Gaussian 16 GINC-CIBELES2-338 PAULAPLA Optimization triflumizole_E CONF65 water EM64L-G16RevC.01 12-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-2950823/Gau-28493.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950823/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF65/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 CONF65 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 1.7292 1.3355 1.3373 1.3414 1.3964 1.418 1.3969 1.382 1.3698 1.2657 1.3894 1.297 1.3765 1.5159 1.0963 1.0936 1.5126 1.0974 1.0979 1.4002 1.3928 1.5207 1.0933 1.0928 1.3875 1.4976 1.383 1.082 1.384 1.0807 1.3529 1.0754 1.0911 1.0913 1.0896 1.0755 1.3843 1.0811 1.0778 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 114.4115 125.1736 128.2391 106.5083 122.5164 105.6513 116.5532 117.3315 126.1137 113.8969 111.5948 107.3845 108.2106 108.4837 107.0095 108.7176 110.9288 110.0234 109.2675 110.7068 107.1952 120.5589 120.5632 118.6689 111.3762 109.0713 109.5867 109.8302 109.8183 107.0563 120.4406 119.5185 120.0334 121.106 119.4735 119.4133 119.5909 120.8926 119.5165 105.4091 122.3381 132.2406 111.5216 111.5491 110.9537 107.6536 107.5086 107.4498 111.7138 123.3227 124.9369 106.7868 106.6205 112.2232 106.8121 112.3323 111.6867 119.3196 119.8003 120.88 119.3813 119.7492 120.8683 110.7155 121.725 127.5579 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -68.1018 54.7858 171.7606 176.5862 56.4144 -62.026 -14.0693 166.3655 162.2544 -17.3108 177.2409 -3.8838 0.2518 179.1271 -176.8585 1.3491 0.0079 178.2154 -178.5309 0.9909 -114.0422 71.2814 -0.2599 -178.4329 0.4288 -179.1429 -37.641 -162.3591 81.8761 142.8404 18.1224 -97.6425 179.6014 -59.0146 57.8845 -59.2024 62.1817 179.0808 58.6328 -179.9831 -63.084 -175.7005 5.2959 -0.9247 -179.9282 175.335 -3.6831 0.5593 -178.4587 -60.8409 59.5712 179.3371 178.2182 -61.3697 58.3962 60.7414 -178.8465 -59.0806 0.784 -179.2531 179.7824 -0.2547 178.8326 -60.8282 59.163 -0.175 120.1641 -119.8446 -0.0534 -179.9367 178.9653 -0.918 179.3337 -0.2652 -0.6296 179.7715 -0.4212 179.1192 -179.1376 0.4028 -179.6972 -0.0998 0.1848 179.7823 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2154.3048822684 38 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 604 RedAO= T EigKep= 1.54D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 8.02D-07 NBFU= 602 Berny optimization. local minimum Step number 20 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00208 0.00452 0.00497 0.00645 0.00801 0.01140 0.01542 0.01751 0.01819 0.01914 0.02196 0.02252 0.02271 0.02279 0.02281 0.02294 0.02304 0.02388 0.02452 0.02481 0.02539 0.03815 0.04062 0.04749 0.05001 0.05473 0.05517 0.05587 0.05609 0.05793 0.07231 0.07402 0.08180 0.08604 0.10842 0.11306 0.11865 0.12211 0.12289 0.13772 0.14490 0.15686 0.15927 0.15951 0.16000 0.16002 0.16012 0.16043 0.16101 0.16140 0.21493 0.21958 0.22348 0.22506 0.23175 0.23464 0.23674 0.24256 0.24547 0.24747 0.24965 0.24986 0.25171 0.25724 0.25997 0.26999 0.29788 0.30115 0.30707 0.31221 0.32184 0.33844 0.33894 0.33973 0.34295 0.34433 0.34481 0.34580 0.34676 0.34822 0.35452 0.35765 0.35865 0.36020 0.36234 0.36501 0.36613 0.38426 0.39362 0.41267 0.43349 0.44273 0.45297 0.45751 0.46347 0.47305 0.47507 0.48197 0.49198 0.49898 0.50629 0.52214 0.53862 0.55816 0.57997 0.58275 0.65847 0.84386 -3.68704357e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.33108 2.55671 2.56850 2.56734 2.67957 2.72404 2.66536 2.63410 2.60678 2.40623 2.64589 2.47432 2.63066 2.87778 2.06491 2.06444 2.86626 2.07188 2.07429 2.66169 2.64632 2.89203 2.06915 2.06905 2.63324 2.84102 2.62553 2.04694 2.62339 2.04259 2.56874 2.03245 2.06832 2.06827 2.06533 2.03362 2.62697 2.04560 2.03776 1.97817 2.20214 2.22208 1.85894 2.14526 1.84163 2.03950 2.02066 2.22268 1.96958 1.93262 1.86956 1.89723 1.90244 1.89063 1.89647 1.91398 1.90374 1.92689 1.93835 1.88428 2.09452 2.11816 2.06665 1.94418 1.89906 1.90204 1.92170 1.92301 1.87220 2.10780 2.09263 2.08272 2.11470 2.07567 2.09281 2.08050 2.10163 2.10105 1.84283 2.12519 2.31504 1.94001 1.93974 1.93553 1.88171 1.88221 1.88221 1.94973 2.14020 2.19314 1.85352 1.85535 1.96531 1.85337 1.96334 1.96416 2.07973 2.09781 2.10564 2.07960 2.08688 2.11671 1.93161 2.12149 2.23008 -1.17761 0.95361 3.01179 -3.05457 1.12100 -0.93916 -0.24685 2.86874 2.88614 -0.28145 3.13514 -0.02159 0.00068 3.12714 -3.12956 -0.00359 0.00478 3.13076 -3.13510 0.03594 -2.09453 1.14287 -0.00801 -3.13341 0.00847 -3.12777 -0.86431 -3.01531 1.21045 2.24810 0.09710 -1.96032 -3.12872 -1.00703 1.02915 -1.02908 1.09260 3.12878 1.06045 -3.10106 -1.06487 -3.07593 0.07567 -0.02735 3.12425 3.06666 -0.07041 0.01940 -3.11767 -1.04630 1.04961 -3.14003 3.12841 -1.05886 1.03469 1.06681 -3.12047 -1.02692 0.01809 -3.12477 -3.13345 0.00687 3.08303 -1.10641 0.98632 -0.04870 2.04505 -2.14541 -0.00230 3.13642 3.13473 -0.00974 3.13819 -0.00034 -0.00213 -3.14067 -0.00558 3.13024 -3.12969 0.00614 3.13713 -0.00753 -0.00158 3.13695 -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 0.00001 -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 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 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0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00003 0.00003 0.00003 -0.00030 -0.00031 -0.00031 0.00008 0.00007 -0.00003 -0.00005 -0.00001 -0.00007 0.00009 0.00002 0.00005 0.00006 -0.00005 -0.00003 0.00003 0.00005 0.00004 0.00006 -0.00001 -0.00003 0.00007 0.00001 0.00003 0.00004 0.00002 0.00001 0.00002 0.00000 -0.00007 -0.00006 -0.00007 -0.00005 -0.00004 -0.00005 -0.00004 -0.00004 -0.00004 0.00001 -0.00006 -0.00001 -0.00008 0.00001 -0.00001 0.00002 0.00000 -0.00005 -0.00006 -0.00006 -0.00005 -0.00005 -0.00006 -0.00005 -0.00006 -0.00006 -0.00002 -0.00000 0.00005 0.00007 0.00014 0.00013 0.00014 0.00007 0.00006 0.00007 -0.00002 -0.00003 0.00000 -0.00001 0.00004 0.00002 0.00003 0.00001 -0.00010 -0.00004 -0.00002 0.00004 -0.00002 -0.00001 -0.00002 0.00000 3.33109 2.55672 2.56853 2.56734 2.67958 2.72404 2.66535 2.63410 2.60678 2.40624 2.64590 2.47432 2.63067 2.87781 2.06490 2.06443 2.86626 2.07188 2.07429 2.66168 2.64633 2.89203 2.06915 2.06904 2.63323 2.84101 2.62552 2.04694 2.62338 2.04259 2.56873 2.03245 2.06832 2.06826 2.06533 2.03361 2.62697 2.04560 2.03776 1.97817 2.20215 2.22207 1.85894 2.14525 1.84163 2.03948 2.02067 2.22269 1.96960 1.93260 1.86954 1.89723 1.90243 1.89065 1.89646 1.91400 1.90372 1.92689 1.93836 1.88428 2.09454 2.11815 2.06663 1.94419 1.89905 1.90204 1.92171 1.92301 1.87220 2.10781 2.09263 2.08270 2.11470 2.07567 2.09281 2.08050 2.10162 2.10107 1.84283 2.12519 2.31503 1.94001 1.93973 1.93553 1.88171 1.88221 1.88221 1.94973 2.14019 2.19314 1.85352 1.85535 1.96530 1.85337 1.96334 1.96417 2.07973 2.09782 2.10563 2.07959 2.08688 2.11671 1.93161 2.12149 2.23008 -1.17759 0.95363 3.01183 -3.05487 1.12069 -0.93947 -0.24677 2.86881 2.88611 -0.28150 3.13513 -0.02166 0.00077 3.12716 -3.12952 -0.00353 0.00473 3.13072 -3.13507 0.03599 -2.09449 1.14293 -0.00802 -3.13343 0.00854 -3.12776 -0.86429 -3.01527 1.21047 2.24811 0.09713 -1.96032 -3.12879 -1.00710 1.02908 -1.02913 1.09256 3.12873 1.06041 -3.10109 -1.06492 -3.07592 0.07561 -0.02735 3.12417 3.06667 -0.07042 0.01942 -3.11767 -1.04636 1.04955 -3.14009 3.12836 -1.05892 1.03463 1.06675 -3.12053 -1.02698 0.01807 -3.12478 -3.13340 0.00694 3.08317 -1.10628 0.98645 -0.04863 2.04510 -2.14535 -0.00231 3.13640 3.13473 -0.00974 3.13823 -0.00032 -0.00211 -3.14066 -0.00568 3.13021 -3.12971 0.00618 3.13711 -0.00754 -0.00159 3.13695 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000866 0.000207 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.765235e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7627 1.353 1.3592 1.3586 1.418 1.4415 1.4104 1.3939 1.3794 1.2733 1.4001 1.3094 1.3921 1.5229 1.0927 1.0925 1.5168 1.0964 1.0977 1.4085 1.4004 1.5304 1.0949 1.0949 1.3934 1.5034 1.3894 1.0832 1.3882 1.0809 1.3593 1.0755 1.0945 1.0945 1.0929 1.0761 1.3901 1.0825 1.0783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 113.3409 126.1731 127.316 106.5095 122.9145 105.5177 116.855 115.7752 127.3502 112.8488 110.731 107.1177 108.7033 109.0017 108.325 108.6598 109.6628 109.0761 110.4026 111.0593 107.9611 120.007 121.3618 118.4101 111.3933 108.8082 108.9789 110.1055 110.1804 107.2692 120.7678 119.8987 119.3311 121.1633 118.9271 119.9091 119.204 120.4145 120.3815 105.5863 121.7646 132.6418 111.1542 111.1387 110.8978 107.8139 107.8424 107.8425 111.7113 122.6245 125.6574 106.1988 106.3036 112.6039 106.19 112.4911 112.538 119.16 120.1957 120.6441 119.152 119.5692 121.2785 110.6729 121.5523 127.774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -67.4721 54.6376 172.563 -175.014 64.2284 -53.8098 -14.1433 164.3669 165.3636 -16.1261 179.63 -1.2369 0.039 179.172 -179.3108 -0.2058 0.2741 179.3791 -179.6282 2.0595 -120.0079 65.4818 -0.4587 -179.531 0.4853 -179.2082 -49.5215 -172.7644 69.3539 128.8065 5.5637 -112.318 -179.2623 -57.6988 58.9659 -58.962 62.6014 179.2661 60.759 -177.6775 -61.0128 -176.2379 4.3354 -1.5669 179.0063 175.7067 -4.0341 1.1113 -178.6295 -59.9488 60.138 -179.9105 179.2449 -60.6682 59.2832 61.1235 -178.7897 -58.8382 1.0363 -179.0364 -179.5337 0.3936 176.6448 -63.3924 56.5118 -2.7902 117.1726 -122.9232 -0.1316 179.7039 179.6067 -0.5579 179.8051 -0.0196 -0.1222 -179.947 -0.3198 179.3498 -179.3178 0.3518 179.7445 -0.4315 -0.0903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0412255817 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 5.150791 0.000000 6.044160 2.145560 0.000000 6.040011 2.146573 2.150702 0.000000 7.752769 6.143397 5.606686 4.151998 0.000000 8.050541 5.849949 4.373065 4.042874 2.841666 0.000000 5.896250 4.171597 2.875906 2.923240 3.570804 2.265855 0.000000 10.234702 7.834412 6.231072 5.949330 4.051858 2.207474 4.437554 0.000000 6.709594 4.980785 3.823727 3.287260 2.441847 1.396942 1.265665 3.558510 0.000000 6.627824 5.529401 4.890781 3.773683 1.396372 