Gaussian 16 GINC-DEPAZ11 PAULAPLA Optimization triflumizole_E CONF150 water EM64L-G16RevC.01 13-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 89 89 604 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H15ClF3N3O)] C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 330.62820959999976 0 1 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2950936/Gau-29315.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2950936/" chk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF150/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 CONF150 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 1.7304 1.3444 1.3342 1.3368 1.4044 1.4189 1.3938 1.3817 1.37 1.2645 1.3917 1.2955 1.377 1.5049 1.0969 1.0949 1.5194 1.0983 1.0917 1.3995 1.392 1.5214 1.0929 1.0934 1.3882 1.4974 1.3831 1.0816 1.3831 1.0806 1.3528 1.075 1.091 1.0913 1.0896 1.0768 1.3847 1.0812 1.0779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 10 9 9 17 9 19 6 6 7 5 5 5 9 9 24 5 5 5 13 13 26 7 7 14 11 11 11 18 18 28 12 12 16 12 12 21 14 14 22 6 6 23 13 13 13 33 33 34 6 6 8 2 2 2 3 3 4 15 15 22 1 1 16 8 8 17 5 6 6 6 7 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 11 17 19 19 12 23 7 10 10 9 24 25 24 25 25 13 26 27 26 27 27 14 15 15 18 28 29 28 29 29 16 20 20 21 30 30 22 31 31 23 32 32 33 34 35 34 35 35 8 36 36 3 4 14 4 14 14 22 37 37 16 21 21 17 38 38 113.7075 126.0214 127.4713 106.4636 121.7867 105.5968 117.4713 115.969 126.5546 107.6131 112.8004 111.4115 108.6001 109.6844 106.6876 114.2718 110.0166 105.3243 109.99 109.729 107.1895 121.1878 119.8661 118.8214 110.875 110.7565 109.3884 108.928 109.8057 107.006 120.4308 119.5587 120.0071 120.9386 119.3752 119.684 119.5215 120.8392 119.6389 105.4007 122.5753 132.0233 111.4783 111.4731 110.9219 107.7044 107.6252 107.4435 111.8035 123.3914 124.8022 106.5884 106.6567 111.6626 106.9313 112.3461 112.2714 119.4018 119.857 120.7412 119.3486 119.7667 120.8847 110.7343 121.646 127.6195 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 177.5687 -62.6645 57.2973 68.3189 -55.9713 -171.1824 4.5601 -176.208 -172.7058 6.526 -177.8873 2.3766 -0.1497 -179.8859 177.6391 -1.7692 -0.0553 -179.4636 -178.3549 2.5048 -97.5212 86.5866 0.2323 179.6306 -0.3327 179.7955 61.3618 -61.0386 -177.2815 -119.4866 118.1131 1.8701 174.9827 -63.9663 53.741 -60.7129 60.338 178.0454 56.968 178.0189 -64.2737 -175.7401 4.9311 0.1941 -179.1347 175.85 -3.6004 -0.1392 -179.5896 -61.4235 58.9712 178.6573 176.4525 -63.1528 56.5333 59.5721 179.9669 -60.3471 0.0321 -179.7675 179.3578 -0.4418 58.5818 178.2783 -61.1507 -120.7498 -1.0533 119.5177 -0.1415 179.8588 179.3073 -0.6924 179.668 -0.3204 -0.5299 179.4817 0.2977 -179.8401 179.9984 -0.1394 -179.6134 0.3749 0.3863 -179.6254 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2130.5676733225 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= 1.37D-06 NBF= 604 NBsUse= 602 1.00D-06 EigRej= 9.58D-07 NBFU= 602 Berny optimization. local minimum Step number 23 out of a maximum of 199 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00340 0.00463 0.00587 0.00710 0.01030 0.01220 0.01594 0.01748 0.01884 0.02108 0.02225 0.02254 0.02262 0.02273 0.02298 0.02300 0.02304 0.02306 0.02401 0.02530 0.02574 0.03450 0.03809 0.04090 0.04960 0.05149 0.05460 0.05584 0.05599 0.05796 0.06900 0.07584 0.08335 0.10601 0.11242 0.11517 0.11808 0.12158 0.13934 0.15272 0.15754 0.15946 0.15986 0.15991 0.16001 0.16013 0.16025 0.16049 0.16100 0.20484 0.21398 0.22043 0.22337 0.22634 0.23209 0.23584 0.23777 0.24555 0.24787 0.24996 0.25007 0.25072 0.25196 0.25384 0.26360 0.28960 0.29846 0.30393 0.30847 0.31669 0.32450 0.32848 0.33734 0.34048 0.34322 0.34407 0.34588 0.34661 0.34682 0.34803 0.34979 0.35804 0.35833 0.35932 0.36205 0.36273 0.36620 0.38185 0.42361 0.43379 0.43647 0.44222 0.44552 0.46991 0.47148 0.47550 0.47796 0.48302 0.48425 0.48529 0.50729 0.52988 0.53259 0.56669 0.57561 0.63369 0.85765 -2.71700218e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.33253 2.57372 2.55286 2.56759 2.68994 2.72640 2.66060 2.63479 2.61014 2.40537 2.65524 2.47253 2.63127 2.85525 2.07138 2.06523 2.88071 2.07396 2.06452 2.65772 2.64375 2.89239 2.06835 2.06886 2.63532 2.83921 2.62538 2.04619 2.62168 2.04278 2.56797 2.03170 2.06867 2.06848 2.06553 2.03404 2.62827 2.04568 2.03769 1.97713 2.20709 2.21821 1.85786 2.11796 1.84191 2.05361 2.02482 2.20464 1.88748 1.95456 1.93141 1.89786 1.90743 1.88454 1.97329 1.90717 1.83299 1.93649 1.92427 1.88507 2.11781 2.09220 2.07050 1.93985 1.91851 1.89570 1.91436 1.92396 1.87010 2.10694 2.09142 2.08462 2.11187 2.07571 2.09560 2.07967 2.10060 2.10290 1.84313 2.12807 2.31198 1.93948 1.93959 1.93708 1.88147 1.88201 1.88172 1.94982 2.13966 2.19369 1.85584 1.85061 1.95891 1.85666 1.96797 1.96511 2.08081 2.09689 2.10548 2.07978 2.08684 2.11656 1.93205 2.12158 2.22956 -3.04986 -0.95901 1.14462 1.40162 -0.76428 -2.78279 0.08855 -3.06805 -3.04451 0.08208 -3.13381 0.00972 0.00068 -3.13897 3.13238 -0.01354 -0.00206 3.13521 -3.08960 0.06873 -1.75013 1.47099 0.00249 -3.13462 -0.00203 3.13825 1.13100 -0.99515 -3.04844 -2.02709 2.12995 0.07666 3.10820 -1.05226 0.98868 -1.02523 1.09750 3.13844 1.06238 -3.09808 -1.05714 -3.07122 0.09220 -0.00819 -3.12797 3.07230 -0.07333 0.00810 -3.13754 -1.03511 1.06005 -3.12927 3.12293 -1.06510 1.02877 1.06779 -3.12024 -1.02637 0.00542 -3.13071 3.12527 -0.01085 0.98494 3.08042 -1.10173 -2.13511 -0.03963 2.06140 -0.00521 3.13380 3.14047 -0.00371 -3.14138 -0.00242 -0.00526 3.13370 0.00080 -3.13938 3.14016 -0.00001 3.14125 0.00230 0.00225 -3.13669 -0.00000 -0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 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0.00001 -0.00001 -0.00003 0.00004 -0.00001 0.00003 0.00001 -0.00004 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 0.00015 0.00010 0.00012 -0.00010 -0.00011 -0.00012 0.00013 -0.00001 0.00007 -0.00006 -0.00020 -0.00012 -0.00016 -0.00007 0.00015 0.00014 0.00010 0.00009 0.00018 0.00033 -0.00058 -0.00069 0.00000 0.00001 -0.00011 0.00001 0.00002 0.00002 0.00008 -0.00013 -0.00013 -0.00007 0.00015 0.00017 0.00017 0.00016 0.00017 0.00018 0.00014 0.00015 0.00016 -0.00006 0.00006 0.00005 0.00017 0.00002 0.00003 -0.00008 -0.00007 0.00013 0.00013 0.00014 0.00010 0.00010 0.00011 0.00011 0.00010 0.00012 0.00002 0.00006 -0.00010 -0.00006 -0.00021 -0.00022 -0.00026 -0.00009 -0.00010 -0.00014 0.00005 0.00003 0.00004 0.00001 -0.00002 -0.00006 -0.00006 -0.00010 0.00017 0.00004 0.00007 -0.00006 -0.00002 0.00003 0.00001 0.00005 3.33253 2.57370 2.55288 2.56761 2.68992 2.72639 2.66059 2.63480 2.61014 2.40537 2.65524 2.47254 2.63128 2.85522 2.07137 2.06525 2.88072 2.07396 2.06452 2.65771 2.64374 2.89237 2.06834 2.06887 2.63531 2.83919 2.62539 2.04619 2.62169 2.04278 2.56796 2.03169 2.06867 2.06848 2.06553 2.03404 2.62825 2.04568 2.03769 1.97712 2.20711 2.21819 1.85786 2.11796 1.84192 2.05362 2.02485 2.20459 1.88756 1.95456 1.93143 1.89778 1.90739 1.88454 1.97333 1.90715 1.83299 1.93649 1.92424 1.88507 2.11778 2.09224 2.07050 1.93980 1.91855 1.89570 1.91438 1.92397 1.87008 2.10696 2.09138 2.08465 2.11186 2.07571 2.09560 2.07965 2.10061 2.10291 1.84315 2.12806 2.31197 1.93946 1.93960 1.93708 1.88147 1.88202 1.88173 1.94981 2.13963 2.19373 1.85584 1.85064 1.95893 1.85662 1.96796 1.96512 2.08081 2.09689 2.10549 2.07978 2.08684 2.11657 1.93203 2.12159 2.22956 -3.04971 -0.95891 1.14474 1.40152 -0.76440 -2.78290 0.08868 -3.06806 -3.04444 0.08201 -3.13401 0.00960 0.00053 -3.13904 3.13253 -0.01340 -0.00196 3.13530 -3.08942 0.06906 -1.75072 1.47030 0.00249 -3.13461 -0.00214 3.13825 1.13102 -0.99513 -3.04836 -2.02721 2.12982 0.07659 3.10835 -1.05209 0.98885 -1.02507 1.09767 3.13862 1.06252 -3.09792 -1.05697 -3.07128 0.09226 -0.00815 -3.12780 3.07232 -0.07330 0.00801 -3.13761 -1.03498 1.06017 -3.12913 3.12303 -1.06500 1.02888 1.06790 -3.12013 -1.02626 0.00544 -3.13065 3.12518 -0.01091 0.98473 3.08021 -1.10199 -2.13520 -0.03973 2.06126 -0.00516 3.13382 3.14050 -0.00370 -3.14139 -0.00248 -0.00532 3.13360 0.00096 -3.13934 3.14023 -0.00007 3.14123 0.00233 0.00226 -3.13664 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001197 0.000304 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.317822e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7635 1.362 1.3509 1.3587 1.4235 1.4427 1.4079 1.3943 1.3812 1.2729 1.4051 1.3084 1.3924 1.5109 1.0961 1.0929 1.5244 1.0975 1.0925 1.4064 1.399 1.5306 1.0945 1.0948 1.3945 1.5024 1.3893 1.0828 1.3873 1.081 1.3589 1.0751 1.0947 1.0946 1.093 1.0764 1.3908 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 38 113.2811 126.457 127.094 106.4476 121.3503 105.5336 117.6631 116.0139 126.3166 108.1445 111.9881 110.6616 108.7396 109.2875 107.976 113.0613 109.2726 105.0223 110.9529 110.2526 108.0064 121.3417 119.8745 118.6309 111.1451 109.9223 108.6156 109.6849 110.235 107.1486 120.7189 119.8294 119.44 121.001 118.9295 120.0691 119.1561 120.3557 120.4875 105.6039 121.9295 132.4665 111.124 111.1304 110.9867 107.8 107.8313 107.8144 111.7166 122.5936 125.6893 106.3319 106.0321 112.2375 106.3786 112.7563 112.5922 119.2214 120.1432 120.6352 119.1626 119.5674 121.2699 110.6981 121.5577 127.7442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -174.7438 -54.9471 65.582 80.307 -43.7901 -159.4418 5.0734 -175.7863 -174.4377 4.7026 -179.5541 0.5569 0.0392 -179.8498 179.4722 -0.7756 -0.1177 179.6345 -177.0208 3.9381 -100.2753 84.2817 0.1424 -179.6006 -0.1164 179.8082 64.8014 -57.0177 -174.663 -116.1436 122.0373 4.392 178.0865 -60.2901 56.6473 -58.7414 62.882 179.8194 60.8698 -177.5068 -60.5694 -175.9677 5.2825 -0.4695 -179.2193 176.03 -4.2015 0.464 -179.7675 -59.3073 60.7361 -179.2942 178.9308 -61.0258 58.9439 61.1801 -178.7765 -58.8068 0.3103 -179.3763 179.065 -0.6217 56.4329 176.4952 -63.1243 -122.333 -2.2707 118.1098 -0.2986 179.5533 179.9356 -0.2125 -179.9875 -0.1385 -0.3013 179.5477 0.0456 -179.8731 179.9179 -0.0008 179.9803 0.1319 0.1291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0400272737 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.046139 0.000000 5.153286 2.147420 0.000000 6.040690 2.150465 2.146112 0.000000 7.345006 4.586601 6.413804 5.818856 0.000000 8.045347 3.859430 5.717891 4.289596 2.864652 0.000000 5.898237 2.925468 4.184637 2.897200 3.370428 2.273203 0.000000 10.242703 5.557364 7.520298 6.028970 4.168140 2.207686 4.460356 0.000000 6.697544 3.019411 4.772551 3.660975 2.348573 1.393768 1.264468 3.551719 0.000000 6.608667 3.183793 5.039738 4.533867 1.404361 2.458467 2.475906 4.181930 1.504861 0.000000 7.670181 5.352059 7.113265 6.871512 1.418859 4.210129 4.625473 5.249110 3.657069 2.363833 0.000000 4.508898 2.943004 3.642922 2.969654 3.841179 3.581276 1.391716 5.786744 2.321575 2.894430 4.836935 0.000000 8.650335 5.537475 7.423074 7.319214 2.468627 4.697352 5.468466 5.305461 4.362543 3.009656 1.519404 5.787998 0.000000 3.984523 2.352783 2.353988 2.355075 4.807944 4.490991 2.431605 6.622755 3.266166 3.628359 5.630859 1.399502 6.366318 0.000000 3.983747 4.243876 4.756191 4.274833 4.026601 4.395130 2.409136 6.564428 3.166335 3.488756 4.868902 1.391994 6.076196 2.403026 0.000000 2.693202 3.430221 2.699139 3.423613 5.726682 5.811951 3.696382 7.967385 4.521996 4.653272 6.341848 2.419407 7.131277 1.388150 2.773746 0.000000 8.670605 4.607915 6.215573 4.418088 4.139835 1.381682 2.791049 2.246128 2.473186 3.782346 5.518302 4.178847 6.040519 5.077750 4.982633 6.417974 0.000000 9.327752 6.791432 8.539334 8.667658 3.788392 6.207641 6.863883 6.720896 5.818500 4.405219 2.504139 7.024116 1.521416 7.531391 7.157948 8.118521 7.544384 0.000000 9.149505 4.602294 6.640280 5.370673 2.964572 1.370033 3.572133 1.295528 2.478494 2.901682 4.071729 4.792349 4.199875 5.625195 5.558602 6.926052 2.204311 5.676205 0.000000 5.188229 1.344351 1.334171 1.336783 5.284349 4.435197 2.863070 6.329947 3.480132 3.929886 6.139042 2.503661 6.567396 1.497380 3.775213 2.499629 4.941397 7.803658 5.439709 0.000000 2.700131 4.924603 4.939996 4.946212 5.084141 5.734588 3.679387 7.914904 4.447342 4.542323 5.672227 2.414562 6.870237 2.778016 1.383067 2.407637 6.339406 7.770261 6.868188 4.275324 0.000000 1.730371 4.587187 4.082127 4.591775 5.836474 6.324026 4.168286 8.525343 4.989283 5.029505 6.354120 2.778541 7.355520 2.394206 2.389702 1.383144 6.944500 8.226198 7.454872 3.767658 1.384701 0.000000 9.979549 5.553211 7.287394 5.517218 4.738397 2.175293 4.083176 1.376967 3.530850 4.587787 6.007764 5.473650 6.308239 6.335581 6.262265 7.694979 1.352805 7.776879 2.129246 6.063945 7.630831 8.250029 0.000000 7.220191 2.926958 4.962712 4.610390 2.090328 2.732372 3.147800 4.079718 2.126250 1.096943 2.695079 3.627525 2.741227 4.055451 4.425947 5.105632 4.070499 4.162596 2.821662 3.983116 5.402375 5.686825 4.680138 0.000000 5.619026 3.023391 4.558543 4.434984 2.072130 3.373977 2.627026 5.245198 2.138558 1.094905 2.633311 2.471852 3.403293 3.021347 2.927899 3.819601 4.599328 4.582878 3.977141 3.577681 3.744142 4.119292 5.545450 1.758372 0.000000 6.845668 5.273495 6.798622 6.828432 2.070300 4.815749 4.726167 6.139121 3.973737 2.607706 1.098272 4.613652 2.157710 5.277744 4.497759 5.773384 6.124168 2.754898 4.904041 5.938413 5.066992 5.673554 6.781806 3.025897 2.396433 0.000000 8.277757 6.359487 8.104171 7.748951 2.005912 4.744991 5.288519 5.572673 4.347174 3.255722 1.091694 5.540856 2.149479 6.472131 5.375769 7.150418 5.947426 2.718340 4.527018 7.082559 6.171032 7.010208 6.340997 3.690141 3.562802 1.762575 0.000000 8.293242 4.753660 6.615619 6.680510 2.785141 4.598527 5.213993 5.344425 4.161194 2.780987 2.163328 5.476753 1.092894 5.840688 5.958950 6.607707 5.962413 2.141926 4.190513 5.868399 6.710067 7.002546 6.299786 2.194942 3.077153 2.504791 3.062064 0.000000 9.481302 5.885009 7.905213 7.560299 2.690368 4.455299 5.668253 4.616982 4.456444 3.343259 2.146428 6.226195 1.093407 6.890716 6.602113 7.799048 5.711102 2.153499 3.672981 6.972423 7.541524 8.087616 5.754244 2.993353 4.011375 3.058532 2.503244 1.757542 0.000000 4.836409 4.964259 5.725344 4.999230 3.738120 4.227774 2.629758 6.273074 3.186974 3.562571 4.638278 2.141144 5.979398 3.383569 1.081582 3.855304 4.756400 7.057105 5.334403 4.642363 2.136418 3.370047 5.966973 4.614339 3.231367 4.400604 4.947704 6.049360 6.413629 0.000000 2.823597 3.687040 2.356318 3.667689 6.592712 6.611080 4.579303 8.704754 5.363013 5.437821 7.129600 3.403498 7.777266 2.152362 3.854267 1.080622 7.203485 8.706078 7.676770 2.716136 3.381516 2.135214 8.447630 5.730154 4.596360 6.525701 7.997225 7.145013 8.471924 4.935818 0.000000 8.249988 4.685631 5.978626 4.024986 4.728885 2.159651 2.601036 3.302464 2.789247 4.259987 6.141748 3.890347 6.812039 4.770857 4.658112 6.057953 1.075005 8.308221 3.231705 4.719731 5.966378 6.554112 2.220989 4.679617 4.890390 6.614421 6.578000 6.699751 6.594868 4.473146 6.845596 0.000000 9.890047 7.633748 9.409869 9.404122 4.080973 6.598074 7.359905 6.972814 6.302759 4.973155 2.780341 7.567687 2.172694 8.219039 7.562190 8.810190 7.877297 1.091030 6.014943 8.595330 8.197110 8.795837 8.040363 4.886648 5.214240 3.141454 2.543849 3.061391 2.506300 7.315126 9.473000 8.654704 0.000000 8.714182 6.788613 8.340141 8.694954 4.115782 6.679968 6.988028 7.471757 6.074615 4.591113 2.761066 6.930125 2.172850 7.331686 6.964502 7.741921 8.045306 1.091320 6.338218 7.708080 7.392657 7.768148 8.430326 4.433259 4.505082 2.559256 3.059224 2.515826 3.070771 6.952246 8.278204 8.714166 1.762243 0.000000 10.110083 7.172202 8.940244 9.140450 4.616504 6.759899 7.561573 7.051912 6.473590 5.086860 3.457202 7.777750 2.164696 8.179034 8.039122 8.793845 8.082033 1.089612 6.088270 8.284901 8.661102 9.017620 8.201066 4.634737 5.317249 3.747673 3.730119 2.464647 2.502211 7.998546 9.298699 8.905328 1.759975 1.758165 0.000000 9.207592 4.686691 6.808182 5.844610 2.553421 2.158761 4.052197 2.104813 2.818354 2.648130 3.365642 5.086021 3.230933 5.846233 5.794045 7.066471 3.238635 4.678522 1.076782 5.685273 7.019545 7.571975 3.175820 2.349709 3.725174 4.265917 3.868170 3.249007 2.637035 5.605526 7.784924 4.223054 5.052406 5.396154 5.033070 0.000000 2.854525 5.974522 5.994103 6.000198 5.570272 6.477649 4.544800 8.605849 5.240285 5.260089 6.038659 3.390833 7.341476 3.859241 2.137967 3.389300 7.065576 8.117412 7.571413 5.356526 1.081237 2.148740 8.329770 6.186279 4.478912 5.379992 6.379692 7.306265 8.038810 2.456990 4.275012 6.688243 8.434216 7.687792 9.069812 7.697669 0.000000 10.840370 6.442713 8.065162 6.178723 5.781450 3.229727 4.972255 2.148304 4.551963 5.660670 7.042659 6.358706 7.325383 7.198933 7.129700 8.555424 2.184486 8.772879 3.152266 6.876091 8.493339 9.117742 1.077856 5.744779 6.603565 7.836193 7.317176 7.335341 6.711081 6.803657 9.289645 2.730945 8.995008 9.461874 9.166869 4.158015 9.173596 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2895863 0.1489014 0.1206883 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.111334 0.000000 5.185886 2.171323 0.000000 6.085113 2.173277 2.169382 0.000000 7.291869 4.686649 6.482484 5.938898 0.000000 8.113770 3.919343 5.818121 4.423220 2.930365 0.000000 5.955362 2.931655 4.227711 2.960204 3.381985 2.294889 0.000000 10.327204 5.672207 7.685483 6.226684 4.245550 2.226453 4.504295 0.000000 6.749013 3.068520 4.846036 3.768807 2.376695 1.407931 1.272867 3.582931 0.000000 6.638899 3.264970 5.113710 4.646368 1.423454 2.476125 2.486190 4.209744 1.510931 0.000000 7.732606 5.462285 7.210997 7.014013 1.442746 4.238786 4.687153 5.232515 3.698632 2.393981 0.000000 4.552379 2.959975 3.673946 3.016384 3.813449 3.611943 1.405095 5.838103 2.335698 2.899982 4.896309 0.000000 9.003028 5.877661 7.806271 7.614228 2.475550 4.586097 5.551487 5.009633 4.389841 3.135654 1.524404 5.967255 0.000000 4.020880 2.379296 2.377501 2.381575 4.815107 4.547838 2.451121 6.715688 3.305132 3.666405 5.711281 1.406403 6.659483 0.000000 4.022631 4.272500 4.788514 4.321423 3.941046 4.409445 2.426893 6.582537 3.167204 3.471770 4.909452 1.399013 6.219030 2.412632 0.000000 2.723783 3.465512 2.711049 3.439115 5.710548 5.869484 3.723993 8.057685 4.560993 4.686085 6.417018 2.434442 7.473466 1.394549 2.789304 0.000000 8.765029 4.662188 6.329938 4.554597 4.209294 1.394271 2.829149 2.263402 2.501842 3.813582 5.560719 4.229518 5.901539 5.148833 5.021474 6.493615 0.000000 9.704791 7.041569 8.845379 8.909666 3.816583 6.114555 6.951253 6.442666 5.844281 4.487318 2.519891 7.203660 1.530588 7.795257 7.339126 8.443815 7.431649 0.000000 9.214242 4.705177 6.777751 5.546334 3.035775 1.381224 3.602368 1.308405 2.497159 2.916661 4.052350 4.827381 3.961381 5.699746 5.562522 6.996480 2.223130 5.458780 0.000000 5.220906 1.361953 1.350915 1.358709 5.351696 4.521951 2.888745 6.473904 3.544023 4.000804 6.240018 2.517427 6.893329 1.502443 3.792482 2.502351 5.035671 8.065479 5.562369 0.000000 2.732193 4.962123 4.967966 4.985133 4.989369 5.757934 3.703857 7.941889 4.457409 4.531269 5.709604 2.426834 7.079337 2.788829 1.389293 2.421196 6.388009 8.020671 6.880181 4.291144 0.000000 1.763500 4.622402 4.097880 4.614055 5.770800 6.361620 4.192079 8.580672 5.010432 5.035219 6.404665 2.788883 7.652307 2.398874 2.398148 1.387332 7.005260 8.539116 7.492068 3.773578 1.390819 0.000000 10.076071 5.638952 7.435715 5.689537 4.816525 2.193152 4.126861 1.392409 3.563832 4.621697 6.026264 5.528788 6.076726 6.422343 6.294707 7.783634 1.358911 7.568839 2.150933 6.188701 7.673444 8.313806 0.000000 7.315790 3.089525 5.125157 4.793616 2.096689 2.720621 3.179186 4.066570 2.132736 1.096127 2.649874 3.679138 2.844049 4.164259 4.445788 5.213215 4.078501 4.169676 2.791449 4.136234 5.438072 5.755909 4.682965 0.000000 5.649391 3.050364 4.574626 4.490146 2.078078 3.385452 2.626957 5.268517 2.137318 