Gaussian 16 GINC-BELVIS7 PAULAPLA Optimization triflumizole_E CONF224 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-2950937/Gau-30236.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950937/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF224/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 CONF224 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 1.7295 1.3344 1.3444 1.336 1.404 1.4178 1.394 1.3829 1.3695 1.2649 1.3922 1.2957 1.3765 1.5055 1.0933 1.0982 1.5194 1.0983 1.0921 1.3994 1.3918 1.5213 1.0936 1.0929 1.3879 1.4976 1.3831 1.0815 1.3835 1.0808 1.3529 1.0752 1.0897 1.0914 1.0913 1.0768 1.3848 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 38 113.5925 127.8968 125.6664 106.4245 121.3568 105.6602 117.6813 115.9876 126.3309 106.9873 112.3935 111.8158 109.2382 109.6029 106.7841 113.499 110.1587 105.9227 110.2071 109.6982 107.0783 121.0901 119.9451 118.8667 110.8362 110.6238 109.1481 109.3507 109.9562 106.8431 120.4229 119.443 120.1244 120.9022 119.3848 119.7103 119.5114 120.8819 119.6059 105.4231 123.7152 130.8617 111.1438 111.4223 111.4955 107.5221 107.4662 107.5853 111.804 122.201 125.9946 106.5974 106.9377 112.3385 106.7194 111.5471 112.3222 119.4167 119.8765 120.7067 119.3691 119.7519 120.879 110.6883 121.8601 127.4516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 176.608 -63.4911 56.598 79.2143 -44.9001 -160.3712 178.5662 -1.6062 0.0239 179.8514 -178.7366 1.2127 0.0288 179.9781 178.7781 -1.0126 -0.0227 -179.8134 178.5616 -1.2459 98.4119 -85.2323 0.0066 179.7877 0.0127 -179.9869 -66.6977 171.397 54.7206 113.1127 -8.7926 -125.469 177.5252 -61.0052 56.2788 -58.3867 63.0829 -179.6331 59.2695 -179.2608 -61.9769 176.1897 -4.9412 -0.2046 178.6645 -176.241 3.1658 0.1956 179.6024 -178.8662 -58.9653 61.2547 58.9186 178.8194 -60.9605 -58.0973 61.8036 -177.9764 -0.0498 179.6388 -178.9113 0.7773 -178.3751 -58.7529 61.0144 0.4975 120.1197 -120.113 0.0683 -179.8223 -179.3365 0.7728 -179.7291 0.3212 0.5783 -179.3714 -0.0261 179.9734 -179.9704 0.0291 179.7197 -0.3308 -0.3906 179.5589 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2140.0398016099 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= 1.50D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.27D-07 NBFU= 602 Berny optimization. local minimum Step number 29 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00338 0.00438 0.00486 0.00757 0.00868 0.01060 0.01457 0.01517 0.01780 0.02082 0.02237 0.02248 0.02262 0.02279 0.02293 0.02308 0.02343 0.02419 0.02493 0.02582 0.03019 0.03577 0.03830 0.04183 0.04944 0.04966 0.05340 0.05580 0.05591 0.05697 0.07247 0.07606 0.08136 0.10448 0.11209 0.11681 0.11895 0.12139 0.13886 0.14310 0.15575 0.15837 0.15889 0.15986 0.15992 0.16006 0.16032 0.16043 0.16070 0.20790 0.21427 0.22348 0.22410 0.23006 0.23724 0.23838 0.24022 0.24686 0.24913 0.24965 0.25035 0.25181 0.25796 0.25978 0.28047 0.29056 0.30136 0.30502 0.31149 0.32447 0.33014 0.33685 0.33910 0.34078 0.34338 0.34478 0.34595 0.34627 0.34674 0.34865 0.35173 0.35812 0.35849 0.36027 0.36292 0.36411 0.36476 0.39203 0.43276 0.43406 0.44491 0.44583 0.45835 0.46796 0.47239 0.47789 0.47965 0.49282 0.49978 0.51013 0.52024 0.54223 0.54686 0.56794 0.61161 0.65664 0.86356 -2.13680878e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.33199 2.55421 2.57185 2.56792 2.68822 2.72178 2.66438 2.63719 2.60780 2.40544 2.65241 2.47279 2.63000 2.85520 2.06175 2.07457 2.88039 2.07541 2.06439 2.65799 2.64484 2.89234 2.06826 2.06949 2.63432 2.83917 2.62554 2.04639 2.62252 2.04277 2.56854 2.03181 2.06554 2.06854 2.06856 2.03430 2.62779 2.04557 2.03747 1.98572 2.22450 2.20201 1.85667 2.12014 1.84326 2.05558 2.02033 2.20706 1.88476 1.95013 1.93735 1.90607 1.90073 1.88421 1.98080 1.90225 1.82872 1.93298 1.92565 1.88880 2.11020 2.10008 2.07023 1.93930 1.91732 1.89618 1.91401 1.92423 1.87150 2.10725 2.08987 2.08575 2.11184 2.07541 2.09593 2.07949 2.10104 2.10265 1.84409 2.14251 2.29654 1.93701 1.93941 1.93959 1.88254 1.88118 1.88163 1.95039 2.12799 2.20480 1.85653 1.85482 1.96760 1.85191 1.95856 1.96571 2.08057 2.09729 2.10532 2.07985 2.08637 2.11696 1.93036 2.12382 2.22900 2.85691 -1.32974 0.77457 1.23832 -0.92463 -2.94298 3.04739 -0.07379 -0.08791 3.07410 -3.13327 0.01741 0.00303 -3.12948 3.13421 -0.00947 -0.00217 3.13734 3.06516 -0.09929 1.90505 -1.31616 0.00038 -3.13902 0.00165 3.14092 -1.14364 3.01553 0.96176 2.02041 -0.10361 -2.15738 3.05648 -1.10558 0.93666 -1.08056 1.04056 3.08281 1.01034 3.13146 -1.10948 3.07259 -0.09608 0.00928 3.12380 -3.07008 0.07337 -0.00630 3.13715 -3.14014 -1.04540 1.04991 1.01999 3.11473 -1.07314 -1.03681 1.05793 -3.12995 -0.00892 3.12821 -3.12350 0.01363 -3.07835 -0.98250 1.10603 0.03650 2.13236 -2.06230 0.00301 -3.13506 -3.14045 0.00466 -3.13910 0.00554 0.00696 -3.13159 -0.00293 3.14115 3.12845 -0.01065 -3.14113 -0.00260 -0.00308 3.13545 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 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-0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00001 -0.00000 0.00004 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00025 0.00025 0.00025 -0.00003 -0.00008 -0.00006 0.00049 0.00048 0.00010 0.00008 -0.00024 -0.00047 0.00009 -0.00014 0.00041 0.00030 0.00008 -0.00002 0.00001 0.00003 0.00021 0.00017 -0.00022 -0.00011 0.00028 0.00011 -0.00018 -0.00017 -0.00017 -0.00020 -0.00019 -0.00019 0.00002 0.00002 0.00002 0.00007 0.00007 0.00007 0.00004 0.00004 0.00004 -0.00008 -0.00013 -0.00004 -0.00008 0.00006 0.00006 0.00002 0.00001 -0.00003 -0.00002 -0.00002 -0.00005 -0.00005 -0.00005 -0.00003 -0.00002 -0.00002 0.00002 0.00004 0.00006 0.00008 0.00013 0.00009 0.00014 0.00009 0.00005 0.00009 0.00003 0.00002 0.00004 0.00003 0.00006 0.00003 0.00004 0.00001 -0.00023 -0.00004 0.00003 0.00021 -0.00008 -0.00006 -0.00007 -0.00005 3.33200 2.55426 2.57185 2.56789 2.68826 2.72178 2.66437 2.63719 2.60781 2.40544 2.65240 2.47278 2.63001 2.85519 2.06174 2.07458 2.88040 2.07541 2.06439 2.65801 2.64483 2.89233 2.06826 2.06949 2.63431 2.83916 2.62555 2.04639 2.62252 2.04277 2.56854 2.03180 2.06554 2.06854 2.06856 2.03430 2.62777 2.04557 2.03747 1.98573 2.22451 2.20201 1.85666 2.12016 1.84326 2.05556 2.02037 2.20705 1.88477 1.95012 1.93736 1.90607 1.90072 1.88421 1.98082 1.90227 1.82870 1.93300 1.92562 1.88878 2.11016 2.10012 2.07023 1.93930 1.91735 1.89618 1.91399 1.92423 1.87149 2.10725 2.08986 2.08576 2.11183 2.07542 2.09593 2.07948 2.10103 2.10267 1.84410 2.14249 2.29656 1.93701 1.93943 1.93958 1.88254 1.88118 1.88162 1.95040 2.12799 2.20479 1.85651 1.85481 1.96756 1.85193 1.95856 1.96575 2.08057 2.09729 2.10532 2.07985 2.08637 2.11696 1.93036 2.12381 2.22901 2.85716 -1.32949 0.77482 1.23830 -0.92471 -2.94304 3.04788 -0.07331 -0.08781 3.07418 -3.13350 0.01694 0.00312 -3.12962 3.13462 -0.00916 -0.00209 3.13731 3.06517 -0.09926 1.90526 -1.31599 0.00016 -3.13912 0.00193 3.14103 -1.14382 3.01536 0.96158 2.02021 -0.10380 -2.15757 3.05650 -1.10557 0.93668 -1.08049 1.04063 3.08287 1.01038 3.13150 -1.10944 3.07250 -0.09620 0.00924 3.12371 -3.07002 0.07342 -0.00628 3.13716 -3.14017 -1.04542 1.04989 1.01994 3.11468 -1.07319 -1.03684 1.05790 -3.12997 -0.00890 3.12825 -3.12344 0.01371 -3.07822 -0.98241 1.10616 0.03659 2.13240 -2.06221 0.00304 -3.13503 -3.14041 0.00469 -3.13905 0.00557 0.00699 -3.13158 -0.00316 3.14111 3.12848 -0.01044 -3.14122 -0.00266 -0.00315 3.13541 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.001023 0.000330 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.063376e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.7632 1.3516 1.361 1.3589 1.4225 1.4403 1.4099 1.3955 1.38 1.2729 1.4036 1.3085 1.3917 1.5109 1.091 1.0978 1.5242 1.0983 1.0924 1.4065 1.3996 1.5306 1.0945 1.0951 1.394 1.5024 1.3894 1.0829 1.3878 1.081 1.3592 1.0752 1.093 1.0946 1.0946 1.0765 1.3906 1.0825 1.0782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 113.7735 127.4544 126.1658 106.3791 121.4753 105.6112 117.7761 115.7566 126.4554 107.989 111.7344 111.0018 109.2095 108.9038 107.9574 113.4916 108.991 104.7777 110.7513 110.3316 108.2201 120.9057 120.3259 118.6152 111.1136 109.8545 108.6433 109.6645 110.2504 107.2292 120.7366 119.7408 119.5046 120.9994 118.9125 120.088 119.1458 120.3806 120.4731 105.6586 122.7567 131.5821 110.9826 111.1198 111.1302 107.8616 107.7835 107.8095 111.7494 121.9248 126.3257 106.3712 106.2732 112.7351 106.1067 112.2174 112.6267 119.208 120.1659 120.6258 119.1669 119.5402 121.2927 110.6014 