2.488735 2.482201 4.248117 1.515863 0.000000 7.893382 5.490364 5.198957 3.425881 1.418043 3.350638 3.897643 4.565115 2.999174 2.365886 0.000000 4.509589 3.643563 2.968539 2.946385 4.138672 3.579819 1.389424 5.772311 2.328731 2.906528 4.412052 0.000000 9.320281 6.719019 6.461301 4.662465 2.382331 4.317995 5.307982 4.890097 4.317068 3.668666 1.512616 5.916265 0.000000 3.984197 2.353579 2.356544 2.350990 4.887992 4.547227 2.422702 6.735090 3.373311 3.867565 4.780851 1.400243 6.255418 0.000000 3.981432 4.755422 4.270659 4.250617 4.635177 4.344148 2.416312 6.430052 3.077857 3.267639 5.208964 1.392831 6.693105 2.402490 0.000000 2.693307 2.697420 3.428928 3.422154 5.889053 5.856368 3.689296 8.059440 4.602009 4.843514 5.797032 2.419608 7.255015 1.387503 2.771609 0.000000 8.646933 5.917781 4.105713 4.316861 4.118876 1.382024 2.772725 2.245542 2.466923 3.793818 4.346478 4.155546 5.198002 4.940826 5.074680 6.304861 0.000000 9.815327 6.624165 6.623334 4.737201 3.738036 5.327343 6.116823 5.899300 5.322935 4.867276 2.505461 6.651238 1.520693 6.696264 7.590569 7.643263 5.960097 0.000000 9.160280 7.110352 5.706364 5.177435 2.857410 1.369781 3.557905 1.296958 2.489267 2.975328 3.577239 4.791533 4.137283 5.815589 5.372889 7.083644 2.205026 5.316346 0.000000 5.188280 1.335475 1.337292 1.341438 5.069651 4.549895 2.848895 6.584876 3.675290 4.362765 4.590515 2.504011 5.923395 1.497641 3.775290 2.499634 4.673113 6.075458 5.835627 0.000000 2.698471 4.940136 4.945286 4.929259 5.683710 5.698585 3.684411 7.803774 4.389872 4.381485 6.158952 2.417193 7.639627 2.779442 1.382960 2.407805 6.407771 8.442651 6.723236 4.277069 0.000000 1.729193 4.081405 4.595418 4.584474 6.227908 6.329179 4.167526 8.517113 5.001855 5.048906 6.406571 2.780408 7.882699 2.395236 2.388221 1.384007 6.922328 8.457166 7.464222 3.769020 1.384255 0.000000 9.952624 7.181712 5.375514 5.492109 4.665586 2.175743 4.058715 1.376497 3.530330 4.624482 4.948582 5.448076 5.469063 6.277420 6.272273 7.641607 1.352875 6.255744 2.130753 5.968617 7.634387 8.224906 0.000000 5.696367 4.940356 4.692170 3.420805 2.068441 3.367021 2.624696 5.282337 2.130328 1.096268 2.623161 2.506190 4.033936 3.243160 2.799819 4.019113 4.548626 5.045963 4.033617 3.907467 3.675302 4.193225 5.528279 0.000000 6.840776 6.429680 5.718721 4.798816 2.014513 2.919208 3.034411 4.409174 2.131865 1.093574 3.279661 3.385045 4.395183 4.536771 3.323886 5.388283 4.258877 5.726815 3.130709 5.245993 4.416583 5.330001 4.953409 1.760428 0.000000 7.870813 4.871821 4.344208 2.730277 2.080135 2.849216 3.396524 4.167327 2.660655 2.631350 1.097428 4.089192 2.141932 4.368656 5.113078 5.530957 3.580391 2.734303 3.336824 3.926103 6.139231 6.307393 4.272300 2.940881 3.650768 0.000000 7.216458 5.018848 5.151673 3.159863 2.069395 4.128184 4.112494 5.586165 3.449934 2.659390 1.097903 4.281472 2.160510 4.419786 5.031170 5.242284 5.115143 2.752000 4.540169 4.294325 5.772966 5.856749 5.876420 2.443539 3.590602 1.766953 0.000000 10.007803 7.303524 6.742213 5.178940 2.616825 4.021189 5.449435 4.117747 4.363341 3.916668 2.136367 6.272254 1.093315 6.756764 7.055398 7.868748 4.802341 2.153105 3.563173 6.400482 8.129316 8.484992 4.819275 4.529882 4.529613 2.474582 3.056728 0.000000 9.533538 7.426935 7.309807 5.438262 2.615567 5.017344 5.942404 5.543918 4.900815 3.952328 2.142547 6.424411 1.092804 6.816744 7.022622 7.697952 6.040687 2.152573 4.708205 6.656451 7.885347 8.185940 6.284980 4.246409 4.496413 3.047722 2.509471 1.757965 0.000000 4.832122 5.726633 4.993231 4.978920 4.544406 4.133157 2.644860 6.031947 3.022100 3.155774 5.379705 2.143306 6.791328 3.384491 1.082019 3.853514 4.948914 7.855400 4.981175 4.644565 2.133803 3.367394 6.010180 2.976985 2.879665 5.358642 5.366908 7.029924 7.060245 0.000000 2.822240 2.354777 3.677466 3.675023 6.638839 6.679686 4.570965 8.861450 5.477467 5.715531 6.356135 3.404126 7.745304 2.152363 3.852142 1.080654 7.039724 7.940818 7.925065 2.717126 3.380830 2.134716 8.378935 4.857039 6.344211 6.051829 5.706967 8.424800 8.210116 4.934024 0.000000 8.210639 5.239840 3.263358 3.932327 4.738892 2.157909 2.584694 3.302882 2.772690 4.240693 4.801391 3.856614 5.783854 4.444993 4.901640 5.795672 1.075423 6.377227 3.231548 4.053692 6.150307 6.517271 2.223268 4.791285 4.798018 3.914614 5.408917 5.524756 6.678148 4.946717 6.455024 0.000000 9.346662 6.298666 6.647802 4.609746 4.075726 5.898723 6.320971 6.754000 5.649329 5.073762 2.780912 6.634284 2.172682 6.512151 7.538769 7.299895 6.590432 1.091147 6.046857 5.918936 8.234895 8.117808 7.051436 5.016752 5.964921 3.113777 2.576721 3.070470 2.513589 7.913688 7.496851 6.899026 0.000000 9.822580 6.141695 6.006852 4.289603 4.073829 5.072338 5.851754 5.639037 5.183233 5.041486 2.771467 6.478879 2.173106 6.440045 7.562398 7.470987 5.470448 1.091258 5.201537 5.618731 8.461925 8.411567 5.777697 5.253724 5.986700 2.546942 3.107164 2.518469 3.070343 7.880660 7.722174 5.781004 1.761717 0.000000 10.868835 7.664861 7.646895 5.803676 4.540015 6.136987 7.123421 6.395776 6.264926 5.774801 3.456278 7.709446 2.164469 7.784407 8.622448 8.728704 6.730110 1.089630 5.941085 7.144278 9.488392 9.527857 6.850440 6.020749 6.553270 3.731164 3.757281 2.490069 2.493922 8.835512 9.014056 7.217003 1.758773 1.758201 0.000000 9.233016 7.591986 6.400833 5.611354 2.420299 2.156737 4.039055 2.106257 2.832290 2.750423 3.426695 5.093128 3.860578 6.168412 5.487198 7.340221 3.237556 5.224759 1.075472 6.337018 6.776741 7.594197 3.176173 3.840754 2.678868 3.525773 4.365905 3.317953 4.196414 5.011925 8.212247 4.220520 5.920420 5.332052 5.788452 0.000000 2.855345 5.994586 5.996725 5.981253 6.303503 6.416981 4.550723 8.427841 5.145490 4.999963 6.925883 3.392448 8.367683 3.860549 2.137186 3.390452 7.185761 9.260100 7.330369 5.358178 1.081136 2.149703 8.349209 4.340666 4.820056 7.006321 6.548407 8.842361 8.513031 2.451698 4.275432 6.996994 9.049961 9.354269 10.279419 7.287015 0.000000 10.799491 7.796244 5.895602 6.225437 5.702966 3.229866 4.944860 2.148629 4.549316 5.692845 5.888376 6.325467 6.299266 7.075045 7.184852 8.443257 2.183919 6.949974 3.154061 6.648480 8.532015 9.080358 1.077784 6.573855 6.025421 5.146466 6.819614 5.586029 7.155039 6.938994 9.131163 2.733426 7.789418 6.372755 7.468299 4.159129 9.257837 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3517172 0.1363205 0.1311403 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 5.179342 0.000000 6.067907 2.168847 0.000000 6.122664 2.169843 2.173214 0.000000 7.704710 6.141660 5.695656 4.176323 0.000000 8.128652 5.925596 4.495987 4.065684 2.895626 0.000000 5.952088 4.202197 2.942778 2.902889 3.534031 2.287640 0.000000 10.339655 7.900314 6.356239 5.943926 4.133934 2.225672 4.488306 0.000000 6.772837 5.083080 3.965609 3.370916 2.450855 1.410446 1.273323 3.585961 0.000000 6.726302 5.722822 5.098221 3.990567 1.417969 2.485246 2.508640 4.227561 1.522856 0.000000 7.535550 5.277855 5.171635 3.291785 1.441498 3.493260 3.748159 4.836565 2.992736 2.389189 0.000000 4.554137 3.677560 3.020346 2.967668 4.083249 3.613693 1.400146 5.832606 2.349319 2.958558 4.154571 0.000000 8.825438 6.365615 6.407661 4.415855 2.403652 4.582806 5.213040 5.386882 4.377844 3.698753 1.516757 5.665620 0.000000 4.020007 2.377878 2.381386 2.381535 4.848554 4.594081 2.432451 6.794019 3.428494 3.990132 4.502481 1.408503 5.920782 0.000000 4.021025 4.789525 4.314812 4.290279 4.569927 4.379811 2.441791 6.506996 3.077159 3.259842 4.928328 1.400375 6.420158 2.412843 0.000000 2.723697 2.706892 3.430496 3.468969 5.841241 5.909397 3.709722 8.127190 4.657403 4.965319 5.469108 2.435905 6.825701 1.393449 2.788015 0.000000 8.750613 5.942759 4.187314 4.237382 4.137415 1.393908 2.822154 2.263123 2.500628 3.808122 4.440160 4.214572 5.421813 4.980663 5.163162 6.356985 0.000000 9.082446 6.078319 6.469737 4.370495 3.770923 5.606488 5.959392 6.467217 5.367250 4.902462 2.517159 6.289157 1.530395 6.206882 7.193836 7.012989 6.208974 0.000000 9.241452 7.200017 5.845260 5.224437 2.961326 1.379450 3.587311 1.309355 2.500234 2.941975 3.848318 4.830366 4.597218 5.871711 5.409412 7.145071 2.222318 5.809385 0.000000 5.219116 1.352954 1.359191 1.358576 5.079121 4.613912 2.861147 6.644769 3.767168 4.543586 4.412752 2.520945 5.665567 1.503404 3.794977 2.500867 4.688457 5.674519 5.915488 0.000000 2.730959 4.967490 4.972649 4.982062 5.614599 5.741788 3.713350 7.885613 4.403414 4.400258 5.829796 2.430029 7.269034 2.790026 1.389368 2.421487 6.497869 7.907449 6.767557 4.293376 0.000000 1.762733 4.094976 4.601661 4.635200 6.160454 6.374877 4.189547 8.589609 5.033816 5.120336 6.050253 2.791418 7.436353 2.399292 2.396864 1.388237 6.991918 7.811130 7.514535 3.774028 1.390131 0.000000 10.065581 7.205166 5.461577 5.413948 4.706203 2.192927 4.114880 1.392087 3.564919 4.624549 5.126657 5.514361 5.829960 6.322660 6.372652 7.699300 1.359317 6.679393 2.151188 5.987760 7.737009 8.303494 0.000000 5.751335 5.275756 4.996057 3.828147 2.074021 3.387572 2.647718 5.285147 2.140160 1.092701 2.622091 2.536437 3.993643 3.430550 2.652425 4.181815 4.605458 5.021795 4.013860 4.217230 3.573467 4.226699 5.566993 0.000000 7.182758 6.709882 5.964009 5.044278 2.028787 2.822128 3.148606 4.221965 2.143804 1.092452 3.304738 3.604221 4.424614 4.803695 3.553653 5.696940 4.198591 5.762993 2.924945 5.500423 4.689338 5.634337 4.834108 1.771462 0.000000 7.571669 4.649273 4.315029 2.521372 2.084128 3.012251 3.261001 4.438699 2.680902 2.686922 1.096394 3.860681 2.159189 4.104335 4.885502 5.233170 3.685247 2.759415 3.609564 3.731739 5.870252 6.001782 4.456454 3.019868 3.685439 0.000000 6.657813 4.789979 5.064080 3.096376 2.077752 4.167621 3.819308 5.774690 3.325968 2.599128 1.097668 3.838946 2.168395 3.997130 4.517122 4.751266 5.129419 2.784207 4.705101 4.070133 5.203196 5.290955 5.982615 2.350584 3.557595 1.774596 0.000000 9.665270 6.997830 6.750861 4.926292 2.619179 4.366395 5.461805 4.723090 4.501433 3.978209 2.137834 