1.092871 2.709736 2.467552 3.672949 3.029824 2.928856 3.831780 4.625921 4.801289 3.987239 3.594131 3.749322 4.123789 5.574473 1.770669 0.000000 7.000432 5.202752 6.747080 6.864878 2.081165 4.799620 4.796831 6.052748 3.981843 2.536288 1.097491 4.710544 2.173669 5.327565 4.683608 5.846628 6.152113 2.768727 4.800360 5.919222 5.262278 5.807052 6.765963 2.781463 2.399707 0.000000 8.074571 6.424849 8.099610 7.837034 2.022908 4.862106 5.301770 5.741233 4.390535 3.262522 1.092499 5.472814 2.161101 6.412806 5.233452 7.036291 6.082543 2.772993 4.669844 7.096428 5.974447 6.829779 6.505954 3.679716 3.530158 1.771814 0.000000 8.900683 5.147046 7.123736 6.999255 2.744261 4.307208 5.284598 4.756361 4.117647 2.885895 2.158439 5.741013 1.094525 6.262815 6.224524 7.139737 5.640993 2.160857 3.676602 6.281025 7.102943 7.510659 5.825332 2.237040 3.441167 2.528072 3.065111 0.000000 9.738779 6.381507 8.409990 7.956705 2.696854 4.397341 5.746119 4.396545 4.519651 3.540411 2.141931 6.370327 1.094793 7.196871 6.629496 8.124121 5.587432 2.168042 3.542224 7.397079 7.620718 8.302393 5.554703 3.297116 4.294518 3.064301 2.480665 1.761585 0.000000 4.879194 4.983362 5.757111 5.048614 3.615341 4.214637 2.637789 6.250708 3.163674 3.517398 4.652614 2.143655 6.013947 3.391823 1.082799 3.872093 4.772197 7.159493 5.299751 4.658310 2.147104 3.382701 5.967654 4.587245 3.222205 4.621898 4.793898 6.176457 6.288255 0.000000 2.860569 3.713320 2.348388 3.660595 6.587523 6.669140 4.600664 8.804343 5.401385 5.474880 7.207035 3.414549 8.164197 2.153365 3.870275 1.080990 7.277876 9.065185 7.754694 2.705544 3.399859 2.148248 8.540795 5.850286 4.606110 6.562528 7.888012 7.737472 8.871324 4.953066 0.000000 8.347924 4.699711 6.060723 4.115424 4.782936 2.164596 2.630492 3.321480 2.808144 4.283728 6.196574 3.937192 6.715739 4.824387 4.708142 6.122052 1.075127 8.241306 3.247461 4.778664 6.025961 6.615962 2.230550 4.689192 4.910637 6.682468 6.689706 6.463409 6.486777 4.512912 6.903100 0.000000 10.005645 7.842760 9.612326 9.611123 4.114961 6.611712 7.427177 6.909732 6.351515 5.043428 2.776269 7.650032 2.179159 8.359514 7.602932 8.955440 7.882965 1.094694 5.977926 8.779339 8.248756 8.894778 8.008208 4.920512 5.340613 3.114656 2.580722 3.077427 2.528620 7.299419 9.643328 8.672925 0.000000 9.185131 6.865666 8.499385 8.824587 4.141869 6.544976 7.067949 7.138504 6.064316 4.600349 2.787592 7.126286 2.179160 7.561129 7.245743 8.064332 7.913804 1.094591 6.052487 7.851898 7.766469 8.153254 8.191817 4.275070 4.674403 2.586375 3.148633 2.519306 3.082592 7.197656 8.602587 8.647790 1.768920 0.000000 10.658111 7.556533 9.424983 9.476729 4.638739 6.604957 7.664096 6.624013 6.498362 5.211006 3.474931 8.020643 2.176185 8.561997 8.270175 9.272165 7.877364 1.093033 5.771018 8.680411 8.999815 9.467390 7.856672 4.715984 5.617722 3.778128 3.771197 2.503185 2.510789 8.107182 9.844137 8.760812 1.768014 1.767739 0.000000 9.241340 4.798573 6.938444 6.014294 2.607193 2.160568 4.063458 2.124546 2.818531 2.642991 3.304095 5.097608 2.961015 5.904597 5.767112 7.117270 3.253558 4.429280 1.076368 5.801588 6.998934 7.581699 3.200336 2.296822 3.716039 4.078526 3.994038 2.651666 2.566621 5.535857 7.847766 4.232176 5.005879 5.044638 4.702745 0.000000 2.876427 6.013916 6.021226 6.041143 5.452838 6.495100 4.572346 8.616341 5.246828 5.240505 6.062902 3.405931 7.517794 3.871351 2.147661 3.401751 7.110333 8.358583 7.568836 5.373636 1.082526 2.154219 8.362268 6.204427 4.486377 5.620222 6.144317 7.679336 8.042232 2.475430 4.293447 6.751264 8.454471 8.104772 9.387663 7.658005 0.000000 10.945030 6.526680 8.221635 6.352785 5.857554 3.248344 5.018973 2.161735 4.586319 5.695194 7.058888 6.418484 7.067683 7.290032 7.167647 8.650152 2.191645 8.536288 3.173777 7.004530 8.542021 9.188234 1.078298 5.749525 6.633757 7.826792 7.488081 6.828920 6.472962 6.811073 9.389592 2.745505 8.947543 9.202052 8.771647 4.184552 9.212287 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2923153 0.1432980 0.1168724 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= 619 616 616 619 619 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 2109.4318383950 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 -0.0395284970 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2112.6391783071 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 -0.0397996044 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 2111.2021460450 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 -0.0397075404 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 2111.2971793102 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 -0.0397351823 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 2111.1439018012 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 -0.0397502679 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2109.7172371125 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 -0.0400000649 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2110.4360652100 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 -0.0397567919 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 2093.8199499690 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 -0.0402844914 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2103.7637792542 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 -0.0392541239 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2110.1536568207 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 -0.0397349867 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2108.3538286283 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 -0.0397963511 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2109.6411402949 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 -0.0397487261 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2109.7136992634 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 -0.0398176436 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2110.1869878727 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 -0.0398738530 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 2111.2164184585 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 -0.0399582231 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2110.7056540600 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 -0.0399447242 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2110.6669229956 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 -0.0399515233 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2110.6857377886 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 -0.0399527103 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2110.7125137488 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 -0.0399489523 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2110.7386038726 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 -0.0399492528 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2110.6220511679 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 -0.0399516269 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 627 A 604 A 604 965 627 89 89 2110.6111621791 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 -0.0399478522 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= 1.03D-06 NBF= 604 NBsUse= 603 1.00D-06 EigRej= 5.34D-07 NBFU= 603 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1579.69443868930 -1579.89209419068 -0.197655501373 -1580.16798543799 -0.275891247315 -1580.19075379384 -0.022768355851 -1580.20146321308 -0.010709419240 -1580.20191829916 -0.000455086074 -1580.20197515695 -0.000056857793 -1580.20198175185 -0.000006594903 -1580.20198202713 -0.000000275279 -1580.20198209137 -0.000000064234 -1580.20198209585 -0.000000004488 -1580.20198209641 -0.000000000560 -1580.20198209637 0.000000000044 -1580.20198209650 -0.000000000132 -1580.20198209649 0.000000000014 -1580.20198210 15 1.575505062115e+03 -7.977138475780e+03 2.690893677852e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -6.68254024e-01 2.12963082e+00 -8.25733974e-02 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 -0.013781666 0.005679863 0.002069996 0.013274263 0.002049466 0.008796219 -0.010867470 -0.005879709 0.010390329 0.004209704 -0.014357996 -0.009177801 0.005274233 0.001518456 -0.008711022 -0.001490934 0.000743850 0.000453658 -0.002965461 -0.006572679 -0.006247541 0.015865609 -0.003400261 0.000557848 0.000652830 0.004802707 0.005516581 -0.008277280 -0.007392705 0.006027863 0.000723967 0.010480350 0.004962209 -0.001139779 0.001708996 0.000133764 0.001649559 -0.002203004 0.002068808 -0.001739664 0.000311168 -0.000871336 0.001107925 0.002603407 -0.004237569 -0.003664402 -0.002021841 0.003677366 -0.004366066 -0.005716929 -0.008059876 0.000864269 0.002694861 0.002280837 0.000541291 0.010873669 0.013260002 -0.005574848 0.012560162 -0.005318493 -0.000074320 0.004181319 -0.003309240 0.006882483 -0.003049141 -0.000626257 0.003043122 -0.009449647 -0.008985597 0.001697097 -0.000264681 -0.000569079 0.000065717 0.000389813 -0.001535158 -0.001583091 -0.001082491 -0.000235652 0.000699942 0.000027486 -0.001025478 -0.000920102 -0.000824179 -0.000345334 0.000749726 -0.000918856 -0.001383869 0.001313057 0.000019246 -0.000154726 0.000569548 -0.001088080 0.000705970 -0.000366366 0.000486909 0.000425008 0.001074236 0.001574450 -0.001595302 -0.002271820 0.000728632 0.000269992 0.001337689 -0.000416509 0.002015963 -0.001941753 0.000668192 -0.000327831 -0.000698153 0.000893379 -0.000404249 0.000126908 -0.000357671 -0.000491004 0.015865609 0.005037270 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1580.20604367638 -1580.20605650105 -0.000012824669 -1580.20605655679 -0.000000055735 -1580.20605663395 -0.000000077159 -1580.20605663864 -0.000000004698 -1580.20605664070 -0.000000002060 -1580.20605664079 -0.000000000089 -1580.20605664082 -0.000000000024 -1580.20605664082 -0.000000000005 -1580.20605664078 0.000000000040 -1580.20605664 10 1.574840632068e+03 -7.936772625203e+03 2.671144483535e+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) PT186975.800S Mon Dec 13 19:49:52 2021 -4.80704001e-01 2.15241676e+00 2.31427032e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1580.2060566 2.659E-9 5.837E-6 -16.459701,5.8929977,10.5667034,5.751155,5.7751983,4.1057429 C01 [X(C15H15Cl1F3N3O1)] -0.6559278 2.0176285 0.6028629 -0.000000922 -0.000004278 0.000002462 -0.000003016 -0.000002326 -0.000003029 -0.000003039 -0.000007602 0.000002489 0.000000671 -0.000009796 -0.000006661 -0.000011671 0.000007014 -0.000002042 -0.000006759 0.000012433 -0.000005283 -0.000001809 -0.000004850 0.000021130 0.000002873 -0.000002168 -0.000000717 0.000012667 0.000007273 -0.000008002 0.000007358 -0.000001857 -0.000003833 0.000001184 0.000001116 0.000002597 -0.000003077 0.000003886 -0.000010354 -0.000002563 -0.000002851 0.000008771 -0.000003315 -0.000008148 -0.000002867 0.000004916 -0.000002828 0.000008012 -0.000001797 -0.000005414 0.000004395 0.000004499 -0.000009744 0.000006202 -0.000005445 0.000002017 0.000000111 0.000001428 0.000004760 0.000008151 0.000019438 0.000016073 -0.000003448 -0.000008871 -0.000000365 0.000004912 0.000007330 0.000000111 -0.000005073 0.000000584 0.000010306 -0.000019302 -0.000000644 -0.000002578 -0.000006090 -0.000007339 -0.000002234 -0.000000880 -0.000004164 -0.000000787 0.000001460 0.000002611 0.000000405 0.000003208 0.000005297 0.000001570 -0.000000502 0.000002035 0.000000303 -0.000000354 -0.000001492 0.000001378 0.000001486 0.000001359 -0.000003169 0.000001443 0.000001766 0.000001543 -0.000000590 -0.000003388 -0.000001658 0.000002079 -0.000001456 -0.000001116 0.000002405 -0.000002823 -0.000000181 -0.000000532 -0.000003812 0.000000712 0.000000277 -0.000001037 -0.000001833 0.000002365 0.000002422 0.000004882 -0.000004398 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-DEPAZ11 PAULAPLA Optimization triflumizole_E CONF150 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 CONF150 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/CONF150/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 1.7635 1.362 1.3509 1.3587 1.4235 1.4427 1.4079 1.3943 1.3812 1.2729 1.4051 1.3084 1.3924 1.5109 1.0961 1.0929 1.5244 1.0975 1.0925 1.4064 1.399 1.5306 1.0945 1.0948 1.3945 1.5024 1.3893 1.0828 1.3873 1.081 1.3589 1.0751 1.0947 1.0946 1.093 1.0764 1.3908 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 38 113.2811 126.457 127.094 106.4476 121.3503 105.5336 117.6631 116.0139 126.3166 108.1445 111.9881 110.6616 108.7396 109.2875 107.976 113.0613 109.2726 105.0223 110.9529 110.2526 108.0064 121.3417 119.8745 118.6309 111.1451 109.9223 108.6156 109.6849 110.235 107.1486 120.7189 119.8294 119.44 121.001 118.9295 120.0691 119.1561 120.3557 120.4875 105.6039 121.9295 132.4665 111.124 111.1304 110.9867 107.8 107.8313 107.8144 111.7166 122.5936 125.6893 106.3319 106.0321 112.2375 106.3786 112.7563 112.5922 119.2214 120.1432 120.6352 119.1626 119.5674 121.2699 110.6981 121.5577 127.7442 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -174.7438 -54.9471 65.582 80.307 -43.7901 -159.4418 5.0734 -175.7863 -174.4377 4.7026 -179.5541 0.5569 0.0392 -179.8498 179.4722 -0.7756 -0.1177 179.6345 -177.0208 3.9381 -100.2753 84.2817 0.1424 -179.6006 -0.1164 179.8082 64.8014 -57.0177 -174.663 -116.1436 122.0373 4.392 178.0865 -60.2901 56.6473 -58.7414 62.882 179.8194 60.8698 -177.5068 -60.5694 -175.9677 5.2825 -0.4695 -179.2193 176.03 -4.2015 0.464 -179.7675 -59.3073 60.7361 -179.2942 178.9308 -61.0258 58.9439 61.1801 -178.7765 -58.8068 0.3103 -179.3763 179.065 -0.6217 56.4329 176.4952 -63.1243 -122.333 -2.2707 118.1098 -0.2986 179.5533 179.9356 -0.2125 -179.9875 -0.1385 -0.3013 179.5477 0.0456 -179.8731 179.9179 -0.0008 179.9803 0.1319 0.1291 -179.7193 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00185 0.00201 0.00275 0.00389 0.00596 0.00666 0.00716 0.00967 0.01197 0.01391 0.01624 0.01639 0.01788 0.01977 0.02161 0.02311 0.02638 0.02673 0.02718 0.02773 0.03090 0.03351 0.03619 0.03813 0.04480 0.04511 0.04753 0.05053 0.05430 0.05898 0.06031 0.06137 0.06936 0.07910 0.09831 0.09898 0.10335 0.10756 0.10784 0.11229 0.11249 0.11882 0.11999 0.12088 0.12260 0.12422 0.13740 0.14072 0.14197 0.15465 0.15877 0.16856 0.17943 0.18187 0.18891 0.19318 0.19867 0.20194 0.21545 0.22329 0.23107 0.23510 0.23766 0.23948 0.23967 0.24701 0.24940 0.25535 0.27044 0.27755 0.28943 0.29666 0.31091 0.31440 0.31915 0.32266 0.32431 0.32612 0.32912 0.33138 0.33348 0.33428 0.33927 0.34189 0.34753 0.35411 0.36020 0.36195 0.36440 0.37152 0.37470 0.37882 0.38815 0.39135 0.39254 0.41176 0.42030 0.43583 0.44619 0.45566 0.46624 0.46878 0.48485 0.50337 0.51138 0.52525 0.57974 0.86865 Angle between quadratic step and forces= 67.54 degrees. 1 2 0.00046711 0.00000024 0.00000005 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 3.33253 2.57372 2.55286 2.56759 2.68994 2.72640 2.66060 2.63479 2.61014 2.40537 2.65524 2.47253 2.63127 2.85525 2.07138 2.06523 2.88071 2.07396 2.06452 2.65772 2.64375 2.89239 2.06835 2.06886 2.63532 2.83921 2.62538 2.04619 2.62168 2.04278 2.56797 2.03170 2.06867 2.06848 2.06553 2.03404 2.62827 2.04568 2.03769 1.97713 2.20709 2.21821 1.85786 2.11796 1.84191 2.05361 2.02482 2.20464 1.88748 1.95456 1.93141 1.89786 1.90743 1.88454 1.97329 1.90717 1.83299 1.93649 1.92427 1.88507 2.11781 2.09220 2.07050 1.93985 1.91851 1.89570 1.91436 1.92396 1.87010 2.10694 2.09142 2.08462 2.11187 2.07571 2.09560 2.07967 2.10060 2.10290 1.84313 2.12807 2.31198 1.93948 1.93959 1.93708 1.88147 1.88201 1.88172 1.94982 2.13966 2.19369 1.85584 1.85061 1.95891 1.85666 1.96797 1.96511 2.08081 2.09689 2.10548 2.07978 2.08684 2.11656 1.93205 2.12158 2.22956 -3.04986 -0.95901 1.14462 1.40162 -0.76428 -2.78279 0.08855 -3.06805 -3.04451 0.08208 -3.13381 0.00972 0.00068 -3.13897 3.13238 -0.01354 -0.00206 3.13521 -3.08960 0.06873 -1.75013 1.47099 0.00249 -3.13462 -0.00203 3.13825 1.13100 -0.99515 -3.04844 -2.02709 2.12995 0.07666 3.10820 -1.05226 0.98868 -1.02523 1.09750 3.13844 1.06238 -3.09808 -1.05714 -3.07122 0.09220 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0.00001 -0.00010 0.00010 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00005 0.00004 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00003 0.00003 0.00000 0.00003 0.00000 -0.00004 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00031 0.00025 0.00025 -0.00033 -0.00039 -0.00038 0.00072 0.00049 0.00057 0.00033 -0.00026 -0.00015 -0.00013 -0.00002 0.00020 0.00025 0.00007 0.00012 0.00046 0.00072 -0.00112 -0.00119 0.00002 -0.00003 -0.00011 -0.00002 -0.00025 -0.00028 -0.00017 -0.00051 -0.00054 -0.00043 0.00004 0.00005 0.00009 0.00009 0.00010 0.00014 0.00006 0.00007 0.00011 -0.00003 0.00016 0.00004 0.00023 -0.00003 0.00001 -0.00010 -0.00006 0.00012 0.00012 0.00013 0.00006 0.00005 0.00006 0.00007 0.00007 0.00008 0.00004 0.00008 -0.00015 -0.00011 -0.00026 -0.00026 -0.00031 -0.00007 -0.00007 -0.00012 0.00006 0.00005 0.00003 0.00001 -0.00004 -0.00008 -0.00008 -0.00012 0.00015 0.00006 0.00002 -0.00007 -0.00001 0.00003 0.00001 0.00004 0.00000 -0.00004 0.00004 0.00003 -0.00002 -0.00000 -0.00002 0.00001 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00003 -0.00001 0.00002 0.00002 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00003 0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00003 0.00001 0.00001 0.00003 -0.00004 0.00014 0.00002 0.00001 -0.00013 -0.00003 -0.00001 0.00011 -0.00002 -0.00002 0.00000 -0.00008 0.00002 -0.00006 0.00005 0.00001 -0.00010 0.00010 0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00005 0.00004 -0.00001 0.00001 0.00000 -0.00003 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00003 0.00003 0.00000 0.00003 0.00000 -0.00004 -0.00001 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 0.00031 0.00025 0.00025 -0.00033 -0.00039 -0.00038 0.00072 0.00049 0.00057 0.00033 -0.00026 -0.00015 -0.00013 -0.00002 0.00020 0.00025 0.00007 0.00012 0.00046 0.00072 -0.00112 -0.00119 0.00002 -0.00003 -0.00011 -0.00002 -0.00025 -0.00028 -0.00017 -0.00051 -0.00054 -0.00043 0.00004 0.00005 0.00009 0.00009 0.00010 0.00014 0.00006 0.00007 0.00011 -0.00003 0.00016 0.00004 0.00023 -0.00003 0.00001 -0.00010 -0.00006 0.00012 0.00012 0.00013 0.00006 0.00005 0.00006 0.00007 0.00007 0.00008 0.00004 0.00008 -0.00015 -0.00011 -0.00026 -0.00026 -0.00031 -0.00007 -0.00007 -0.00012 0.00006 0.00005 0.00003 0.00001 -0.00004 -0.00008 -0.00008 -0.00012 0.00015 0.00006 0.00002 -0.00007 -0.00001 0.00003 0.00001 0.00004 3.33254 2.57367 2.55290 2.56762 2.68992 2.72639 2.66058 2.63480 2.61014 2.40537 2.65523 2.47254 2.63129 2.85521 2.07138 2.06525 2.88072 2.07397 2.06452 2.65771 2.64374 2.89239 2.06834 2.06887 2.63531 2.83918 2.62539 2.04619 2.62169 2.04278 2.56796 2.03169 2.06867 2.06847 2.06553 2.03404 2.62825 2.04568 2.03769 1.97713 2.20710 2.21820 1.85786 2.11799 1.84191 2.05362 2.02485 2.20460 1.88762 1.95458 1.93142 1.89774 1.90739 1.88452 1.97340 1.90714 1.83296 1.93649 1.92419 1.88509 2.11776 2.09226 2.07051 1.93975 1.91861 1.89571 1.91437 1.92397 1.87008 2.10696 2.09136 2.08466 2.11186 2.07572 2.09560 2.07964 2.10062 2.10291 1.84314 2.12807 2.31197 1.93946 1.93960 1.93708 1.88147 1.88201 1.88172 1.94982 2.13964 2.19372 1.85585 1.85064 1.95892 1.85662 1.96796 1.96512 2.08080 2.09689 2.10549 2.07977 2.08683 2.11658 1.93204 2.12158 2.22956 -3.04955 -0.95876 1.14487 1.40129 -0.76467 -2.78317 0.08927 -3.06756 -3.04394 0.08241 -3.13407 0.00957 0.00055 -3.13899 3.13258 -0.01329 -0.00198 3.13533 -3.08914 0.06945 -1.75126 1.46980 0.00250 -3.13465 -0.00214 3.13822 1.13075 -0.99542 -3.04861 -2.02759 2.12942 0.07623 3.10824 -1.05221 0.98878 -1.02514 1.09760 3.13858 1.06244 -3.09801 -1.05702 -3.07124 0.09236 -0.00815 -3.12773 3.07227 -0.07333 0.00800 -3.13760 -1.03499 1.06016 -3.12915 3.12299 -1.06505 1.02883 1.06786 -3.12017 -1.02629 0.00546 -3.13062 3.12513 -0.01096 0.98468 3.08016 -1.10203 -2.13518 -0.03970 2.06129 -0.00515 3.13384 3.14049 -0.00370 -3.14142 -0.00250 -0.00534 3.13358 0.00094 -3.13932 3.14018 -0.00008 3.14124 0.00233 0.00226 -3.13665 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.001787 0.000467 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.401668e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 18 18 18 19 21 21 23 22 20 20 20 10 11 9 17 19 9 12 19 23 10 24 25 13 26 27 14 15 18 28 29 16 20 21 30 22 31 23 32 33 34 35 36 22 37 38 1.7635 1.362 1.3509 1.3587 1.4235 1.4427 1.4079 1.3943 1.3812 1.2729 1.4051 1.3084 1.3924 1.5109 1.0961 1.0929 1.5244 1.0975 1.0925 1.4064 1.399 1.5306 1.0945 1.0948 1.3945 1.5024 1.3893 1.0828 1.3873 1.081 1.3589 1.0751 1.0947 1.0946 1.093 1.0764 1.3908 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 38 113.2811 126.457 127.094 106.4476 121.3503 105.5336 117.6631 116.0139 126.3166 108.1445 111.9881 110.6616 108.7396 109.2875 107.976 113.0613 109.2726 105.0223 110.9529 110.2526 108.0064 121.3417 119.8745 118.6309 111.1451 109.9223 108.6156 109.6849 110.235 107.1486 120.7189 119.8294 119.44 121.001 118.9295 120.0691 119.1561 120.3557 120.4875 105.6039 121.9295 132.4665 111.124 111.1304 110.9867 107.8 107.8313 107.8144 111.7166 122.5936 125.6893 106.3319 106.0321 112.2375 106.3786 112.7563 112.5922 119.2214 120.1432 120.6352 119.1626 119.5674 121.2699 110.6981 121.5577 127.7442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -174.7438 -54.9471 65.582 80.307 -43.7901 -159.4418 5.0734 -175.7863 -174.4377 4.7026 -179.5541 0.5569 0.0392 -179.8498 179.4722 -0.7756 -0.1177 179.6345 -177.0208 3.9381 -100.2753 84.2817 0.1424 -179.6006 -0.1164 179.8082 64.8014 -57.0177 -174.663 -116.1436 122.0373 4.392 178.0865 -60.2901 56.6473 -58.7414 62.882 179.8194 60.8698 -177.5068 -60.5694 -175.9677 5.2825 -0.4695 -179.2193 176.03 -4.2015 0.464 -179.7675 -59.3073 60.7361 -179.2942 178.9308 -61.0258 58.9439 61.1801 -178.7765 -58.8068 0.3103 -179.3763 179.065 -0.6217 56.4329 176.4952 -63.1243 -122.333 -2.2707 118.1098 -0.2986 179.5533 179.9356 -0.2125 -179.9875 -0.1385 -0.3013 179.5477 0.0456 -179.8731 179.9179 -0.0008 179.9803 0.1319 0.1291 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2110.6111621791 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 -0.0399478522 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.111334 0.000000 5.185886 2.171323 0.000000 6.085113 2.173277 2.169382 0.000000 7.291869 4.686649 6.482484 5.938898 0.000000 8.113770 3.919343 5.818121 4.423220 2.930365 0.000000 5.955362 2.931655 4.227711 2.960204 3.381985 2.294889 0.000000 10.327204 5.672207 7.685483 6.226684 4.245550 2.226453 4.504295 0.000000 6.749013 3.068520 4.846036 3.768807 2.376695 1.407931 1.272867 3.582931 0.000000 6.638899 3.264970 5.113710 4.646368 1.423454 2.476125 2.486190 4.209744 1.510931 0.000000 7.732606 5.462285 7.210997 7.014013 1.442746 4.238786 4.687153 5.232515 3.698632 2.393981 0.000000 4.552379 2.959975 3.673946 3.016384 3.813449 3.611943 1.405095 5.838103 2.335698 2.899982 4.896309 0.000000 9.003028 5.877661 7.806271 7.614228 2.475550 4.586097 5.551487 5.009633 4.389841 3.135654 1.524404 5.967255 0.000000 4.020880 2.379296 2.377501 2.381575 4.815107 4.547838 2.451121 6.715688 3.305132 3.666405 5.711281 1.406403 6.659483 0.000000 4.022631 4.272500 4.788514 4.321423 3.941046 4.409445 2.426893 6.582537 3.167204 3.471770 4.909452 1.399013 6.219030 2.412632 0.000000 2.723783 3.465512 2.711049 3.439115 5.710548 5.869484 3.723993 8.057685 4.560993 4.686085 6.417018 2.434442 7.473466 1.394549 2.789304 0.000000 8.765029 4.662188 6.329938 4.554597 4.209294 1.394271 2.829149 2.263402 2.501842 3.813582 5.560719 4.229518 5.901539 5.148833 5.021474 6.493615 0.000000 9.704791 7.041569 8.845379 8.909666 3.816583 6.114555 6.951253 6.442666 5.844281 4.487318 2.519891 7.203660 1.530588 7.795257 7.339126 8.443815 7.431649 0.000000 9.214242 4.705177 6.777751 5.546334 3.035775 1.381224 3.602368 1.308405 2.497159 2.916661 4.052350 4.827381 3.961381 5.699746 5.562522 6.996480 2.223130 5.458780 0.000000 5.220906 1.361953 1.350915 1.358709 5.351696 4.521951 2.888745 6.473904 3.544023 4.000804 6.240018 2.517427 6.893329 1.502443 3.792482 2.502351 5.035671 8.065479 5.562369 0.000000 2.732193 4.962123 4.967966 4.985133 4.989369 5.757934 3.703857 7.941889 4.457409 4.531269 5.709604 2.426834 7.079337 2.788829 1.389293 2.421196 6.388009 8.020671 6.880181 4.291144 0.000000 1.763500 4.622402 4.097880 4.614055 5.770800 6.361620 4.192079 8.580672 5.010432 5.035219 6.404665 2.788883 7.652307 2.398874 2.398148 1.387332 7.005260 8.539116 7.492068 3.773578 1.390819 0.000000 10.076071 5.638952 7.435715 5.689537 4.816525 2.193152 4.126861 1.392409 3.563832 4.621697 6.026264 5.528788 6.076726 6.422343 6.294707 7.783634 1.358911 7.568839 2.150933 6.188701 7.673444 8.313806 0.000000 7.315790 3.089525 5.125157 4.793616 2.096689 2.720621 3.179186 4.066570 2.132736 1.096127 2.649874 3.679138 2.844049 4.164259 4.445788 5.213215 4.078501 4.169676 2.791449 4.136234 5.438072 5.755909 4.682965 0.000000 5.649391 3.050364 4.574626 4.490146 2.078078 3.385452 2.626957 5.268517 2.137318 1.092871 2.709736 2.467552 3.672949 3.029824 2.928856 3.831780 4.625921 4.801289 3.987239 3.594131 3.749322 4.123789 5.574473 1.770669 0.000000 7.000432 5.202752 6.747080 6.864878 2.081165 4.799620 4.796831 6.052748 3.981843 2.536288 1.097491 4.710544 2.173669 5.327565 4.683608 5.846628 6.152113 2.768727 4.800360 5.919222 5.262278 5.807052 6.765963 2.781463 2.399707 0.000000 8.074571 6.424849 8.099610 7.837034 2.022908 4.862106 5.301770 5.741233 4.390535 3.262522 1.092499 5.472814 2.161101 6.412806 5.233452 7.036291 6.082543 2.772993 4.669844 7.096428 5.974447 6.829779 6.505954 3.679716 3.530158 1.771814 0.000000 8.900683 5.147046 7.123736 6.999255 2.744261 4.307208 5.284598 4.756361 4.117647 2.885895 2.158439 5.741013 1.094525 6.262815 6.224524 7.139737 5.640993 2.160857 3.676602 6.281025 7.102943 7.510659 5.825332 2.237040 3.441167 2.528072 3.065111 0.000000 9.738779 6.381507 8.409990 7.956705 2.696854 4.397341 5.746119 4.396545 4.519651 3.540411 2.141931 6.370327 1.094793 7.196871 6.629496 8.124121 5.587432 2.168042 3.542224 7.397079 7.620718 8.302393 5.554703 3.297116 4.294518 3.064301 2.480665 1.761585 0.000000 4.879194 4.983362 5.757111 5.048614 3.615341 4.214637 2.637789 6.250708 3.163674 3.517398 4.652614 2.143655 6.013947 3.391823 1.082799 3.872093 4.772197 7.159493 5.299751 4.658310 2.147104 3.382701 5.967654 4.587245 3.222205 4.621898 4.793898 6.176457 6.288255 0.000000 2.860569 3.713320 2.348388 3.660595 6.587523 6.669140 4.600664 8.804343 5.401385 5.474880 7.207035 3.414549 8.164197 2.153365 3.870275 1.080990 7.277876 9.065185 7.754694 2.705544 3.399859 2.148248 8.540795 5.850286 4.606110 6.562528 7.888012 7.737472 8.871324 4.953066 0.000000 8.347924 4.699711 6.060723 4.115424 4.782936 2.164596 2.630492 3.321480 2.808144 4.283728 6.196574 3.937192 6.715739 4.824387 4.708142 6.122052 1.075127 8.241306 3.247461 4.778664 6.025961 6.615962 2.230550 4.689192 4.910637 6.682468 6.689706 6.463409 6.486777 4.512912 6.903100 0.000000 10.005645 7.842760 9.612326 9.611123 4.114961 6.611712 7.427177 6.909732 6.351515 5.043428 2.776269 7.650032 2.179159 8.359514 7.602932 8.955440 7.882965 1.094694 5.977926 8.779339 8.248756 8.894778 8.008208 4.920512 5.340613 3.114656 2.580722 3.077427 2.528620 7.299419 9.643328 8.672925 0.000000 9.185131 6.865666 8.499385 8.824587 4.141869 6.544976 7.067949 7.138504 6.064316 4.600349 2.787592 7.126286 2.179160 7.561129 7.245743 8.064332 7.913804 1.094591 6.052487 7.851898 7.766469 8.153254 8.191817 4.275070 4.674403 2.586375 3.148633 2.519306 3.082592 7.197656 8.602587 8.647790 1.768920 0.000000 10.658111 7.556533 9.424983 9.476729 4.638739 6.604957 7.664096 6.624013 6.498362 5.211006 3.474931 8.020643 2.176185 8.561997 8.270175 9.272165 7.877364 1.093033 5.771018 8.680411 8.999815 9.467390 7.856672 4.715984 5.617722 3.778128 3.771197 2.503185 2.510789 8.107182 9.844137 8.760812 1.768014 1.767739 0.000000 9.241340 4.798573 6.938444 6.014294 2.607193 2.160568 4.063458 2.124546 2.818531 2.642991 3.304095 5.097608 2.961015 5.904597 5.767112 7.117270 3.253558 4.429280 1.076368 5.801588 6.998934 7.581699 3.200336 2.296822 3.716039 4.078526 3.994038 2.651666 2.566621 5.535857 7.847766 4.232176 5.005879 5.044638 4.702745 0.000000 2.876427 6.013916 6.021226 6.041143 5.452838 6.495100 4.572346 8.616341 5.246828 5.240505 6.062902 3.405931 7.517794 3.871351 2.147661 3.401751 7.110333 8.358583 7.568836 5.373636 1.082526 2.154219 8.362268 6.204427 4.486377 5.620222 6.144317 7.679336 8.042232 2.475430 4.293447 6.751264 8.454471 8.104772 9.387663 7.658005 0.000000 10.945030 6.526680 8.221635 6.352785 5.857554 3.248344 5.018973 2.161735 4.586319 5.695194 7.058888 6.418484 7.067683 7.290032 7.167647 8.650152 2.191645 8.536288 3.173777 7.004530 8.542021 9.188234 1.078298 5.749525 6.633757 7.826792 7.488081 6.828920 6.472962 6.811073 9.389592 2.745505 8.947543 9.202052 8.771647 4.184552 9.212287 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2923153 0.1432980 0.1168724 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= 1.03D-06 NBF= 604 NBsUse= 603 1.00D-06 EigRej= 5.34D-07 NBFU= 603 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20605664078 -1580.20605664 1 1.574840632390e+03 -7.936772625766e+03 2.671144483777e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245924705 LenY= 4245530949 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11773 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 2.87D+02 6.08D+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= 4.44D+01 1.40D+00. 