121.6859 127.7125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 163.6889 -76.1885 44.3796 70.9508 -52.9774 -168.6204 174.6026 -4.2279 -5.0368 176.1328 -179.5229 0.9975 0.1736 -179.306 179.5773 -0.5423 -0.1243 179.7561 175.6209 -5.6887 109.1512 -75.4104 0.0216 -179.8524 0.0945 179.9617 -65.5258 172.7771 55.1045 115.7608 -5.9363 -123.6089 175.1237 -63.3453 53.6669 -61.9115 59.6196 176.6318 57.8882 179.4192 -63.5686 176.0463 -5.5049 0.5314 178.9803 -175.9025 4.2035 -0.3608 179.7452 -179.9167 -59.897 60.1554 58.4413 178.4609 -61.4867 -59.4049 60.6147 -179.3328 -0.5109 179.2335 -178.9633 0.781 -176.3767 -56.2931 63.3707 2.0914 122.175 -118.1612 0.1726 -179.6256 -179.9346 0.2672 -179.8574 0.3172 0.3985 -179.4269 -0.1681 179.9747 179.2468 -0.6104 -179.9738 -0.1489 -0.1766 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0400663763 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 5.156812 0.000000 6.038154 2.147771 0.000000 6.048630 2.145768 2.150756 0.000000 7.200908 6.414347 4.625522 5.813455 0.000000 8.038248 5.718188 3.857290 4.292576 2.902582 0.000000 5.897762 4.180668 2.921261 2.890066 3.319342 2.276233 0.000000 9.946219 7.228002 5.520695 5.434746 4.869729 2.207449 4.050442 0.000000 6.685449 4.777285 3.025316 3.665027 2.339405 1.393965 1.264876 3.542430 0.000000 6.573213 5.070874 3.225608 4.559870 1.404037 2.459395 2.474392 4.641005 1.505459 0.000000 7.609967 7.161350 5.412507 6.895799 1.417837 4.200169 4.608532 6.090468 3.648376 2.361155 0.000000 4.507510 3.642202 2.940368 2.967209 3.749440 3.581098 1.392152 5.442372 2.317461 2.881428 4.809824 0.000000 6.713147 7.178384 5.766594 7.243149 2.457018 5.285951 5.080407 7.321770 4.413552 3.100257 1.519435 4.856129 0.000000 3.983819 2.354227 2.351366 2.355298 4.747592 4.491836 2.430698 6.293258 3.266616 3.633572 5.632710 1.399368 5.549210 0.000000 3.982964 4.756647 4.238136 4.275421 3.868014 4.389683 2.410263 6.241892 3.152760 3.444172 4.791747 1.391750 4.539340 2.403262 0.000000 2.692980 2.701527 3.425758 3.428637 5.638555 5.809941 3.695844 7.653988 4.517848 4.644821 6.328039 2.418975 5.917352 1.387897 2.774159 0.000000 9.148220 6.717744 4.682431 5.447960 3.021792 1.382866 3.592178 2.245210 2.494706 2.915032 4.038306 4.806568 5.385376 5.665218 5.537812 6.955358 0.000000 7.673645 8.336368 6.960645 8.601271 3.781759 6.622851 6.570244 8.585557 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7.221834 1.075187 5.431355 3.250337 6.018277 6.947543 7.610011 2.223362 3.731833 2.290988 2.672433 3.463014 4.628842 5.091795 5.380876 7.998229 0.000000 8.065254 8.968115 7.703961 9.387466 4.640680 7.416551 7.346369 9.394724 6.609164 5.144621 3.474416 7.025770 2.176110 7.565280 6.630505 7.719323 7.271957 1.093036 8.762130 8.321014 6.805022 7.353498 8.556313 4.827024 5.203000 3.790513 3.757067 2.499612 2.514842 6.488289 8.349585 6.413761 0.000000 9.004812 9.654232 8.127007 9.688959 4.100655 6.916813 7.287318 8.659411 6.382033 5.014995 2.780087 7.247570 2.179028 8.055138 6.833879 8.437232 6.562789 1.094626 8.204007 8.801542 7.277432 8.069904 7.726643 5.046952 5.106573 3.158293 2.559999 3.077014 2.525318 6.433328 9.206531 5.681515 1.768302 0.000000 8.965229 8.877006 7.290842 9.109855 4.150410 6.656190 7.070659 8.463188 6.109652 4.629107 2.782286 7.063439 2.179165 7.648848 6.957328 8.086229 6.233262 1.094635 8.016682 8.146638 7.434690 7.979444 7.456400 4.629302 4.376468 2.604926 3.104813 2.521912 3.083096 6.781576 8.720958 5.254214 1.767431 1.769008 0.000000 8.324329 5.954603 4.605727 3.996038 4.767266 2.152761 2.613381 2.130738 2.790353 4.265887 6.122477 3.916218 7.138954 4.765902 4.726160 6.070638 3.250034 8.537908 1.076505 4.681056 6.034558 6.593297 3.203101 4.891527 4.667583 6.266605 6.512071 7.039580 7.195387 4.565216 6.835809 4.232930 9.305860 8.855903 8.716323 0.000000 2.875177 6.022216 6.010743 6.043658 5.272583 6.446803 4.576978 8.320807 5.186923 5.112023 6.047718 3.406630 5.536668 3.871614 2.147931 3.402043 7.498362 6.814805 7.099223 5.373833 1.082471 2.153844 8.533264 4.369909 6.089590 6.913829 6.530443 5.314617 4.751973 2.476219 4.293380 7.556480 6.798859 7.245389 7.627482 6.778228 0.000000 11.341531 8.733486 6.711637 7.252310 5.046446 3.250133 5.531603 2.162354 4.595967 5.111712 5.676497 6.863331 7.145827 7.774551 7.540851 9.110486 2.191529 8.012768 3.174837 7.531641 8.907468 9.598885 1.078182 6.183571 4.850490 5.286379 5.721382 7.347049 7.629412 7.129434 9.866970 2.732778 9.042787 8.089393 7.806270 4.189181 9.533018 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2624635 0.1594866 0.1165018 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= 623 623 623 623 623 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 2119.6938711153 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 -0.0396054508 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 2123.0544613067 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 -0.0398445677 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 2121.8149162968 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 -0.0397659081 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 2121.2886729120 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 -0.0397524522 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 2119.7637039528 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 -0.0396947357 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 2118.8991311482 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 -0.0396549214 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 2117.1519144830 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 -0.0395966499 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 2115.9259186071 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 -0.0395633427 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 2108.3761246131 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 -0.0394505603 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 2112.4665423123 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 -0.0394804368 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 2117.4783740232 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 -0.0396014046 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 2114.6384895333 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 -0.0395225770 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 2127.5814872203 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 -0.0387968744 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 2103.1800368636 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 -0.0391277519 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 2112.0473725958 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 -0.0394656803 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 2107.4241744712 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 -0.0393840097 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 2109.9321202082 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 -0.0394216300 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 2107.6690770875 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 -0.0394343533 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 2109.4193729889 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 -0.0394254571 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 2110.0685081851 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 -0.0394275670 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 2109.9094760926 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 -0.0394323779 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 2109.5876232331 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 -0.0394222704 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 2109.7583685511 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 -0.0394213504 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 2109.6995757712 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 -0.0394220492 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 2109.5760725922 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 -0.0394147788 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 2109.5414022751 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 -0.0394132188 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 2109.5485599879 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 -0.0394130756 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 2109.5544685419 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 -0.0394141728 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= 1.45D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.59D-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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69336944805 -1579.89160755952 -0.198238111465 -1580.16704374800 -0.275436188480 -1580.18954069456 -0.022496946560 -1580.20065224067 -0.011111546109 -1580.20111922367 -0.000466983001 -1580.20117725281 -0.000058029145 -1580.20118386924 -0.000006616422 -1580.20118414735 -0.000000278113 -1580.20118421131 -0.000000063967 -1580.20118421599 -0.000000004675 -1580.20118421624 -0.000000000254 -1580.20118421644 -0.000000000199 -1580.20118421636 0.000000000080 -1580.20118421647 -0.000000000111 -1580.20118422 15 1.575507468405e+03 -7.996063109350e+03 2.700344448416e+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. 