Gaussian 16 GINC-DEPAZ04 PAULAPLA Optimization mefentrifluconazole CONF64 water EM64L-G16RevC.01 14-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 102 102 692 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C18H15ClF3N3O2)] C1[X(C18H15ClF3N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 382.65970959999976 0 1 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2644755/Gau-3069.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2644755/" chk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/water/CONF64 #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 mefentrifluconazole CONF64 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 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 22 22 23 23 24 24 25 25 26 26 27 19 19 19 10 35 18 22 8 12 20 21 20 21 11 12 13 14 15 28 29 30 31 32 16 19 17 33 18 34 18 36 37 38 23 24 25 39 26 40 27 41 27 42 1.7321 1.3436 1.3344 1.3381 1.4068 0.9709 1.365 1.3719 1.337 1.4453 1.3301 1.3093 1.3133 1.3428 1.5351 1.5457 1.5244 1.4044 1.3963 1.0907 1.0869 1.0895 1.0914 1.0892 1.3961 1.5123 1.379 1.081 1.3828 1.08 1.3833 1.0818 1.0781 1.0782 1.3883 1.3857 1.3857 1.0822 1.3862 1.0817 1.3863 1.0809 1.385 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 107.9141 121.216 120.8346 109.4446 129.3368 102.6864 102.2223 112.922 107.8391 107.5819 110.6196 109.8727 107.8249 126.7444 116.7251 116.5198 111.982 109.2979 107.5553 108.1172 112.9712 106.7487 111.0877 110.6575 110.8791 108.0091 107.8248 108.2624 120.3543 124.713 114.9088 123.3954 119.8321 116.7678 120.9172 119.997 119.0858 118.9297 120.366 120.6963 123.5444 116.7553 119.6762 105.1511 105.1871 111.0924 108.4993 112.8111 113.4975 110.5924 123.0425 126.3564 115.0438 121.5194 123.4368 122.0416 117.2016 120.6548 119.5479 121.1617 119.2884 119.8415 120.1854 119.9701 119.6144 119.6568 120.7262 119.3879 119.7915 120.8193 119.5091 119.5424 120.948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 35 35 35 22 22 18 18 12 20 8 8 8 20 20 20 8 8 12 12 7 7 21 21 20 20 5 5 12 12 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 10 10 15 15 10 10 14 14 11 11 19 19 11 11 11 16 16 16 11 11 33 33 14 14 34 34 15 15 36 36 6 6 24 24 6 6 23 23 22 22 39 39 22 22 40 40 23 23 41 41 24 24 42 42 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 10 10 10 18 18 22 22 8 8 12 12 12 12 12 12 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 11 12 13 16 17 23 24 21 21 10 28 29 10 28 29 9 37 9 37 9 38 7 37 8 38 14 15 14 15 14 15 7 28 29 7 28 29 7 28 29 30 31 32 30 31 32 30 31 32 16 19 16 19 17 33 17 33 18 34 18 34 2 3 4 2 3 4 18 36 18 36 6 17 6 17 6 16 6 16 25 39 25 39 26 40 26 40 27 41 27 41 27 42 27 42 1 26 1 26 1 25 1 25 -74.0039 48.5269 164.5863 -26.2415 155.5534 -49.9024 133.7484 -174.3063 -0.7838 52.4768 -67.3016 177.1661 -119.6176 120.604 5.0716 1.1018 -179.9112 173.907 -7.106 0.239 -179.66 -0.8802 -179.8259 0.3913 -179.7119 -19.5575 161.6789 -140.5206 40.7158 100.5473 -78.2164 -70.9511 49.5165 167.4216 52.9833 173.4509 -68.644 173.1487 -66.3838 51.5214 179.8896 -60.1424 60.0067 56.5933 176.5613 -63.2896 -64.0416 55.9263 176.0755 176.272 -5.5996 -4.9622 173.1662 -177.886 2.9327 3.2212 -175.9601 2.8362 -177.1208 -175.4675 4.5754 -164.9822 -47.1988 76.7322 13.2371 131.0205 -105.0485 0.8069 179.7848 -179.9885 -1.0106 -176.798 1.3573 3.1595 -178.6853 175.1376 -3.1406 -3.8369 177.8849 -176.5525 2.9389 -0.3271 179.1644 176.0555 -3.3164 -0.3473 -179.7192 0.5643 179.9853 -178.9368 0.4843 0.7743 -179.6272 -179.8525 -0.254 179.6121 -0.1335 0.1974 -179.5483 179.7157 -0.5387 0.1214 179.867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 719 A 692 A 1109 719 2677.3151101265 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 692 RedAO= T EigKep= 1.39D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 9.53D-07 NBFU= 689 Berny optimization. local minimum Step number 35 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00055 0.00324 0.00430 0.00592 0.00795 0.01029 0.01377 0.01584 0.01645 0.01860 0.01946 0.02123 0.02168 0.02246 0.02256 0.02264 0.02268 0.02274 0.02277 0.02282 0.02296 0.02307 0.02340 0.02360 0.02518 0.02637 0.02665 0.02915 0.04396 0.04946 0.05187 0.05520 0.05698 0.05791 0.06081 0.06429 0.07636 0.07866 0.09571 0.11125 0.11935 0.13032 0.14647 0.15479 0.15607 0.15761 0.15931 0.15975 0.15996 0.16007 0.16010 0.16015 0.16108 0.16176 0.17080 0.17863 0.19511 0.20822 0.21284 0.22206 0.22756 0.22897 0.23112 0.23794 0.24210 0.24252 0.24574 0.24998 0.25107 0.25217 0.26188 0.27462 0.27608 0.27927 0.28510 0.29859 0.30910 0.31418 0.33668 0.34631 0.34734 0.34871 0.35015 0.35131 0.35557 0.35751 0.35769 0.35803 0.35859 0.35883 0.36053 0.36213 0.36237 0.37908 0.38518 0.40831 0.42195 0.43434 0.43637 0.44980 0.45480 0.46588 0.47452 0.47582 0.47941 0.48067 0.48206 0.49933 0.50306 0.51121 0.51491 0.53093 0.54186 0.55740 0.57171 0.57271 0.58482 0.61078 0.64897 0.74651 -4.09034590e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.33933 2.57434 2.55681 2.56767 2.70132 1.83672 2.61603 2.63862 2.57820 2.75752 2.53482 2.49988 2.51149 2.56922 2.91839 2.93378 2.89155 2.66825 2.65272 2.05982 2.05451 2.06214 2.06538 2.06160 2.64764 2.86703 2.61914 2.04270 2.62174 2.03954 2.62379 2.04662 2.03710 2.03859 2.63045 2.62444 2.62988 2.04683 2.63471 2.04626 2.63152 2.04522 2.62780 2.04531 1.88390 2.07594 2.11609 1.90709 2.25204 1.79492 1.79407 1.96740 1.86903 1.85806 1.95130 1.92075 1.89328 2.20602 2.04453 2.03188 1.96165 1.89932 1.87261 1.87152 1.96725 1.88961 1.92968 1.91771 1.91164 1.90374 1.89940 1.90133 2.10683 2.17365 2.00252 2.15064 2.08569 2.04680 2.10504 2.09540 2.08273 2.07729 2.11147 2.09441 2.14844 2.04115 2.09332 1.83075 1.82811 1.95139 1.88090 1.97648 1.98386 1.92843 2.14255 2.21216 2.00009 2.12533 2.15776 2.09770 2.06499 2.11920 2.08392 2.09335 2.10590 2.08454 2.09072 2.10792 2.07696 2.10096 2.10525 2.07631 2.10049 2.10637 2.07770 2.08008 2.12541 -1.23573 0.91740 2.93995 -0.35693 2.81034 -1.17288 2.02267 -3.03062 -0.01275 0.97079 -1.09945 -3.14032 -2.02027 2.19268 0.15181 0.01884 -3.13175 3.02419 -0.12641 0.00286 -3.13459 -0.01589 3.13515 0.00796 -3.13787 -0.39892 2.78598 -2.50561 0.67929 1.67235 -1.42594 -1.23715 0.84935 2.92719 0.92588 3.01238 -1.19297 3.04703 -1.14965 0.92818 3.12588 -1.05504 1.03290 0.98868 3.09094 -1.10430 -1.15113 0.95114 3.03908 3.12979 -0.03323 -0.05484 3.06533 -3.13970 0.01264 0.04082 -3.09003 0.02931 -3.11927 -3.09285 0.04175 -2.92869 -0.86504 1.28915 0.19262 2.25627 -1.87272 0.00027 3.13749 3.13135 -0.01463 -3.10124 0.01394 0.04729 -3.12071 3.08826 -0.02852 -0.04900 3.11741 -3.09066 0.05586 -0.00474 -3.14140 3.08581 -0.05664 -0.00113 3.13961 0.00553 3.14081 -3.14103 -0.00575 0.00603 -3.14058 -3.13470 0.00188 3.14004 -0.00058 0.00477 -3.13585 3.13732 -0.00524 0.00076 3.14138 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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0.00010 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 0.00006 0.00005 0.00006 -0.00006 -0.00011 -0.00008 -0.00012 0.00005 0.00006 0.00007 0.00008 0.00003 -0.00001 0.00007 0.00003 0.00009 0.00009 0.00011 0.00005 0.00005 0.00007 -0.00000 -0.00001 -0.00001 -0.00002 -0.00003 0.00004 0.00001 0.00008 0.00001 -0.00005 0.00002 -0.00005 0.00002 0.00000 0.00005 0.00003 -0.00002 -0.00001 -0.00005 -0.00004 -0.00001 0.00000 0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00001 -0.00004 -0.00003 -0.00005 -0.00004 0.00004 0.00003 0.00005 0.00003 0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00003 0.00001 -0.00001 -0.00000 -0.00003 -0.00000 -0.00001 0.00002 0.00004 -0.00000 -0.00001 -0.00002 -0.00002 0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00010 -0.00010 -0.00010 -0.00018 -0.00024 0.00016 0.00014 -0.00002 -0.00003 -0.00007 -0.00007 -0.00008 -0.00006 -0.00006 -0.00007 0.00002 0.00000 0.00001 -0.00001 0.00003 0.00001 -0.00000 0.00002 -0.00002 0.00000 0.00010 0.00009 0.00007 0.00006 0.00011 0.00010 0.00010 0.00010 0.00010 0.00010 0.00010 0.00011 0.00008 0.00008 0.00008 0.00004 0.00003 0.00003 0.00004 0.00003 0.00004 0.00007 0.00006 0.00007 -0.00010 -0.00017 -0.00009 -0.00016 0.00008 0.00009 0.00007 0.00008 0.00003 -0.00001 0.00010 0.00005 0.00016 0.00015 0.00016 0.00009 0.00008 0.00010 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00005 0.00002 0.00009 -0.00000 -0.00006 0.00001 -0.00006 0.00005 0.00002 0.00006 0.00003 -0.00005 -0.00004 -0.00006 -0.00005 -0.00001 0.00001 0.00002 0.00004 0.00001 0.00000 -0.00000 -0.00001 -0.00006 -0.00004 -0.00008 -0.00006 0.00006 0.00004 0.00007 0.00005 3.33934 2.57435 2.55682 2.56767 2.70131 1.83672 2.61601 2.63862 2.57821 2.75752 2.53482 2.49988 2.51149 2.56922 2.91838 2.93380 2.89154 2.66823 2.65272 2.05982 2.05451 2.06214 2.06538 2.06160 2.64765 2.86703 2.61912 2.04270 2.62173 2.03955 2.62379 2.04662 2.03710 2.03859 2.63046 2.62442 2.62987 2.04683 2.63472 2.04626 2.63153 2.04522 2.62778 2.04531 1.88390 2.07591 2.11610 1.90707 2.25204 1.79493 1.79407 1.96739 1.86906 1.85807 1.95129 1.92075 1.89326 2.20602 2.04452 2.03189 1.96168 1.89931 1.87260 1.87150 1.96724 1.88963 1.92966 1.91770 1.91165 1.90375 1.89940 1.90133 2.10683 2.17365 2.00252 2.15063 2.08568 2.04683 2.10502 2.09542 2.08273 2.07729 2.11150 2.09439 2.14842 2.04115 2.09334 1.83074 1.82810 1.95139 1.88089 1.97649 1.98388 1.92844 2.14255 2.21216 2.00008 2.12534 2.15776 2.09768 2.06499 2.11921 2.08391 2.09336 2.10590 2.08453 2.09074 2.10791 2.07696 2.10097 2.10524 2.07631 2.10048 2.10638 2.07767 2.08010 2.12541 -1.23583 0.91731 2.93985 -0.35711 2.81010 -1.17272 2.02281 -3.03064 -0.01278 0.97071 -1.09951 -3.14040 -2.02033 2.19263 0.15174 0.01886 -3.13175 3.02420 -0.12642 0.00288 -3.13458 -0.01589 3.13516 0.00794 -3.13787 -0.39882 2.78608 -2.50554 0.67935 1.67246 -1.42584 -1.23705 0.84945 2.92728 0.92598 3.01248 -1.19287 3.04711 -1.14957 0.92826 3.12591 -1.05502 1.03294 0.98871 3.09097 -1.10426 -1.15106 0.95119 3.03914 3.12969 -0.03340 -0.05493 3.06517 -3.13962 0.01273 0.04089 -3.08995 0.02934 -3.11928 -3.09275 0.04181 -2.92854 -0.86489 1.28931 0.19271 2.25636 -1.87263 0.00028 3.13748 3.13134 -0.01464 -3.10126 0.01399 0.04731 -3.12062 3.08825 -0.02858 -0.04899 3.11736 -3.09062 0.05587 -0.00467 -3.14137 3.08576 -0.05668 -0.00120 3.13955 0.00552 3.14082 -3.14101 -0.00571 0.00604 -3.14058 -3.13470 0.00187 3.13998 -0.00063 0.00469 -3.13591 3.13738 -0.00520 0.00083 3.14144 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000687 0.000137 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.494991e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 22 22 23 23 24 24 25 25 26 26 27 19 19 19 10 35 18 22 8 12 20 21 20 21 11 12 13 14 15 28 29 30 31 32 16 19 17 33 18 34 18 36 37 38 23 24 25 39 26 40 27 41 27 42 1.7671 1.3623 1.353 1.3588 1.4295 0.9719 1.3843 1.3963 1.3643 1.4592 1.3414 1.3229 1.329 1.3596 1.5443 1.5525 1.5301 1.412 1.4038 1.09 1.0872 1.0912 1.093 1.091 1.4011 1.5172 1.386 1.0809 1.3874 1.0793 1.3884 1.083 1.078 1.0788 1.392 1.3888 1.3917 1.0831 1.3942 1.0828 1.3925 1.0823 1.3906 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 107.9396 118.9426 121.243 109.268 129.0325 102.8416 102.7926 112.7235 107.0875 106.4588 111.8013 110.0509 108.477 126.3959 117.1432 116.418 112.3941 108.8228 107.2928 107.2303 112.7151 108.2668 110.5623 109.8767 109.529 109.0764 108.8276 108.9381 120.7128 124.541 114.736 123.2228 119.5014 117.2731 120.6099 120.0576 119.3314 119.02 120.9786 120.0009 123.0963 116.949 119.9384 104.8941 104.7432 111.8066 107.7678 113.2439 113.6668 110.4911 122.7593 126.7472 114.5965 121.7725 123.6306 120.1891 118.3151 121.4214 119.4 119.9403 120.6591 119.4352 119.7896 120.7751 119.0011 120.3762 120.6217 118.964 120.3492 120.6862 119.0432 119.1801 121.7767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 35 35 35 22 22 18 18 12 20 8 8 8 20 20 20 8 8 12 12 7 7 21 21 20 20 5 5 12 12 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 10 10 15 15 10 10 14 14 11 11 19 19 11 11 11 16 16 16 11 11 33 33 14 14 34 34 15 15 36 36 6 6 24 24 6 6 23 23 22 22 39 39 22 22 40 40 23 23 41 41 24 24 42 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 10 10 10 18 18 22 22 8 8 12 12 12 12 12 12 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 11 12 13 16 17 23 24 21 21 10 28 29 10 28 29 9 37 9 37 9 38 7 37 8 38 14 15 14 15 14 15 7 28 29 7 28 29 7 28 29 30 31 32 30 31 32 30 31 32 16 19 16 19 17 33 17 33 18 34 18 34 2 3 4 2 3 4 18 36 18 36 6 17 6 17 6 16 6 16 25 39 25 39 26 40 26 40 27 41 27 41 27 42 27 42 1 26 1 26 1 25 1 -70.8018 52.5634 168.4469 -20.4505 161.0205 -67.2009 115.8906 -173.6419 -0.7307 55.6219 -62.9938 -179.9271 -115.7529 125.6314 8.6982 1.0797 -179.4362 173.2731 -7.2428 0.1637 -179.5986 -0.9107 179.6308 0.4559 -179.7868 -22.8564 159.6251 -143.561 38.9205 95.8183 -81.7002 -70.8835 48.6641 167.7154 53.0488 172.5964 -68.3523 174.5822 -65.8703 53.181 179.0996 -60.4495 59.1809 56.647 177.0978 -63.2718 -65.9548 54.4961 174.1264 179.3238 -1.9038 -3.1419 175.6305 -179.8917 0.724 2.3386 -177.0458 1.6793 -178.721 -177.2073 2.3923 -167.8019 -49.563 73.863 11.0361 129.275 -107.299 0.0157 179.7648 179.4129 -0.838 -177.688 0.7989 2.7095 -178.8037 176.9441 -1.6338 -2.8075 178.6146 -177.082 3.2005 -0.2714 -179.9889 176.8037 -3.2453 -0.0648 179.8862 0.3168 179.9551 -179.9677 -0.3294 0.3457 -179.9417 -179.6049 0.1077 179.9108 -0.0335 0.2734 -179.6708 179.7554 -0.3004 0.0438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0497131386 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 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.958972 0.000000 8.820332 2.126778 0.000000 8.771253 2.130235 2.168973 0.000000 10.723175 4.171002 2.661600 2.706096 0.000000 5.856771 4.806273 5.824895 5.626896 6.461266 0.000000 11.314951 5.924068 5.145608 4.478721 2.959189 6.028295 0.000000 11.208782 5.545791 4.945737 3.792672 2.808338 6.334063 1.337017 0.000000 11.251189 6.802573 6.633590 5.424654 4.811469 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AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.706835 0.000000 8.601003 2.152662 0.000000 8.575686 2.155026 2.190627 0.000000 10.568956 4.188026 2.676422 2.678810 0.000000 5.912283 4.837127 5.857374 5.681181 6.517453 0.000000 11.365314 6.019994 5.213002 4.525302 2.978726 6.192288 0.000000 11.287931 5.704043 5.074277 3.896655 2.857376 6.563962 1.364325 0.000000 11.383540 6.917453 6.721807 5.491257 4.837593 6.170264 2.194013 2.257355 0.000000 10.350304 4.512882 3.128181 3.475741 1.429478 5.748638 2.503131 3.022986 4.481819 0.000000 8.953355 3.715105 3.025691 3.208527 2.476678 4.211091 2.956922 3.445681 4.352351 1.544345 0.000000 11.481431 5.884237 4.641077 4.588979 2.399541 6.396228 1.459215 2.460867 3.614723 1.552488 2.564390 0.000000 10.798409 5.088849 3.325127 4.466451 2.371537 6.435714 3.814501 4.469171 5.878094 1.530143 2.519269 2.501457 0.000000 7.748823 2.386029 2.398462 2.408942 2.979731 3.708689 4.006254 4.102603 5.044276 2.639396 1.411974 3.841821 3.484022 0.000000 9.023692 4.755083 4.325827 4.484855 3.725289 3.633869 3.167353 4.010814 