114 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 5.16D-01 6.28D-02. 114 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 3.04D-03 4.52D-03. 114 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 8.36D-06 2.31D-04. 103 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 1.90D-08 1.03D-05. 49 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 2.89D-11 3.74D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 4.16D-14 2.04D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 725 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 308.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 391.599 -47.971 281.456 -2.471 -5.944 252.557 393.481 -44.136 292.049 -4.763 -8.575 272.537 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT89971.600S Mon Dec 13 20:52:29 2021 -4.80704220e-01 2.15241673e+00 2.31427813e-02 3.91599498e+02 -4.79709867e+01 2.81455520e+02 -2.47054474e+00 -5.94438058e+00 2.52556994e+02 -3.7553 0.0013 0.0018 0.0021 3.5270 8.5227 18.1691 27.1071 34.5351 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 16.7879 27.0517 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-0.000000354 -0.000001491 0.000001379 0.000001485 0.000001361 -0.000003169 0.000001442 0.000001768 0.000001543 -0.000000590 -0.000003388 -0.000001657 0.000002078 -0.000001456 -0.000001116 0.000002405 -0.000002822 -0.000000181 -0.000000531 -0.000003811 0.000000711 0.000000276 -0.000001037 -0.000001832 0.000002364 0.000002424 0.000004882 -0.000004399 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 13-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF150/ #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 CONF150 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 2110.6111621791 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 -0.0399478522 PCM SMD-Coulomb. 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4.989369 5.757934 3.703857 7.941889 4.457409 4.531269 5.709604 2.426834 7.079337 2.788829 1.389293 2.421196 6.388009 8.020671 6.880181 4.291144 0.000000 1.763500 4.622402 4.097880 4.614055 5.770800 6.361620 4.192079 8.580672 5.010432 5.035219 6.404665 2.788883 7.652307 2.398874 2.398148 1.387332 7.005260 8.539116 7.492068 3.773578 1.390819 0.000000 10.076071 5.638952 7.435715 5.689537 4.816525 2.193152 4.126861 1.392409 3.563832 4.621697 6.026264 5.528788 6.076726 6.422343 6.294707 7.783634 1.358911 7.568839 2.150933 6.188701 7.673444 8.313806 0.000000 7.315790 3.089525 5.125157 4.793616 2.096689 2.720621 3.179186 4.066570 2.132736 1.096127 2.649874 3.679138 2.844049 4.164259 4.445788 5.213215 4.078501 4.169676 2.791449 4.136234 5.438072 5.755909 4.682965 0.000000 5.649391 3.050364 4.574626 4.490146 2.078078 3.385452 2.626957 5.268517 2.137318 1.092871 2.709736 2.467552 3.672949 3.029824 2.928856 3.831780 4.625921 4.801289 3.987239 3.594131 3.749322 4.123789 5.574473 1.770669 0.000000 7.000432 5.202752 6.747080 6.864878 2.081165 4.799620 4.796831 6.052748 3.981843 2.536288 1.097491 4.710544 2.173669 5.327565 4.683608 5.846628 6.152113 2.768727 4.800360 5.919222 5.262278 5.807052 6.765963 2.781463 2.399707 0.000000 8.074571 6.424849 8.099610 7.837034 2.022908 4.862106 5.301770 5.741233 4.390535 3.262522 1.092499 5.472814 2.161101 6.412806 5.233452 7.036291 6.082543 2.772993 4.669844 7.096428 5.974447 6.829779 6.505954 3.679716 3.530158 1.771814 0.000000 8.900683 5.147046 7.123736 6.999255 2.744261 4.307208 5.284598 4.756361 4.117647 2.885895 2.158439 5.741013 1.094525 6.262815 6.224524 7.139737 5.640993 2.160857 3.676602 6.281025 7.102943 7.510659 5.825332 2.237040 3.441167 2.528072 3.065111 0.000000 9.738779 6.381507 8.409990 7.956705 2.696854 4.397341 5.746119 4.396545 4.519651 3.540411 2.141931 6.370327 1.094793 7.196871 6.629496 8.124121 5.587432 2.168042 3.542224 7.397079 7.620718 8.302393 5.554703 3.297116 4.294518 3.064301 2.480665 1.761585 0.000000 4.879194 4.983362 5.757111 5.048614 3.615341 4.214637 2.637789 6.250708 3.163674 3.517398 4.652614 2.143655 6.013947 3.391823 1.082799 3.872093 4.772197 7.159493 5.299751 4.658310 2.147104 3.382701 5.967654 4.587245 3.222205 4.621898 4.793898 6.176457 6.288255 0.000000 2.860569 3.713320 2.348388 3.660595 6.587523 6.669140 4.600664 8.804343 5.401385 5.474880 7.207035 3.414549 8.164197 2.153365 3.870275 1.080990 7.277876 9.065185 7.754694 2.705544 3.399859 2.148248 8.540795 5.850286 4.606110 6.562528 7.888012 7.737472 8.871324 4.953066 0.000000 8.347924 4.699711 6.060723 4.115424 4.782936 2.164596 2.630492 3.321480 2.808144 4.283728 6.196574 3.937192 6.715739 4.824387 4.708142 6.122052 1.075127 8.241306 3.247461 4.778664 6.025961 6.615962 2.230550 4.689192 4.910637 6.682468 6.689706 6.463409 6.486777 4.512912 6.903100 0.000000 10.005645 7.842760 9.612326 9.611123 4.114961 6.611712 7.427177 6.909732 6.351515 5.043428 2.776269 7.650032 2.179159 8.359514 7.602932 8.955440 7.882965 1.094694 5.977926 8.779339 8.248756 8.894778 8.008208 4.920512 5.340613 3.114656 2.580722 3.077427 2.528620 7.299419 9.643328 8.672925 0.000000 9.185131 6.865666 8.499385 8.824587 4.141869 6.544976 7.067949 7.138504 6.064316 4.600349 2.787592 7.126286 2.179160 7.561129 7.245743 8.064332 7.913804 1.094591 6.052487 7.851898 7.766469 8.153254 8.191817 4.275070 4.674403 2.586375 3.148633 2.519306 3.082592 7.197656 8.602587 8.647790 1.768920 0.000000 10.658111 7.556533 9.424983 9.476729 4.638739 6.604957 7.664096 6.624013 6.498362 5.211006 3.474931 8.020643 2.176185 8.561997 8.270175 9.272165 7.877364 1.093033 5.771018 8.680411 8.999815 9.467390 7.856672 4.715984 5.617722 3.778128 3.771197 2.503185 2.510789 8.107182 9.844137 8.760812 1.768014 1.767739 0.000000 9.241340 4.798573 6.938444 6.014294 2.607193 2.160568 4.063458 2.124546 2.818531 2.642991 3.304095 5.097608 2.961015 5.904597 5.767112 7.117270 3.253558 4.429280 1.076368 5.801588 6.998934 7.581699 3.200336 2.296822 3.716039 4.078526 3.994038 2.651666 2.566621 5.535857 7.847766 4.232176 5.005879 5.044638 4.702745 0.000000 2.876427 6.013916 6.021226 6.041143 5.452838 6.495100 4.572346 8.616341 5.246828 5.240505 6.062902 3.405931 7.517794 3.871351 2.147661 3.401751 7.110333 8.358583 7.568836 5.373636 1.082526 2.154219 8.362268 6.204427 4.486377 5.620222 6.144317 7.679336 8.042232 2.475430 4.293447 6.751264 8.454471 8.104772 9.387663 7.658005 0.000000 10.945030 6.526680 8.221635 6.352785 5.857554 3.248344 5.018973 2.161735 4.586319 5.695194 7.058888 6.418484 7.067683 7.290032 7.167647 8.650152 2.191645 8.536288 3.173777 7.004530 8.542021 9.188234 1.078298 5.749525 6.633757 7.826792 7.488081 6.828920 6.472962 6.811073 9.389592 2.745505 8.947543 9.202052 8.771647 4.184552 9.212287 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2923153 0.1432980 0.1168724 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= 1.03D-06 NBF= 604 NBsUse= 603 1.00D-06 EigRej= 5.34D-07 NBFU= 603 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20605664087 -1580.20605664081 0.000000000053 -1580.20605664 2 1.574840632174e+03 -7.936772625762e+03 2.671144483989e+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. PT1363.700S Mon Dec 13 20:53:30 2021 GINC-DEPAZ11 PAULAPLA 13-Dec-2021 0 Wavefunction triflumizole_E CONF150 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2060566 RMSD=7.812e-10 Dipole=-0.6559279,2.0176285,0.6028629 Quadrupole=-16.4597016,5.8929978,10.5667039,5.7511555,5.7751983,4.105743 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.2102373704 1.5448491437 -0.4280938969 0 -0.4521991681 -1.7054055164 1.6079119539 0 -2.5226303515 -2.3551759393 1.683774297 0 -1.2340668652 -3.0338663633 0.0759175434 0 2.0603749376 1.9068346054 -0.0055840717 0 2.5253474015 -0.8747621368 -0.8015475134 0 0.2501016858 -0.743752569 -1.0710057099 0 4.7022436224 -1.3365101673 -0.7307992477 0 1.2849644456 -0.2876569429 -0.4868593723 0 1.3178820951 0.8212549702 0.5388815716 0 2.2644975768 2.9848320062 0.931311092 0 -1.0176791622 -0.1751553243 -0.8619098222 0 3.404809351 2.7195877129 1.9076009943 0 -1.9471444607 -0.7623626939 0.0151605599 0 -1.4106776718 0.9436219653 -1.6042883404 0 -3.2310381431 -0.2349152517 0.1500081944 0 2.7582031334 -1.8507065902 -1.7696910265 0 3.6134887814 3.9083042867 2.8489326652 0 3.7460149177 -0.6094870043 -0.2121578797 0 -1.5481397063 -1.9540960734 0.8385077965 0 -2.6878709202 1.4750362174 -1.4757914398 0 -3.586820301 0.8775154275 -0.5987294503 0 4.0896638154 -2.1155682187 -1.7088673331 0 1.7701671411 0.4357028936 1.4599045194 0 0.2952741765 1.1305083874 0.7691051833 0 1.327026898 3.1816291935 1.46694651 0 2.49038354 3.8574943722 0.3140671823 0 3.193197967 1.818915032 2.4924047168 0 4.3173352303 2.5254966566 1.3347170071 0 -0.7001491997 1.3972621355 -2.2838575343 0 -3.9375065508 -0.6848957189 0.8333532135 0 1.9677936581 -2.2411736573 -2.3850659209 0 3.845756284 4.8194293397 2.2883450067 0 2.7161115642 4.1018307771 3.4450792125 0 4.4396368118 3.7204594989 3.539522281 0 3.8649204478 0.1164241906 0.5736426736 0 -2.9749330506 2.3455356581 -2.051716393 0 4.6512548173 -2.8161339999 -2.3059849891 Gaussian 16 13-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF150/ #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 CONF150 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 2110.6111621791 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 -0.0399478522 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.111334 0.000000 5.185886 2.171323 0.000000 6.085113 2.173277 2.169382 0.000000 7.291869 4.686649 6.482484 5.938898 0.000000 8.113770 3.919343 5.818121 4.423220 2.930365 0.000000 5.955362 2.931655 4.227711 2.960204 3.381985 2.294889 0.000000 10.327204 5.672207 7.685483 6.226684 4.245550 2.226453 4.504295 0.000000 6.749013 3.068520 4.846036 3.768807 2.376695 1.407931 1.272867 3.582931 0.000000 6.638899 3.264970 5.113710 4.646368 1.423454 2.476125 