6.08781461e-01 2.91746774e+00 9.52605445e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 -0.013669662 0.006944004 -0.000780192 -0.011916912 -0.004625588 -0.009804788 0.012682859 0.001381801 -0.009795289 0.004024459 -0.015311623 0.008242357 0.005431327 0.000284926 0.008895414 -0.000801476 0.000715391 -0.000525181 -0.002827145 -0.006536481 0.005409934 0.008811696 -0.011586852 0.006657242 -0.000024349 0.005074479 -0.004766228 -0.008672400 -0.006713116 -0.006620291 0.004185125 0.009250533 -0.006298691 -0.001006111 0.001724458 -0.000054704 -0.003210102 0.000437828 0.000315824 -0.001524844 0.000377864 0.001114815 0.001471239 0.002137004 0.004414099 -0.004281713 -0.001592657 -0.003632854 0.005639231 0.005819093 -0.007518039 0.000110895 0.003375445 -0.001754723 -0.013220260 -0.004197300 0.007874727 -0.004671744 0.013151139 0.006281909 0.000380201 0.004086288 0.003396497 0.007094842 -0.003785202 0.000107667 0.012609979 0.000805174 -0.004662080 0.000394803 0.000196880 0.001563364 0.001821791 -0.000055732 0.000254456 -0.000300128 -0.001733730 -0.000075897 0.000562559 0.000009287 0.001352958 -0.000052738 -0.001521159 -0.000221303 0.000270692 -0.000341323 0.001804006 0.001385277 0.000001451 0.000007913 0.000510264 -0.001101425 -0.000725374 -0.001469232 0.000655078 0.000436245 -0.001922801 0.001502320 0.000098269 0.001986247 0.000812939 0.001058960 0.000470173 -0.001077943 -0.002080471 -0.000233560 0.000620119 -0.000386535 -0.000605869 0.000874352 0.000481743 0.000567387 -0.000057724 -0.000065762 0.015311623 0.005040194 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.20518532934 -1580.20518804579 -0.000002716455 -1580.20518805966 -0.000000013865 -1580.20518807713 -0.000000017475 -1580.20518807801 -0.000000000877 -1580.20518807835 -0.000000000334 -1580.20518807824 0.000000000106 -1580.20518807844 -0.000000000197 -1580.20518808 8 1.574842983999e+03 -7.934643992670e+03 2.670070237202e+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) PT231739.900S Mon Dec 13 20:25:22 2021 -5.05888124e-03 3.17294857e+00 8.90625195e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2051881 6.057E-9 7.03E-6 -3.6675013,-2.8850797,6.552581,13.7295705,-11.3147305,1.1293496 C01 [X(C15H15Cl1F3N3O1)] 0.0659172 3.0796121 -1.1715314 -0.000004935 0.000002235 -0.000000376 -0.000005616 -0.000004236 0.000005023 -0.000000467 -0.000003973 0.000006966 -0.000003194 0.000009569 0.000005661 0.000002009 0.000002745 0.000005289 -0.000007018 -0.000000262 -0.000005390 -0.000005301 0.000006983 0.000007023 0.000003845 0.000015024 0.000026368 0.000008644 0.000004306 0.000004814 -0.000010821 -0.000012951 -0.000006639 -0.000001920 0.000009626 -0.000012866 0.000009038 0.000005370 0.000005317 0.000003705 -0.000006110 -0.000008469 -0.000003009 0.000000143 0.000002226 -0.000000160 0.000001579 -0.000000030 -0.000000968 -0.000000569 0.000006019 0.000007364 0.000011335 0.000018545 -0.000002872 -0.000004505 -0.000012505 0.000001272 -0.000004089 0.000000048 0.000015373 -0.000016542 0.000020826 -0.000003224 0.000005047 -0.000001062 0.000008057 -0.000001709 0.000000576 -0.000000911 -0.000005724 -0.000009433 0.000001131 -0.000001650 0.000000016 -0.000000577 -0.000003166 -0.000000194 0.000001456 -0.000003629 -0.000004797 -0.000001077 0.000000679 -0.000007013 -0.000002438 -0.000002817 -0.000006853 -0.000001848 0.000000513 -0.000009332 0.000000891 0.000006467 -0.000001380 0.000000805 -0.000004221 0.000004005 -0.000003293 -0.000003845 -0.000000963 -0.000002756 -0.000005573 -0.000014051 -0.000001585 -0.000002172 -0.000015058 -0.000001651 -0.000007339 -0.000012140 0.000000704 0.000004818 0.000007623 0.000000437 0.000006416 -0.000004451 0.000000911 0.000002228 0.000006659 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-BELVIS7 PAULAPLA Optimization triflumizole_E CONF224 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 CONF224 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/CONF224/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 1.7632 1.3516 1.361 1.3589 1.4225 1.4403 1.4099 1.3955 1.38 1.2729 1.4036 1.3085 1.3917 1.5109 1.091 1.0978 1.5242 1.0983 1.0924 1.4065 1.3996 1.5306 1.0945 1.0951 1.394 1.5024 1.3894 1.0829 1.3878 1.081 1.3592 1.0752 1.093 1.0946 1.0946 1.0765 1.3906 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 38 113.7735 127.4544 126.1658 106.3791 121.4753 105.6112 117.7761 115.7566 126.4554 107.989 111.7344 111.0018 109.2095 108.9038 107.9574 113.4916 108.991 104.7777 110.7513 110.3316 108.2201 120.9057 120.3259 118.6152 111.1136 109.8545 108.6433 109.6645 110.2504 107.2292 120.7366 119.7408 119.5046 120.9994 118.9125 120.088 119.1458 120.3806 120.4731 105.6586 122.7567 131.5821 110.9826 111.1198 111.1302 107.8616 107.7835 107.8095 111.7494 121.9248 126.3257 106.3712 106.2732 112.7351 106.1067 112.2174 112.6267 119.208 120.1659 120.6258 119.1669 119.5402 121.2927 110.6014 121.6859 127.7125 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 16 163.6889 -76.1885 44.3796 70.9508 -52.9774 -168.6204 174.6026 -4.2279 -5.0368 176.1328 -179.5229 0.9975 0.1736 -179.306 179.5773 -0.5423 -0.1243 179.7561 175.6209 -5.6887 109.1512 -75.4104 0.0216 -179.8524 0.0945 179.9617 -65.5258 172.7771 55.1045 115.7608 -5.9363 -123.6089 175.1237 -63.3453 53.6669 -61.9115 59.6196 176.6318 57.8882 179.4192 -63.5686 176.0463 -5.5049 0.5314 178.9803 -175.9025 4.2035 -0.3608 179.7452 -179.9167 -59.897 60.1554 58.4413 178.4609 -61.4867 -59.4049 60.6147 -179.3328 -0.5109 179.2335 -178.9633 0.781 -176.3767 -56.2931 63.3707 2.0914 122.175 -118.1612 0.1726 -179.6256 -179.9346 0.2672 -179.8574 0.3172 0.3985 -179.4269 -0.1681 179.9747 179.2468 -0.6104 -179.9738 -0.1489 -0.1766 179.6483 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00122 0.00196 0.00233 0.00316 0.00366 0.00564 0.00672 0.00760 0.00991 0.01259 0.01489 0.01643 0.01792 0.01973 0.02046 0.02277 0.02563 0.02642 0.02691 0.02774 0.03025 0.03237 0.03601 0.03839 0.04484 0.04513 0.04749 0.04951 0.05269 0.05862 0.05880 0.06044 0.06837 0.07517 0.09904 0.10272 0.10326 0.10711 0.10732 0.11151 0.11184 0.11687 0.11930 0.12009 0.12031 0.12444 0.13698 0.13894 0.14174 0.15487 0.15878 0.17098 0.17862 0.18120 0.18872 0.19444 0.19504 0.20400 0.21328 0.22476 0.23097 0.23290 0.23625 0.23804 0.23868 0.24596 0.24759 0.25199 0.27096 0.27799 0.28766 0.29655 0.31158 0.31484 0.31646 0.32130 0.32367 0.32580 0.32916 0.33074 0.33217 0.33487 0.33966 0.34204 0.34722 0.35421 0.36004 0.36199 0.36463 0.36955 0.37365 0.37736 0.38448 0.39212 0.39345 0.40167 0.41520 0.41908 0.44259 0.45385 0.46474 0.46768 0.47440 0.48502 0.50339 0.51216 0.57871 0.86265 Angle between quadratic step and forces= 74.74 degrees. 