4.201112 2.516663 1.403759 2.908844 3.232471 2.393308 0.000000 6.553497 2.620873 3.481887 3.335603 4.362412 2.436934 4.902478 5.032657 5.474262 3.905915 2.444878 4.930616 4.678799 1.401073 2.753435 0.000000 8.041459 4.893206 5.014217 5.058660 4.906160 2.363547 4.254129 4.970811 4.727379 3.826660 2.454275 4.245840 4.488871 2.793760 1.385988 2.403178 0.000000 6.731847 3.996289 4.668665 4.578438 5.156237 1.384342 5.003262 5.404553 5.327671 4.369053 2.828939 5.092757 5.090372 2.422254 2.390781 1.387365 1.388447 0.000000 7.840186 1.362282 1.353006 1.358753 2.844892 4.893536 4.772840 4.517654 5.911529 3.188831 2.593202 4.559268 3.888489 1.517165 3.829693 2.458396 4.304466 3.759219 0.000000 11.406641 6.721438 6.218155 5.406949 4.235192 5.938807 1.341367 2.206455 1.329025 3.581785 3.599495 2.528614 4.830458 4.594329 3.317607 5.166687 4.087244 4.947806 5.595917 0.000000 11.291269 6.284360 6.041455 4.584885 4.093183 6.514570 2.100871 1.322878 1.359574 4.140399 4.202907 3.500238 5.624541 4.715765 4.492085 5.348620 5.170099 5.549024 5.257551 2.101172 0.000000 4.517246 4.658930 6.063599 5.928845 7.204877 1.396299 7.286479 7.498767 7.288957 6.613948 5.079710 7.457943 7.233878 4.243508 4.772292 2.849839 3.621801 2.395182 5.098646 7.148004 7.473143 0.000000 4.023105 4.627607 5.948851 6.260689 7.493325 2.417012 7.994771 8.258216 8.305399 6.905513 5.438927 7.932875 7.259487 4.545542 5.242151 3.285186 4.218980 3.072037 5.223809 8.015132 8.416204 1.391972 0.000000 4.025102 5.171900 6.862407 6.357665 7.963918 2.391228 7.932505 7.965930 7.619165 7.525197 6.010736 8.306552 8.309389 5.074274 5.784396 3.697388 4.656297 3.417794 5.755836 7.712566 7.758528 1.388793 2.425274 0.000000 2.729659 5.109593 6.660738 6.967316 8.490332 3.682778 9.213326 9.362568 9.490939 8.045782 6.622530 9.161416 8.367653 5.580482 6.564040 4.365634 5.587949 4.379050 5.978088 9.280414 9.510061 2.403387 1.391673 2.799307 0.000000 2.729914 5.615138 7.496126 7.061750 8.915604 3.667849 9.164401 9.110970 8.899773 8.590267 7.105915 9.492742 9.300431 6.025726 7.009782 4.689717 5.929025 4.632419 6.455801 9.024249 8.937302 2.403281 2.799771 1.394228 2.431533 0.000000 1.767095 5.570443 7.387802 7.326531 9.136167 4.145330 9.724117 9.732390 9.737455 8.802737 7.351792 9.857304 9.306974 6.224994 7.323286 4.946872 6.296369 4.997792 6.538063 9.713141 9.726816 2.750152 2.398975 2.399021 1.392542 1.390571 0.000000 12.391028 6.487378 5.013371 5.014954 2.518055 7.455908 2.084179 2.770403 4.213317 2.144964 3.478197 1.090012 2.743312 4.664162 3.967070 5.861056 5.321632 6.132798 5.128115 3.233431 3.924165 8.477344 8.905517 9.314558 10.098932 10.467684 10.804801 0.000000 11.708318 6.519379 5.313316 5.466734 3.357658 6.355950 2.062638 3.325677 3.912951 2.212637 2.912432 1.087200 2.721315 4.309761 2.763967 5.229110 4.049400 5.125580 5.249210 2.631864 4.147868 7.519623 7.973524 8.455734 9.269194 9.692629 10.036431 1.764378 0.000000 10.823298 5.650313 4.093748 5.264445 3.331568 6.201661 4.105428 5.007515 6.054356 2.169111 2.736134 2.787860 1.091235 3.830327 2.961736 4.804305 4.136566 4.933810 4.538951 4.888196 6.041112 7.090999 7.086480 8.258678 8.266575 9.297844 9.281447 3.196156 2.568498 0.000000 11.836641 5.908815 3.977953 5.051694 2.620508 7.497558 4.081609 4.690494 6.256167 2.161733 3.471371 2.682686 1.092953 4.448418 4.174116 5.707066 5.488030 6.143251 4.673106 5.195999 5.930669 8.312350 8.345660 9.362647 9.435929 10.353687 10.367660 2.474808 2.942968 1.779026 0.000000 10.233807 4.484164 2.595472 4.193951 2.604134 6.405641 4.638950 5.105435 6.617101 2.155822 2.774417 3.454625 1.090953 3.318051 3.673256 4.489516 4.752836 5.095150 3.431442 5.669355 6.256916 7.013755 6.869505 8.102561 7.862073 8.967293 8.841101 3.699395 3.759930 1.774644 1.777266 0.000000 10.018446 5.750329 5.062783 5.297502 4.036298 4.474644 2.987852 4.115642 4.147275 2.676001 2.152547 2.569036 3.200663 3.381687 1.080949 3.833751 2.112450 3.355217 4.729333 3.030667 4.619785 5.697829 6.157977 6.721869 7.508503 7.982303 8.303839 3.586825 2.047823 2.712787 3.978578 3.892454 0.000000 5.651312 2.205450 3.703538 3.435386 5.024949 2.681377 5.806500 5.758734 6.244264 4.788463 3.421129 5.891262 5.526309 2.154677 3.832683 1.079280 3.376905 2.134623 2.614866 6.084897 6.010432 2.543908 2.886559 3.164427 3.703332 3.930215 4.137897 6.771072 6.263720 5.730229 6.533406 5.189194 4.912854 0.000000 10.622681 4.335437 3.233957 2.494598 0.971948 6.504527 2.551054 2.055002 4.154554 1.960609 2.724961 2.482584 3.216089 3.136986 3.888491 4.417266 4.987337 5.193662 3.038194 3.772448 3.252287 7.216119 7.667483 7.836233 8.661997 8.818429 9.177361 2.642557 3.535515 4.076458 3.454394 3.534279 4.227311 5.044121 0.000000 8.404549 5.933795 6.067950 6.123143 5.844979 2.574979 4.811545 5.661192 5.046679 4.669917 3.432189 4.848467 5.234132 3.876697 2.153869 3.384733 1.083026 2.145809 5.386521 4.390887 5.726594 3.927455 4.566307 4.933828 5.950736 6.239907 6.646791 5.922569 4.444501 4.709905 6.185449 5.585822 2.439019 4.269796 5.910755 0.000000 11.619424 7.290132 6.750169 6.190594 4.888072 5.907283 2.127485 3.233503 2.154683 3.970489 3.901554 2.855550 4.991210 5.017383 3.251000 5.468562 3.922636 5.002392 6.187622 1.077988 3.157525 7.213868 8.051793 7.872125 9.377454 9.227109 9.884176 3.607796 2.518901 4.811953 5.381467 5.889674 2.691139 6.453663 4.586515 3.982372 0.000000 11.398443 6.509182 6.477297 4.740342 4.699709 7.006013 3.140797 2.101578 2.153322 4.978840 4.990298 4.485186 6.483348 5.269559 5.382750 5.824719 5.946494 6.135028 5.612117 3.143747 1.078777 7.840590 8.836090 7.952935 9.833682 9.052123 9.914218 4.822617 5.200071 6.982747 6.775892 7.024162 5.617904 6.332213 3.770085 6.531100 4.171517 0.000000 4.885249 4.655907 5.611894 6.259197 7.154077 2.648995 7.754009 8.151322 8.304070 6.452834 5.056244 7.510875 6.610744 4.326542 4.812292 3.253505 3.893373 2.982174 5.085066 7.844639 8.443131 2.148428 1.083137 3.401119 2.155747 3.882802 3.388353 8.460823 7.471139 6.346264 7.693143 6.200988 5.654237 3.119863 7.449086 4.232269 7.804864 8.973826 0.000000 4.888691 5.574985 7.221134 6.427420 7.999969 2.605899 7.638153 7.617917 7.044283 7.576878 6.091732 8.191637 8.517729 5.261570 5.805322 3.956593 4.690518 3.584017 6.012851 7.287154 7.242966 2.143718 3.400302 1.082832 3.881997 2.159016 3.388618 9.204183 8.353754 8.486941 9.537758 8.428583 6.691830 3.562305 7.750985 4.905968 7.472279 7.368895 4.284867 0.000000 2.868089 5.488074 6.899662 7.480992 8.930705 4.564429 9.884356 10.066347 10.332690 8.496588 7.151631 9.697511 8.644644 6.124290 7.148881 5.039962 6.260399 5.131455 6.405046 10.037108 10.316981 3.388727 2.152063 3.881567 1.082284 3.410043 2.155430 10.593773 9.789472 8.527844 9.691387 8.040902 8.063375 4.403384 9.198632 6.630781 10.114176 10.673846 2.491287 4.964278 0.000000 2.870494 6.297516 8.274227 7.631511 9.632038 4.542144 9.800180 9.645417 9.352656 9.388947 7.926910 10.242494 10.189275 6.826542 7.859534 5.528052 6.790984 5.508971 7.174572 9.612044 9.363670 3.387921 3.882087 2.154120 3.410837 1.082332 2.154369 11.205657 10.487063 10.233001 11.224059 9.874131 8.829672 4.735181 9.453789 7.084353 9.864037 9.367190 4.965133 2.495153 4.301697 0.000000 C18H15ClF3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3352031 0.0880805 0.0807470 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= 712 712 712 712 712 MxSgAt= 42 MxSgA2= 42. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 719 A 692 A 692 1109 719 102 102 2650.6392194014 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0493333472 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 719 A 692 A 692 1109 719 102 102 2640.2126413288 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0491787633 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 719 A 692 A 692 1109 719 102 102 2657.3839625002 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0491755821 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 719 A 692 A 692 1109 719 102 102 2653.1886684563 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0492750106 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 719 A 692 A 692 1109 719 102 102 2659.6002551632 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497153430 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 719 A 692 A 692 1109 719 102 102 2657.5630228000 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0498874298 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 719 A 692 A 692 1109 719 102 102 2653.3751418378 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0495708050 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 719 A 692 A 692 1109 719 102 102 2653.9056013379 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0495842000 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 719 A 692 A 692 1109 719 102 102 2655.1271042023 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496418691 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 719 A 692 A 692 1109 719 102 102 2655.6049311574 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496621708 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 719 A 692 A 692 1109 719 102 102 2656.3151117428 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496933615 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 719 A 692 A 692 1109 719 102 102 2656.8002497701 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497012877 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 719 A 692 A 692 1109 719 102 102 2657.6932122699 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497173723 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 719 A 692 A 692 1109 719 102 102 2657.9292544735 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497121431 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 719 A 692 A 692 1109 719 102 102 2659.9558827940 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497092355 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 719 A 692 A 692 1109 719 102 102 2659.0515751941 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496886599 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 719 A 692 A 692 1109 719 102 102 2658.2617798689 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496625892 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 719 A 692 A 692 1109 719 102 102 2662.3039475776 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496958488 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 719 A 692 A 692 1109 719 102 102 2659.6100825513 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497012815 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 719 A 692 A 692 1109 719 102 102 2659.3655581423 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496938982 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 719 A 692 A 692 1109 719 102 102 2660.5605079275 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496871799 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 719 A 692 A 692 1109 719 102 102 2658.7898760021 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497026640 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 719 A 692 A 692 1109 719 102 102 2660.1842028853 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496790591 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 719 A 692 A 692 1109 719 102 102 2658.6099420838 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0497012247 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 719 A 692 A 692 1109 719 102 102 2659.9822055983 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496882953 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 719 A 692 A 692 1109 719 102 102 2660.2811191921 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496826265 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 719 A 692 A 692 1109 719 102 102 2660.2980728893 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496707892 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 719 A 692 A 692 1109 719 102 102 2660.3878845095 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496726829 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 719 A 692 A 692 1109 719 102 102 2660.3871384043 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496721653 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 719 A 692 A 692 1109 719 102 102 2660.3637582974 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496729152 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 719 A 692 A 692 1109 719 102 102 2660.2167870921 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496871994 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 719 A 692 A 692 1109 719 102 102 2660.2382300327 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496755594 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 719 A 692 A 692 1109 719 102 102 2660.2091879412 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496773923 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 719 A 692 A 692 1109 719 102 102 2660.1844745783 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496783557 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= 692 RedAO= T EigKep= 1.30D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 8.90D-07 NBFU= 689 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= 706 706 706 706 706 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.23766522388 -1769.47376470907 -0.236099485185 -1769.78053785047 -0.306773141399 -1769.80108109993 -0.020543249460 -1769.81084911061 -0.009768010679 -1769.81144284584 -0.000593735232 -1769.81149142868 -0.000048582836 -1769.81149413655 -0.000002707880 -1769.81149439445 -0.000000257895 -1769.81149443546 -0.000000041011 -1769.81149443832 -0.000000002860 -1769.81149443910 -0.000000000779 -1769.81149443886 0.000000000244 -1769.81149443854 0.000000000316 -1769.81149443889 -0.000000000350 -1769.81149444 15 1.764566161990e+03 -9.515222262081e+03 3.303568459667e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307352839 LenY= 5306835159 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. 