.837656 4.613213 5.872444 5.422840 7.149809 0.000000 9.150149 5.604945 7.649735 7.382015 2.982942 5.615915 6.222795 6.919541 5.303600 4.241185 2.548778 6.490611 1.529921 6.793140 6.989866 7.508668 5.557541 0.000000 8.733102 4.000969 4.085792 5.771590 3.998680 1.377986 2.829037 1.309722 2.480098 3.755310 4.197286 4.208569 5.180151 4.909264 5.212391 6.295059 2.221352 6.473159 0.000000 5.220921 1.358690 1.359304 1.352657 5.076424 4.557750 2.855718 5.787214 3.732000 4.511027 4.434753 2.519404 5.710082 1.503640 3.794561 2.502635 5.901950 6.759181 4.540692 0.000000 2.731010 4.978640 4.973560 4.969868 5.645793 5.758055 3.713163 7.767068 4.410085 4.412043 5.904700 2.428258 7.336176 2.789897 1.389619 2.422051 6.782873 7.693960 6.531875 4.293517 0.000000 1.762724 4.637342 4.599992 4.098811 6.186704 6.372165 4.188441 8.268692 5.029230 5.119564 6.123220 2.789407 7.506720 2.398773 2.397469 1.388391 7.525616 7.921582 6.976862 3.775104 1.390280 0.000000 10.314321 5.775361 6.206071 7.741782 4.136657 2.192331 4.436957 1.391281 3.573097 4.265423 4.737902 5.794073 5.307004 6.711855 6.517966 8.057633 1.360935 6.399168 2.151649 6.504224 7.894121 8.560205 0.000000 7.156357 4.985299 5.936977 6.658845 2.027260 2.844182 3.127666 4.946267 2.139601 1.092930 3.306409 3.577471 4.425324 4.768071 3.534397 5.662244 2.969303 4.756383 4.213441 5.456922 4.669399 5.606420 4.328456 0.000000 5.758117 3.765605 4.976526 5.224005 2.074485 3.383592 2.658324 5.565175 2.141394 1.093419 2.633098 2.547840 3.992365 3.414392 2.691055 4.169521 4.050239 4.357607 4.545317 4.178504 3.603607 4.234331 5.311243 1.772264 0.000000 6.731349 3.043280 5.036028 4.751612 2.076853 4.078385 3.826800 5.774539 3.293089 2.587712 1.098043 3.876068 2.168893 4.019485 4.579767 4.792583 4.697443 2.782924 4.879157 4.046341 5.278211 5.357078 5.674567 3.556565 2.349725 0.000000 7.686852 2.574790 4.368109 4.707429 2.082450 2.909209 3.322764 4.177508 2.680261 2.695884 1.096239 3.954875 2.161202 4.202207 4.980900 5.339811 3.571814 3.493529 3.391214 3.801920 5.976335 6.113365 4.260467 3.687067 3.051144 1.776791 0.000000 9.740542 4.983112 6.815709 7.048859 2.630495 4.326218 5.521331 5.091962 4.523094 3.991075 2.137846 6.216390 1.095500 6.600641 7.001291 7.635686 4.150918 2.170052 4.889162 6.262779 7.989366 8.259974 4.655554 4.585272 4.536766 3.061881 2.487347 0.000000 9.058936 4.290891 6.363979 6.095398 3.334272 5.122970 5.681087 6.032757 4.979467 4.493732 2.118050 6.083444 1.095199 6.096843 6.972357 6.962839 5.370146 2.164638 5.561822 5.603645 7.748157 7.729654 5.919872 5.336704 4.670783 2.506302 2.414870 1.757732 0.000000 4.877898 4.994642 5.046942 5.760029 4.499799 4.194243 2.666229 6.236260 3.007951 3.093142 5.193266 2.144701 6.638904 3.393506 1.083126 3.872436 5.013745 7.082926 5.145010 4.661133 2.146994 3.381977 6.157317 3.015658 2.740645 4.940624 5.249272 7.043415 7.271144 0.000000 2.859293 3.721812 3.648959 2.347980 6.605176 6.695533 4.580849 8.276043 5.515265 5.836578 6.079698 3.415323 7.336155 2.152635 3.870251 1.080940 7.985078 7.966304 6.978752 2.706378 3.400025 2.148535 8.824381 6.620371 5.049042 5.284153 5.844355 8.130342 7.254153 4.953365 0.000000 9.302668 5.741592 