1 2 0.00057918 0.00000031 0.00000016 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.33199 2.55421 2.57185 2.56792 2.68822 2.72178 2.66438 2.63719 2.60780 2.40544 2.65241 2.47279 2.63000 2.85520 2.06175 2.07457 2.88039 2.07541 2.06439 2.65799 2.64484 2.89234 2.06826 2.06949 2.63432 2.83917 2.62554 2.04639 2.62252 2.04277 2.56854 2.03181 2.06554 2.06854 2.06856 2.03430 2.62779 2.04557 2.03747 1.98572 2.22450 2.20201 1.85667 2.12014 1.84326 2.05558 2.02033 2.20706 1.88476 1.95013 1.93735 1.90607 1.90073 1.88421 1.98080 1.90225 1.82872 1.93298 1.92565 1.88880 2.11020 2.10008 2.07023 1.93930 1.91732 1.89618 1.91401 1.92423 1.87150 2.10725 2.08987 2.08575 2.11184 2.07541 2.09593 2.07949 2.10104 2.10265 1.84409 2.14251 2.29654 1.93701 1.93941 1.93959 1.88254 1.88118 1.88163 1.95039 2.12799 2.20480 1.85653 1.85482 1.96760 1.85191 1.95856 1.96571 2.08057 2.09729 2.10532 2.07985 2.08637 2.11696 1.93036 2.12382 2.22900 2.85691 -1.32974 0.77457 1.23832 -0.92463 -2.94298 3.04739 -0.07379 -0.08791 3.07410 -3.13327 0.01741 0.00303 -3.12948 3.13421 -0.00947 -0.00217 3.13734 3.06516 -0.09929 1.90505 -1.31616 0.00038 -3.13902 0.00165 3.14092 -1.14364 3.01553 0.96176 2.02041 -0.10361 -2.15738 3.05648 -1.10558 0.93666 -1.08056 1.04056 3.08281 1.01034 3.13146 -1.10948 3.07259 -0.09608 0.00928 3.12380 -3.07008 0.07337 -0.00630 3.13715 -3.14014 -1.04540 1.04991 1.01999 3.11473 -1.07314 -1.03681 1.05793 -3.12995 -0.00892 3.12821 -3.12350 0.01363 -3.07835 -0.98250 1.10603 0.03650 2.13236 -2.06230 0.00301 -3.13506 -3.14045 0.00466 -3.13910 0.00554 0.00696 -3.13159 -0.00293 3.14115 3.12845 -0.01065 -3.14113 -0.00260 -0.00308 3.13545 0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 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 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0.00000 0.00009 0.00020 -0.00007 -0.00005 -0.00007 -0.00005 0.00003 0.00004 -0.00000 -0.00005 0.00006 0.00003 -0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 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 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00003 0.00000 0.00000 0.00004 -0.00004 -0.00006 -0.00003 0.00000 -0.00000 0.00007 0.00003 -0.00000 -0.00001 -0.00002 0.00003 0.00000 -0.00001 -0.00004 0.00004 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 -0.00003 0.00002 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00011 -0.00018 -0.00016 -0.00005 -0.00008 -0.00006 0.00132 0.00127 0.00090 0.00085 -0.00031 -0.00048 0.00004 -0.00013 0.00038 0.00041 0.00003 0.00007 0.00035 0.00040 -0.00016 -0.00020 -0.00009 -0.00013 0.00012 0.00002 -0.00069 -0.00061 -0.00068 -0.00073 -0.00066 -0.00073 0.00021 0.00021 0.00020 0.00022 0.00022 0.00021 0.00023 0.00023 0.00022 -0.00011 -0.00004 -0.00007 -0.00001 0.00008 0.00008 0.00004 0.00004 0.00007 0.00007 0.00007 0.00005 0.00005 0.00005 0.00008 0.00008 0.00008 0.00004 0.00003 -0.00003 -0.00003 0.00017 0.00013 0.00017 0.00024 0.00020 0.00024 0.00002 0.00002 0.00002 0.00002 0.00004 0.00002 0.00005 0.00003 -0.00010 0.00000 0.00009 0.00020 -0.00007 -0.00005 -0.00007 -0.00005 3.33202 2.55425 2.57185 2.56787 2.68829 2.72182 2.66437 2.63719 2.60782 2.40544 2.65239 2.47278 2.63001 2.85519 2.06175 2.07456 2.88037 2.07541 2.06439 2.65801 2.64483 2.89234 2.06826 2.06949 2.63431 2.83918 2.62555 2.04639 2.62252 2.04277 2.56854 2.03180 2.06554 2.06854 2.06856 2.03430 2.62778 2.04557 2.03747 1.98573 2.22450 2.20202 1.85666 2.12017 1.84326 2.05558 2.02037 2.20702 1.88470 1.95010 1.93735 1.90606 1.90080 1.88424 1.98080 1.90224 1.82870 1.93301 1.92565 1.88879 2.11016 2.10012 2.07023 1.93931 1.91734 1.89619 1.91399 1.92423 1.87149 2.10726 2.08986 2.08575 2.11184 2.07542 2.09593 2.07948 2.10103 2.10267 1.84410 2.14249 2.29656 1.93700 1.93942 1.93958 1.88254 1.88118 1.88163 1.95040 2.12799 2.20479 1.85651 1.85482 1.96757 1.85193 1.95857 1.96572 2.08057 2.09729 2.10532 2.07985 2.08637 2.11697 1.93036 2.12382 2.22901 2.85680 -1.32992 0.77441 1.23828 -0.92471 -2.94304 3.04871 -0.07252 -0.08701 3.07495 -3.13358 0.01693 0.00307 -3.12961 3.13460 -0.00905 -0.00214 3.13740 3.06551 -0.09889 1.90488 -1.31636 0.00028 -3.13914 0.00177 3.14095 -1.14433 3.01492 0.96107 2.01967 -0.10426 -2.15811 3.05669 -1.10538 0.93686 -1.08034 1.04077 3.08302 1.01057 3.13169 -1.10926 3.07248 -0.09612 0.00920 3.12379 -3.07000 0.07344 -0.00626 3.13718 -3.14007 -1.04533 1.04998 1.02004 3.11478 -1.07309 -1.03673 1.05801 -3.12987 -0.00888 3.12825 -3.12353 0.01360 -3.07818 -0.98237 1.10620 0.03674 2.13255 -2.06206 0.00303 -3.13504 -3.14043 0.00469 -3.13906 0.00556 0.00700 -3.13156 -0.00304 3.14116 3.12854 -0.01046 -3.14120 -0.00265 -0.00315 3.13540 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.003612 0.000579 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.422510e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2109.5544685419 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 -0.0394141728 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.187491 0.000000 6.109707 2.171657 0.000000 6.086204 2.168599 2.173693 0.000000 7.267257 6.686346 4.945857 6.065015 0.000000 8.113879 5.909666 4.030902 4.501705 2.930553 0.000000 5.953520 4.217040 2.918637 2.950498 3.377659 2.298026 0.000000 10.040867 7.429394 5.673502 5.644479 4.886644 2.225961 4.099386 0.000000 6.748664 4.952529 3.200137 3.861826 2.373616 1.409931 1.272905 3.579503 0.000000 6.647341 5.342354 3.534596 4.821687 1.422546 2.474300 2.487709 4.671494 1.510906 0.000000 7.921067 7.553107 5.794564 7.214327 1.440305 4.142542 4.714920 5.972915 3.679422 2.397923 0.000000 4.552025 3.673775 2.956552 3.017647 3.800312 3.613546 1.403597 5.499494 2.335829 2.906065 4.986983 0.000000 7.170293 7.496416 6.025913 7.552987 2.479514 5.278225 5.275969 7.287926 4.479641 3.054909 1.524237 5.139444 0.000000 4.020387 2.377772 2.378198 2.382178 4.898835 4.589027 2.444687 6.399926 3.358934 3.780249 5.926502 1.406550 5.885113 0.000000 4.021900 4.789096 4.268771 4.324081 3.799510 4.369743 2.431608 6.257257 3.110845 3.361953 4.902363 1.399590 4.854547 2.413058 0.000000 2.723950 2.711910 3.463618 3.440244 5.773419 5.900698 3.718931 7.757436 4.599314 4.776877 6.655302 2.434324 6.313201 1.394020 2.789510 0.000000 9.231977 6.954158 4.903918 5.694532 3.048300 1.395540 3.621151 2.261773 2.515664 2.927520 3.889322 4.846038 5.245738 5.783638 5.513053 7.067375 0.000000 8.315432 8.774925 7.303615 8.972320 3.816127 6.579190 6.775731 8.468184 5.912162 4.454964 2.519254 6.649649 1.530558 7.317626 6.345443 7.663937 6.319942 0.000000 8.749399 6.314721 4.656694 4.532466 4.196215 1.379989 2.819237 1.308542 2.487704 3.797034 5.452155 4.216476 6.607298 5.134308 5.010300 6.478183 2.222169 7.921046 0.000000 5.221533 1.351628 1.360965 1.358885 5.522654 4.603931 2.877058 6.177555 3.644887 4.204274 6.515978 2.516408 6.635351 1.502423 3.792230 2.502705 5.715211 8.004612 5.020090 0.000000 2.731353 4.969048 4.959185 4.987499 4.870600 5.727568 3.706575 7.635319 4.417643 4.450571 5.758528 2.427391 5.363184 2.789146 1.389377 2.421632 6.843704 6.740238 6.375570 4.291401 0.000000 1.763212 4.099185 4.620203 4.615654 5.747987 6.362122 4.190542 8.280280 5.010181 5.043099 6.570152 2.788814 6.068403 2.398675 2.397835 1.387778 7.510020 7.388558 6.990484 3.774034 1.390564 0.000000 10.305814 7.771923 5.791438 6.258735 4.305640 2.195204 4.461624 1.391738 3.571925 4.246120 5.138491 5.805640 6.549844 6.730175 6.509040 8.068046 1.359213 7.571513 2.151601 6.535928 7.880075 8.556338 0.000000 5.671751 4.798111 3.288564 4.654326 2.088886 3.381271 2.628399 5.606867 2.134934 1.091031 2.814461 2.481195 2.899178 3.156030 2.826950 3.938040 3.994289 4.347789 4.607876 3.791976 3.678299 4.145325 5.292989 0.000000 7.364809 5.454871 3.449309 5.062029 2.085247 2.707204 3.191216 4.736165 2.136073 1.097817 2.569148 3.710182 3.295061 4.328885 4.357168 5.358095 2.777357 4.467834 4.051979 4.423157 5.379878 5.801416 4.103706 1.770341 0.000000 8.567745 7.600491 5.694661 7.296902 2.076094 4.152022 5.035627 5.862135 3.883854 2.601451 1.098259 5.448779 2.171570 6.258706 5.609045 7.079836 3.632880 2.790573 5.484164 6.610018 6.510139 7.181187 4.863713 3.153486 2.289977 0.000000 8.647468 8.539898 6.774660 8.059472 2.017559 4.605350 5.389133 6.184365 4.350042 3.280527 1.092427 5.736888 2.161897 6.797688 5.504675 7.523480 4.208628 2.749676 5.803305 7.449524 6.374393 7.324896 5.302296 3.778670 3.519326 1.774775 0.000000 6.561207 6.622286 5.243977 6.904305 2.772334 5.225797 4.956770 7.349181 4.266944 2.800735 2.157396 4.684740 1.094475 5.207876 4.572291 5.581128 5.329332 2.160534 6.572580 5.876050 4.992864 5.474719 6.681439 2.364436 2.927013 2.503340 3.065278 0.000000 6.618735 7.624605 6.344082 7.640383 2.681848 5.536899 5.247705 7.556502 4.633189 3.386202 2.142389 4.948279 1.095127 5.780173 4.375765 6.074602 5.693703 2.168462 6.782660 6.744855 4.754256 5.604975 6.963860 3.092606 3.921399 3.063071 2.501959 1.762728 0.000000 4.878714 5.757472 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6.805022 7.353498 8.556313 4.827024 5.203000 3.790513 3.757067 2.499612 2.514842 6.488289 8.349585 6.413761 0.000000 9.004812 9.654232 8.127007 9.688959 4.100655 6.916813 7.287318 8.659411 6.382033 5.014995 2.780087 7.247570 2.179028 8.055138 6.833879 8.437232 6.562789 1.094626 8.204007 8.801542 7.277432 8.069904 7.726643 5.046952 