1.00562691e+00 -1.34458377e+00 2.52462877e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 17 9 9 9 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.009725294 -0.011538701 0.003327610 -0.010999228 -0.012431737 0.004876796 0.012666144 -0.007528824 -0.007219363 0.007932851 0.005156433 0.014442015 0.008180204 -0.007198302 0.009114979 -0.005269540 0.010798239 -0.003190386 0.004327981 0.000158646 -0.012273895 0.009374801 -0.012010471 0.011653293 -0.009811729 0.010598161 0.005886044 -0.003514672 0.003709384 -0.011271436 0.001170790 -0.000393499 -0.000197336 0.005924987 0.002109648 -0.007210356 0.002942510 -0.002865595 -0.005021375 -0.001050129 0.001184025 -0.000343083 0.001355491 0.004115363 -0.004542271 -0.003015896 -0.003189641 0.003909559 -0.000952887 0.003235049 -0.002411971 0.007285252 -0.000426064 -0.001190709 -0.006923000 0.010386911 -0.008378985 -0.002963095 0.007805530 -0.015094872 -0.003836072 0.000286598 0.017887038 -0.004343106 -0.006041268 0.002745853 0.002758024 -0.001930283 -0.004223165 -0.001676048 0.004082767 0.001859492 0.001606384 -0.004110453 -0.002596317 -0.003593461 0.001758995 0.003651398 0.004892508 0.005754645 -0.001752386 0.000288615 -0.001492878 0.001673198 -0.001246093 -0.000567306 -0.000082828 -0.001508222 0.001217002 -0.000329762 0.001424528 0.000745941 0.001583914 -0.000985424 -0.001574256 0.002117293 0.000828689 0.000146165 0.000586156 0.000403130 -0.000127789 -0.000507945 -0.001260118 0.000126440 0.002023035 -0.001679236 -0.000035398 -0.000066364 0.000262236 -0.000945389 -0.000672580 -0.000127702 -0.000063084 0.000705333 0.001174313 0.001562108 0.000228157 0.001118629 0.001260266 -0.000168075 -0.000372681 -0.001326272 -0.000275947 -0.001064434 -0.000401107 0.000750244 0.017887038 0.005502225 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1769.81667774064 -1769.81668338700 -0.000005646368 -1769.81668337878 0.000000008222 -1769.81668344389 -0.000000065108 -1769.81668344503 -0.000000001144 -1769.81668344573 -0.000000000694 -1769.81668344558 0.000000000146 -1769.81668344578 -0.000000000194 -1769.81668344569 0.000000000088 -1769.81668345 9 1.763752569960e+03 -9.480380561941e+03 3.286665540890e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307352839 LenY= 5306835159 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) PT442347.300S Tue Sep 14 23:43:10 2021 8.88922586e-01 -1.39617357e+00 2.58266631e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1769.8166834 3.566E-9 3.195E-6 -4.736208,-6.6161328,11.3523408,6.2877742,-14.5240591,-6.7278163 C01 [X(C18H15Cl1F3N3O2)] 0.1863765 1.5484054 -2.6414681 -0.000002500 0.000001055 -0.000001340 -0.000003352 -0.000001010 0.000004884 0.000001296 -0.000001762 0.000005841 -0.000003475 -0.000000438 0.000003520 -0.000001805 -0.000006086 0.000004487 0.000002502 -0.000001022 -0.000004082 0.000007424 0.000002227 -0.000006827 -0.000005543 0.000000821 0.000001139 -0.000000685 0.000000979 -0.000004444 -0.000000672 -0.000003082 0.000000268 -0.000003469 0.000000494 -0.000001723 0.000000751 0.000001959 -0.000003965 0.000002321 -0.000005372 0.000004188 0.000003755 0.000003362 0.000002208 0.000000634 -0.000004009 -0.000001870 -0.000006216 -0.000000260 0.000002467 0.000005051 -0.000003761 -0.000002660 0.000004177 0.000002951 0.000000538 0.000000289 0.000006747 -0.000001259 -0.000000155 0.000002430 -0.000000964 -0.000001133 0.000004645 0.000004457 -0.000002501 0.000001578 0.000001389 0.000002450 -0.000003464 -0.000000606 0.000005523 0.000002430 -0.000006614 -0.000000266 0.000002172 -0.000000964 -0.000003608 -0.000003268 -0.000004034 0.000002207 0.000010745 0.000001721 -0.000000142 -0.000002520 0.000001523 -0.000000593 -0.000003093 0.000000179 0.000001093 -0.000002344 0.000003351 0.000000088 -0.000002668 0.000005311 0.000001275 -0.000000738 0.000003713 0.000002868 -0.000004818 -0.000002653 -0.000003170 0.000000036 0.000000438 -0.000000918 0.000003777 0.000004287 0.000000224 -0.000002699 -0.000002597 0.000001892 -0.000001371 -0.000003406 -0.000002200 0.000004137 -0.000002985 0.000000408 -0.000002977 -0.000000402 -0.000002741 0.000001570 -0.000002504 0.000000302 -0.000001488 0.000002608 -0.000001381 0.000004134 -0.000002616 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ04 PAULAPLA Optimization mefentrifluconazole CONF64 water EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization mefentrifluconazole CONF64 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 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 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 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/mefentrifluconazole/water/CONF64/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 22 22 23 23 24 24 25 25 26 26 27 19 19 19 10 35 18 22 8 12 20 21 20 21 11 12 13 14 15 28 29 30 31 32 16 19 17 33 18 34 18 36 37 38 23 24 25 39 26 40 27 41 27 42 1.7671 1.3623 1.353 1.3588 1.4295 0.9719 1.3843 1.3963 1.3643 1.4592 1.3414 1.3229 1.329 1.3596 1.5443 1.5525 1.5301 1.412 1.4038 1.09 1.0872 1.0912 1.093 1.091 1.4011 1.5172 1.386 1.0809 1.3874 1.0793 1.3884 1.083 1.078 1.0788 1.392 1.3888 1.3917 1.0831 1.3942 1.0828 1.3925 1.0823 1.3906 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 107.9396 118.9426 121.243 109.268 129.0325 102.8416 102.7926 112.7235 107.0875 106.4588 111.8013 110.0509 108.477 126.3959 117.1432 116.418 112.3941 108.8228 107.2928 107.2303 112.7151 108.2668 110.5623 109.8767 109.529 109.0764 108.8276 108.9381 120.7128 124.541 114.736 123.2228 119.5014 117.2731 120.6099 120.0576 119.3314 119.02 120.9786 120.0009 123.0963 116.949 119.9384 104.8941 104.7432 111.8066 107.7678 113.2439 113.6668 110.4911 122.7593 126.7472 114.5965 121.7725 123.6306 120.1891 118.3151 121.4214 119.4 119.9403 120.6591 119.4352 119.7896 120.7751 119.0011 120.3762 120.6217 118.964 120.3492 120.6862 119.0432 119.1801 121.7767 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 35 35 35 22 22 18 18 12 20 8 8 8 20 20 20 8 8 12 12 7 7 21 21 20 20 5 5 12 12 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 10 10 15 15 10 10 14 14 11 11 19 19 11 11 11 16 16 16 11 11 33 33 14 14 34 34 15 15 36 36 6 6 24 24 6 6 23 23 22 22 39 39 22 22 40 40 23 23 41 41 24 24 42 42 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 10 10 10 18 18 22 22 8 8 12 12 12 12 12 12 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 11 12 13 16 17 23 24 21 21 10 28 29 10 28 29 9 37 9 37 9 38 7 37 8 38 14 15 14 15 14 15 7 28 29 7 28 29 7 28 29 30 31 32 30 31 32 30 31 32 16 19 16 19 17 33 17 33 18 34 18 34 2 3 4 2 3 4 18 36 18 36 6 17 6 17 6 16 6 16 25 39 25 39 26 40 26 40 27 41 27 41 27 42 27 42 1 26 1 26 1 25 1 25 -70.8018 52.5634 168.4469 -20.4505 161.0205 -67.2009 115.8906 -173.6419 -0.7307 55.6219 -62.9938 -179.9271 -115.7529 125.6314 8.6982 1.0797 -179.4362 173.2731 -7.2428 0.1637 -179.5986 -0.9107 179.6308 0.4559 -179.7868 -22.8564 159.6251 -143.561 38.9205 95.8183 -81.7002 -70.8835 48.6641 167.7154 53.0488 172.5964 -68.3523 174.5822 -65.8703 53.181 179.0996 -60.4495 59.1809 56.647 177.0978 -63.2718 -65.9548 54.4961 174.1264 179.3238 -1.9038 -3.1419 175.6305 -179.8917 0.724 2.3386 -177.0458 1.6793 -178.721 -177.2073 2.3923 -167.8019 -49.563 73.863 11.0361 129.275 -107.299 0.0157 179.7648 179.4129 -0.838 -177.688 0.7989 2.7095 -178.8037 176.9441 -1.6338 -2.8075 178.6146 -177.082 3.2005 -0.2714 -179.9889 176.8037 -3.2453 -0.0648 179.8862 0.3168 179.9551 -179.9677 -0.3294 0.3457 -179.9417 -179.6049 0.1077 179.9108 -0.0335 0.2734 -179.6708 179.7554 -0.3004 0.0438 179.988 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00052 0.00316 0.00339 0.00593 0.00748 0.00822 0.00934 0.01076 0.01424 0.01646 0.01729 0.01744 0.01748 0.01838 0.02000 0.02136 0.02225 0.02341 0.02471 0.02531 0.02545 0.02599 0.02684 0.02728 0.02921 0.02979 0.03002 0.03656 0.04320 0.04471 0.04493 0.04982 0.05329 0.05736 0.06425 0.07161 0.07258 0.08141 0.08414 0.10686 0.10933 0.11053 0.11141 0.11369 0.11511 0.11736 0.11937 0.12122 0.12234 0.12331 0.12473 0.13084 0.14289 0.15067 0.15321 0.16975 0.17412 0.17524 0.17770 0.18136 0.18294 0.18649 0.19260 0.19282 0.20338 0.21154 0.21750 0.21962 0.22357 0.22847 0.23902 0.24164 0.24580 0.24932 0.25277 0.25754 0.27896 0.28753 0.29130 0.29935 0.30040 0.30653 0.32221 0.33576 0.33989 0.34155 0.34234 0.34581 0.34944 0.35298 0.35788 0.35978 0.36166 0.36193 0.36254 0.36270 0.36756 0.37054 0.37253 0.37614 0.38393 0.39742 0.40539 0.41042 0.41053 0.43103 0.43350 0.45361 0.46381 0.46549 0.46759 0.47488 0.48427 0.48624 0.50326 0.51066 0.51646 0.53026 0.55734 0.82705 Angle between quadratic step and forces= 72.01 degrees. 