6.554058 7.727658 2.714998 2.167314 4.033906 3.319677 2.842096 2.765881 3.876610 5.109027 4.554665 6.235753 5.465818 7.413148 1.075401 5.223554 3.247555 6.454891 6.775880 7.630817 2.229132 2.443413 3.847038 4.688417 3.907285 4.123477 5.463775 4.930738 8.299858 0.000000 9.224957 6.065745 7.985035 7.896624 2.705494 5.446117 6.175629 6.860985 5.145054 3.915586 2.836816 6.479388 2.180146 6.989200 6.808540 7.716825 5.211222 1.093037 6.460873 7.138788 7.559194 7.970794 6.155435 4.193107 4.122834 3.151946 3.850627 2.530129 3.080663 6.742914 8.296077 4.686558 0.000000 10.153928 6.453742 8.530349 8.214929 3.968879 6.473688 7.233500 7.556179 6.294020 5.284642 3.493251 7.548092 2.175582 7.801749 8.080063 8.513054 6.300171 1.093505 7.240833 7.664906 8.775999 8.965615 7.007199 5.758832 5.447831 3.783597 4.318073 2.516382 2.502163 8.168996 8.911897 5.970455 1.766512 0.000000 8.475303 5.486661 7.578272 7.032034 3.380567 6.083271 6.296396 7.574312 5.531271 4.409003 2.804319 6.326671 2.174975 6.488335 6.754327 7.023710 6.216717 1.094939 6.968649 6.541927 7.278275 7.392611 7.151871 4.989514 4.248187 2.590794 3.786588 3.081842 2.523845 6.958460 7.411237 5.893171 1.768633 1.769493 0.000000 8.284641 3.442307 3.148330 4.976854 4.544024 2.149008 2.649156 2.135672 2.772782 4.186106 4.492864 3.906420 5.566556 4.364722 5.064707 5.744661 3.247867 6.919521 1.077312 3.806742 6.290978 6.561125 3.204899 4.790677 4.774800 5.003671 3.558322 5.422321 5.784507 5.189592 6.332487 4.226903 7.028953 7.710610 7.294160 0.000000 2.874783 6.033556 6.026796 6.022936 6.267978 6.491302 4.587587 8.541509 5.166547 5.010543 6.675713 3.407657 8.065289 3.872397 2.148668 3.402391 7.395891 8.276039 7.353807 5.376009 1.082503 2.153406 8.558007 5.065596 4.208694 6.051106 6.851176 8.713332 8.551569 2.476008 4.293095 7.270821 8.037018 9.355335 7.837176 7.193350 0.000000 11.353220 6.792471 7.248299 8.783935 4.878600 3.247234 5.501211 2.162035 4.598156 5.142573 5.523551 6.849350 5.878463 7.785503 7.516979 9.126499 2.193360 6.885097 3.175149 7.564019 8.895644 9.604069 1.078238 5.088252 6.217904 6.519331 5.123235 5.083106 6.509682 7.088105 9.895860 2.741587 6.584401 7.374588 7.734632 4.192092 9.515526 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3293954 0.1405496 0.1309853 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= 604 RedAO= T EigKep= 1.64D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.37D-07 NBFU= 602 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= 617 617 617 617 617 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20754344367 -1580.20754344 1 1.574849818398e+03 -8.004590797121e+03 2.705007213107e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 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 3.9806 311.47 0.1604 0.000 88 90 0.17324 89 90 0.65816 -1580.06125729 2 Singlet-A 4.2919 288.88 0.0282 0.000 88 90 0.66762 89 90 -0.19306 3 Singlet-A 4.6325 267.64 0.0271 0.000 86 90 0.18754 86 92 0.13290 88 91 0.16880 89 91 0.62933 4 Singlet-A 5.0431 245.85 0.0151 0.000 87 90 -0.12281 88 91 0.64920 89 91 -0.20207 5 Singlet-A 5.0892 243.62 0.0922 0.000 87 90 0.66256 88 91 0.15323 6 Singlet-A 5.1910 238.85 0.3354 0.000 85 