6.147302 1.094949 6.529330 6.937197 7.561680 5.106801 2.166349 4.125124 6.200161 7.921116 8.186482 5.269440 4.526250 4.574271 2.494286 3.061356 0.000000 8.976077 7.084219 7.248434 5.236610 2.631911 5.239856 5.820722 6.004113 4.924423 3.937934 2.139981 6.142696 1.094892 6.465600 6.697476 7.240281 6.233471 2.167255 5.123381 6.405548 7.454337 7.689609 6.614160 4.127992 4.495511 3.056307 2.496768 1.763373 0.000000 4.876664 5.760324 5.042287 5.007079 4.469555 4.152423 2.665581 6.106966 2.984704 3.065306 5.132332 2.145177 6.586912 3.393099 1.083197 3.871174 5.046105 7.550373 4.997981 4.662726 2.145805 3.380881 6.123816 2.683807 3.024454 5.168857 4.879212 6.989580 6.796602 0.000000 2.858766 2.342311 3.652819 3.712480 6.592063 6.727141 4.582568 8.916069 5.535743 5.855879 6.024829 3.416353 7.272147 2.152911 3.868890 1.080892 7.070544 7.238899 7.983415 2.703742 3.399195 2.147868 8.413013 5.072105 6.658521 5.741928 5.254635 8.056831 7.717107 4.952055 0.000000 8.312053 5.231956 3.306551 3.793637 4.722259 2.162909 2.628936 3.322062 2.801647 4.263900 4.803205 3.912115 5.883612 4.469086 4.994717 5.835274 1.075528 6.477521 3.245976 4.031462 6.244009 6.583620 2.232764 4.867707 4.787158 3.920441 5.336053 5.702504 6.755636 5.054368 6.467663 0.000000 8.416582 5.676126 6.412306 4.246936 4.105939 6.096287 6.056670 7.233059 5.613664 5.066798 2.781418 6.139901 2.179226 5.894946 6.980496 6.512088 6.757474 1.094509 6.453922 5.441312 7.517848 7.290791 7.390696 4.946391 5.973551 3.119208 2.599250 3.081601 2.527671 7.446501 6.645373 6.917920 0.000000 9.155870 5.575348 5.849145 3.864136 4.099046 5.364442 5.716360 6.208086 5.248993 5.100761 2.782653 6.149903 2.179010 5.971436 7.216198 6.875154 5.734462 1.094479 5.692409 5.204501 7.987255 7.820343 6.214195 5.287517 6.034859 2.573876 3.150933 2.523450 3.082019 7.627489 7.045056 5.894719 1.768837 0.000000 10.088253 7.084775 7.501500 5.425594 4.572222 6.465239 7.001418 7.063038 6.339913 5.813407 3.469742 7.368763 2.174821 7.297683 8.245304 8.079953 7.040448 1.092927 6.504839 6.737720 8.952841 8.862870 7.361789 5.981684 6.591327 3.763729 3.784649 2.510331 2.508647 8.561906 8.273907 7.371266 1.767903 1.767880 0.000000 9.288939 7.692349 6.542313 5.696715 2.571179 2.159083 4.047468 2.124919 2.822891 2.687567 3.742228 5.109086 4.381357 6.216384 5.485401 7.390998 3.252618 5.761442 1.076145 6.426102 6.785366 7.621420 3.200216 3.769871 2.402790 3.816368 4.566441 3.939504 4.687269 4.975975 8.268222 4.230174 6.376170 5.846961 6.397458 0.000000 2.875431 6.020439 6.025247 6.037639 6.233956 6.463541 4.586891 8.521325 5.153525 4.991537 6.598204 3.408957 7.998722 3.872504 2.148250 3.402155 7.292298 8.722507 7.376193 5.375837 1.082485 2.153657 8.472244 4.168335 5.078204 6.746492 5.967079 8.648085 8.071903 2.473939 4.292630 7.110273 8.318922 8.885267 9.738570 7.289323 0.000000 10.922720 7.796065 5.962377 6.108924 5.730962 3.248223 5.007806 2.161421 4.586992 5.694105 6.054610 6.399310 6.654765 7.116960 7.303299 8.499536 2.192329 7.384761 3.174149 6.647970 8.652544 9.167933 1.078338 6.619791 5.908819 5.314108 6.926769 6.023871 7.486324 7.079485 9.156854 2.749114 8.143534 6.820706 8.004106 4.184528 9.405326 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3295945 0.1396347 0.1337073 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 622 621 621 621 622 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 2147.1106386610 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 -0.0414971158 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 2126.2948896570 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 -0.0405733853 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2142.3297821495 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 -0.0411057485 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 2146.2624428343 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 -0.0413407645 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.3426764737 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 -0.0411323367 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.3489785648 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 -0.0410727471 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.0635891463 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 -0.0409081656 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.0958491628 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 -0.0409978391 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.3326650007 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 -0.0410101590 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.3187017548 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 -0.0409967392 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.6238498669 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 -0.0410017880 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.3500031717 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 -0.0410035613 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.8073844591 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 -0.0410329598 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.4653685486 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 -0.0410029698 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.3843095630 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 -0.0410069767 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.5616177633 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 -0.0410072534 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.5423819992 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 -0.0410058845 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.4072174508 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 -0.0410067337 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.5293462926 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 -0.0410055757 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= 1.60D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.95D-07 NBFU= 602 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 617 616 616 617 617 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69531663350 -1579.89352729396 -0.198210660470 -1580.16915004579 -0.275622751822 -1580.19167250371 -0.022522457926 -1580.20380564100 -0.012133137288 -1580.20430162747 -0.000495986469 -1580.20435706618 -0.000055438710 -1580.20436358395 -0.000006517774 -1580.20436388021 -0.000000296256 -1580.20436394818 -0.000000067970 -1580.20436395260 -0.000000004425 -1580.20436395308 -0.000000000477 -1580.20436395312 -0.000000000038 -1580.20436395333 -0.000000000212 -1580.20436395324 0.000000000094 -1580.20436395 15 1.575502192621e+03 -8.024483206130e+03 2.714502816111e+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. -1.20657037e+00 3.78850841e-01 -1.29629745e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.014640866 0.004637554 0.001725338 -0.009810412 -0.004638758 0.012115559 0.005599281 -0.015369682 -0.005921578 0.014006528 0.005854401 0.007394607 0.008742097 0.007889640 -0.001727298 -0.001844070 0.001606280 0.000747287 -0.002391719 -0.008183384 -0.001652743 0.015282414 -0.000775241 -0.004277391 -0.000188753 0.005569221 -0.000555197 -0.009839612 0.001708651 -0.006535276 -0.000517268 -0.004310888 0.010490855 -0.000840539 0.000923514 -0.000340103 0.002104165 0.001136903 -0.000238899 -0.001695771 0.000225058 -0.000504417 0.000422735 0.002135094 -0.004905741 -0.003370431 -0.001364485 0.004349593 -0.003883927 -0.009669303 0.001346118 0.000799773 -0.000990662 0.003707740 0.000023570 0.016367195 -0.000408689 -0.007469760 0.010366594 -0.007921285 -0.000515068 0.002898267 -0.004283102 0.007385778 -0.002569668 -0.000489487 0.003493739 -0.012970579 -0.000305494 0.000817281 -0.000746303 0.000810495 0.001004318 -0.000421352 -0.000469191 -0.000586158 -0.000675174 -0.001690754 -0.001098549 0.000846034 -0.000787283 0.000442144 -0.000582178 -0.001667391 -0.000633805 0.001623003 -0.000807033 0.001555576 0.000084792 -0.000009352 0.000824805 -0.000994597 0.000953588 -0.000243497 0.000548328 0.000010659 -0.002050358 0.000904836 0.000847765 -0.000298948 -0.002312561 -0.000477562 0.002056411 0.000786919 0.001035170 -0.001926868 0.000322013 0.000828532 -0.001018779 0.000727315 -0.000378889 0.000304543 -0.000586798 -0.000009155 0.016367195 0.005022860 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.20780790598 -1580.20846939420 -0.000661488220 -1580.20847442787 -0.000005033673 -1580.20847687006 -0.000002442192 -1580.20847711810 -0.000000248035 -1580.20847716516 -0.000000047057 -1580.20847716914 -0.000000003988 -1580.20847716962 -0.000000000480 -1580.20847716962 0.000000000001 -1580.20847716958 0.000000000041 -1580.20847716957 0.000000000014 -1580.20847717 11 1.574847169167e+03 -8.002465272293e+03 2.703910879659e+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) PT162894.500S Sun Dec 12 15:24:03 2021 -1.41861488e+00 2.90143402e-01 -1.44784380e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2084772 3.97E-9 4.66E-6 -17.5500131,8.3415643,9.2084488,-0.0108572,10.525708,-3.8736898 C01 [X(C15H15Cl1F3N3O1)] -1.3279301 1.5470103 -0.1904309 0.000002857 -0.000001006 0.000006131 0.000000742 0.000004908 0.000008074 0.000003265 -0.000010717 -0.000002529 0.000003486 0.000003734 0.000004318 -0.000003474 0.000004132 0.000001678 0.000003162 -0.000011892 0.000007008 -0.000002444 -0.000008918 0.000003903 -0.000003017 -0.000006065 -0.000009677 0.000001689 0.000004139 -0.000003261 -0.000000639 0.000005243 -0.000008998 0.000001235 -0.000003569 -0.000008830 0.000002191 -0.000005543 0.000000841 0.000004762 0.000003050 -0.000001327 -0.000005939 0.000003739 0.000006869 -0.000006345 -0.000001894 0.000003733 0.000004267 -0.000006704 0.000006398 -0.000002873 0.000001142 -0.000010081 0.000004282 0.000005539 -0.000001547 -0.000008367 0.000001426 -0.000005517 -0.000001883 0.000014133 0.000003773 0.000000370 -0.000003309 0.000003683 -0.000004953 0.000001884 0.000000799 -0.000002394 0.000000958 0.000010354 0.000001515 -0.000001603 0.000000702 -0.000001302 -0.000003565 0.000000669 -0.000000043 0.000001448 0.000001188 0.000002555 0.000002977 -0.000003005 0.000001770 0.000002518 -0.000006068 0.000001661 0.000001950 -0.000006368 -0.000003333 -0.000003539 0.000001007 0.000002327 0.000001119 0.000006136 -0.000002332 -0.000002163 0.000001705 0.000005139 0.000004879 -0.000003926 0.000003741 0.000005374 -0.000003500 0.000004244 0.000004673 -0.000005952 -0.000001022 -0.000003129 -0.000002953 -0.000002547 -0.000002558 0.000003718 -0.000002352 -0.000002790 0.000000851 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-338 PAULAPLA Optimization triflumizole_E CONF65 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 CONF65 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/CONF65/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7627 1.353 1.3592 1.3586 1.418 1.4415 1.4104 1.3939 1.3794 1.2733 1.4001 1.3094 1.3921 1.5229 1.0927 1.0925 1.5168 1.0964 1.0977 1.4085 1.4004 1.5304 1.0949 1.0949 1.3934 1.5034 1.3894 1.0832 1.3882 1.0809 1.3593 1.0755 1.0945 1.0945 1.0929 1.0761 1.3901 1.0825 1.0783 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 113.3409 126.1731 127.316 106.5095 122.9145 105.5177 116.855 115.7752 127.3502 112.8488 110.731 107.1177 108.7033 109.0017 108.325 108.6598 109.6628 109.0761 110.4026 111.0593 107.9611 120.007 121.3618 118.4101 111.3933 108.8082 108.9789 110.1055 110.1804 107.2692 120.7678 119.8987 119.3311 121.1633 118.9271 119.9091 119.204 120.4145 120.3815 105.5863 121.7646 132.6418 111.1542 111.1387 110.8978 107.8139 107.8424 107.8425 111.7113 122.6245 125.6574 106.1988 106.3036 112.6039 106.19 112.4911 112.538 119.16 120.1957 120.6441 119.152 119.5692 121.2785 110.6729 121.5523 127.774 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -67.4721 54.6376 172.563 -175.014 64.2284 -53.8098 -14.1433 164.3669 165.3636 -16.1261 179.63 -1.2369 0.039 179.172 -179.3108 -0.2058 0.2741 179.3791 -179.6282 2.0595 -120.0079 65.4818 -0.4587 -179.531 0.4853 -179.2082 -49.5215 -172.7644 69.3539 128.8065 5.5637 -112.318 -179.2623 -57.6988 58.9659 -58.962 62.6014 179.2661 60.759 -177.6775 -61.0128 -176.2379 4.3354 -1.5669 179.0063 175.7067 -4.0341 1.1113 -178.6295 -59.9488 60.138 -179.9105 179.2449 -60.6682 59.2832 61.1235 -178.7897 -58.8382 1.0363 -179.0364 -179.5337 0.3936 176.6448 -63.3924 56.5118 -2.7902 117.1726 -122.9232 -0.1316 179.7039 179.6067 -0.5579 179.8051 -0.0196 -0.1222 -179.947 -0.3198 179.3498 -179.3178 0.3518 179.7445 -0.4315 -0.0903 179.7337 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00214 0.00224 0.00307 0.00451 0.00461 0.00574 0.00663 0.01030 0.01180 0.01351 0.01724 0.01799 0.01894 0.01984 0.02067 0.02316 0.02559 0.02636 0.02710 0.02783 0.03164 0.03605 0.03834 0.04250 0.04493 0.04523 0.04779 0.05169 0.05334 0.05895 0.05942 0.06217 0.06753 0.07817 0.09842 0.10018 0.10342 0.10546 0.10735 0.11351 0.11398 0.12037 0.12049 0.12085 0.12226 0.12522 0.13780 0.13914 0.14185 0.15486 0.15922 0.16623 0.17667 0.18174 0.18979 0.19484 0.19599 0.20736 0.21410 0.22569 0.22739 0.23351 0.23546 0.23623 0.23868 0.24534 0.25053 0.25862 0.27177 0.28886 0.28908 0.30086 0.31296 0.31700 0.31921 0.32093 0.32294 0.32553 0.32940 0.33173 0.33443 0.33680 0.33803 0.34126 0.34844 0.35080 0.35915 0.36193 0.36452 0.36949 0.37170 0.37730 0.38408 0.38982 0.39297 0.40479 0.42019 0.42734 0.43967 0.45463 0.46483 0.46666 0.47607 0.49608 0.50482 0.51618 0.57751 0.86221 Angle between quadratic step and forces= 69.20 degrees. 1 2 0.00013869 0.00000002 0.00000001 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 3.33108 2.55671 2.56850 2.56734 2.67957 2.72404 2.66536 2.63410 2.60678 2.40623 2.64589 2.47432 2.63066 2.87778 2.06491 2.06444 2.86626 2.07188 2.07429 2.66169 2.64632 2.89203 2.06915 2.06905 2.63324 2.84102 2.62553 2.04694 2.62339 2.04259 2.56874 2.03245 2.06832 2.06827 2.06533 2.03362 2.62697 2.04560 2.03776 1.97817 2.20214 2.22208 1.85894 2.14526 1.84163 2.03950 2.02066 2.22268 1.96958 1.93262 1.86956 1.89723 1.90244 1.89063 1.89647 1.91398 1.90374 1.92689 1.93835 1.88428 2.09452 2.11816 2.06665 1.94418 1.89906 1.90204 1.92170 1.92301 1.87220 2.10780 2.09263 2.08272 2.11470 2.07567 2.09281 2.08050 2.10163 2.10105 1.84283 2.12519 2.31504 1.94001 1.93974 1.93553 1.88171 1.88221 1.88221 1.94973 2.14020 2.19314 1.85352 1.85535 1.96531 1.85337 1.96334 1.96416 2.07973 2.09781 2.10564 2.07960 2.08688 2.11671 1.93161 2.12149 2.23008 -1.17761 0.95361 3.01179 -3.05457 1.12100 -0.93916 -0.24685 2.86874 2.88614 -0.28145 3.13514 -0.02159 0.00068 3.12714 -3.12956 -0.00359 0.00478 3.13076 -3.13510 0.03594 -2.09453 1.14287 -0.00801 -3.13341 0.00847 -3.12777 -0.86431 -3.01531 1.21045 2.24810 0.09710 -1.96032 -3.12872 -1.00703 1.02915 -1.02908 1.09260 3.12878 1.06045 -3.10106 -1.06487 -3.07593 0.07567 -0.02735 3.12425 3.06666 -0.07041 0.01940 -3.11767 -1.04630 1.04961 -3.14003 3.12841 -1.05886 1.03469 1.06681 -3.12047 -1.02692 0.01809 -3.12477 -3.13345 0.00687 3.08303 -1.10641 0.98632 -0.04870 2.04505 -2.14541 -0.00230 3.13642 3.13473 -0.00974 3.13819 -0.00034 -0.00213 -3.14067 -0.00558 3.13024 -3.12969 0.00614 3.13713 -0.00753 -0.00158 3.13695 -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 0.00001 -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 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00002 -0.00003 0.00005 0.00001 0.00001 -0.00003 -0.00010 -0.00004 -0.00004 0.00002 -0.00002 0.00002 -0.00001 0.00003 -0.00002 0.00000 0.00005 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00000 -0.00003 0.00001 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00002 0.00003 -0.00001 0.00003 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00002 -0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00005 -0.00003 -0.00016 -0.00017 -0.00018 0.00009 0.00004 -0.00003 -0.00008 -0.00001 -0.00007 0.00009 0.00003 0.00005 0.00011 -0.00005 0.00001 0.00000 0.00006 -0.00004 -0.00004 -0.00001 -0.00007 0.00007 0.00002 -0.00004 -0.00000 -0.00004 -0.00009 -0.00006 -0.00010 -0.00009 -0.00007 -0.00008 -0.00005 -0.00004 -0.00005 -0.00006 -0.00004 -0.00005 0.00005 0.00003 0.00005 0.00004 -0.00001 -0.00001 -0.00001 -0.00002 -0.00008 -0.00009 -0.00009 -0.00008 -0.00009 -0.00009 -0.00009 -0.00010 -0.00010 -0.00005 -0.00001 -0.00004 0.00000 -0.00005 -0.00005 -0.00005 -0.00007 -0.00006 -0.00006 -0.00002 -0.00003 -0.00002 -0.00003 0.00005 0.00001 0.00001 -0.00003 -0.00010 -0.00004 -0.00004 0.00002 -0.00002 0.00002 -0.00001 0.00003 3.33106 2.55672 2.56854 2.56733 2.67958 2.72403 2.66536 2.63409 2.60677 2.40624 2.64589 2.47433 2.63066 2.87780 2.06490 2.06442 2.86627 2.07188 2.07429 2.66169 2.64633 2.89202 2.06915 2.06904 2.63322 2.84100 2.62552 2.04695 2.62340 2.04259 2.56873 2.03246 2.06832 2.06826 2.06533 2.03362 2.62696 2.04560 2.03776 1.97819 2.20214 2.22207 1.85895 2.14529 1.84163 2.03947 2.02067 2.22270 1.96958 1.93260 1.86955 1.89722 1.90246 1.89066 1.89646 1.91401 1.90372 1.92689 1.93834 1.88428 2.09452 2.11818 2.06663 1.94419 1.89905 1.90203 1.92172 1.92301 1.87220 2.10782 2.09261 2.08271 2.11470 2.07567 2.09281 2.08050 2.10163 2.10106 1.84283 2.12520 2.31504 1.94000 1.93973 1.93553 1.88171 1.88221 1.88221 1.94972 2.14021 2.19313 1.85352 1.85534 1.96531 1.85336 1.96333 1.96417 2.07974 2.09781 2.10563 2.07959 2.08689 2.11670 1.93161 2.12149 2.23007 -1.17763 0.95356 3.01176 -3.05473 1.12083 -0.93934 -0.24676 2.86878 2.88611 -0.28153 3.13512 -0.02165 0.00077 3.12718 -3.12951 -0.00349 0.00474 3.13076 -3.13510 0.03600 -2.09458 1.14283 -0.00802 -3.13348 0.00854 -3.12776 -0.86435 -3.01531 1.21041 2.24801 0.09705 -1.96042 -3.12880 -1.00711 1.02907 -1.02913 1.09256 3.12874 1.06039 -3.10110 -1.06493 -3.07588 0.07570 -0.02730 3.12429 3.06665 -0.07042 0.01938 -3.11769 -1.04638 1.04952 -3.14012 3.12833 -1.05895 1.03460 1.06672 -3.12057 -1.02702 0.01804 -3.12479 -3.13349 0.00687 3.08298 -1.10646 0.98627 -0.04876 2.04498 -2.14548 -0.00232 3.13639 3.13471 -0.00977 3.13824 -0.00033 -0.00212 -3.14069 -0.00568 3.13021 -3.12972 0.00616 3.13712 -0.00751 -0.00158 3.13698 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000733 0.000139 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.572402e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7627 1.353 1.3592 1.3586 1.418 1.4415 1.4104 1.3939 1.3794 1.2733 1.4001 1.3094 1.3921 1.5229 1.0927 1.0925 1.5168 1.0964 1.0977 1.4085 1.4004 1.5304 1.0949 1.0949 1.3934 1.5034 1.3894 1.0832 1.3882 1.0809 1.3593 1.0755 1.0945 1.0945 1.0929 1.0761 1.3901 1.0825 1.0783 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 113.3409 126.1731 127.316 106.5095 122.9145 105.5177 116.855 115.7752 127.3502 112.8488 110.731 107.1177 108.7033 109.0017 108.325 108.6598 109.6628 109.0761 110.4026 111.0593 107.9611 120.007 121.3618 118.4101 111.3933 108.8082 108.9789 110.1055 110.1804 107.2692 120.7678 119.8987 119.3311 121.1633 118.9271 119.9091 119.204 120.4145 120.3815 105.5863 121.7646 132.6418 111.1542 111.1387 110.8978 107.8139 107.8424 107.8425 111.7113 122.6245 125.6574 106.1988 106.3036 112.6039 106.19 112.4911 112.538 119.16 120.1957 120.6441 119.152 119.5692 121.2785 110.6729 121.5523 127.774 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -67.4721 54.6376 172.563 -175.014 64.2284 -53.8098 -14.1433 164.3669 165.3636 -16.1261 179.63 -1.2369 0.039 179.172 -179.3108 -0.2058 0.2741 179.3791 -179.6282 2.0595 -120.0079 65.4818 -0.4587 -179.531 0.4853 -179.2082 -49.5215 -172.7644 69.3539 128.8065 5.5637 -112.318 -179.2623 -57.6988 58.9659 -58.962 62.6014 179.2661 60.759 -177.6775 -61.0128 -176.2379 4.3354 -1.5669 179.0063 175.7067 -4.0341 1.1113 -178.6295 -59.9488 60.138 -179.9105 179.2449 -60.6682 59.2832 61.1235 -178.7897 -58.8382 1.0363 -179.0364 -179.5337 0.3936 176.6448 -63.3924 56.5118 -2.7902 117.1726 -122.9232 -0.1316 179.7039 179.6067 -0.5579 179.8051 -0.0196 -0.1222 -179.947 -0.3198 179.3498 -179.3178 0.3518 179.7445 -0.4315 -0.0903 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2143.5293462926 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 -0.0410055757 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.179342 0.000000 6.067907 2.168847 0.000000 6.122664 2.169843 2.173214 0.000000 7.704710 6.141660 5.695656 4.176323 0.000000 8.128652 5.925596 4.495987 4.065684 2.895626 0.000000 5.952088 4.202197 2.942778 2.902889 3.534031 2.287640 0.000000 10.339655 7.900314 6.356239 5.943926 4.133934 2.225672 4.488306 0.000000 6.772837 5.083080 3.965609 3.370916 2.450855 1.410446 1.273323 3.585961 0.000000 6.726302 5.722822 5.098221 3.990567 1.417969 2.485246 2.508640 4.227561 1.522856 0.000000 7.535550 5.277855 5.171635 3.291785 1.441498 3.493260 3.748159 4.836565 2.992736 2.389189 0.000000 4.554137 3.677560 3.020346 2.967668 4.083249 3.613693 1.400146 5.832606 2.349319 2.958558 4.154571 0.000000 8.825438 6.365615 6.407661 4.415855 2.403652 4.582806 5.213040 5.386882 4.377844 3.698753 1.516757 5.665620 0.000000 4.020007 2.377878 2.381386 2.381535 4.848554 4.594081 2.432451 6.794019 3.428494 3.990132 4.502481 1.408503 5.920782 0.000000 4.021025 4.789525 4.314812 4.290279 4.569927 4.379811 2.441791 6.506996 3.077159 3.259842 4.928328 1.400375 6.420158 2.412843 0.000000 2.723697 2.706892 3.430496 3.468969 5.841241 5.909397 3.709722 8.127190 4.657403 4.965319 5.469108 2.435905 6.825701 1.393449 2.788015 0.000000 8.750613 5.942759 4.187314 4.237382 4.137415 1.393908 2.822154 2.263123 2.500628 3.808122 4.440160 4.214572 5.421813 4.980663 5.163162 6.356985 0.000000 9.082446 6.078319 6.469737 4.370495 3.770923 5.606488 5.959392 6.467217 5.367250 4.902462 2.517159 6.289157 1.530395 6.206882 7.193836 7.012989 6.208974 0.000000 9.241452 7.200017 5.845260 5.224437 2.961326 1.379450 3.587311 1.309355 2.500234 2.941975 3.848318 4.830366 4.597218 5.871711 5.409412 7.145071 2.222318 5.809385 0.000000 5.219116 1.352954 1.359191 1.358576 5.079121 4.613912 2.861147 6.644769 3.767168 4.543586 4.412752 2.520945 5.665567 1.503404 3.794977 2.500867 4.688457 5.674519 5.915488 0.000000 2.730959 4.967490 4.972649 4.982062 5.614599 5.741788 3.713350 7.885613 4.403414 4.400258 5.829796 2.430029 7.269034 2.790026 1.389368 2.421487 6.497869 7.907449 6.767557 4.293376 0.000000 1.762733 4.094976 4.601661 4.635200 6.160454 6.374877 4.189547 8.589609 5.033816 5.120336 6.050253 2.791418 7.436353 2.399292 2.396864 1.388237 6.991918 7.811130 7.514535 3.774028 1.390131 0.000000 10.065581 7.205166 5.461577 5.413948 4.706203 2.192927 4.114880 1.392087 3.564919 4.624549 5.126657 5.514361 5.829960 6.322660 6.372652 7.699300 1.359317 6.679393 2.151188 5.987760 7.737009 8.303494 0.000000 5.751335 5.275756 4.996057 3.828147 2.074021 3.387572 2.647718 5.285147 2.140160 1.092701 2.622091 2.536437 3.993643 3.430550 2.652425 4.181815 4.605458 5.021795 4.013860 4.217230 3.573467 4.226699 5.566993 0.000000 7.182758 6.709882 5.964009 5.044278 2.028787 2.822128 3.148606 4.221965 2.143804 1.092452 3.304738 3.604221 4.424614 4.803695 3.553653 5.696940 4.198591 5.762993 2.924945 5.500423 4.689338 5.634337 4.834108 1.771462 0.000000 7.571669 4.649273 4.315029 2.521372 2.084128 3.012251 3.261001 4.438699 2.680902 2.686922 1.096394 3.860681 2.159189 4.104335 4.885502 5.233170 3.685247 2.759415 3.609564 3.731739 5.870252 6.001782 4.456454 3.019868 3.685439 0.000000 6.657813 4.789979 5.064080 3.096376 2.077752 4.167621 3.819308 5.774690 3.325968 2.599128 1.097668 3.838946 2.168395 3.997130 4.517122 4.751266 5.129419 2.784207 4.705101 4.070133 5.203196 5.290955 5.982615 2.350584 3.557595 1.774596 0.000000 9.665270 6.997830 6.750861 4.926292 2.619179 4.366395 5.461805 4.723090 4.501433 3.978209 2.137834 6.147302 1.094949 6.529330 6.937197 7.561680 5.106801 2.166349 4.125124 6.200161 7.921116 8.186482 5.269440 4.526250 4.574271 2.494286 3.061356 0.000000 8.976077 7.084219 7.248434 5.236610 2.631911 5.239856 5.820722 6.004113 4.924423 3.937934 2.139981 6.142696 1.094892 6.465600 6.697476 7.240281 6.233471 2.167255 5.123381 6.405548 7.454337 7.689609 6.614160 4.127992 4.495511 3.056307 2.496768 1.763373 0.000000 4.876664 5.760324 5.042287 5.007079 4.469555 4.152423 2.665581 6.106966 2.984704 3.065306 5.132332 2.145177 6.586912 3.393099 1.083197 3.871174 5.046105 7.550373 4.997981 4.662726 2.145805 3.380881 6.123816 2.683807 3.024454 5.168857 4.879212 6.989580 6.796602 0.000000 2.858766 2.342311 3.652819 3.712480 6.592063 6.727141 4.582568 8.916069 5.535743 5.855879 6.024829 3.416353 7.272147 2.152911 3.868890 1.080892 7.070544 7.238899 7.983415 2.703742 3.399195 2.147868 8.413013 5.072105 6.658521 5.741928 5.254635 8.056831 7.717107 4.952055 0.000000 8.312053 5.231956 3.306551 3.793637 4.722259 2.162909 2.628936 3.322062 2.801647 4.263900 4.803205 3.912115 5.883612 4.469086 4.994717 5.835274 1.075528 6.477521 3.245976 4.031462 6.244009 6.583620 2.232764 4.867707 4.787158 3.920441 5.336053 5.702504 6.755636 5.054368 6.467663 0.000000 8.416582 5.676126 6.412306 4.246936 4.105939 6.096287 6.056670 7.233059 5.613664 5.066798 2.781418 6.139901 2.179226 5.894946 6.980496 6.512088 6.757474 1.094509 6.453922 5.441312 7.517848 7.290791 7.390696 4.946391 5.973551 3.119208 2.599250 3.081601 2.527671 7.446501 6.645373 6.917920 0.000000 9.155870 5.575348 5.849145 3.864136 4.099046 5.364442 5.716360 6.208086 5.248993 5.100761 2.782653 6.149903 2.179010 5.971436 7.216198 6.875154 5.734462 1.094479 5.692409 5.204501 7.987255 7.820343 6.214195 5.287517 6.034859 2.573876 3.150933 2.523450 3.082019 7.627489 7.045056 5.894719 1.768837 0.000000 10.088253 7.084775 7.501500 5.425594 4.572222 6.465239 7.001418 7.063038 6.339913 5.813407 3.469742 7.368763 2.174821 7.297683 8.245304 8.079953 7.040448 1.092927 6.504839 6.737720 8.952841 8.862870 7.361789 5.981684 6.591327 3.763729 3.784649 2.510331 2.508647 8.561906 8.273907 7.371266 1.767903 1.767880 0.000000 9.288939 7.692349 6.542313 5.696715 2.571179 2.159083 4.047468 2.124919 2.822891 2.687567 3.742228 5.109086 4.381357 6.216384 5.485401 7.390998 3.252618 5.761442 1.076145 6.426102 6.785366 7.621420 3.200216 3.769871 2.402790 3.816368 4.566441 3.939504 4.687269 4.975975 8.268222 4.230174 6.376170 5.846961 6.397458 0.000000 2.875431 6.020439 6.025247 6.037639 6.233956 6.463541 4.586891 8.521325 5.153525 4.991537 6.598204 3.408957 7.998722 3.872504 2.148250 3.402155 7.292298 8.722507 7.376193 5.375837 1.082485 2.153657 8.472244 4.168335 5.078204 6.746492 5.967079 8.648085 8.071903 2.473939 4.292630 7.110273 8.318922 8.885267 9.738570 7.289323 0.000000 10.922720 7.796065 5.962377 6.108924 5.730962 3.248223 5.007806 2.161421 4.586992 5.694105 6.054610 6.399310 6.654765 7.116960 7.303299 8.499536 2.192329 7.384761 3.174149 6.647970 8.652544 9.167933 1.078338 6.619791 5.908819 5.314108 6.926769 6.023871 7.486324 7.079485 9.156854 2.749114 8.143534 6.820706 8.004106 4.184528 9.405326 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3295945 0.1396347 0.1337073 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= 1.60D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.95D-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= 619 616 616 618 619 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20847716966 -1580.20847717 1 1.574847168456e+03 -8.002465272633e+03 2.703910880711e+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. 11759 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 790000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 3.23D+02 8.87D+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= 4.57D+01 1.08D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 5.08D-01 7.68D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 3.29D-03 6.46D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 9.57D-06 2.73D-04. 102 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.94D-08 1.10D-05. 49 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.92D-11 4.39D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 4.08D-14 2.32D-08. 1 vectors produced by pass 8 Test12= 4.57D-14 1.00D-09 XBig12= 6.46D-17 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 725 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 312.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 416.244 -34.236 239.011 12.625 11.930 282.270 416.992 -35.357 248.291 7.901 14.152 305.256 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT92827.200S Sun Dec 12 16:28:36 2021 -1.41861443e+00 2.90143340e-01 -1.44784381e+00 4.16244432e+02 -3.42357307e+01 2.39010610e+02 1.26252786e+01 1.19304777e+01 2.82269757e+02 -5.0386 -0.0025 -0.0021 -0.0015 5.6873 10.2375 19.6938 30.1676 41.3330 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 19.5242 30.0979 41.3052 44.6698 48.0632 53.2326 60.6107 70.2187 104.9255 129.6755 144.0465 147.3815 171.2699 180.8076 212.1406 240.7236 258.6408 266.3135 286.2736 314.3421 344.2055 355.8267 369.6866 416.4165 427.1064 452.1519 475.4847 491.1873 510.8782 541.3788 589.2970 613.5433 616.9192 654.8132 656.7503 666.9493 685.5975 709.5749 750.0415 768.0712 780.3222 787.2942 840.5727 856.1114 861.3438 888.9158 905.2745 908.9786 915.5522 916.6053 947.9326 984.8285 993.1239 1025.5358 1048.1019 1050.3182 1053.5838 1073.9917 1077.0440 1118.2319 1121.2019 1124.3792 1137.0390 1155.2007 1168.3624 1180.9400 1235.1470 1265.1780 1274.7004 1290.5779 1307.6984 1311.2829 1320.6045 1325.4317 1332.5976 1335.9920 1341.2016 1404.2645 1406.8066 1415.5621 1437.5033 1443.1291 1473.1555 1474.1253 1482.7531 1493.0561 1504.8831 1511.7823 1514.4416 1564.1434 1599.0780 1632.1842 1834.8743 2998.7681 3020.7459 3025.9202 3037.1727 3054.1967 3061.9219 3084.1946 3091.3834 3103.8100 3192.6745 3208.6302 3222.4062 3254.1473 3289.8932 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0.000003741 0.000005374 -0.000003499 0.000004243 0.000004672 -0.000005953 -0.000001023 -0.000003127 -0.000002953 -0.000002550 -0.000002556 0.000003716 -0.000002353 -0.000002791 0.000000851 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 12-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/CONF65/o #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 CONF65 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 2143.5293462926 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 -0.0410055757 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.179342 0.000000 6.067907 2.168847 0.000000 6.122664 2.169843 2.173214 0.000000 7.704710 6.141660 5.695656 4.176323 0.000000 8.128652 5.925596 4.495987 4.065684 2.895626 0.000000 5.952088 4.202197 2.942778 2.902889 3.534031 2.287640 0.000000 10.339655 7.900314 6.356239 5.943926 4.133934 2.225672 4.488306 0.000000 6.772837 5.083080 3.965609 3.370916 2.450855 1.410446 1.273323 3.585961 0.000000 6.726302 5.722822 5.098221 3.990567 1.417969 2.485246 2.508640 4.227561 1.522856 0.000000 7.535550 5.277855 5.171635 3.291785 1.441498 3.493260 3.748159 4.836565 2.992736 2.389189 0.000000 4.554137 3.677560 3.020346 2.967668 4.083249 3.613693 1.400146 5.832606 2.349319 2.958558 4.154571 0.000000 8.825438 6.365615 6.407661 4.415855 2.403652 4.582806 5.213040 5.386882 4.377844 3.698753 1.516757 5.665620 0.000000 4.020007 2.377878 2.381386 2.381535 4.848554 4.594081 2.432451 6.794019 3.428494 3.990132 4.502481 1.408503 5.920782 0.000000 4.021025 4.789525 4.314812 4.290279 4.569927 4.379811 2.441791 6.506996 3.077159 3.259842 4.928328 1.400375 6.420158 2.412843 0.000000 2.723697 2.706892 3.430496 3.468969 5.841241 5.909397 3.709722 8.127190 4.657403 4.965319 5.469108 2.435905 6.825701 1.393449 2.788015 0.000000 8.750613 5.942759 4.187314 4.237382 4.137415 1.393908 2.822154 2.263123 2.500628 3.808122 4.440160 4.214572 5.421813 4.980663 5.163162 6.356985 0.000000 9.082446 6.078319 6.469737 4.370495 3.770923 5.606488 5.959392 6.467217 5.367250 4.902462 2.517159 6.289157 1.530395 6.206882 7.193836 7.012989 6.208974 0.000000 9.241452 7.200017 5.845260 5.224437 2.961326 1.379450 3.587311 1.309355 2.500234 2.941975 3.848318 4.830366 4.597218 5.871711 5.409412 7.145071 2.222318 5.809385 0.000000 5.219116 1.352954 1.359191 1.358576 5.079121 4.613912 2.861147 6.644769 3.767168 4.543586 4.412752 2.520945 5.665567 1.503404 3.794977 2.500867 4.688457 5.674519 5.915488 0.000000 2.730959 4.967490 4.972649 4.982062 5.614599 5.741788 3.713350 7.885613 4.403414 4.400258 5.829796 2.430029 7.269034 2.790026 1.389368 2.421487 6.497869 7.907449 6.767557 4.293376 0.000000 1.762733 4.094976 4.601661 4.635200 6.160454 6.374877 4.189547 8.589609 5.033816 5.120336 6.050253 2.791418 7.436353 2.399292 2.396864 1.388237 6.991918 7.811130 7.514535 3.774028 1.390131 0.000000 10.065581 7.205166 5.461577 5.413948 4.706203 2.192927 4.114880 1.392087 3.564919 4.624549 5.126657 5.514361 5.829960 6.322660 6.372652 7.699300 1.359317 6.679393 2.151188 5.987760 7.737009 8.303494 0.000000 5.751335 5.275756 4.996057 3.828147 2.074021 3.387572 2.647718 5.285147 2.140160 1.092701 2.622091 2.536437 3.993643 3.430550 2.652425 4.181815 4.605458 5.021795 4.013860 4.217230 3.573467 4.226699 5.566993 0.000000 7.182758 6.709882 5.964009 5.044278 2.028787 2.822128 3.148606 4.221965 2.143804 1.092452 3.304738 3.604221 4.424614 4.803695 3.553653 5.696940 4.198591 5.762993 2.924945 5.500423 4.689338 5.634337 4.834108 1.771462 0.000000 7.571669 4.649273 4.315029 2.521372 2.084128 3.012251 3.261001 4.438699 2.680902 2.686922 1.096394 3.860681 2.159189 4.104335 4.885502 5.233170 3.685247 2.759415 3.609564 3.731739 5.870252 6.001782 4.456454 3.019868 3.685439 0.000000 6.657813 4.789979 5.064080 3.096376 2.077752 4.167621 3.819308 5.774690 3.325968 2.599128 1.097668 3.838946 2.168395 3.997130 4.517122 4.751266 5.129419 2.784207 4.705101 4.070133 5.203196 5.290955 5.982615 2.350584 3.557595 1.774596 0.000000 9.665270 6.997830 6.750861 4.926292 2.619179 4.366395 5.461805 4.723090 4.501433 3.978209 2.137834 6.147302 1.094949 6.529330 6.937197 7.561680 5.106801 2.166349 4.125124 6.200161 7.921116 8.186482 5.269440 4.526250 4.574271 2.494286 3.061356 0.000000 8.976077 7.084219 7.248434 5.236610 2.631911 5.239856 5.820722 6.004113 4.924423 3.937934 2.139981 6.142696 1.094892 6.465600 6.697476 7.240281 6.233471 2.167255 5.123381 6.405548 7.454337 7.689609 6.614160 4.127992 4.495511 3.056307 2.496768 1.763373 0.000000 4.876664 5.760324 5.042287 5.007079 4.469555 4.152423 2.665581 6.106966 2.984704 3.065306 5.132332 2.145177 6.586912 3.393099 1.083197 3.871174 5.046105 7.550373 4.997981 4.662726 2.145805 3.380881 6.123816 2.683807 3.024454 5.168857 4.879212 6.989580 6.796602 0.000000 2.858766 2.342311 3.652819 3.712480 6.592063 6.727141 4.582568 8.916069 5.535743 5.855879 6.024829 3.416353 7.272147 2.152911 3.868890 1.080892 7.070544 7.238899 7.983415 2.703742 3.399195 2.147868 8.413013 5.072105 6.658521 5.741928 5.254635 8.056831 7.717107 4.952055 0.000000 8.312053 5.231956 3.306551 3.793637 4.722259 2.162909 2.628936 3.322062 2.801647 4.263900 4.803205 3.912115 5.883612 4.469086 4.994717 5.835274 1.075528 6.477521 3.245976 4.031462 6.244009 6.583620 2.232764 4.867707 4.787158 3.920441 5.336053 5.702504 6.755636 5.054368 6.467663 0.000000 8.416582 5.676126 6.412306 4.246936 4.105939 6.096287 6.056670 7.233059 5.613664 5.066798 2.781418 6.139901 2.179226 5.894946 6.980496 6.512088 6.757474 1.094509 6.453922 5.441312 7.517848 7.290791 7.390696 4.946391 5.973551 3.119208 2.599250 3.081601 2.527671 7.446501 6.645373 6.917920 0.000000 9.155870 5.575348 5.849145 3.864136 4.099046 5.364442 5.716360 6.208086 5.248993 5.100761 2.782653 6.149903 2.179010 5.971436 7.216198 6.875154 5.734462 1.094479 5.692409 5.204501 7.987255 7.820343 6.214195 5.287517 6.034859 2.573876 3.150933 2.523450 3.082019 7.627489 7.045056 5.894719 1.768837 0.000000 10.088253 7.084775 7.501500 5.425594 4.572222 6.465239 7.001418 7.063038 6.339913 5.813407 3.469742 7.368763 2.174821 7.297683 8.245304 8.079953 7.040448 1.092927 6.504839 6.737720 8.952841 8.862870 7.361789 5.981684 6.591327 3.763729 3.784649 2.510331 2.508647 8.561906 8.273907 7.371266 1.767903 1.767880 0.000000 9.288939 7.692349 6.542313 5.696715 2.571179 2.159083 4.047468 2.124919 2.822891 2.687567 3.742228 5.109086 4.381357 6.216384 5.485401 7.390998 3.252618 5.761442 1.076145 6.426102 6.785366 7.621420 3.200216 3.769871 2.402790 3.816368 4.566441 3.939504 4.687269 4.975975 8.268222 4.230174 6.376170 5.846961 6.397458 0.000000 2.875431 6.020439 6.025247 6.037639 6.233956 6.463541 4.586891 8.521325 5.153525 4.991537 6.598204 3.408957 7.998722 3.872504 2.148250 3.402155 7.292298 8.722507 7.376193 5.375837 1.082485 2.153657 8.472244 4.168335 5.078204 6.746492 5.967079 8.648085 8.071903 2.473939 4.292630 7.110273 8.318922 8.885267 9.738570 7.289323 0.000000 10.922720 7.796065 5.962377 6.108924 5.730962 3.248223 5.007806 2.161421 4.586992 5.694105 6.054610 6.399310 6.654765 7.116960 7.303299 8.499536 2.192329 7.384761 3.174149 6.647970 8.652544 9.167933 1.078338 6.619791 5.908819 5.314108 6.926769 6.023871 7.486324 7.079485 9.156854 2.749114 8.143534 6.820706 8.004106 4.184528 9.405326 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3295945 0.1396347 0.1337073 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= 1.60D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.95D-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= 619 616 616 618 619 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20847716958 -1580.20847717 1 1.574847169181e+03 -8.002465272514e+03 2.703910879867e+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. PT929.900S Sun Dec 12 16:29:18 2021 GINC-CIBELES2-338 PAULAPLA 12-Dec-2021 0 Wavefunction triflumizole_E CONF65 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2084772 RMSD=4.228e-09 Dipole=-1.3279308,1.5470103,-0.1904307 Quadrupole=-17.5500136,8.3415645,9.2084492,-0.0108573,10.5257096,-3.8736898 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.1981923345 1.3960269687 0.0127734103 0 -1.839313263 -1.817116309 2.2973365333 0 -0.7736041106 -2.7098545954 0.6326499707 0 0.1260409447 -1.0777570094 1.750574687 0 2.488218547 1.9243827484 0.0626909434 0 2.5584924945 -0.5363865257 -1.4618823301 0 0.2993682168 -0.5919968047 -1.1061293881 0 4.6747697719 -0.8617161504 -2.0694577038 0 1.3515339087 0.1237610577 -1.150734879 0 1.4662027451 1.6162448097 -0.8706742519 0 2.2096207332 1.445541089 1.393484281 0 -0.966122262 -0.0672006641 -0.8171109079 0 3.3019912234 1.9361902165 2.3243672248 0 -1.6838301321 -0.5344021034 0.3011465098 0 -1.594102069 0.8386530284 -1.6808931801 0 -2.9756604528 -0.0804231685 0.5595577866 0 2.7679668817 -1.9144478342 -1.4549799125 0 3.0765762491 1.4463857863 3.7566337307 0 3.7536750783 0.0399121462 -1.8391083079 0 -1.0500686277 -1.5247528999 1.238043379 0 -2.8853628933 1.2889537604 -1.4354990271 0 -3.5620063225 0.8266068299 -0.3126219857 0 4.0646331796 -2.0886280717 -1.8238425345 0 0.498390918 1.9822067639 -0.5193787107 0 1.7126453489 2.1346639544 -1.8001682507 0 2.1730719924 0.3497587202 1.3911609276 0 1.2260292161 1.8163560985 1.709585146 0 4.2685940901 1.5805781311 1.9527062117 0 3.3266029199 3.0305085349 2.2988831233 0 -1.0580435704 1.1860814554 -2.5556785611 0 -3.515405856 -0.4310118 1.4279415895 0 1.9897584089 -2.6040652475 -1.1800601741 0 2.1198433828 1.8036637186 4.1502891026 0 3.0705665121 0.3529263204 3.8034894211 0 3.8669800421 1.8056735379 4.4204582489 0 3.8788163167 1.1041336935 -1.9384070292 0 -3.3540492187 1.9929831008 -2.1111103448 0 4.6036077899 -3.0171241819 -1.9249111965 Gaussian 16 12-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/CONF65/o #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 CONF65 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 2143.5293462926 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 -0.0410055757 