1 2 0.00020747 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 3.33933 2.57434 2.55681 2.56767 2.70132 1.83672 2.61603 2.63862 2.57820 2.75752 2.53482 2.49988 2.51149 2.56922 2.91839 2.93378 2.89155 2.66825 2.65272 2.05982 2.05451 2.06214 2.06538 2.06160 2.64764 2.86703 2.61914 2.04270 2.62174 2.03954 2.62379 2.04662 2.03710 2.03859 2.63045 2.62444 2.62988 2.04683 2.63471 2.04626 2.63152 2.04522 2.62780 2.04531 1.88390 2.07594 2.11609 1.90709 2.25204 1.79492 1.79407 1.96740 1.86903 1.85806 1.95130 1.92075 1.89328 2.20602 2.04453 2.03188 1.96165 1.89932 1.87261 1.87152 1.96725 1.88961 1.92968 1.91771 1.91164 1.90374 1.89940 1.90133 2.10683 2.17365 2.00252 2.15064 2.08569 2.04680 2.10504 2.09540 2.08273 2.07729 2.11147 2.09441 2.14844 2.04115 2.09332 1.83075 1.82811 1.95139 1.88090 1.97648 1.98386 1.92843 2.14255 2.21216 2.00009 2.12533 2.15776 2.09770 2.06499 2.11920 2.08392 2.09335 2.10590 2.08454 2.09072 2.10792 2.07696 2.10096 2.10525 2.07631 2.10049 2.10637 2.07770 2.08008 2.12541 -1.23573 0.91740 2.93995 -0.35693 2.81034 -1.17288 2.02267 -3.03062 -0.01275 0.97079 -1.09945 -3.14032 -2.02027 2.19268 0.15181 0.01884 -3.13175 3.02419 -0.12641 0.00286 -3.13459 -0.01589 3.13515 0.00796 -3.13787 -0.39892 2.78598 -2.50561 0.67929 1.67235 -1.42594 -1.23715 0.84935 2.92719 0.92588 3.01238 -1.19297 3.04703 -1.14965 0.92818 3.12588 -1.05504 1.03290 0.98868 3.09094 -1.10430 -1.15113 0.95114 3.03908 3.12979 -0.03323 -0.05484 3.06533 -3.13970 0.01264 0.04082 -3.09003 0.02931 -3.11927 -3.09285 0.04175 -2.92869 -0.86504 1.28915 0.19262 2.25627 -1.87272 0.00027 3.13749 3.13135 -0.01463 -3.10124 0.01394 0.04729 -3.12071 3.08826 -0.02852 -0.04900 3.11741 -3.09066 0.05586 -0.00474 -3.14140 3.08581 -0.05664 -0.00113 3.13961 0.00553 3.14081 -3.14103 -0.00575 0.00603 -3.14058 -3.13470 0.00188 3.14004 -0.00058 0.00477 -3.13585 3.13732 -0.00524 0.00076 3.14138 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00008 -0.00008 -0.00009 0.00004 -0.00004 -0.00025 -0.00028 -0.00004 -0.00002 -0.00019 -0.00019 -0.00020 -0.00021 -0.00021 -0.00022 0.00001 0.00001 0.00003 0.00003 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00002 -0.00005 0.00001 -0.00002 0.00010 0.00011 0.00011 0.00009 0.00009 0.00010 0.00008 0.00009 0.00009 0.00007 0.00005 0.00007 0.00008 0.00006 0.00008 0.00009 0.00007 0.00009 -0.00011 -0.00018 -0.00008 -0.00015 0.00009 0.00009 0.00006 0.00007 0.00003 -0.00002 0.00009 0.00004 0.00021 0.00020 0.00022 0.00014 0.00013 0.00015 0.00001 -0.00000 -0.00000 -0.00001 -0.00004 0.00004 0.00001 0.00009 0.00002 -0.00006 0.00003 -0.00005 0.00002 -0.00001 0.00005 0.00002 -0.00002 -0.00000 -0.00005 -0.00003 -0.00002 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00000 -0.00001 -0.00004 -0.00002 -0.00006 -0.00004 0.00004 0.00002 0.00004 0.00002 0.00001 0.00002 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00004 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00003 0.00002 0.00002 0.00000 0.00001 -0.00003 -0.00003 0.00001 0.00002 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00000 0.00003 -0.00002 -0.00002 -0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00002 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00008 -0.00008 -0.00009 0.00004 -0.00004 -0.00025 -0.00028 -0.00004 -0.00002 -0.00019 -0.00019 -0.00020 -0.00021 -0.00021 -0.00022 0.00001 0.00001 0.00003 0.00003 0.00002 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00004 -0.00002 -0.00005 0.00001 -0.00002 0.00010 0.00011 0.00011 0.00009 0.00009 0.00010 0.00008 0.00009 0.00009 0.00007 0.00005 0.00007 0.00008 0.00006 0.00008 0.00009 0.00007 0.00009 -0.00011 -0.00018 -0.00008 -0.00015 0.00009 0.00009 0.00006 0.00007 0.00003 -0.00002 0.00009 0.00004 0.00021 0.00020 0.00022 0.00014 0.00013 0.00015 0.00001 -0.00000 -0.00000 -0.00001 -0.00004 0.00004 0.00001 0.00009 0.00002 -0.00006 0.00003 -0.00005 0.00002 -0.00001 0.00005 0.00002 -0.00002 -0.00000 -0.00005 -0.00003 -0.00002 0.00000 0.00001 0.00003 0.00001 0.00001 -0.00000 -0.00001 -0.00004 -0.00002 -0.00006 -0.00004 0.00004 0.00002 0.00004 0.00002 3.33934 2.57436 2.55681 2.56767 2.70133 1.83673 2.61602 2.63863 2.57821 2.75753 2.53482 2.49988 2.51149 2.56922 2.91837 2.93379 2.89154 2.66824 2.65271 2.05982 2.05451 2.06214 2.06538 2.06159 2.64765 2.86703 2.61913 2.04270 2.62174 2.03955 2.62378 2.04662 2.03710 2.03859 2.63045 2.62442 2.62987 2.04683 2.63472 2.04626 2.63152 2.04522 2.62778 2.04531 1.88389 2.07590 2.11610 1.90707 2.25204 1.79493 1.79407 1.96737 1.86905 1.85808 1.95130 1.92076 1.89325 2.20599 2.04454 2.03190 1.96167 1.89932 1.87260 1.87151 1.96723 1.88963 1.92965 1.91770 1.91166 1.90375 1.89940 1.90134 2.10683 2.17366 2.00252 2.15063 2.08569 2.04682 2.10502 2.09542 2.08273 2.07729 2.11150 2.09439 2.14842 2.04114 2.09334 1.83074 1.82810 1.95138 1.88090 1.97650 1.98388 1.92844 2.14255 2.21216 2.00008 2.12534 2.15776 2.09767 2.06501 2.11921 2.08392 2.09336 2.10590 2.08454 2.09075 2.10790 2.07696 2.10097 2.10524 2.07630 2.10049 2.10638 2.07767 2.08009 2.12542 -1.23580 0.91733 2.93986 -0.35689 2.81030 -1.17313 2.02239 -3.03066 -0.01277 0.97060 -1.09964 -3.14052 -2.02048 2.19247 0.15159 0.01886 -3.13174 3.02422 -0.12638 0.00287 -3.13458 -0.01589 3.13515 0.00795 -3.13787 -0.39893 2.78595 -2.50563 0.67924 1.67236 -1.42595 -1.23704 0.84946 2.92730 0.92596 3.01247 -1.19288 3.04712 -1.14956 0.92828 3.12595 -1.05499 1.03297 0.98875 3.09100 -1.10422 -1.15104 0.95121 3.03917 3.12968 -0.03341 -0.05491 3.06518 -3.13961 0.01273 0.04088 -3.08996 0.02934 -3.11929 -3.09276 0.04180 -2.92849 -0.86484 1.28937 0.19276 2.25640 -1.87257 0.00028 3.13748 3.13135 -0.01464 -3.10128 0.01399 0.04730 -3.12062 3.08827 -0.02857 -0.04897 3.11736 -3.09065 0.05585 -0.00469 -3.14138 3.08579 -0.05664 -0.00118 3.13957 0.00551 3.14081 -3.14102 -0.00572 0.00605 -3.14057 -3.13470 0.00187 3.14000 -0.00060 0.00472 -3.13589 3.13736 -0.00522 0.00081 3.14141 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000881 0.000207 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.746582e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 2 3 4 5 5 6 6 7 7 7 8 9 9 10 10 10 11 11 12 12 13 13 13 14 14 15 15 16 16 17 17 20 21 22 22 23 23 24 24 25 25 26 26 27 19 19 19 10 35 18 22 8 12 20 21 20 21 11 12 13 14 15 28 29 30 31 32 16 19 17 33 18 34 18 36 37 38 23 24 25 39 26 40 27 41 27 42 1.7671 1.3623 1.353 1.3588 1.4295 0.9719 1.3843 1.3963 1.3643 1.4592 1.3414 1.3229 1.329 1.3596 1.5443 1.5525 1.5301 1.412 1.4038 1.09 1.0872 1.0912 1.093 1.091 1.4011 1.5172 1.386 1.0809 1.3874 1.0793 1.3884 1.083 1.078 1.0788 1.392 1.3888 1.3917 1.0831 1.3942 1.0828 1.3925 1.0823 1.3906 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 10 18 8 8 12 7 20 5 5 5 11 11 12 10 10 14 7 7 7 10 10 28 10 10 10 30 30 31 11 11 16 11 11 17 14 14 18 15 15 18 6 6 16 2 2 2 3 3 4 7 7 9 8 8 9 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 1 1 25 5 6 7 7 7 8 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 35 22 12 20 20 21 21 11 12 13 12 13 13 14 15 15 10 28 29 28 29 29 30 31 32 31 32 32 16 19 19 17 33 33 18 34 34 18 36 36 16 17 17 3 4 14 4 14 14 9 37 37 9 38 38 23 24 24 25 39 39 26 40 40 27 41 41 27 42 42 25 26 26 107.9396 118.9426 121.243 109.268 129.0325 102.8416 102.7926 112.7235 107.0875 106.4588 111.8013 110.0509 108.477 126.3959 117.1432 116.418 112.3941 108.8228 107.2928 107.2303 