90 0.30359 86 90 0.11154 88 92 0.11928 89 92 0.59731 7 Singlet-A 5.3823 230.36 0.1384 0.000 84 90 -0.29253 85 90 -0.35525 86 90 0.46770 89 91 -0.10105 89 92 0.11864 8 Singlet-A 5.4050 229.39 0.0033 0.000 86 90 0.17030 88 92 0.64776 89 92 -0.18324 9 Singlet-A 5.4733 226.53 0.0914 0.000 84 90 0.51464 84 91 0.13043 86 90 0.35933 87 91 0.13799 88 92 -0.13941 10 Singlet-A 5.5486 223.45 0.0276 0.000 84 90 -0.30452 85 90 0.47147 86 90 0.16048 86 91 0.15720 87 90 0.11547 88 92 -0.12389 89 92 -0.20970 PT35606.400S Mon Dec 13 05:48:18 2021 GINC-CIBELES2-303 PAULAPLA 13-Dec-2021 0 Electronic spectrum triflumizole_E CONF145 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2075434 RMSD=2.705e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.2175778373 1.3369320612 0.5207857849 0 -0.0073637431 -0.7533867785 -1.9369361845 0 -0.8966352362 -2.5750000978 -1.15481763 0 -2.0063780078 -1.3373775347 -2.5482128281 0 2.4915347553 1.8151550986 0.167900681 0 2.5764842071 -0.8935953624 1.0775826905 0 0.2941625993 -0.8691540763 0.9302964491 0 4.028731156 -2.5396279112 0.7211491458 0 1.3595820031 -0.1793121249 1.0240773361 0 1.4879082986 1.3365307015 1.0447089545 0 2.1870788682 1.5975705943 -1.2253216453 0 -0.9759295711 -0.2879353612 0.8208711246 0 3.2434263537 2.286786825 -2.0689914429 0 -1.7509011978 -0.5091308493 -0.3336259401 0 -1.5448697239 0.4256766678 1.8820775113 0 -3.0461426077 -0.0048541339 -0.4290236479 0 3.7965408137 -0.464604356 1.5923812137 0 3.2480780532 3.8091934091 -1.9176194865 0 2.7877037425 -2.1531939141 0.5602396601 0 -1.1727133087 -1.2854447439 -1.484264188 0 -2.8395897967 0.9234309534 1.798520614 0 -3.5763914396 0.7048725536 0.6399723376 0 4.6646030061 -1.4904493804 1.3773155238 0 1.7655868415 1.6518086678 2.0536635814 0 0.5168117364 1.7767365715 0.802315502 0 1.188090016 2.0004908814 -1.4383375474 0 2.172164616 0.5211174643 -1.4321206789 0 4.2247099212 1.8743201689 -1.810003439 0 3.0530078709 2.014915376 -3.1126807124 0 -0.9601102512 0.5852216125 2.7797205413 0 -3.6308279636 -0.1645123859 -1.3240566485 0 3.9175009552 0.4944693339 2.0635857503 0 3.4682584095 4.1061539025 -0.8889961938 0 4.0024110482 4.2643383314 -2.5653680431 0 2.2740378977 4.2301654556 -2.1876570401 0 2.0020051671 -2.7013065253 0.0674400424 0 -3.2645940663 1.4775407887 2.6256524188 0 5.7064330335 -1.5415319437 1.6504039431 Gaussian 16 13-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF145/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point triflumizole_E CONF145 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 19 19 19 16 14 14 14 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 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 1 1 0 2 2 2 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 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1178 A 1040 A 1040 1516 1178 89 89 2144.5572938247 38 38 38 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 -0.0414787617 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.128308 0.000000 6.064768 2.172738 0.000000 5.184833 2.170429 2.169053 0.000000 7.731988 4.155988 5.701118 6.127557 0.000000 8.126049 3.972814 4.457947 5.860543 2.858683 0.000000 5.950949 