5.106573 3.158293 2.559999 3.077014 2.525318 6.433328 9.206531 5.681515 1.768302 0.000000 8.965229 8.877006 7.290842 9.109855 4.150410 6.656190 7.070659 8.463188 6.109652 4.629107 2.782286 7.063439 2.179165 7.648848 6.957328 8.086229 6.233262 1.094635 8.016682 8.146638 7.434690 7.979444 7.456400 4.629302 4.376468 2.604926 3.104813 2.521912 3.083096 6.781576 8.720958 5.254214 1.767431 1.769008 0.000000 8.324329 5.954603 4.605727 3.996038 4.767266 2.152761 2.613381 2.130738 2.790353 4.265887 6.122477 3.916218 7.138954 4.765902 4.726160 6.070638 3.250034 8.537908 1.076505 4.681056 6.034558 6.593297 3.203101 4.891527 4.667583 6.266605 6.512071 7.039580 7.195387 4.565216 6.835809 4.232930 9.305860 8.855903 8.716323 0.000000 2.875177 6.022216 6.010743 6.043658 5.272583 6.446803 4.576978 8.320807 5.186923 5.112023 6.047718 3.406630 5.536668 3.871614 2.147931 3.402043 7.498362 6.814805 7.099223 5.373833 1.082471 2.153844 8.533264 4.369909 6.089590 6.913829 6.530443 5.314617 4.751973 2.476219 4.293380 7.556480 6.798859 7.245389 7.627482 6.778228 0.000000 11.341531 8.733486 6.711637 7.252310 5.046446 3.250133 5.531603 2.162354 4.595967 5.111712 5.676497 6.863331 7.145827 7.774551 7.540851 9.110486 2.191529 8.012768 3.174837 7.531641 8.907468 9.598885 1.078182 6.183571 4.850490 5.286379 5.721382 7.347049 7.629412 7.129434 9.866970 2.732778 9.042787 8.089393 7.806270 4.189181 9.533018 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2624635 0.1594866 0.1165018 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= 1.45D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.59D-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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20518807836 -1580.20518808 1 1.574842984865e+03 -7.934643988245e+03 2.670070231910e+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. 11773 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 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= 2.92D+02 6.13D+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= 3.75D+01 1.06D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 4.32D-01 5.39D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 2.18D-03 4.51D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 5.81D-06 1.91D-04. 103 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.37D-08 1.15D-05. 50 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.24D-11 4.30D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 3.33D-14 1.91D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 726 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 308.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.022 38.289 283.858 0.099 -8.584 244.035 398.712 34.959 296.694 3.473 -11.137 262.844 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT89000.600S Mon Dec 13 21:27:19 2021 -5.05760442e-03 3.17294970e+00 8.90625784e-01 3.99021964e+02 3.82892754e+01 2.83857665e+02 9.85631176e-02 -8.58437594e+00 2.44034710e+02 -7.8375 0.0015 0.0019 0.0023 3.6968 9.2542 14.4083 21.5997 27.3023 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 14.0103 21.4573 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-0.000000294 -0.000005372 -0.000005290 0.000006951 0.000007038 0.000003855 0.000014978 0.000026397 0.000008773 0.000004312 0.000004796 -0.000010832 -0.000012954 -0.000006633 -0.000001926 0.000009623 -0.000012864 0.000008989 0.000005408 0.000005306 0.000003703 -0.000006108 -0.000008471 -0.000003022 0.000000114 0.000002195 -0.000000138 0.000001583 -0.000000010 -0.000000981 -0.000000571 0.000006014 0.000007315 0.000011301 0.000018580 -0.000002871 -0.000004510 -0.000012506 0.000001177 -0.000004008 0.000000015 0.000015356 -0.000016562 0.000020851 -0.000003246 0.000005054 -0.000001060 0.000008066 -0.000001714 0.000000581 -0.000000890 -0.000005653 -0.000009487 0.000001129 -0.000001651 0.000000015 -0.000000581 -0.000003167 -0.000000191 0.000001458 -0.000003628 -0.000004799 -0.000001074 0.000000681 -0.000007012 -0.000002437 -0.000002816 -0.000006853 -0.000001848 0.000000514 -0.000009332 0.000000899 0.000006469 -0.000001374 0.000000807 -0.000004222 0.000004006 -0.000003289 -0.000003859 -0.000000954 -0.000002760 -0.000005570 -0.000014052 -0.000001583 -0.000002170 -0.000015057 -0.000001651 -0.000007339 -0.000012140 0.000000721 0.000004814 0.000007620 0.000000440 0.000006419 -0.000004448 0.000000921 0.000002220 0.000006662 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/CONF224/ #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 CONF224 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 2109.5544685419 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 -0.0394141728 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.187491 0.000000 6.109707 2.171657 0.000000 6.086204 2.168599 2.173693 0.000000 7.267257 6.686346 4.945857 6.065015 0.000000 8.113879 5.909666 4.030902 4.501705 2.930553 0.000000 5.953520 4.217040 2.918637 2.950498 3.377659 2.298026 0.000000 10.040867 7.429394 5.673502 5.644479 4.886644 2.225961 4.099386 0.000000 6.748664 4.952529 3.200137 3.861826 2.373616 1.409931 1.272905 3.579503 0.000000 6.647341 5.342354 3.534596 4.821687 1.422546 2.474300 2.487709 4.671494 1.510906 0.000000 7.921067 7.553107 5.794564 7.214327 1.440305 4.142542 4.714920 5.972915 3.679422 2.397923 0.000000 4.552025 3.673775 2.956552 3.017647 3.800312 3.613546 1.403597 5.499494 2.335829 2.906065 4.986983 0.000000 7.170293 7.496416 6.025913 7.552987 2.479514 5.278225 5.275969 7.287926 4.479641 3.054909 1.524237 5.139444 0.000000 4.020387 2.377772 2.378198 2.382178 4.898835 4.589027 2.444687 6.399926 3.358934 3.780249 5.926502 1.406550 5.885113 0.000000 4.021900 4.789096 4.268771 4.324081 3.799510 4.369743 2.431608 6.257257 3.110845 3.361953 4.902363 1.399590 4.854547 2.413058 0.000000 2.723950 2.711910 3.463618 3.440244 5.773419 5.900698 3.718931 7.757436 4.599314 4.776877 6.655302 2.434324 6.313201 1.394020 2.789510 0.000000 9.231977 6.954158 4.903918 5.694532 3.048300 1.395540 3.621151 2.261773 2.515664 2.927520 3.889322 4.846038 5.245738 5.783638 5.513053 7.067375 0.000000 8.315432 8.774925 7.303615 8.972320 3.816127 6.579190 6.775731 8.468184 5.912162 4.454964 2.519254 6.649649 1.530558 7.317626 6.345443 7.663937 6.319942 0.000000 8.749399 6.314721 4.656694 4.532466 4.196215 1.379989 2.819237 1.308542 2.487704 3.797034 5.452155 4.216476 6.607298 5.134308 5.010300 6.478183 2.222169 7.921046 0.000000 5.221533 1.351628 1.360965 1.358885 5.522654 4.603931 2.877058 6.177555 3.644887 4.204274 6.515978 2.516408 6.635351 1.502423 3.792230 2.502705 5.715211 8.004612 5.020090 0.000000 2.731353 4.969048 4.959185 4.987499 4.870600 5.727568 3.706575 7.635319 4.417643 4.450571 5.758528 2.427391 5.363184 2.789146 1.389377 2.421632 6.843704 6.740238 6.375570 4.291401 0.000000 1.763212 4.099185 4.620203 4.615654 5.747987 6.362122 4.190542 8.280280 5.010181 5.043099 6.570152 2.788814 6.068403 2.398675 2.397835 1.387778 7.510020 7.388558 6.990484 3.774034 1.390564 0.000000 10.305814 7.771923 5.791438 6.258735 4.305640 2.195204 4.461624 1.391738 3.571925 4.246120 5.138491 5.805640 6.549844 6.730175 6.509040 8.068046 1.359213 7.571513 2.151601 6.535928 7.880075 8.556338 0.000000 5.671751 4.798111 3.288564 4.654326 2.088886 3.381271 2.628399 5.606867 2.134934 1.091031 2.814461 2.481195 2.899178 3.156030 2.826950 3.938040 3.994289 4.347789 4.607876 3.791976 3.678299 4.145325 5.292989 0.000000 7.364809 5.454871 3.449309 5.062029 2.085247 2.707204 3.191216 4.736165 2.136073 1.097817 2.569148 3.710182 3.295061 4.328885 4.357168 5.358095 2.777357 4.467834 4.051979 4.423157 5.379878 5.801416 4.103706 1.770341 0.000000 8.567745 7.600491 5.694661 7.296902 2.076094 4.152022 5.035627 5.862135 3.883854 2.601451 1.098259 5.448779 2.171570 6.258706 5.609045 7.079836 3.632880 2.790573 5.484164 6.610018 6.510139 7.181187 4.863713 3.153486 2.289977 0.000000 8.647468 8.539898 6.774660 8.059472 2.017559 4.605350 5.389133 6.184365 4.350042 3.280527 1.092427 5.736888 2.161897 6.797688 5.504675 7.523480 4.208628 2.749676 5.803305 7.449524 6.374393 7.324896 5.302296 3.778670 3.519326 1.774775 0.000000 6.561207 6.622286 5.243977 6.904305 2.772334 5.225797 4.956770 7.349181 4.266944 2.800735 2.157396 4.684740 1.094475 5.207876 4.572291 5.581128 5.329332 2.160534 6.572580 5.876050 4.992864 5.474719 6.681439 2.364436 2.927013 2.503340 3.065278 0.000000 6.618735 7.624605 6.344082 7.640383 2.681848 5.536899 5.247705 7.556502 