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.179342 0.000000 6.067907 2.168847 0.000000 6.122664 2.169843 2.173214 0.000000 7.704710 6.141660 5.695656 4.176323 0.000000 8.128652 5.925596 4.495987 4.065684 2.895626 0.000000 5.952088 4.202197 2.942778 2.902889 3.534031 2.287640 0.000000 10.339655 7.900314 6.356239 5.943926 4.133934 2.225672 4.488306 0.000000 6.772837 5.083080 3.965609 3.370916 2.450855 1.410446 1.273323 3.585961 0.000000 6.726302 5.722822 5.098221 3.990567 1.417969 2.485246 2.508640 4.227561 1.522856 0.000000 7.535550 5.277855 5.171635 3.291785 1.441498 3.493260 3.748159 4.836565 2.992736 2.389189 0.000000 4.554137 3.677560 3.020346 2.967668 4.083249 3.613693 1.400146 5.832606 2.349319 2.958558 4.154571 0.000000 8.825438 6.365615 6.407661 4.415855 2.403652 4.582806 5.213040 5.386882 4.377844 3.698753 1.516757 5.665620 0.000000 4.020007 2.377878 2.381386 2.381535 4.848554 4.594081 2.432451 6.794019 3.428494 3.990132 4.502481 1.408503 5.920782 0.000000 4.021025 4.789525 4.314812 4.290279 4.569927 4.379811 2.441791 6.506996 3.077159 3.259842 4.928328 1.400375 6.420158 2.412843 0.000000 2.723697 2.706892 3.430496 3.468969 5.841241 5.909397 3.709722 8.127190 4.657403 4.965319 5.469108 2.435905 6.825701 1.393449 2.788015 0.000000 8.750613 5.942759 4.187314 4.237382 4.137415 1.393908 2.822154 2.263123 2.500628 3.808122 4.440160 4.214572 5.421813 4.980663 5.163162 6.356985 0.000000 9.082446 6.078319 6.469737 4.370495 3.770923 5.606488 5.959392 6.467217 5.367250 4.902462 2.517159 6.289157 1.530395 6.206882 7.193836 7.012989 6.208974 0.000000 9.241452 7.200017 5.845260 5.224437 2.961326 1.379450 3.587311 1.309355 2.500234 2.941975 3.848318 4.830366 4.597218 5.871711 5.409412 7.145071 2.222318 5.809385 0.000000 5.219116 1.352954 1.359191 1.358576 5.079121 4.613912 2.861147 6.644769 3.767168 4.543586 4.412752 2.520945 5.665567 1.503404 3.794977 2.500867 4.688457 5.674519 5.915488 0.000000 2.730959 4.967490 4.972649 4.982062 5.614599 5.741788 3.713350 7.885613 4.403414 4.400258 5.829796 2.430029 7.269034 2.790026 1.389368 2.421487 6.497869 7.907449 6.767557 4.293376 0.000000 1.762733 4.094976 4.601661 4.635200 6.160454 6.374877 4.189547 8.589609 5.033816 5.120336 6.050253 2.791418 7.436353 2.399292 2.396864 1.388237 6.991918 7.811130 7.514535 3.774028 1.390131 0.000000 10.065581 7.205166 5.461577 5.413948 4.706203 2.192927 4.114880 1.392087 3.564919 4.624549 5.126657 5.514361 5.829960 6.322660 6.372652 7.699300 1.359317 6.679393 2.151188 5.987760 7.737009 8.303494 0.000000 5.751335 5.275756 4.996057 3.828147 2.074021 3.387572 2.647718 5.285147 2.140160 1.092701 2.622091 2.536437 3.993643 3.430550 2.652425 4.181815 4.605458 5.021795 4.013860 4.217230 3.573467 4.226699 5.566993 0.000000 7.182758 6.709882 5.964009 5.044278 2.028787 2.822128 3.148606 4.221965 2.143804 1.092452 3.304738 3.604221 4.424614 4.803695 3.553653 5.696940 4.198591 5.762993 2.924945 5.500423 4.689338 5.634337 4.834108 1.771462 0.000000 7.571669 4.649273 4.315029 2.521372 2.084128 3.012251 3.261001 4.438699 2.680902 2.686922 1.096394 3.860681 2.159189 4.104335 4.885502 5.233170 3.685247 2.759415 3.609564 3.731739 5.870252 6.001782 4.456454 3.019868 3.685439 0.000000 6.657813 4.789979 5.064080 3.096376 2.077752 4.167621 3.819308 5.774690 3.325968 2.599128 1.097668 3.838946 2.168395 3.997130 4.517122 4.751266 5.129419 2.784207 4.705101 4.070133 5.203196 5.290955 5.982615 2.350584 3.557595 1.774596 0.000000 9.665270 6.997830 6.750861 4.926292 2.619179 4.366395 5.461805 4.723090 4.501433 3.978209 2.137834 6.147302 1.094949 6.529330 6.937197 7.561680 5.106801 2.166349 4.125124 6.200161 7.921116 8.186482 5.269440 4.526250 4.574271 2.494286 3.061356 0.000000 8.976077 7.084219 7.248434 5.236610 2.631911 5.239856 5.820722 6.004113 4.924423 3.937934 2.139981 6.142696 1.094892 6.465600 6.697476 7.240281 6.233471 2.167255 5.123381 6.405548 7.454337 7.689609 6.614160 4.127992 4.495511 3.056307 2.496768 1.763373 0.000000 4.876664 5.760324 5.042287 5.007079 4.469555 4.152423 2.665581 6.106966 2.984704 3.065306 5.132332 2.145177 6.586912 3.393099 1.083197 3.871174 5.046105 7.550373 4.997981 4.662726 2.145805 3.380881 6.123816 2.683807 3.024454 5.168857 4.879212 6.989580 6.796602 0.000000 2.858766 2.342311 3.652819 3.712480 6.592063 6.727141 4.582568 8.916069 5.535743 5.855879 6.024829 3.416353 7.272147 2.152911 3.868890 1.080892 7.070544 7.238899 7.983415 2.703742 3.399195 2.147868 8.413013 5.072105 6.658521 5.741928 5.254635 8.056831 7.717107 4.952055 0.000000 8.312053 5.231956 3.306551 3.793637 4.722259 2.162909 2.628936 3.322062 2.801647 4.263900 4.803205 3.912115 5.883612 4.469086 4.994717 5.835274 1.075528 6.477521 3.245976 4.031462 6.244009 6.583620 2.232764 4.867707 4.787158 3.920441 5.336053 5.702504 6.755636 5.054368 6.467663 0.000000 8.416582 5.676126 6.412306 4.246936 4.105939 6.096287 6.056670 7.233059 5.613664 5.066798 2.781418 6.139901 2.179226 5.894946 6.980496 6.512088 6.757474 1.094509 6.453922 5.441312 7.517848 7.290791 7.390696 4.946391 5.973551 3.119208 2.599250 3.081601 2.527671 7.446501 6.645373 6.917920 0.000000 9.155870 5.575348 5.849145 3.864136 4.099046 5.364442 5.716360 6.208086 5.248993 5.100761 2.782653 6.149903 2.179010 5.971436 7.216198 6.875154 5.734462 1.094479 5.692409 5.204501 7.987255 7.820343 6.214195 5.287517 6.034859 2.573876 3.150933 2.523450 3.082019 7.627489 7.045056 5.894719 1.768837 0.000000 10.088253 7.084775 7.501500 5.425594 4.572222 6.465239 7.001418 7.063038 6.339913 5.813407 3.469742 7.368763 2.174821 7.297683 8.245304 8.079953 7.040448 1.092927 6.504839 6.737720 8.952841 8.862870 7.361789 5.981684 6.591327 3.763729 3.784649 2.510331 2.508647 8.561906 8.273907 7.371266 1.767903 1.767880 0.000000 9.288939 7.692349 6.542313 5.696715 2.571179 2.159083 4.047468 2.124919 2.822891 2.687567 3.742228 5.109086 4.381357 6.216384 5.485401 7.390998 3.252618 5.761442 1.076145 6.426102 6.785366 7.621420 3.200216 3.769871 2.402790 3.816368 4.566441 3.939504 4.687269 4.975975 8.268222 4.230174 6.376170 5.846961 6.397458 0.000000 2.875431 6.020439 6.025247 6.037639 6.233956 6.463541 4.586891 8.521325 5.153525 4.991537 6.598204 3.408957 7.998722 3.872504 2.148250 3.402155 7.292298 8.722507 7.376193 5.375837 1.082485 2.153657 8.472244 4.168335 5.078204 6.746492 5.967079 8.648085 8.071903 2.473939 4.292630 7.110273 8.318922 8.885267 9.738570 7.289323 0.000000 10.922720 7.796065 5.962377 6.108924 5.730962 3.248223 5.007806 2.161421 4.586992 5.694105 6.054610 6.399310 6.654765 7.116960 7.303299 8.499536 2.192329 7.384761 3.174149 6.647970 8.652544 9.167933 1.078338 6.619791 5.908819 5.314108 6.926769 6.023871 7.486324 7.079485 9.156854 2.749114 8.143534 6.820706 8.004106 4.184528 9.405326 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3295945 0.1396347 0.1337073 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= 1.60D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 7.95D-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= 619 616 616 618 619 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20847716957 -1580.20847717 1 1.574847169181e+03 -8.002465272514e+03 2.703910879867e+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 3.9520 313.72 0.1844 0.000 89 90 0.67750 -1580.06324202 2 Singlet-A 4.3483 285.13 0.0288 0.000 88 90 0.69335 3 Singlet-A 4.6237 268.15 0.0221 0.000 86 90 0.19641 86 92 -0.13542 89 91 0.64138 4 Singlet-A 5.0077 247.59 0.2493 0.000 87 90 0.66555 89 90 0.10711 89 92 -0.13540 5 Singlet-A 5.1139 242.45 0.0307 0.000 88 91 0.68072 89 91 -0.12991 6 Singlet-A 5.2099 237.98 0.2227 0.000 85 90 -0.38968 89 92 0.55713 7 Singlet-A 5.3311 232.57 0.0533 0.000 84 90 0.33384 85 90 -0.32215 86 90 0.45680 89 91 -0.10614 89 92 -0.14903 8 Singlet-A 5.4264 228.48 0.0831 0.000 84 90 0.47260 84 91 0.10977 85 90 -0.10207 86 90 -0.41963 87 91 -0.12414 88 92 0.12606 89 91 0.10376 89 92 -0.11547 9 Singlet-A 5.5028 225.31 0.0594 0.000 85 90 0.10100 86 90 0.13112 88 92 0.67056 10 Singlet-A 5.5403 223.79 0.0377 0.000 84 90 0.33604 85 90 0.41554 86 90 0.13151 86 91 0.17723 87 90 0.14379 88 92 -0.11485 89 92 0.28258 PT34821.500S Sun Dec 12 16:53:35 2021 GINC-CIBELES2-338 PAULAPLA 12-Dec-2021 0 Electronic spectrum triflumizole_E CONF65 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2084772 RMSD=2.924e-09 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.1981923345 1.3960269687 0.0127734103 0 -1.839313263 -1.817116309 2.2973365333 0 -0.7736041106 -2.7098545954 0.6326499707 0 0.1260409447 -1.0777570094 1.750574687 0 2.488218547 1.9243827484 0.0626909434 0 2.5584924945 -0.5363865257 -1.4618823301 0 0.2993682168 -0.5919968047 -1.1061293881 0 4.6747697719 -0.8617161504 -2.0694577038 0 1.3515339087 0.1237610577 -1.150734879 0 1.4662027451 1.6162448097 -0.8706742519 0 2.2096207332 1.445541089 1.393484281 0 -0.966122262 -0.0672006641 -0.8171109079 0 3.3019912234 1.9361902165 2.3243672248 0 -1.6838301321 -0.5344021034 0.3011465098 0 -1.594102069 0.8386530284 -1.6808931801 0 -2.9756604528 -0.0804231685 0.5595577866 0 2.7679668817 -1.9144478342 -1.4549799125 0 3.0765762491 1.4463857863 3.7566337307 0 3.7536750783 0.0399121462 -1.8391083079 0 -1.0500686277 -1.5247528999 1.238043379 0 -2.8853628933 1.2889537604 -1.4354990271 0 -3.5620063225 0.8266068299 -0.3126219857 0 4.0646331796 -2.0886280717 -1.8238425345 0 0.498390918 1.9822067639 -0.5193787107 0 1.7126453489 2.1346639544 -1.8001682507 0 2.1730719924 0.3497587202 1.3911609276 0 1.2260292161 1.8163560985 1.709585146 0 4.2685940901 1.5805781311 1.9527062117 0 3.3266029199 3.0305085349 2.2988831233 0 -1.0580435704 1.1860814554 -2.5556785611 0 -3.515405856 -0.4310118 1.4279415895 0 1.9897584089 -2.6040652475 -1.1800601741 0 2.1198433828 1.8036637186 4.1502891026 0 3.0705665121 0.3529263204 3.8034894211 0 3.8669800421 1.8056735379 4.4204582489 0 3.8788163167 1.1041336935 -1.9384070292 0 -3.3540492187 1.9929831008 -2.1111103448 