112.7151 108.2668 110.5623 109.8767 109.529 109.0764 108.8276 108.9381 120.7128 124.541 114.736 123.2228 119.5014 117.2731 120.6099 120.0576 119.3314 119.02 120.9786 120.0009 123.0963 116.949 119.9384 104.8941 104.7432 111.8066 107.7678 113.2439 113.6668 110.4911 122.7593 126.7472 114.5965 121.7725 123.6306 120.1891 118.3151 121.4214 119.4 119.9403 120.6591 119.4352 119.7896 120.7751 119.0011 120.3762 120.6217 118.964 120.3492 120.6862 119.0432 119.1801 121.7767 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 35 35 35 22 22 18 18 12 20 8 8 8 20 20 20 8 8 12 12 7 7 21 21 20 20 5 5 12 12 13 13 5 5 5 11 11 11 13 13 13 5 5 5 11 11 11 12 12 12 10 10 15 15 10 10 14 14 11 11 19 19 11 11 11 16 16 16 11 11 33 33 14 14 34 34 15 15 36 36 6 6 24 24 6 6 23 23 22 22 39 39 22 22 40 40 23 23 41 41 24 24 42 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 10 10 10 18 18 22 22 8 8 12 12 12 12 12 12 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 11 12 13 16 17 23 24 21 21 10 28 29 10 28 29 9 37 9 37 9 38 7 37 8 38 14 15 14 15 14 15 7 28 29 7 28 29 7 28 29 30 31 32 30 31 32 30 31 32 16 19 16 19 17 33 17 33 18 34 18 34 2 3 4 2 3 4 18 36 18 36 6 17 6 17 6 16 6 16 25 39 25 39 26 40 26 40 27 41 27 41 27 42 27 42 1 26 1 26 1 25 1 -70.8018 52.5634 168.4469 -20.4505 161.0205 -67.2009 115.8906 -173.6419 -0.7307 55.6219 -62.9938 -179.9271 -115.7529 125.6314 8.6982 1.0797 -179.4362 173.2731 -7.2428 0.1637 -179.5986 -0.9107 179.6308 0.4559 -179.7868 -22.8564 159.6251 -143.561 38.9205 95.8183 -81.7002 -70.8835 48.6641 167.7154 53.0488 172.5964 -68.3523 174.5822 -65.8703 53.181 179.0996 -60.4495 59.1809 56.647 177.0978 -63.2718 -65.9548 54.4961 174.1264 179.3238 -1.9038 -3.1419 175.6305 -179.8917 0.724 2.3386 -177.0458 1.6793 -178.721 -177.2073 2.3923 -167.8019 -49.563 73.863 11.0361 129.275 -107.299 0.0157 179.7648 179.4129 -0.838 -177.688 0.7989 2.7095 -178.8037 176.9441 -1.6338 -2.8075 178.6146 -177.082 3.2005 -0.2714 -179.9889 176.8037 -3.2453 -0.0648 179.8862 0.3168 179.9551 -179.9677 -0.3294 0.3457 -179.9417 -179.6049 0.1077 179.9108 -0.0335 0.2734 -179.6708 179.7554 -0.3004 0.0438 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 719 A 692 A 692 1109 719 102 102 2660.1844745783 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496783557 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.706835 0.000000 8.601003 2.152662 0.000000 8.575686 2.155026 2.190627 0.000000 10.568956 4.188026 2.676422 2.678810 0.000000 5.912283 4.837127 5.857374 5.681181 6.517453 0.000000 11.365314 6.019994 5.213002 4.525302 2.978726 6.192288 0.000000 11.287931 5.704043 5.074277 3.896655 2.857376 6.563962 1.364325 0.000000 11.383540 6.917453 6.721807 5.491257 4.837593 6.170264 2.194013 2.257355 0.000000 10.350304 4.512882 3.128181 3.475741 1.429478 5.748638 2.503131 3.022986 4.481819 0.000000 8.953355 3.715105 3.025691 3.208527 2.476678 4.211091 2.956922 3.445681 4.352351 1.544345 0.000000 11.481431 5.884237 4.641077 4.588979 2.399541 6.396228 1.459215 2.460867 3.614723 1.552488 2.564390 0.000000 10.798409 5.088849 3.325127 4.466451 2.371537 6.435714 3.814501 4.469171 5.878094 1.530143 2.519269 2.501457 0.000000 7.748823 2.386029 2.398462 2.408942 2.979731 3.708689 4.006254 4.102603 5.044276 2.639396 1.411974 3.841821 3.484022 0.000000 9.023692 4.755083 4.325827 4.484855 3.725289 3.633869 3.167353 4.010814 4.201112 2.516663 1.403759 2.908844 3.232471 2.393308 0.000000 6.553497 2.620873 3.481887 3.335603 4.362412 2.436934 4.902478 5.032657 5.474262 3.905915 2.444878 4.930616 4.678799 1.401073 2.753435 0.000000 8.041459 4.893206 5.014217 5.058660 4.906160 2.363547 4.254129 4.970811 4.727379 3.826660 2.454275 4.245840 4.488871 2.793760 1.385988 2.403178 0.000000 6.731847 3.996289 4.668665 4.578438 5.156237 1.384342 5.003262 5.404553 5.327671 4.369053 2.828939 5.092757 5.090372 2.422254 2.390781 1.387365 1.388447 0.000000 7.840186 1.362282 1.353006 1.358753 2.844892 4.893536 4.772840 4.517654 5.911529 3.188831 2.593202 4.559268 3.888489 1.517165 3.829693 2.458396 4.304466 3.759219 0.000000 11.406641 6.721438 6.218155 5.406949 4.235192 5.938807 1.341367 2.206455 1.329025 3.581785 3.599495 2.528614 4.830458 4.594329 3.317607 5.166687 4.087244 4.947806 5.595917 0.000000 11.291269 6.284360 6.041455 4.584885 4.093183 6.514570 2.100871 1.322878 1.359574 4.140399 4.202907 3.500238 5.624541 4.715765 4.492085 5.348620 5.170099 5.549024 5.257551 2.101172 0.000000 4.517246 4.658930 6.063599 5.928845 7.204877 1.396299 7.286479 7.498767 7.288957 6.613948 5.079710 7.457943 7.233878 4.243508 4.772292 2.849839 3.621801 2.395182 5.098646 7.148004 7.473143 0.000000 4.023105 4.627607 5.948851 6.260689 7.493325 2.417012 7.994771 8.258216 8.305399 6.905513 5.438927 7.932875 7.259487 4.545542 5.242151 3.285186 4.218980 3.072037 5.223809 8.015132 8.416204 1.391972 0.000000 4.025102 5.171900 6.862407 6.357665 7.963918 2.391228 7.932505 7.965930 7.619165 7.525197 6.010736 8.306552 8.309389 5.074274 5.784396 3.697388 4.656297 3.417794 5.755836 7.712566 7.758528 1.388793 2.425274 0.000000 2.729659 5.109593 6.660738 6.967316 8.490332 3.682778 9.213326 9.362568 9.490939 8.045782 6.622530 9.161416 8.367653 5.580482 6.564040 4.365634 5.587949 4.379050 5.978088 9.280414 9.510061 2.403387 1.391673 2.799307 0.000000 2.729914 5.615138 7.496126 7.061750 8.915604 3.667849 9.164401 9.110970 8.899773 8.590267 7.105915 9.492742 9.300431 6.025726 7.009782 4.689717 5.929025 4.632419 6.455801 9.024249 8.937302 2.403281 2.799771 1.394228 2.431533 0.000000 1.767095 5.570443 7.387802 7.326531 9.136167 4.145330 9.724117 9.732390 9.737455 8.802737 7.351792 9.857304 9.306974 6.224994 7.323286 4.946872 6.296369 4.997792 6.538063 9.713141 9.726816 2.750152 2.398975 2.399021 1.392542 1.390571 0.000000 12.391028 6.487378 5.013371 5.014954 2.518055 7.455908 2.084179 2.770403 4.213317 2.144964 3.478197 1.090012 2.743312 4.664162 3.967070 5.861056 5.321632 6.132798 5.128115 3.233431 3.924165 8.477344 8.905517 9.314558 10.098932 10.467684 10.804801 0.000000 11.708318 6.519379 5.313316 5.466734 3.357658 6.355950 2.062638 3.325677 3.912951 2.212637 2.912432 1.087200 2.721315 4.309761 2.763967 5.229110 4.049400 5.125580 5.249210 2.631864 4.147868 7.519623 7.973524 8.455734 9.269194 9.692629 10.036431 1.764378 0.000000 10.823298 5.650313 4.093748 5.264445 3.331568 6.201661 4.105428 5.007515 6.054356 2.169111 2.736134 2.787860 1.091235 3.830327 2.961736 4.804305 4.136566 4.933810 4.538951 4.888196 6.041112 7.090999 7.086480 8.258678 8.266575 9.297844 9.281447 3.196156 2.568498 0.000000 11.836641 5.908815 3.977953 5.051694 2.620508 7.497558 4.081609 4.690494 6.256167 2.161733 3.471371 2.682686 1.092953 4.448418 4.174116 5.707066 5.488030 6.143251 4.673106 5.195999 5.930669 8.312350 8.345660 9.362647 9.435929 10.353687 10.367660 2.474808 2.942968 1.779026 0.000000 10.233807 4.484164 2.595472 4.193951 2.604134 6.405641 4.638950 5.105435 6.617101 2.155822 2.774417 3.454625 1.090953 3.318051 3.673256 4.489516 4.752836 5.095150 3.431442 5.669355 6.256916 7.013755 6.869505 8.102561 7.862073 8.967293 8.841101 3.699395 3.759930 1.774644 1.777266 0.000000 10.018446 5.750329 5.062783 5.297502 4.036298 4.474644 2.987852 4.115642 4.147275 2.676001 2.152547 2.569036 3.200663 3.381687 1.080949 3.833751 2.112450 3.355217 4.729333 3.030667 4.619785 5.697829 6.157977 6.721869 7.508503 7.982303 8.303839 3.586825 2.047823 2.712787 3.978578 3.892454 0.000000 5.651312 2.205450 3.703538 3.435386 5.024949 2.681377 5.806500 