4.633189 3.386202 2.142389 4.948279 1.095127 5.780173 4.375765 6.074602 5.693703 2.168462 6.782660 6.744855 4.754256 5.604975 6.963860 3.092606 3.921399 3.063071 2.501959 1.762728 0.000000 4.878714 5.757472 4.979122 5.051217 3.357059 4.139253 2.646182 5.925640 3.062579 3.316022 4.509935 2.144074 4.629167 3.392241 1.082903 3.872400 5.190001 6.105977 4.763566 4.657736 2.147465 3.382630 6.137260 3.040991 4.400424 5.326946 4.925850 4.595008 4.056192 0.000000 2.860658 2.350026 3.712618 3.662023 6.694445 6.717489 4.594386 8.518970 5.458867 5.608123 7.501996 3.414579 7.091084 2.153148 3.870466 1.080986 7.856871 8.365536 7.262304 2.706802 3.400051 2.148495 8.838913 4.752006 6.053440 7.841707 8.421889 6.263815 6.920688 4.953359 0.000000 9.270145 7.192903 5.079709 6.219947 2.627011 2.174231 4.087352 3.317477 2.842914 2.664069 3.113335 5.124561 4.501123 6.025004 5.697555 7.221834 1.075187 5.431355 3.250337 6.018277 6.947543 7.610011 2.223362 3.731833 2.290988 2.672433 3.463014 4.628842 5.091795 5.380876 7.998229 0.000000 8.065254 8.968115 7.703961 9.387466 4.640680 7.416551 7.346369 9.394724 6.609164 5.144621 3.474416 7.025770 2.176110 7.565280 6.630505 7.719323 7.271957 1.093036 8.762130 8.321014 6.805022 7.353498 8.556313 4.827024 5.203000 3.790513 3.757067 2.499612 2.514842 6.488289 8.349585 6.413761 0.000000 9.004812 9.654232 8.127007 9.688959 4.100655 6.916813 7.287318 8.659411 6.382033 5.014995 2.780087 7.247570 2.179028 8.055138 6.833879 8.437232 6.562789 1.094626 8.204007 8.801542 7.277432 8.069904 7.726643 5.046952 5.106573 3.158293 2.559999 3.077014 2.525318 6.433328 9.206531 5.681515 1.768302 0.000000 8.965229 8.877006 7.290842 9.109855 4.150410 6.656190 7.070659 8.463188 6.109652 4.629107 2.782286 7.063439 2.179165 7.648848 6.957328 8.086229 6.233262 1.094635 8.016682 8.146638 7.434690 7.979444 7.456400 4.629302 4.376468 2.604926 3.104813 2.521912 3.083096 6.781576 8.720958 5.254214 1.767431 1.769008 0.000000 8.324329 5.954603 4.605727 3.996038 4.767266 2.152761 2.613381 2.130738 2.790353 4.265887 6.122477 3.916218 7.138954 4.765902 4.726160 6.070638 3.250034 8.537908 1.076505 4.681056 6.034558 6.593297 3.203101 4.891527 4.667583 6.266605 6.512071 7.039580 7.195387 4.565216 6.835809 4.232930 9.305860 8.855903 8.716323 0.000000 2.875177 6.022216 6.010743 6.043658 5.272583 6.446803 4.576978 8.320807 5.186923 5.112023 6.047718 3.406630 5.536668 3.871614 2.147931 3.402043 7.498362 6.814805 7.099223 5.373833 1.082471 2.153844 8.533264 4.369909 6.089590 6.913829 6.530443 5.314617 4.751973 2.476219 4.293380 7.556480 6.798859 7.245389 7.627482 6.778228 0.000000 11.341531 8.733486 6.711637 7.252310 5.046446 3.250133 5.531603 2.162354 4.595967 5.111712 5.676497 6.863331 7.145827 7.774551 7.540851 9.110486 2.191529 8.012768 3.174837 7.531641 8.907468 9.598885 1.078182 6.183571 4.850490 5.286379 5.721382 7.347049 7.629412 7.129434 9.866970 2.732778 9.042787 8.089393 7.806270 4.189181 9.533018 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2624635 0.1594866 0.1165018 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= 1.45D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.59D-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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20518807820 -1580.20518808 1 1.574842983463e+03 -7.934643986616e+03 2.670070231682e+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. PT903.900S Mon Dec 13 21:28:01 2021 GINC-BELVIS7 PAULAPLA 13-Dec-2021 0 Wavefunction triflumizole_E CONF224 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2051881 RMSD=7.579e-09 Dipole=0.0659181,3.0796107,-1.1715306 Quadrupole=-3.667499,-2.8850781,6.5525771,13.72956,-11.3147267,1.129345 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.9444613372 1.6301384828 0.8554692497 0 -2.7139412699 -2.2995194017 -1.692596005 0 -0.6122945307 -1.7630379638 -1.7991876281 0 -1.3135095725 -3.1257937635 -0.2577152273 0 2.2876789837 1.737293455 0.1500012082 0 2.6675434348 -1.1516409637 0.4628977703 0 0.4041724045 -0.9843399871 0.8235717962 0 4.1226265131 -2.6703032413 1.1918015562 0 1.4420911352 -0.476178305 0.289920044 0 1.4976581903 0.7809546032 -0.546361931 0 2.7342779713 2.8314921433 -0.6732593812 0 -0.8376113002 -0.3316719763 0.7779471184 0 1.6163309047 3.7880879111 -1.0712779167 0 -1.8840894373 -0.8250017844 -0.0219847832 0 -1.0872588007 0.770781751 1.6032492183 0 -3.140898065 -0.222226215 -0.0023249167 0 3.8988081022 -0.8369711216 -0.1137317046 0 2.1676761588 4.99068741 -1.8409405584 0 2.8774373115 -2.2712123764 1.2419195815 0 -1.63778447 -1.9929060609 -0.9344581723 0 -2.3380533961 1.3750137728 1.6312502158 0 -3.3539310254 0.8696526786 0.8273404065 0 4.7684926446 -1.7765313899 0.3427052007 0 0.4828959006 1.1431561251 -0.7178709641 0 1.9404204278 0.5400768842 -1.5216268852 0 3.2361100077 2.4277966857 -1.5628474183 0 3.4798542134 3.3504855905 -0.0664984244 0 0.879489248 3.2630252484 -1.6871107769 0 1.1018679018 4.1221461253 -0.1640642386 0 -0.2861747888 1.1519645537 2.224250911 0 -3.9375415104 -0.5984910828 -0.6286755421 0 4.0366578146 0.0052338335 -0.7677305319 0 1.3644980572 5.6759003952 -2.1239880489 0 2.8882092551 5.5497626765 -1.2355706795 0 2.675169599 4.6736169115 -2.7575336124 0 2.0838045803 -2.7276370779 1.8082107509 0 -2.5145537338 2.2307961702 2.2701777586 0 5.818966286 -1.8676438695 0.1175845152 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/CONF224/ #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 CONF224 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 2109.5544685419 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 -0.0394141728 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.187491 0.000000 6.109707 2.171657 0.000000 6.086204 2.168599 2.173693 0.000000 7.267257 6.686346 4.945857 6.065015 0.000000 8.113879 5.909666 4.030902 4.501705 2.930553 0.000000 5.953520 4.217040 2.918637 2.950498 3.377659 2.298026 0.000000 10.040867 7.429394 5.673502 5.644479 4.886644 2.225961 4.099386 0.000000 6.748664 4.952529 3.200137 3.861826 2.373616 1.409931 1.272905 3.579503 0.000000 6.647341 5.342354 3.534596 4.821687 1.422546 2.474300 2.487709 4.671494 1.510906 0.000000 7.921067 7.553107 5.794564 7.214327 1.440305 4.142542 4.714920 5.972915 3.679422 2.397923 0.000000 4.552025 3.673775 2.956552 3.017647 3.800312 3.613546 1.403597 5.499494 2.335829 2.906065 4.986983 0.000000 7.170293 7.496416 6.025913 7.552987 2.479514 5.278225 5.275969 7.287926 4.479641 3.054909 1.524237 5.139444 0.000000 4.020387 2.377772 2.378198 2.382178 4.898835 4.589027 2.444687 6.399926 3.358934 3.780249 5.926502 1.406550 5.885113 0.000000 4.021900 4.789096 4.268771 4.324081 3.799510 4.369743 2.431608 6.257257 3.110845 3.361953 4.902363 1.399590 4.854547 2.413058 0.000000 2.723950 2.711910 3.463618 3.440244 5.773419 5.900698 3.718931 7.757436 4.599314 4.776877 6.655302 2.434324 6.313201 1.394020 2.789510 0.000000 9.231977 6.954158 4.903918 5.694532 3.048300 1.395540 3.621151 2.261773 2.515664 2.927520 3.889322 4.846038 5.245738 5.783638 5.513053 7.067375 0.000000 8.315432 8.774925 7.303615 8.972320 3.816127 6.579190 6.775731 8.468184 5.912162 4.454964 2.519254 6.649649 1.530558 7.317626 6.345443 7.663937 6.319942 0.000000 8.749399 6.314721 4.656694 4.532466 4.196215 1.379989 2.819237 1.308542 2.487704 3.797034 5.452155 4.216476 6.607298 5.134308 5.010300 6.478183 2.222169 7.921046 0.000000 5.221533 1.351628 1.360965 1.358885 5.522654 4.603931 2.877058 6.177555 3.644887 4.204274 6.515978 2.516408 6.635351 1.502423 3.792230 2.502705 5.715211 8.004612 5.020090 0.000000 2.731353 4.969048 4.959185 4.987499 4.870600 5.727568 3.706575 7.635319 4.417643 4.450571 5.758528 2.427391 5.363184 2.789146 1.389377 2.421632 6.843704 6.740238 6.375570 4.291401 0.000000 1.763212 4.099185 4.620203 4.615654 5.747987 6.362122 4.190542 8.280280 5.010181 5.043099 6.570152 2.788814 6.068403 2.398675 2.397835 1.387778 7.510020 7.388558 6.990484 3.774034 1.390564 0.000000 10.305814 7.771923 5.791438 6.258735 4.305640 2.195204 4.461624 1.391738 3.571925 4.246120 5.138491 5.805640 6.549844 6.730175 6.509040 8.068046 1.359213 7.571513 2.151601 6.535928 7.880075 8.556338 0.000000 5.671751 4.798111 3.288564 4.654326 2.088886 3.381271 2.628399 5.606867 2.134934 1.091031 2.814461 2.481195 2.899178 3.156030 2.826950 3.938040 3.994289 4.347789 4.607876 3.791976 3.678299 4.145325 5.292989 0.000000 7.364809 5.454871 3.449309 5.062029 2.085247 2.707204 3.191216 