2.885367 2.945439 4.196635 3.551789 2.287200 0.000000 10.028065 5.152294 5.270649 6.968262 4.651150 2.223846 4.096490 0.000000 6.768407 3.311450 3.946824 5.043021 2.447908 1.412060 1.272712 3.575921 0.000000 6.725923 3.936217 5.081736 5.680573 1.416030 2.481842 2.510610 4.645974 1.521405 0.000000 7.612212 3.293778 5.188893 5.286685 1.442603 3.414808 3.783458 4.929183 2.983598 2.389565 0.000000 4.552123 2.959775 3.023293 3.676123 4.107635 3.612806 1.401044 5.488779 2.346850 2.959644 4.212678 0.000000 8.899312 4.452834 6.450798 6.397239 2.406546 4.523336 5.258693 5.629908 4.381505 3.698643 1.517454 5.725685 0.000000 4.019430 2.381216 2.381584 2.378162 4.863342 4.567887 2.430926 6.216077 3.409875 3.974438 4.554229 1.407967 5.980966 0.000000 4.021478 4.282404 4.318217 4.790493 4.600175 4.401505 2.442235 6.419175 3.088368 3.275452 4.995669 1.399676 6.480930 2.413640 0.000000 2.723538 3.473943 3.428237 2.710663 5.859575 5.888434 3.708423 7.602750 4.642451 4.952658 5.530684 2.434780 6.892009 1.393214 2.789331 0.000000 9.254630 5.197034 5.833247 7.181930 2.988225 1.391973 3.587293 2.262450 2.518557 2.978895 3.844786 4.837656 4.613213 5.872444 5.422840 7.149809 0.000000 9.150149 5.604945 7.649735 7.382015 2.982942 5.615915 6.222795 6.919541 5.303600 4.241185 2.548778 6.490611 1.529921 6.793140 6.989866 7.508668 5.557541 0.000000 8.733102 4.000969 4.085792 5.771590 3.998680 1.377986 2.829037 1.309722 2.480098 3.755310 4.197286 4.208569 5.180151 4.909264 5.212391 6.295059 2.221352 6.473159 0.000000 5.220921 1.358690 1.359304 1.352657 5.076424 4.557750 2.855718 5.787214 3.732000 4.511027 4.434753 2.519404 5.710082 1.503640 3.794561 2.502635 5.901950 6.759181 4.540692 0.000000 2.731010 4.978640 4.973560 4.969868 5.645793 5.758055 3.713163 7.767068 4.410085 4.412043 5.904700 2.428258 7.336176 2.789897 1.389619 2.422051 6.782873 7.693960 6.531875 4.293517 0.000000 1.762724 4.637342 4.599992 4.098811 6.186704 6.372165 4.188441 8.268692 5.029230 5.119564 6.123220 2.789407 7.506720 2.398773 2.397469 1.388391 7.525616 7.921582 6.976862 3.775104 1.390280 0.000000 10.314321 5.775361 6.206071 7.741782 4.136657 2.192331 4.436957 1.391281 3.573097 4.265423 4.737902 5.794073 5.307004 6.711855 6.517966 8.057633 1.360935 6.399168 2.151649 6.504224 7.894121 8.560205 0.000000 7.156357 4.985299 5.936977 6.658845 2.027260 2.844182 3.127666 4.946267 2.139601 1.092930 3.306409 3.577471 4.425324 4.768071 3.534397 5.662244 2.969303 4.756383 4.213441 5.456922 4.669399 5.606420 4.328456 0.000000 5.758117 3.765605 4.976526 5.224005 2.074485 3.383592 2.658324 5.565175 2.141394 1.093419 2.633098 2.547840 3.992365 3.414392 2.691055 4.169521 4.050239 4.357607 4.545317 4.178504 3.603607 4.234331 5.311243 1.772264 0.000000 6.731349 3.043280 5.036028 4.751612 2.076853 4.078385 3.826800 5.774539 3.293089 2.587712 1.098043 3.876068 2.168893 4.019485 4.579767 4.792583 4.697443 2.782924 4.879157 4.046341 5.278211 5.357078 5.674567 3.556565 2.349725 0.000000 7.686852 2.574790 4.368109 4.707429 2.082450 2.909209 3.322764 4.177508 2.680261 2.695884 1.096239 3.954875 2.161202 4.202207 4.980900 5.339811 3.571814 3.493529 3.391214 3.801920 5.976335 