0 4.6036077899 -3.0171241819 -1.9249111965 Gaussian 16 12-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/CONF65/o #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 CONF65 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 2143.5293462926 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 -0.0410055757 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.179342 0.000000 6.067907 2.168847 0.000000 6.122664 2.169843 2.173214 0.000000 7.704710 6.141660 5.695656 4.176323 0.000000 8.128652 5.925596 4.495987 4.065684 2.895626 0.000000 5.952088 4.202197 2.942778 2.902889 3.534031 2.287640 0.000000 10.339655 7.900314 6.356239 5.943926 4.133934 2.225672 4.488306 0.000000 6.772837 5.083080 3.965609 3.370916 2.450855 1.410446 1.273323 3.585961 0.000000 6.726302 5.722822 5.098221 3.990567 1.417969 2.485246 2.508640 4.227561 1.522856 0.000000 7.535550 5.277855 5.171635 3.291785 1.441498 3.493260 3.748159 4.836565 2.992736 2.389189 0.000000 4.554137 3.677560 3.020346 2.967668 4.083249 3.613693 1.400146 5.832606 2.349319 2.958558 4.154571 0.000000 8.825438 6.365615 6.407661 4.415855 2.403652 4.582806 5.213040 5.386882 4.377844 3.698753 1.516757 5.665620 0.000000 4.020007 2.377878 2.381386 2.381535 4.848554 4.594081 2.432451 6.794019 3.428494 3.990132 4.502481 1.408503 5.920782 0.000000 4.021025 4.789525 4.314812 4.290279 4.569927 4.379811 2.441791 6.506996 3.077159 3.259842 4.928328 1.400375 6.420158 2.412843 0.000000 2.723697 2.706892 3.430496 3.468969 5.841241 5.909397 3.709722 8.127190 4.657403 4.965319 5.469108 2.435905 6.825701 1.393449 2.788015 0.000000 8.750613 5.942759 4.187314 4.237382 4.137415 1.393908 2.822154 2.263123 2.500628 3.808122 4.440160 4.214572 5.421813 4.980663 5.163162 6.356985 0.000000 9.082446 6.078319 6.469737 4.370495 3.770923 5.606488 5.959392 6.467217 5.367250 4.902462 2.517159 6.289157 1.530395 6.206882 7.193836 7.012989 6.208974 0.000000 9.241452 7.200017 5.845260 5.224437 2.961326 1.379450 3.587311 1.309355 2.500234 2.941975 3.848318 4.830366 4.597218 5.871711 5.409412 7.145071 2.222318 5.809385 0.000000 5.219116 1.352954 1.359191 1.358576 5.079121 4.613912 2.861147 6.644769 3.767168 4.543586 4.412752 2.520945 5.665567 1.503404 3.794977 2.500867 4.688457 5.674519 5.915488 0.000000 2.730959 4.967490 4.972649 4.982062 5.614599 5.741788 3.713350 7.885613 4.403414 4.400258 5.829796 2.430029 7.269034 2.790026 1.389368 2.421487 6.497869 7.907449 6.767557 4.293376 0.000000 1.762733 4.094976 4.601661 4.635200 6.160454 6.374877 4.189547 8.589609 5.033816 5.120336 6.050253 2.791418 7.436353 2.399292 2.396864 1.388237 6.991918 7.811130 7.514535 3.774028 1.390131 0.000000 10.065581 7.205166 5.461577 5.413948 4.706203 2.192927 4.114880 1.392087 3.564919 4.624549 5.126657 5.514361 5.829960 6.322660 6.372652 7.699300 1.359317 6.679393 2.151188 5.987760 7.737009 8.303494 0.000000 5.751335 5.275756 4.996057 3.828147 2.074021 3.387572 2.647718 5.285147 2.140160 1.092701 2.622091 2.536437 3.993643 3.430550 2.652425 4.181815 4.605458 5.021795 4.013860 4.217230 3.573467 4.226699 5.566993 0.000000 7.182758 6.709882 5.964009 5.044278 2.028787 2.822128 3.148606 4.221965 2.143804 1.092452 3.304738 3.604221 4.424614 4.803695 3.553653 5.696940 4.198591 5.762993 2.924945 5.500423 4.689338 5.634337 4.834108 1.771462 0.000000 7.571669 4.649273 4.315029 2.521372 2.084128 3.012251 3.261001 4.438699 2.680902 2.686922 1.096394 3.860681 2.159189 4.104335 4.885502 5.233170 3.685247 2.759415 3.609564 3.731739 5.870252 6.001782 4.456454 3.019868 3.685439 0.000000 6.657813 4.789979 5.064080 3.096376 2.077752 4.167621 3.819308 5.774690 3.325968 2.599128 1.097668 3.838946 2.168395 3.997130 4.517122 4.751266 5.129419 2.784207 4.705101 4.070133 5.203196 5.290955 5.982615 2.350584 3.557595 1.774596 0.000000 9.665270 6.997830 6.750861 4.926292 2.619179 4.366395 5.461805 4.723090 4.501433 3.978209 2.137834 6.147302 1.094949 6.529330 6.937197 7.561680 5.106801 2.166349 4.125124 6.200161 7.921116 8.186482 5.269440 4.526250 4.574271 2.494286 3.061356 0.000000 8.976077 7.084219 7.248434 5.236610 2.631911 5.239856 5.820722 6.004113 4.924423 3.937934 2.139981 6.142696 1.094892 6.465600 6.697476 7.240281 6.233471 2.167255 5.123381 6.405548 7.454337 7.689609 6.614160 4.127992 4.495511 3.056307 2.496768 1.763373 0.000000 4.876664 5.760324 5.042287 5.007079 4.469555 4.152423 2.665581 6.106966 2.984704 3.065306 5.132332 2.145177 6.586912 3.393099 1.083197 3.871174 5.046105 7.550373 4.997981 4.662726 2.145805 3.380881 6.123816 2.683807 3.024454 5.168857 4.879212 6.989580 6.796602 0.000000 2.858766 2.342311 3.652819 3.712480 6.592063 6.727141 4.582568 8.916069 5.535743 5.855879 6.024829 3.416353 7.272147 2.152911 3.868890 1.080892 7.070544 7.238899 7.983415 2.703742 3.399195 2.147868 8.413013 5.072105 6.658521 5.741928 5.254635 8.056831 7.717107 4.952055 0.000000 8.312053 5.231956 3.306551 3.793637 4.722259 2.162909 2.628936 3.322062 2.801647 4.263900 4.803205 3.912115 5.883612 4.469086 4.994717 5.835274 1.075528 6.477521 3.245976 4.031462 6.244009 6.583620 2.232764 4.867707 4.787158 3.920441 5.336053 5.702504 6.755636 5.054368 6.467663 0.000000 8.416582 5.676126 6.412306 4.246936 4.105939 6.096287 6.056670 7.233059 5.613664 5.066798 2.781418 6.139901 2.179226 5.894946 6.980496 6.512088 6.757474 1.094509 6.453922 5.441312 7.517848 7.290791 7.390696 4.946391 5.973551 3.119208 2.599250 3.081601 2.527671 7.446501 6.645373 6.917920 0.000000 9.155870 5.575348 5.849145 3.864136 4.099046 5.364442 5.716360 6.208086 5.248993 5.100761 2.782653 6.149903 2.179010 5.971436 7.216198 6.875154 5.734462 1.094479 5.692409 5.204501 7.987255 7.820343 6.214195 5.287517 6.034859 2.573876 3.150933 2.523450 3.082019 7.627489 7.045056 5.894719 1.768837 0.000000 10.088253 7.084775 7.501500 5.425594 4.572222 6.465239 7.001418 7.063038 6.339913 5.813407 3.469742 7.368763 2.174821 7.297683 8.245304 8.079953 7.040448 1.092927 6.504839 6.737720 8.952841 8.862870 7.361789 5.981684 6.591327 3.763729 3.784649 2.510331 2.508647 8.561906 8.273907 7.371266 1.767903 1.767880 0.000000 9.288939 7.692349 6.542313 5.696715 2.571179 2.159083 4.047468 2.124919 2.822891 2.687567 3.742228 5.109086 4.381357 6.216384 5.485401 7.390998 3.252618 5.761442 1.076145 6.426102 6.785366 7.621420 3.200216 3.769871 2.402790 3.816368 4.566441 3.939504 4.687269 4.975975 8.268222 4.230174 6.376170 5.846961 6.397458 0.000000 2.875431 6.020439 6.025247 6.037639 6.233956 6.463541 4.586891 8.521325 5.153525 4.991537 6.598204 3.408957 7.998722 3.872504 2.148250 3.402155 7.292298 8.722507 7.376193 5.375837 1.082485 2.153657 8.472244 4.168335 5.078204 6.746492 5.967079 8.648085 8.071903 2.473939 4.292630 7.110273 8.318922 8.885267 9.738570 7.289323 0.000000 10.922720 7.796065 5.962377 6.108924 5.730962 3.248223 5.007806 2.161421 4.586992 5.694105 6.054610 6.399310 6.654765 7.116960 7.303299 8.499536 2.192329 7.384761 3.174149 6.647970 8.652544 9.167933 1.078338 6.619791 5.908819 5.314108 6.926769 6.023871 7.486324 7.079485 9.156854 2.749114 8.143534 6.820706 8.004106 4.184528 9.405326 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3295945 0.1396347 0.1337073 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= 1.11D-06 NBF= 1040 NBsUse= 1037 1.00D-06 EigRej= 8.52D-07 NBFU= 1037 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1143 1142 1143 1143 1143 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21272391481 -1580.28825339429 -0.075529479479 -1580.28822269926 0.000030695027 -1580.28883692464 -0.000614225371 -1580.28887492085 -0.000037996212 -1580.28887841244 -0.000003491597 -1580.28887957311 -0.000001160668 -1580.28887960803 -0.000000034917 -1580.28887961517 -0.000000007145 -1580.28887961556 -0.000000000384 -1580.28887961544 0.000000000120 -1580.28887961572 -0.000000000281 -1580.28887961563 0.000000000087 -1580.28887962 13 1.574464784373e+03 -8.002656111595e+03 2.704403701309e+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. PT39762.600S Sun Dec 12 17:21:16 2021 GINC-CIBELES2-338 PAULAPLA 12-Dec-2021 0 Single Point triflumizole_E CONF65 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2888796 RMSD=1.437e-09 Dipole=-1.2196921,1.5215076,-0.1930897 Quadrupole=-17.4448408,8.3896689,9.0551719,0.3995515,10.3126431,-3.7646851 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.1981923345 1.3960269687 0.0127734103 0 -1.839313263 -1.817116309 2.2973365333 0 -0.7736041106 -2.7098545954 0.6326499707 0 0.1260409447 -1.0777570094 1.750574687 0 2.488218547 1.9243827484 0.0626909434 0 2.5584924945 -0.5363865257 -1.4618823301 0 0.2993682168 -0.5919968047 -1.1061293881 0 4.6747697719 -0.8617161504 -2.0694577038 0 1.3515339087 0.1237610577 -1.150734879 0 1.4662027451 1.6162448097 -0.8706742519 0 2.2096207332 1.445541089 1.393484281 0 -0.966122262 -0.0672006641 -0.8171109079 0 3.3019912234 1.9361902165 2.3243672248 0 -1.6838301321 -0.5344021034 0.3011465098 0 -1.594102069 0.8386530284 -1.6808931801 0 -2.9756604528 -0.0804231685 0.5595577866 0 2.7679668817 -1.9144478342 -1.4549799125 0 3.0765762491 1.4463857863 3.7566337307 0 3.7536750783 0.0399121462 -1.8391083079 0 -1.0500686277 -1.5247528999 1.238043379 0 -2.8853628933 1.2889537604 -1.4354990271 0 -3.5620063225 0.8266068299 -0.3126219857 0 4.0646331796 -2.0886280717 -1.8238425345 0 0.498390918 1.9822067639 -0.5193787107 0 1.7126453489 2.1346639544 -1.8001682507 0 2.1730719924 0.3497587202 1.3911609276 0 1.2260292161 1.8163560985 1.709585146 0 4.2685940901 1.5805781311 1.9527062117 0 3.3266029199 3.0305085349 2.2988831233 0 -1.0580435704 1.1860814554 -2.5556785611 0 -3.515405856 -0.4310118 1.4279415895 0 1.9897584089 -2.6040652475 -1.1800601741 0 2.1198433828 1.8036637186 4.1502891026 0 3.0705665121 0.3529263204 3.8034894211 0 3.8669800421 1.8056735379 4.4204582489 0 3.8788163167 1.1041336935 -1.9384070292 0 -3.3540492187 1.9929831008 -2.1111103448 0 4.6036077899 -3.0171241819 -1.9249111965