4.736165 2.136073 1.097817 2.569148 3.710182 3.295061 4.328885 4.357168 5.358095 2.777357 4.467834 4.051979 4.423157 5.379878 5.801416 4.103706 1.770341 0.000000 8.567745 7.600491 5.694661 7.296902 2.076094 4.152022 5.035627 5.862135 3.883854 2.601451 1.098259 5.448779 2.171570 6.258706 5.609045 7.079836 3.632880 2.790573 5.484164 6.610018 6.510139 7.181187 4.863713 3.153486 2.289977 0.000000 8.647468 8.539898 6.774660 8.059472 2.017559 4.605350 5.389133 6.184365 4.350042 3.280527 1.092427 5.736888 2.161897 6.797688 5.504675 7.523480 4.208628 2.749676 5.803305 7.449524 6.374393 7.324896 5.302296 3.778670 3.519326 1.774775 0.000000 6.561207 6.622286 5.243977 6.904305 2.772334 5.225797 4.956770 7.349181 4.266944 2.800735 2.157396 4.684740 1.094475 5.207876 4.572291 5.581128 5.329332 2.160534 6.572580 5.876050 4.992864 5.474719 6.681439 2.364436 2.927013 2.503340 3.065278 0.000000 6.618735 7.624605 6.344082 7.640383 2.681848 5.536899 5.247705 7.556502 4.633189 3.386202 2.142389 4.948279 1.095127 5.780173 4.375765 6.074602 5.693703 2.168462 6.782660 6.744855 4.754256 5.604975 6.963860 3.092606 3.921399 3.063071 2.501959 1.762728 0.000000 4.878714 5.757472 4.979122 5.051217 3.357059 4.139253 2.646182 5.925640 3.062579 3.316022 4.509935 2.144074 4.629167 3.392241 1.082903 3.872400 5.190001 6.105977 4.763566 4.657736 2.147465 3.382630 6.137260 3.040991 4.400424 5.326946 4.925850 4.595008 4.056192 0.000000 2.860658 2.350026 3.712618 3.662023 6.694445 6.717489 4.594386 8.518970 5.458867 5.608123 7.501996 3.414579 7.091084 2.153148 3.870466 1.080986 7.856871 8.365536 7.262304 2.706802 3.400051 2.148495 8.838913 4.752006 6.053440 7.841707 8.421889 6.263815 6.920688 4.953359 0.000000 9.270145 7.192903 5.079709 6.219947 2.627011 2.174231 4.087352 3.317477 2.842914 2.664069 3.113335 5.124561 4.501123 6.025004 5.697555 7.221834 1.075187 5.431355 3.250337 6.018277 6.947543 7.610011 2.223362 3.731833 2.290988 2.672433 3.463014 4.628842 5.091795 5.380876 7.998229 0.000000 8.065254 8.968115 7.703961 9.387466 4.640680 7.416551 7.346369 9.394724 6.609164 5.144621 3.474416 7.025770 2.176110 7.565280 6.630505 7.719323 7.271957 1.093036 8.762130 8.321014 6.805022 7.353498 8.556313 4.827024 5.203000 3.790513 3.757067 2.499612 2.514842 6.488289 8.349585 6.413761 0.000000 9.004812 9.654232 8.127007 9.688959 4.100655 6.916813 7.287318 8.659411 6.382033 5.014995 2.780087 7.247570 2.179028 8.055138 6.833879 8.437232 6.562789 1.094626 8.204007 8.801542 7.277432 8.069904 7.726643 5.046952 5.106573 3.158293 2.559999 3.077014 2.525318 6.433328 9.206531 5.681515 1.768302 0.000000 8.965229 8.877006 7.290842 9.109855 4.150410 6.656190 7.070659 8.463188 6.109652 4.629107 2.782286 7.063439 2.179165 7.648848 6.957328 8.086229 6.233262 1.094635 8.016682 8.146638 7.434690 7.979444 7.456400 4.629302 4.376468 2.604926 3.104813 2.521912 3.083096 6.781576 8.720958 5.254214 1.767431 1.769008 0.000000 8.324329 5.954603 4.605727 3.996038 4.767266 2.152761 2.613381 2.130738 2.790353 4.265887 6.122477 3.916218 7.138954 4.765902 4.726160 6.070638 3.250034 8.537908 1.076505 4.681056 6.034558 6.593297 3.203101 4.891527 4.667583 6.266605 6.512071 7.039580 7.195387 4.565216 6.835809 4.232930 9.305860 8.855903 8.716323 0.000000 2.875177 6.022216 6.010743 6.043658 5.272583 6.446803 4.576978 8.320807 5.186923 5.112023 6.047718 3.406630 5.536668 3.871614 2.147931 3.402043 7.498362 6.814805 7.099223 5.373833 1.082471 2.153844 8.533264 4.369909 6.089590 6.913829 6.530443 5.314617 4.751973 2.476219 4.293380 7.556480 6.798859 7.245389 7.627482 6.778228 0.000000 11.341531 8.733486 6.711637 7.252310 5.046446 3.250133 5.531603 2.162354 4.595967 5.111712 5.676497 6.863331 7.145827 7.774551 7.540851 9.110486 2.191529 8.012768 3.174837 7.531641 8.907468 9.598885 1.078182 6.183571 4.850490 5.286379 5.721382 7.347049 7.629412 7.129434 9.866970 2.732778 9.042787 8.089393 7.806270 4.189181 9.533018 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2624635 0.1594866 0.1165018 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= 1.45D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.59D-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= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20518807819 -1580.20518808 1 1.574842983463e+03 -7.934643986616e+03 2.670070231682e+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 3.9853 311.10 0.0897 0.000 88 90 0.15405 89 90 0.66906 -1580.05873143 2 Singlet-A 4.3250 286.67 0.0336 0.000 88 90 0.67641 89 90 -0.16795 3 Singlet-A 4.6853 264.63 0.0413 0.000 86 90 -0.13502 86 92 -0.19590 88 91 0.16724 89 91 0.62985 4 Singlet-A 4.8532 255.47 0.0546 0.000 87 90 0.68830 5 Singlet-A 5.0727 244.41 0.0118 0.000 88 91 0.66576 89 91 -0.19765 6 Singlet-A 5.2020 238.34 0.3793 0.000 85 90 -0.25634 86 90 -0.29652 89 92 0.56025 7 Singlet-A 5.3479 231.84 0.0033 0.000 84 90 0.64660 84 91 0.16127 85 90 0.16466 8 Singlet-A 5.3858 230.21 0.0504 0.000 85 90 0.10301 86 90 -0.39260 88 92 0.50283 89 92 -0.24108 9 Singlet-A 5.4122 229.08 0.2655 0.000 85 90 -0.27730 86 90 0.43373 86 91 0.11622 88 92 0.43269 10 Singlet-A 5.5558 223.16 0.0211 0.000 83 90 0.10918 84 90 -0.14784 85 90 0.48310 86 90 0.15885 86 91 0.17645 87 91 -0.22222 88 92 0.15616 89 92 0.24871 PT34759S Mon Dec 13 21:52:17 2021 GINC-BELVIS7 PAULAPLA 13-Dec-2021 0 Electronic spectrum triflumizole_E CONF224 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2051881 RMSD=7.172e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.9444613372 1.6301384828 0.8554692497 0 -2.7139412699 -2.2995194017 -1.692596005 0 -0.6122945307 -1.7630379638 -1.7991876281 0 -1.3135095725 -3.1257937635 -0.2577152273 0 2.2876789837 1.737293455 0.1500012082 0 2.6675434348 -1.1516409637 0.4628977703 0 0.4041724045 -0.9843399871 0.8235717962 0 4.1226265131 -2.6703032413 1.1918015562 0 1.4420911352 -0.476178305 0.289920044 0 1.4976581903 0.7809546032 -0.546361931 0 2.7342779713 2.8314921433 -0.6732593812 0 -0.8376113002 -0.3316719763 0.7779471184 0 1.6163309047 3.7880879111 -1.0712779167 0 -1.8840894373 -0.8250017844 -0.0219847832 0 -1.0872588007 0.770781751 1.6032492183 0 -3.140898065 -0.222226215 -0.0023249167 0 3.8988081022 -0.8369711216 -0.1137317046 0 2.1676761588 4.99068741 -1.8409405584 0 2.8774373115 -2.2712123764 1.2419195815 0 -1.63778447 -1.9929060609 -0.9344581723 0 -2.3380533961 1.3750137728 1.6312502158 0 -3.3539310254 0.8696526786 0.8273404065 0 4.7684926446 -1.7765313899 0.3427052007 0 0.4828959006 1.1431561251 -0.7178709641 0 1.9404204278 0.5400768842 -1.5216268852 0 3.2361100077 2.4277966857 -1.5628474183 0 3.4798542134 3.3504855905 -0.0664984244 0 0.879489248 3.2630252484 -1.6871107769 0 1.1018679018 4.1221461253 -0.1640642386 0 -0.2861747888 1.1519645537 2.224250911 0 -3.9375415104 -0.5984910828 -0.6286755421 0 4.0366578146 0.0052338335 -0.7677305319 0 1.3644980572 5.6759003952 -2.1239880489 0 2.8882092551 5.5497626765 -1.2355706795 0 2.675169599 4.6736169115 -2.7575336124 0 2.0838045803 -2.7276370779 1.8082107509 0 -2.5145537338 2.2307961702 2.2701777586 0 5.818966286 -1.8676438695 0.1175845152 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/CONF224/ #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 CONF224 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 2109.5544685419 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 -0.0394141728 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.187491 0.000000 6.109707 2.171657 0.000000 6.086204 2.168599 2.173693 0.000000 7.267257 6.686346 4.945857 6.065015 0.000000 8.113879 5.909666 4.030902 4.501705 2.930553 0.000000 5.953520 4.217040 2.918637 2.950498 3.377659 2.298026 0.000000 10.040867 7.429394 5.673502 5.644479 4.886644 2.225961 4.099386 0.000000 6.748664 4.952529 3.200137 3.861826 2.373616 1.409931 1.272905 3.579503 0.000000 6.647341 5.342354 3.534596 4.821687 1.422546 2.474300 2.487709 4.671494 1.510906 0.000000 7.921067 7.553107 5.794564 7.214327 1.440305 4.142542 4.714920 5.972915 3.679422 2.397923 0.000000 4.552025 3.673775 2.956552 3.017647 3.800312 3.613546 1.403597 5.499494 2.335829 2.906065 4.986983 0.000000 7.170293 7.496416 6.025913 7.552987 2.479514 5.278225 5.275969 7.287926 4.479641 3.054909 1.524237 5.139444 0.000000 4.020387 2.377772 2.378198 2.382178 4.898835 4.589027 2.444687 6.399926 3.358934 3.780249 5.926502 1.406550 5.885113 0.000000 4.021900 4.789096 4.268771 4.324081 3.799510 4.369743 2.431608 6.257257 3.110845 3.361953 4.902363 