6.113365 4.260467 3.687067 3.051144 1.776791 0.000000 9.740542 4.983112 6.815709 7.048859 2.630495 4.326218 5.521331 5.091962 4.523094 3.991075 2.137846 6.216390 1.095500 6.600641 7.001291 7.635686 4.150918 2.170052 4.889162 6.262779 7.989366 8.259974 4.655554 4.585272 4.536766 3.061881 2.487347 0.000000 9.058936 4.290891 6.363979 6.095398 3.334272 5.122970 5.681087 6.032757 4.979467 4.493732 2.118050 6.083444 1.095199 6.096843 6.972357 6.962839 5.370146 2.164638 5.561822 5.603645 7.748157 7.729654 5.919872 5.336704 4.670783 2.506302 2.414870 1.757732 0.000000 4.877898 4.994642 5.046942 5.760029 4.499799 4.194243 2.666229 6.236260 3.007951 3.093142 5.193266 2.144701 6.638904 3.393506 1.083126 3.872436 5.013745 7.082926 5.145010 4.661133 2.146994 3.381977 6.157317 3.015658 2.740645 4.940624 5.249272 7.043415 7.271144 0.000000 2.859293 3.721812 3.648959 2.347980 6.605176 6.695533 4.580849 8.276043 5.515265 5.836578 6.079698 3.415323 7.336155 2.152635 3.870251 1.080940 7.985078 7.966304 6.978752 2.706378 3.400025 2.148535 8.824381 6.620371 5.049042 5.284153 5.844355 8.130342 7.254153 4.953365 0.000000 9.302668 5.741592 6.554058 7.727658 2.714998 2.167314 4.033906 3.319677 2.842096 2.765881 3.876610 5.109027 4.554665 6.235753 5.465818 7.413148 1.075401 5.223554 3.247555 6.454891 6.775880 7.630817 2.229132 2.443413 3.847038 4.688417 3.907285 4.123477 5.463775 4.930738 8.299858 0.000000 9.224957 6.065745 7.985035 7.896624 2.705494 5.446117 6.175629 6.860985 5.145054 3.915586 2.836816 6.479388 2.180146 6.989200 6.808540 7.716825 5.211222 1.093037 6.460873 7.138788 7.559194 7.970794 6.155435 4.193107 4.122834 3.151946 3.850627 2.530129 3.080663 6.742914 8.296077 4.686558 0.000000 10.153928 6.453742 8.530349 8.214929 3.968879 6.473688 7.233500 7.556179 6.294020 5.284642 3.493251 7.548092 2.175582 7.801749 8.080063 8.513054 6.300171 1.093505 7.240833 7.664906 8.775999 8.965615 7.007199 5.758832 5.447831 3.783597 4.318073 2.516382 2.502163 8.168996 8.911897 5.970455 1.766512 0.000000 8.475303 5.486661 7.578272 7.032034 3.380567 6.083271 6.296396 7.574312 5.531271 4.409003 2.804319 6.326671 2.174975 6.488335 6.754327 7.023710 6.216717 1.094939 6.968649 6.541927 7.278275 7.392611 7.151871 4.989514 4.248187 2.590794 3.786588 3.081842 2.523845 6.958460 7.411237 5.893171 1.768633 1.769493 0.000000 8.284641 3.442307 3.148330 4.976854 4.544024 2.149008 2.649156 2.135672 2.772782 4.186106 4.492864 3.906420 5.566556 4.364722 5.064707 5.744661 3.247867 6.919521 1.077312 3.806742 6.290978 6.561125 3.204899 4.790677 4.774800 5.003671 3.558322 5.422321 5.784507 5.189592 6.332487 4.226903 7.028953 7.710610 7.294160 0.000000 2.874783 6.033556 6.026796 6.022936 6.267978 6.491302 4.587587 8.541509 5.166547 5.010543 6.675713 3.407657 8.065289 3.872397 2.148668 3.402391 7.395891 8.276039 7.353807 5.376009 1.082503 2.153406 8.558007 5.065596 4.208694 6.051106 6.851176 8.713332 8.551569 2.476008 4.293095 7.270821 8.037018 9.355335 7.837176 7.193350 0.000000 11.353220 6.792471 7.248299 8.783935 4.878600 3.247234 5.501211 2.162035 4.598156 5.142573 5.523551 6.849350 5.878463 7.785503 7.516979 9.126499 2.193360 6.885097 3.175149 7.564019 