2.486190 4.209744 1.510931 0.000000 7.732606 5.462285 7.210997 7.014013 1.442746 4.238786 4.687153 5.232515 3.698632 2.393981 0.000000 4.552379 2.959975 3.673946 3.016384 3.813449 3.611943 1.405095 5.838103 2.335698 2.899982 4.896309 0.000000 9.003028 5.877661 7.806271 7.614228 2.475550 4.586097 5.551487 5.009633 4.389841 3.135654 1.524404 5.967255 0.000000 4.020880 2.379296 2.377501 2.381575 4.815107 4.547838 2.451121 6.715688 3.305132 3.666405 5.711281 1.406403 6.659483 0.000000 4.022631 4.272500 4.788514 4.321423 3.941046 4.409445 2.426893 6.582537 3.167204 3.471770 4.909452 1.399013 6.219030 2.412632 0.000000 2.723783 3.465512 2.711049 3.439115 5.710548 5.869484 3.723993 8.057685 4.560993 4.686085 6.417018 2.434442 7.473466 1.394549 2.789304 0.000000 8.765029 4.662188 6.329938 4.554597 4.209294 1.394271 2.829149 2.263402 2.501842 3.813582 5.560719 4.229518 5.901539 5.148833 5.021474 6.493615 0.000000 9.704791 7.041569 8.845379 8.909666 3.816583 6.114555 6.951253 6.442666 5.844281 4.487318 2.519891 7.203660 1.530588 7.795257 7.339126 8.443815 7.431649 0.000000 9.214242 4.705177 6.777751 5.546334 3.035775 1.381224 3.602368 1.308405 2.497159 2.916661 4.052350 4.827381 3.961381 5.699746 5.562522 6.996480 2.223130 5.458780 0.000000 5.220906 1.361953 1.350915 1.358709 5.351696 4.521951 2.888745 6.473904 3.544023 4.000804 6.240018 2.517427 6.893329 1.502443 3.792482 2.502351 5.035671 8.065479 5.562369 0.000000 2.732193 4.962123 4.967966 4.985133 4.989369 5.757934 3.703857 7.941889 4.457409 4.531269 5.709604 2.426834 7.079337 2.788829 1.389293 2.421196 6.388009 8.020671 6.880181 4.291144 0.000000 1.763500 4.622402 4.097880 4.614055 5.770800 6.361620 4.192079 8.580672 5.010432 5.035219 6.404665 2.788883 7.652307 2.398874 2.398148 1.387332 7.005260 8.539116 7.492068 3.773578 1.390819 0.000000 10.076071 5.638952 7.435715 5.689537 4.816525 2.193152 4.126861 1.392409 3.563832 4.621697 6.026264 5.528788 6.076726 6.422343 6.294707 7.783634 1.358911 7.568839 2.150933 6.188701 7.673444 8.313806 0.000000 7.315790 3.089525 5.125157 4.793616 2.096689 2.720621 3.179186 4.066570 2.132736 1.096127 2.649874 3.679138 2.844049 4.164259 4.445788 5.213215 4.078501 4.169676 2.791449 4.136234 5.438072 5.755909 4.682965 0.000000 5.649391 3.050364 4.574626 4.490146 2.078078 3.385452 2.626957 5.268517 2.137318 1.092871 2.709736 2.467552 3.672949 3.029824 2.928856 3.831780 4.625921 4.801289 3.987239 3.594131 3.749322 4.123789 5.574473 1.770669 0.000000 7.000432 5.202752 6.747080 6.864878 2.081165 4.799620 4.796831 6.052748 3.981843 2.536288 1.097491 4.710544 2.173669 5.327565 4.683608 5.846628 6.152113 2.768727 4.800360 5.919222 5.262278 5.807052 6.765963 2.781463 2.399707 0.000000 8.074571 6.424849 8.099610 7.837034 2.022908 4.862106 5.301770 5.741233 4.390535 3.262522 1.092499 5.472814 2.161101 6.412806 5.233452 7.036291 6.082543 2.772993 4.669844 7.096428 5.974447 6.829779 6.505954 3.679716 3.530158 1.771814 0.000000 8.900683 5.147046 7.123736 6.999255 2.744261 4.307208 5.284598 4.756361 4.117647 2.885895 2.158439 5.741013 1.094525 6.262815 6.224524 7.139737 5.640993 2.160857 3.676602 6.281025 7.102943 7.510659 5.825332 2.237040 3.441167 2.528072 3.065111 0.000000 9.738779 6.381507 8.409990 7.956705 2.696854 4.397341 5.746119 4.396545 4.519651 3.540411 2.141931 6.370327 1.094793 7.196871 6.629496 8.124121 5.587432 2.168042 3.542224 7.397079 7.620718 8.302393 5.554703 3.297116 4.294518 3.064301 2.480665 1.761585 0.000000 4.879194 4.983362 5.757111 5.048614 3.615341 4.214637 2.637789 6.250708 3.163674 3.517398 4.652614 2.143655 6.013947 3.391823 1.082799 3.872093 4.772197 7.159493 5.299751 4.658310 2.147104 3.382701 5.967654 4.587245 3.222205 4.621898 4.793898 6.176457 6.288255 0.000000 2.860569 3.713320 2.348388 3.660595 6.587523 6.669140 4.600664 8.804343 5.401385 5.474880 7.207035 3.414549 8.164197 2.153365 3.870275 1.080990 7.277876 9.065185 7.754694 2.705544 3.399859 2.148248 8.540795 5.850286 4.606110 6.562528 7.888012 7.737472 8.871324 4.953066 0.000000 8.347924 4.699711 6.060723 4.115424 4.782936 2.164596 2.630492 3.321480 2.808144 4.283728 6.196574 3.937192 6.715739 4.824387 4.708142 6.122052 1.075127 8.241306 3.247461 4.778664 6.025961 6.615962 2.230550 4.689192 4.910637 6.682468 6.689706 6.463409 6.486777 4.512912 6.903100 0.000000 10.005645 7.842760 9.612326 9.611123 4.114961 6.611712 7.427177 6.909732 6.351515 5.043428 2.776269 7.650032 2.179159 8.359514 7.602932 8.955440 7.882965 1.094694 5.977926 8.779339 8.248756 8.894778 8.008208 4.920512 5.340613 3.114656 2.580722 3.077427 2.528620 7.299419 9.643328 8.672925 0.000000 9.185131 6.865666 8.499385 8.824587 4.141869 6.544976 7.067949 7.138504 6.064316 4.600349 2.787592 7.126286 2.179160 7.561129 7.245743 8.064332 7.913804 1.094591 6.052487 7.851898 7.766469 8.153254 8.191817 4.275070 4.674403 2.586375 3.148633 2.519306 3.082592 7.197656 8.602587 8.647790 1.768920 0.000000 10.658111 7.556533 9.424983 9.476729 4.638739 6.604957 7.664096 6.624013 6.498362 5.211006 3.474931 8.020643 2.176185 8.561997 8.270175 9.272165 7.877364 1.093033 5.771018 8.680411 8.999815 9.467390 7.856672 4.715984 5.617722 3.778128 3.771197 2.503185 2.510789 8.107182 9.844137 8.760812 1.768014 1.767739 0.000000 9.241340 4.798573 6.938444 6.014294 2.607193 2.160568 4.063458 2.124546 2.818531 2.642991 3.304095 5.097608 2.961015 5.904597 5.767112 7.117270 3.253558 4.429280 1.076368 5.801588 6.998934 7.581699 3.200336 2.296822 3.716039 4.078526 3.994038 2.651666 2.566621 5.535857 7.847766 4.232176 5.005879 5.044638 4.702745 0.000000 2.876427 6.013916 6.021226 6.041143 5.452838 6.495100 4.572346 8.616341 5.246828 5.240505 6.062902 3.405931 7.517794 3.871351 2.147661 3.401751 7.110333 8.358583 7.568836 5.373636 1.082526 2.154219 8.362268 6.204427 4.486377 5.620222 6.144317 7.679336 8.042232 2.475430 4.293447 6.751264 8.454471 8.104772 9.387663 7.658005 0.000000 10.945030 6.526680 8.221635 6.352785 5.857554 3.248344 5.018973 2.161735 4.586319 5.695194 7.058888 6.418484 7.067683 7.290032 7.167647 8.650152 2.191645 8.536288 3.173777 7.004530 8.542021 9.188234 1.078298 5.749525 6.633757 7.826792 7.488081 6.828920 6.472962 6.811073 9.389592 2.745505 8.947543 9.202052 8.771647 4.184552 9.212287 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2923153 0.1432980 0.1168724 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= 1.03D-06 NBF= 604 NBsUse= 603 1.00D-06 EigRej= 5.34D-07 NBFU= 603 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 623 623 623 623 623 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.20605664086 -1580.20605664075 0.000000000111 -1580.20605664 2 1.574840632174e+03 -7.936772625762e+03 2.671144483989e+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 4.0762 304.17 0.0330 0.000 89 90 0.68392 89 91 -0.10688 -1580.05625985 2 Singlet-A 4.4478 278.76 0.0696 0.000 88 90 0.68964 3 Singlet-A 4.6969 263.97 0.0585 0.000 86 92 0.18928 89 91 0.64889 4 Singlet-A 4.9354 251.22 0.0052 0.000 87 90 0.68184 87 91 -0.12581 5 Singlet-A 5.0738 244.36 0.0143 0.000 88 91 0.68973 6 Singlet-A 5.2063 238.14 0.5137 0.000 85 90 0.35456 86 90 -0.10577 89 92 0.57966 7 Singlet-A 5.4075 229.28 0.0017 0.000 86 90 0.14699 88 92 0.68363 8 Singlet-A 5.4412 227.86 0.0008 0.000 84 90 0.66160 84 91 -0.20016 9 Singlet-A 5.4436 227.76 0.2577 0.000 85 90 0.13949 86 90 0.65476 86 91 -0.10215 88 92 -0.14989 10 Singlet-A 5.5642 222.83 0.0097 0.000 85 90 0.54925 86 91 0.25622 89 92 -0.30035 PT39765.700S Mon Dec 13 21:21:16 2021 GINC-DEPAZ11 PAULAPLA 13-Dec-2021 0 Electronic spectrum triflumizole_E CONF150 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2060566 RMSD=7.689e-10 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.2102373704 1.5448491437 -0.4280938969 0 -0.4521991681 -1.7054055164 1.6079119539 0 -2.5226303515 -2.3551759393 1.683774297 0 -1.2340668652 -3.0338663633 0.0759175434 0 2.0603749376 1.9068346054 -0.0055840717 0 2.5253474015 -0.8747621368 -0.8015475134 0 0.2501016858 -0.743752569 -1.0710057099 0 4.7022436224 -1.3365101673 -0.7307992477 0 1.2849644456 -0.2876569429 -0.4868593723 0 1.3178820951 0.8212549702 0.5388815716 0 2.2644975768 2.9848320062 0.931311092 0 -1.0176791622 -0.1751553243 -0.8619098222 0 3.404809351 2.7195877129 1.9076009943 0 -1.9471444607 -0.7623626939 0.0151605599 0 -1.4106776718 0.9436219653 -1.6042883404 0 -3.2310381431 -0.2349152517 0.1500081944 0 2.7582031334 -1.8507065902 -1.7696910265 0 3.6134887814 3.9083042867 2.8489326652 0 3.7460149177 -0.6094870043 -0.2121578797 0 -1.5481397063 -1.9540960734 0.8385077965 0 -2.6878709202 1.4750362174 -1.4757914398 0 -3.586820301 0.8775154275 -0.5987294503 0 4.0896638154 -2.1155682187 -1.7088673331 0 1.7701671411 0.4357028936 1.4599045194 0 0.2952741765 1.1305083874 0.7691051833 0 1.327026898 3.1816291935 1.46694651 0 2.49038354 3.8574943722 0.3140671823 0 3.193197967 1.818915032 2.4924047168 0 4.3173352303 2.5254966566 1.3347170071 0 -0.7001491997 1.3972621355 -2.2838575343 0 -3.9375065508 -0.6848957189 0.8333532135 0 1.9677936581 -2.2411736573 -2.3850659209 0 3.845756284 4.8194293397 2.2883450067 0 2.7161115642 4.1018307771 3.4450792125 0 4.4396368118 3.7204594989 3.539522281 0 3.8649204478 0.1164241906 0.5736426736 0 -2.9749330506 2.3455356581 -2.051716393 0 4.6512548173 -2.8161339999 -2.3059849891 Gaussian 16 13-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H15ClF3N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 330.62820959999976 AuxInfo=1/0/N:18,13,21,15,23,17,11,16,10,19,22,14,12,9,20,1,2,3,4,8,7,6,5/E:(17,18,19)/CRV:3.3,4.3,5.3,6.3,8.3,10.3,11.3,12.3,13.3,14.3,20.2,21.2/rA:38ClFFFONN2N2C3CCC3CC3C3C3C3CC3CC3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;;s6s7;s5s9;s5;s7;s11;s12;s12;s14;s6;s13;s6s8;s2s3s4s14;s15;s1s16s21;s8s17;s10;s10;s11;s11;s13;s13;s15;s16;s17;s18;s18;s18;s19;s21;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/triflumizole_E/water/CONF150/ #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 CONF150 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 2110.6111621791 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 -0.0399478522 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.111334 0.000000 5.185886 2.171323 0.000000 6.085113 2.173277 2.169382 0.000000 7.291869 4.686649 6.482484 5.938898 0.000000 8.113770 3.919343 5.818121 4.423220 2.930365 0.000000 5.955362 2.931655 4.227711 2.960204 3.381985 2.294889 0.000000 10.327204 5.672207 7.685483 6.226684 4.245550 2.226453 4.504295 0.000000 6.749013 3.068520 4.846036 3.768807 2.376695 1.407931 1.272867 3.582931 0.000000 6.638899 3.264970 5.113710 4.646368 1.423454 2.476125 2.486190 4.209744 1.510931 0.000000 7.732606 5.462285 7.210997 7.014013 1.442746 4.238786 4.687153 5.232515 3.698632 2.393981 0.000000 4.552379 2.959975 3.673946 3.016384 3.813449 3.611943 1.405095 5.838103 2.335698 2.899982 4.896309 0.000000 9.003028 5.877661 7.806271 7.614228 2.475550 4.586097 5.551487 5.009633 4.389841 3.135654 1.524404 5.967255 0.000000 4.020880 2.379296 2.377501 2.381575 4.815107 4.547838 2.451121 6.715688 3.305132 3.666405 5.711281 1.406403 6.659483 0.000000 4.022631 4.272500 4.788514 4.321423 3.941046 4.409445 2.426893 6.582537 3.167204 3.471770 4.909452 1.399013 6.219030 2.412632 0.000000 2.723783 3.465512 2.711049 3.439115 5.710548 5.869484 3.723993 8.057685 4.560993 4.686085 6.417018 2.434442 7.473466 1.394549 2.789304 0.000000 8.765029 4.662188 6.329938 4.554597 4.209294 1.394271 2.829149 2.263402 2.501842 3.813582 5.560719 4.229518 5.901539 5.148833 5.021474 6.493615 0.000000 9.704791 7.041569 8.845379 8.909666 3.816583 6.114555 6.951253 6.442666 5.844281 4.487318 2.519891 7.203660 1.530588 7.795257 7.339126 8.443815 7.431649 0.000000 9.214242 4.705177 6.777751 5.546334 3.035775 1.381224 3.602368 1.308405 2.497159 2.916661 4.052350 4.827381 3.961381 5.699746 5.562522 6.996480 2.223130 5.458780 0.000000 5.220906 1.361953 1.350915 1.358709 5.351696 4.521951 2.888745 6.473904 3.544023 4.000804 6.240018 2.517427 6.893329 1.502443 3.792482 2.502351 5.035671 8.065479 5.562369 0.000000 2.732193 4.962123 4.967966 4.985133 4.989369 5.757934 3.703857 7.941889 4.457409 4.531269 5.709604 2.426834 7.079337 2.788829 1.389293 2.421196 6.388009 8.020671 6.880181 4.291144 0.000000 1.763500 4.622402 4.097880 4.614055 5.770800 6.361620 4.192079 8.580672 5.010432 5.035219 6.404665 2.788883 7.652307 2.398874 2.398148 1.387332 7.005260 8.539116 7.492068 3.773578 1.390819 0.000000 10.076071 5.638952 7.435715 5.689537 4.816525 2.193152 4.126861 1.392409 3.563832 4.621697 6.026264 5.528788 6.076726 6.422343 6.294707 7.783634 1.358911 7.568839 2.150933 6.188701 7.673444 8.313806 0.000000 7.315790 3.089525 5.125157 4.793616 2.096689 2.720621 3.179186 4.066570 2.132736 1.096127 2.649874 3.679138 2.844049 4.164259 4.445788 5.213215 4.078501 4.169676 2.791449 4.136234 5.438072 5.755909 4.682965 0.000000 5.649391 3.050364 4.574626 4.490146 2.078078 3.385452 2.626957 5.268517 2.137318 1.092871 2.709736 2.467552 3.672949 3.029824 2.928856 3.831780 4.625921 4.801289 3.987239 3.594131 3.749322 4.123789 5.574473 1.770669 0.000000 7.000432 5.202752 6.747080 6.864878 2.081165 4.799620 4.796831 6.052748 3.981843 2.536288 1.097491 4.710544 2.173669 5.327565 4.683608 5.846628 6.152113 2.768727 4.800360 5.919222 5.262278 5.807052 6.765963 2.781463 2.399707 0.000000 8.074571 6.424849 8.099610 7.837034 2.022908 4.862106 5.301770 5.741233 4.390535 3.262522 1.092499 5.472814 2.161101 6.412806 5.233452 7.036291 6.082543 2.772993 4.669844 7.096428 5.974447 6.829779 6.505954 3.679716 3.530158 1.771814 0.000000 8.900683 5.147046 7.123736 6.999255 2.744261 4.307208 5.284598 4.756361 4.117647 2.885895 2.158439 5.741013 1.094525 6.262815 6.224524 7.139737 5.640993 2.160857 3.676602 6.281025 7.102943 7.510659 5.825332 2.237040 3.441167 2.528072 3.065111 0.000000 9.738779 6.381507 8.409990 7.956705 2.696854 4.397341 5.746119 4.396545 4.519651 3.540411 2.141931 6.370327 1.094793 7.196871 6.629496 8.124121 5.587432 2.168042 3.542224 7.397079 7.620718 8.302393 5.554703 3.297116 4.294518 3.064301 2.480665 1.761585 0.000000 4.879194 4.983362 5.757111 5.048614 3.615341 4.214637 2.637789 6.250708 3.163674 3.517398 4.652614 2.143655 6.013947 3.391823 1.082799 3.872093 4.772197 7.159493 5.299751 4.658310 2.147104 3.382701 5.967654 4.587245 3.222205 4.621898 4.793898 6.176457 6.288255 0.000000 2.860569 3.713320 2.348388 3.660595 6.587523 6.669140 4.600664 8.804343 5.401385 5.474880 7.207035 3.414549 8.164197 2.153365 3.870275 1.080990 7.277876 9.065185 7.754694 2.705544 3.399859 2.148248 8.540795 5.850286 4.606110 6.562528 7.888012 7.737472 8.871324 4.953066 0.000000 8.347924 4.699711 6.060723 4.115424 4.782936 2.164596 2.630492 3.321480 2.808144 4.283728 6.196574 3.937192 6.715739 4.824387 4.708142 6.122052 1.075127 8.241306 3.247461 4.778664 6.025961 6.615962 2.230550 4.689192 4.910637 6.682468 6.689706 6.463409 6.486777 4.512912 6.903100 0.000000 10.005645 7.842760 9.612326 9.611123 4.114961 6.611712 7.427177 6.909732 6.351515 5.043428 2.776269 7.650032 2.179159 8.359514 7.602932 8.955440 7.882965 1.094694 5.977926 8.779339 8.248756 8.894778 8.008208 4.920512 5.340613 3.114656 2.580722 3.077427 2.528620 7.299419 9.643328 8.672925 0.000000 9.185131 6.865666 8.499385 8.824587 4.141869 6.544976 7.067949 7.138504 6.064316 4.600349 2.787592 7.126286 2.179160 7.561129 7.245743 8.064332 7.913804 1.094591 6.052487 7.851898 7.766469 8.153254 8.191817 4.275070 4.674403 2.586375 3.148633 2.519306 3.082592 7.197656 8.602587 8.647790 1.768920 0.000000 10.658111 7.556533 9.424983 9.476729 4.638739 6.604957 7.664096 6.624013 6.498362 5.211006 3.474931 8.020643 2.176185 8.561997 8.270175 9.272165 7.877364 1.093033 5.771018 8.680411 8.999815 9.467390 7.856672 4.715984 5.617722 3.778128 3.771197 2.503185 2.510789 8.107182 9.844137 8.760812 1.768014 1.767739 0.000000 9.241340 4.798573 6.938444 6.014294 2.607193 2.160568 4.063458 2.124546 2.818531 2.642991 3.304095 5.097608 2.961015 5.904597 5.767112 7.117270 3.253558 4.429280 1.076368 5.801588 6.998934 7.581699 3.200336 2.296822 3.716039 4.078526 3.994038 2.651666 2.566621 5.535857 7.847766 4.232176 5.005879 5.044638 4.702745 0.000000 2.876427 6.013916 6.021226 6.041143 5.452838 6.495100 4.572346 8.616341 5.246828 5.240505 6.062902 3.405931 7.517794 3.871351 2.147661 3.401751 7.110333 8.358583 7.568836 5.373636 1.082526 2.154219 8.362268 6.204427 4.486377 5.620222 6.144317 7.679336 8.042232 2.475430 4.293447 6.751264 8.454471 8.104772 9.387663 7.658005 0.000000 10.945030 6.526680 8.221635 6.352785 5.857554 3.248344 5.018973 2.161735 4.586319 5.695194 7.058888 6.418484 7.067683 7.290032 7.167647 8.650152 2.191645 8.536288 3.173777 7.004530 8.542021 9.188234 1.078298 5.749525 6.633757 7.826792 7.488081 6.828920 6.472962 6.811073 9.389592 2.745505 8.947543 9.202052 8.771647 4.184552 9.212287 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2923153 0.1432980 0.1168724 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= 1.05D-06 NBF= 1040 NBsUse= 1037 1.00D-06 EigRej= 8.53D-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= 1162 1162 1162 1162 1162 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1580.21037112052 -1580.24805579700 -0.037684676478 -1580.28592047713 -0.037864680134 -1580.28646404542 -0.000543568283 -1580.28650455621 -0.000040510789 -1580.28650789262 -0.000003336416 -1580.28650906798 -0.000001175357 -1580.28650910448 -0.000000036502 -1580.28650911135 -0.000000006865 -1580.28650911152 -0.000000000172 -1580.28650911170 -0.000000000181 -1580.28650911183 -0.000000000129 -1580.28650911 12 1.574458422339e+03 -7.936951808888e+03 2.671625424479e+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. PT36015.500S Mon Dec 13 21:46:21 2021 GINC-DEPAZ11 PAULAPLA 13-Dec-2021 0 Single Point triflumizole_E CONF150 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1580.2865091 RMSD=4.200e-09 Dipole=-0.5758133,1.9561378,0.5825339 Quadrupole=-16.3883999,5.8915409,10.496859,5.9133825,5.6229637,3.949615 PG=C01 [X(C15H15Cl1F3N3O1)] 0 -5.2102373704 1.5448491437 -0.4280938969 0 -0.4521991681 -1.7054055164 1.6079119539 0 -2.5226303515 -2.3551759393 1.683774297 0 -1.2340668652 -3.0338663633 0.0759175434 0 2.0603749376 1.9068346054 -0.0055840717 0 2.5253474015 -0.8747621368 -0.8015475134 0 0.2501016858 -0.743752569 -1.0710057099 0 4.7022436224 -1.3365101673 -0.7307992477 0 1.2849644456 -0.2876569429 -0.4868593723 0 1.3178820951 0.8212549702 0.5388815716 0 2.2644975768 2.9848320062 0.931311092 0 -1.0176791622 -0.1751553243 -0.8619098222 0 3.404809351 2.7195877129 1.9076009943 0 -1.9471444607 -0.7623626939 0.0151605599 0 -1.4106776718 0.9436219653 -1.6042883404 0 -3.2310381431 -0.2349152517 0.1500081944 0 2.7582031334 -1.8507065902 -1.7696910265 0 3.6134887814 3.9083042867 2.8489326652 0 3.7460149177 -0.6094870043 -0.2121578797 0 -1.5481397063 -1.9540960734 0.8385077965 0 -2.6878709202 1.4750362174 -1.4757914398 0 -3.586820301 0.8775154275 -0.5987294503 0 4.0896638154 -2.1155682187 -1.7088673331 0 1.7701671411 0.4357028936 1.4599045194 0 0.2952741765 1.1305083874 0.7691051833 0 1.327026898 3.1816291935 1.46694651 0 2.49038354 3.8574943722 0.3140671823 0 3.193197967 1.818915032 2.4924047168 0 4.3173352303 2.5254966566 1.3347170071 0 -0.7001491997 1.3972621355 -2.2838575343 0 -3.9375065508 -0.6848957189 0.8333532135 0 1.9677936581 -2.2411736573 -2.3850659209 0 3.845756284 4.8194293397 2.2883450067 0 2.7161115642 4.1018307771 3.4450792125 0 4.4396368118 3.7204594989 3.539522281 0 3.8649204478 0.1164241906 0.5736426736 0 -2.9749330506 2.3455356581 -2.051716393 0 4.6512548173 -2.8161339999 -2.3059849891