1.399590 4.854547 2.413058 0.000000 2.723950 2.711910 3.463618 3.440244 5.773419 5.900698 3.718931 7.757436 4.599314 4.776877 6.655302 2.434324 6.313201 1.394020 2.789510 0.000000 9.231977 6.954158 4.903918 5.694532 3.048300 1.395540 3.621151 2.261773 2.515664 2.927520 3.889322 4.846038 5.245738 5.783638 5.513053 7.067375 0.000000 8.315432 8.774925 7.303615 8.972320 3.816127 6.579190 6.775731 8.468184 5.912162 4.454964 2.519254 6.649649 1.530558 7.317626 6.345443 7.663937 6.319942 0.000000 8.749399 6.314721 4.656694 4.532466 4.196215 1.379989 2.819237 1.308542 2.487704 3.797034 5.452155 4.216476 6.607298 5.134308 5.010300 6.478183 2.222169 7.921046 0.000000 5.221533 1.351628 1.360965 1.358885 5.522654 4.603931 2.877058 6.177555 3.644887 4.204274 6.515978 2.516408 6.635351 1.502423 3.792230 2.502705 5.715211 8.004612 5.020090 0.000000 2.731353 4.969048 4.959185 4.987499 4.870600 5.727568 3.706575 7.635319 4.417643 4.450571 5.758528 2.427391 5.363184 2.789146 1.389377 2.421632 6.843704 6.740238 6.375570 4.291401 0.000000 1.763212 4.099185 4.620203 4.615654 5.747987 6.362122 4.190542 8.280280 5.010181 5.043099 6.570152 2.788814 6.068403 2.398675 2.397835 1.387778 7.510020 7.388558 6.990484 3.774034 1.390564 0.000000 10.305814 7.771923 5.791438 6.258735 4.305640 2.195204 4.461624 1.391738 3.571925 4.246120 5.138491 5.805640 6.549844 6.730175 6.509040 8.068046 1.359213 7.571513 2.151601 6.535928 7.880075 8.556338 0.000000 5.671751 4.798111 3.288564 4.654326 2.088886 3.381271 2.628399 5.606867 2.134934 1.091031 2.814461 2.481195 2.899178 3.156030 2.826950 3.938040 3.994289 4.347789 4.607876 3.791976 3.678299 4.145325 5.292989 0.000000 7.364809 5.454871 3.449309 5.062029 2.085247 2.707204 3.191216 4.736165 2.136073 1.097817 2.569148 3.710182 3.295061 4.328885 4.357168 5.358095 2.777357 4.467834 4.051979 4.423157 5.379878 5.801416 4.103706 1.770341 0.000000 8.567745 7.600491 5.694661 7.296902 2.076094 4.152022 5.035627 5.862135 3.883854 2.601451 1.098259 5.448779 2.171570 6.258706 5.609045 7.079836 3.632880 2.790573 5.484164 6.610018 6.510139 7.181187 4.863713 3.153486 2.289977 0.000000 8.647468 8.539898 6.774660 8.059472 2.017559 4.605350 5.389133 6.184365 4.350042 3.280527 1.092427 5.736888 2.161897 6.797688 5.504675 7.523480 4.208628 2.749676 5.803305 7.449524 6.374393 7.324896 5.302296 3.778670 3.519326 1.774775 0.000000 6.561207 6.622286 5.243977 6.904305 2.772334 5.225797 4.956770 7.349181 4.266944 2.800735 2.157396 4.684740 1.094475 5.207876 4.572291 5.581128 5.329332 2.160534 6.572580 5.876050 4.992864 5.474719 6.681439 2.364436 2.927013 2.503340 3.065278 0.000000 6.618735 7.624605 6.344082 7.640383 2.681848 5.536899 5.247705 7.556502 4.633189 3.386202 2.142389 4.948279 1.095127 5.780173 4.375765 6.074602 5.693703 2.168462 6.782660 6.744855 4.754256 5.604975 6.963860 3.092606 3.921399 3.063071 2.501959 1.762728 0.000000 4.878714 5.757472 4.979122 5.051217 3.357059 4.139253 2.646182 5.925640 3.062579 3.316022 4.509935 2.144074 4.629167 3.392241 1.082903 3.872400 5.190001 6.105977 4.763566 4.657736 2.147465 3.382630 6.137260 3.040991 4.400424 5.326946 4.925850 4.595008 4.056192 0.000000 2.860658 2.350026 3.712618 3.662023 6.694445 6.717489 4.594386 8.518970 5.458867 5.608123 7.501996 3.414579 7.091084 2.153148 3.870466 1.080986 7.856871 8.365536 7.262304 2.706802 3.400051 2.148495 8.838913 4.752006 6.053440 7.841707 8.421889 6.263815 6.920688 4.953359 0.000000 9.270145 7.192903 5.079709 6.219947 2.627011 2.174231 4.087352 3.317477 2.842914 2.664069 3.113335 5.124561 4.501123 6.025004 5.697555 7.221834 1.075187 5.431355 3.250337 6.018277 6.947543 7.610011 2.223362 3.731833 2.290988 2.672433 3.463014 4.628842 5.091795 5.380876 7.998229 0.000000 8.065254 8.968115 7.703961 9.387466 4.640680 7.416551 7.346369 9.394724 6.609164 5.144621 3.474416 7.025770 2.176110 7.565280 6.630505 7.719323 7.271957 1.093036 8.762130 8.321014 6.805022 7.353498 8.556313 4.827024 5.203000 3.790513 3.757067 2.499612 2.514842 6.488289 8.349585 6.413761 0.000000 9.004812 9.654232 8.127007 9.688959 4.100655 6.916813 7.287318 8.659411 6.382033 5.014995 2.780087 7.247570 2.179028 8.055138 6.833879 8.437232 6.562789 1.094626 8.204007 8.801542 7.277432 8.069904 7.726643 5.046952 5.106573 3.158293 2.559999 3.077014 2.525318 6.433328 9.206531 5.681515 1.768302 0.000000 8.965229 8.877006 7.290842 9.109855 4.150410 6.656190 7.070659 8.463188 6.109652 4.629107 2.782286 7.063439 2.179165 7.648848 6.957328 8.086229 6.233262 1.094635 8.016682 8.146638 7.434690 7.979444 7.456400 4.629302 4.376468 2.604926 3.104813 2.521912 3.083096 6.781576 8.720958 5.254214 1.767431 1.769008 0.000000 8.324329 5.954603 4.605727 3.996038 4.767266 2.152761 2.613381 2.130738 2.790353 4.265887 6.122477 3.916218 7.138954 4.765902 4.726160 6.070638 3.250034 8.537908 1.076505 4.681056 6.034558 6.593297 3.203101 4.891527 4.667583 6.266605 6.512071 7.039580 7.195387 4.565216 6.835809 4.232930 9.305860 8.855903 8.716323 0.000000 2.875177 6.022216 6.010743 6.043658 5.272583 6.446803 4.576978 8.320807 5.186923 5.112023 6.047718 3.406630 5.536668 3.871614 2.147931 3.402043 7.498362 6.814805 7.099223 5.373833 1.082471 2.153844 8.533264 4.369909 6.089590 6.913829 6.530443 5.314617 4.751973 2.476219 4.293380 7.556480 6.798859 7.245389 7.627482 6.778228 0.000000 11.341531 8.733486 6.711637 7.252310 5.046446 3.250133 5.531603 2.162354 4.595967 5.111712 5.676497 6.863331 7.145827 7.774551 7.540851 9.110486 2.191529 8.012768 3.174837 7.531641 8.907468 9.598885 1.078182 6.183571 4.850490 5.286379 5.721382 7.347049 7.629412 7.129434 9.866970 2.732778 9.042787 8.089393 7.806270 4.189181 9.533018 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2624635 0.1594866 0.1165018 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= 1036 1.00D-06 EigRej= 8.91D-07 NBFU= 1036 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= 1158 1158 1158 1158 1158 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20945131217 -1580.28502789373 -0.075576581557 -1580.28500191989 0.000025973836 -1580.28561246409 -0.000610544200 -1580.28565005169 -0.000037587597 -1580.28565317850 -0.000003126810 -1580.28565427712 -0.000001098617 -1580.28565431530 -0.000000038188 -1580.28565432201 -0.000000006703 -1580.28565432269 -0.000000000688 -1580.28565432247 0.000000000225 -1580.28565432255 -0.000000000084 -1580.28565432 12 1.574458811679e+03 -7.934820012878e+03 2.670549963486e+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. PT35773.200S Mon Dec 13 22:17:13 2021 GINC-BELVIS7 PAULAPLA 13-Dec-2021 0 Single Point triflumizole_E CONF224 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2856543 RMSD=3.631e-09 Dipole=0.1161306,2.9875251,-1.1322249 Quadrupole=-3.9432745,-2.6628717,6.6061462,13.6582528,-10.9266677,1.1271548 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -4.9444613372 1.6301384828 0.8554692497 0 -2.7139412699 -2.2995194017 -1.692596005 0 -0.6122945307 -1.7630379638 -1.7991876281 0 -1.3135095725 -3.1257937635 -0.2577152273 0 2.2876789837 1.737293455 0.1500012082 0 2.6675434348 -1.1516409637 0.4628977703 0 0.4041724045 -0.9843399871 0.8235717962 0 4.1226265131 -2.6703032413 1.1918015562 0 1.4420911352 -0.476178305 0.289920044 0 1.4976581903 0.7809546032 -0.546361931 0 2.7342779713 2.8314921433 -0.6732593812 0 -0.8376113002 -0.3316719763 0.7779471184 0 1.6163309047 3.7880879111 -1.0712779167 0 -1.8840894373 -0.8250017844 -0.0219847832 0 -1.0872588007 0.770781751 1.6032492183 0 -3.140898065 -0.222226215 -0.0023249167 0 3.8988081022 -0.8369711216 -0.1137317046 0 2.1676761588 4.99068741 -1.8409405584 0 2.8774373115 -2.2712123764 1.2419195815 0 -1.63778447 -1.9929060609 -0.9344581723 0 -2.3380533961 1.3750137728 1.6312502158 0 -3.3539310254 0.8696526786 0.8273404065 0 4.7684926446 -1.7765313899 0.3427052007 0 0.4828959006 1.1431561251 -0.7178709641 0 1.9404204278 0.5400768842 -1.5216268852 0 3.2361100077 2.4277966857 -1.5628474183 0 3.4798542134 3.3504855905 -0.0664984244 0 0.879489248 3.2630252484 -1.6871107769 0 1.1018679018 4.1221461253 -0.1640642386 0 -0.2861747888 1.1519645537 2.224250911 0 -3.9375415104 -0.5984910828 -0.6286755421 0 4.0366578146 0.0052338335 -0.7677305319 0 1.3644980572 5.6759003952 -2.1239880489 0 2.8882092551 5.5497626765 -1.2355706795 0 2.675169599 4.6736169115 -2.7575336124 0 2.0838045803 -2.7276370779 1.8082107509 0 -2.5145537338 2.2307961702 2.2701777586 0 5.818966286 -1.8676438695 0.1175845152