8.895644 9.604069 1.078238 5.088252 6.217904 6.519331 5.123235 5.083106 6.509682 7.088105 9.895860 2.741587 6.584401 7.374588 7.734632 4.192092 9.515526 0.000000 C15H15ClF3N3O 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 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3293954 0.1405496 0.1309853 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= 1040 RedAO= T EigKep= 1.14D-06 NBF= 1040 NBsUse= 1037 1.00D-06 EigRej= 8.51D-07 NBFU= 1037 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= 1142 1142 1142 1142 1142 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21176673765 -1580.28722680216 -0.075460064508 -1580.28719500059 0.000031801575 -1580.28780934846 -0.000614347874 -1580.28784716964 -0.000037821184 -1580.28785061972 -0.000003450076 -1580.28785178425 -0.000001164526 -1580.28785181997 -0.000000035722 -1580.28785182690 -0.000000006929 -1580.28785182726 -0.000000000362 -1580.28785182714 0.000000000121 -1580.28785182723 -0.000000000090 -1580.28785182744 -0.000000000216 -1580.28785183 13 1.574469615074e+03 -8.004773782547e+03 2.705490093473e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243918545 LenY= 4242529683 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. PT39684S Mon Dec 13 06:15:55 2021 GINC-CIBELES2-303 PAULAPLA 13-Dec-2021 0 Single Point triflumizole_E CONF145 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2878518 RMSD=1.410e-09 Dipole=-0.6450926,2.4622359,1.1184885 Quadrupole=-7.3771341,-6.7151077,14.0922418,10.3904373,-0.5086391,2.882599 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.2175778373 1.3369320612 0.5207857849 0 -0.0073637431 -0.7533867785 -1.9369361845 0 -0.8966352362 -2.5750000978 -1.15481763 0 -2.0063780078 -1.3373775347 -2.5482128281 0 2.4915347553 1.8151550986 0.167900681 0 2.5764842071 -0.8935953624 1.0775826905 0 0.2941625993 -0.8691540763 0.9302964491 0 4.028731156 -2.5396279112 0.7211491458 0 1.3595820031 -0.1793121249 1.0240773361 0 1.4879082986 1.3365307015 1.0447089545 0 2.1870788682 1.5975705943 -1.2253216453 0 -0.9759295711 -0.2879353612 0.8208711246 0 3.2434263537 2.286786825 -2.0689914429 0 -1.7509011978 -0.5091308493 -0.3336259401 0 -1.5448697239 0.4256766678 1.8820775113 0 -3.0461426077 -0.0048541339 -0.4290236479 0 3.7965408137 -0.464604356 1.5923812137 0 3.2480780532 3.8091934091 -1.9176194865 0 2.7877037425 -2.1531939141 0.5602396601 0 -1.1727133087 -1.2854447439 -1.484264188 0 -2.8395897967 0.9234309534 1.798520614 0 -3.5763914396 0.7048725536 0.6399723376 0 4.6646030061 -1.4904493804 1.3773155238 0 1.7655868415 1.6518086678 2.0536635814 0 0.5168117364 1.7767365715 0.802315502 0 1.188090016 2.0004908814 -1.4383375474 0 2.172164616 0.5211174643 -1.4321206789 0 4.2247099212 1.8743201689 -1.810003439 0 3.0530078709 2.014915376 -3.1126807124 0 -0.9601102512 0.5852216125 2.7797205413 0 -3.6308279636 -0.1645123859 -1.3240566485 0 3.9175009552 0.4944693339 2.0635857503 0 3.4682584095 4.1061539025 -0.8889961938 0 4.0024110482 4.2643383314 -2.5653680431 0 2.2740378977 4.2301654556 -2.1876570401 0 2.0020051671 -2.7013065253 0.0674400424 0 -3.2645940663 1.4775407887 2.6256524188 0 5.7064330335 -1.5415319437 1.6504039431