5.758734 6.244264 4.788463 3.421129 5.891262 5.526309 2.154677 3.832683 1.079280 3.376905 2.134623 2.614866 6.084897 6.010432 2.543908 2.886559 3.164427 3.703332 3.930215 4.137897 6.771072 6.263720 5.730229 6.533406 5.189194 4.912854 0.000000 10.622681 4.335437 3.233957 2.494598 0.971948 6.504527 2.551054 2.055002 4.154554 1.960609 2.724961 2.482584 3.216089 3.136986 3.888491 4.417266 4.987337 5.193662 3.038194 3.772448 3.252287 7.216119 7.667483 7.836233 8.661997 8.818429 9.177361 2.642557 3.535515 4.076458 3.454394 3.534279 4.227311 5.044121 0.000000 8.404549 5.933795 6.067950 6.123143 5.844979 2.574979 4.811545 5.661192 5.046679 4.669917 3.432189 4.848467 5.234132 3.876697 2.153869 3.384733 1.083026 2.145809 5.386521 4.390887 5.726594 3.927455 4.566307 4.933828 5.950736 6.239907 6.646791 5.922569 4.444501 4.709905 6.185449 5.585822 2.439019 4.269796 5.910755 0.000000 11.619424 7.290132 6.750169 6.190594 4.888072 5.907283 2.127485 3.233503 2.154683 3.970489 3.901554 2.855550 4.991210 5.017383 3.251000 5.468562 3.922636 5.002392 6.187622 1.077988 3.157525 7.213868 8.051793 7.872125 9.377454 9.227109 9.884176 3.607796 2.518901 4.811953 5.381467 5.889674 2.691139 6.453663 4.586515 3.982372 0.000000 11.398443 6.509182 6.477297 4.740342 4.699709 7.006013 3.140797 2.101578 2.153322 4.978840 4.990298 4.485186 6.483348 5.269559 5.382750 5.824719 5.946494 6.135028 5.612117 3.143747 1.078777 7.840590 8.836090 7.952935 9.833682 9.052123 9.914218 4.822617 5.200071 6.982747 6.775892 7.024162 5.617904 6.332213 3.770085 6.531100 4.171517 0.000000 4.885249 4.655907 5.611894 6.259197 7.154077 2.648995 7.754009 8.151322 8.304070 6.452834 5.056244 7.510875 6.610744 4.326542 4.812292 3.253505 3.893373 2.982174 5.085066 7.844639 8.443131 2.148428 1.083137 3.401119 2.155747 3.882802 3.388353 8.460823 7.471139 6.346264 7.693143 6.200988 5.654237 3.119863 7.449086 4.232269 7.804864 8.973826 0.000000 4.888691 5.574985 7.221134 6.427420 7.999969 2.605899 7.638153 7.617917 7.044283 7.576878 6.091732 8.191637 8.517729 5.261570 5.805322 3.956593 4.690518 3.584017 6.012851 7.287154 7.242966 2.143718 3.400302 1.082832 3.881997 2.159016 3.388618 9.204183 8.353754 8.486941 9.537758 8.428583 6.691830 3.562305 7.750985 4.905968 7.472279 7.368895 4.284867 0.000000 2.868089 5.488074 6.899662 7.480992 8.930705 4.564429 9.884356 10.066347 10.332690 8.496588 7.151631 9.697511 8.644644 6.124290 7.148881 5.039962 6.260399 5.131455 6.405046 10.037108 10.316981 3.388727 2.152063 3.881567 1.082284 3.410043 2.155430 10.593773 9.789472 8.527844 9.691387 8.040902 8.063375 4.403384 9.198632 6.630781 10.114176 10.673846 2.491287 4.964278 0.000000 2.870494 6.297516 8.274227 7.631511 9.632038 4.542144 9.800180 9.645417 9.352656 9.388947 7.926910 10.242494 10.189275 6.826542 7.859534 5.528052 6.790984 5.508971 7.174572 9.612044 9.363670 3.387921 3.882087 2.154120 3.410837 1.082332 2.154369 11.205657 10.487063 10.233001 11.224059 9.874131 8.829672 4.735181 9.453789 7.084353 9.864037 9.367190 4.965133 2.495153 4.301697 0.000000 C18H15ClF3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3352031 0.0880805 0.0807470 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= 692 RedAO= T EigKep= 1.30D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 8.90D-07 NBFU= 689 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= 712 712 712 712 712 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.81668344598 -1769.81668344554 0.000000000437 -1769.81668345 2 1.763752569594e+03 -9.480380560435e+03 3.286665539751e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307352839 LenY= 5306835159 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 13049 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 5308416000 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 360. 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= 750000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 5.99D-14 1.00D-09 XBig12= 2.82D+02 6.17D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 5.99D-14 1.00D-09 XBig12= 6.12D+01 1.24D+00. 126 vectors produced by pass 2 Test12= 5.99D-14 1.00D-09 XBig12= 4.46D-01 4.09D-02. 126 vectors produced by pass 3 Test12= 5.99D-14 1.00D-09 XBig12= 2.31D-03 5.36D-03. 126 vectors produced by pass 4 Test12= 5.99D-14 1.00D-09 XBig12= 6.00D-06 2.46D-04. 124 vectors produced by pass 5 Test12= 5.99D-14 1.00D-09 XBig12= 1.18D-08 1.06D-05. 57 vectors produced by pass 6 Test12= 5.99D-14 1.00D-09 XBig12= 1.72D-11 3.48D-07. 3 vectors produced by pass 7 Test12= 5.99D-14 1.00D-09 XBig12= 2.43D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 814 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 353.82 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 397.290 -4.664 341.171 39.245 2.896 322.998 403.742 -6.077 374.759 43.714 -1.901 351.461 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT152049.200S Wed Sep 15 01:08:17 2021 8.88922510e-01 -1.39617357e+00 2.58266627e+00 3.97289855e+02 -4.66432632e+00 3.41170996e+02 3.92452264e+01 2.89591056e+00 3.22998387e+02 -3.7774 0.0020 0.0022 0.0024 3.3949 9.6320 12.6438 22.4169 27.9069 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 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-0.000001486 0.000002609 -0.000001381 0.000004135 -0.000002617 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 15-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] 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 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/water/CON #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 mefentrifluconazole CONF64 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 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 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 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 719 A 692 A 692 1109 719 102 102 2660.1844745783 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496783557 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.706835 0.000000 8.601003 2.152662 0.000000 8.575686 2.155026 2.190627 0.000000 10.568956 4.188026 2.676422 2.678810 0.000000 5.912283 4.837127 5.857374 5.681181 6.517453 0.000000 11.365314 6.019994 5.213002 4.525302 2.978726 6.192288 0.000000 11.287931 5.704043 5.074277 3.896655 2.857376 6.563962 1.364325 0.000000 11.383540 6.917453 6.721807 5.491257 4.837593 6.170264 2.194013 2.257355 0.000000 10.350304 4.512882 3.128181 3.475741 1.429478 5.748638 2.503131 3.022986 4.481819 0.000000 8.953355 3.715105 3.025691 3.208527 2.476678 4.211091 2.956922 3.445681 4.352351 1.544345 0.000000 11.481431 5.884237 4.641077 4.588979 2.399541 6.396228 1.459215 2.460867 3.614723 1.552488 2.564390 0.000000 10.798409 5.088849 3.325127 4.466451 2.371537 6.435714 3.814501 4.469171 5.878094 1.530143 2.519269 2.501457 0.000000 7.748823 2.386029 2.398462 2.408942 2.979731 3.708689 4.006254 4.102603 5.044276 2.639396 1.411974 3.841821 3.484022 0.000000 9.023692 4.755083 4.325827 4.484855 3.725289 3.633869 3.167353 4.010814 4.201112 2.516663 1.403759 2.908844 3.232471 2.393308 0.000000 6.553497 2.620873 3.481887 3.335603 4.362412 2.436934 4.902478 5.032657 5.474262 3.905915 2.444878 4.930616 4.678799 1.401073 2.753435 0.000000 8.041459 4.893206 5.014217 5.058660 4.906160 2.363547 4.254129 4.970811 4.727379 3.826660 2.454275 4.245840 4.488871 2.793760 1.385988 2.403178 0.000000 6.731847 3.996289 4.668665 4.578438 5.156237 1.384342 5.003262 5.404553 5.327671 4.369053 2.828939 5.092757 5.090372 2.422254 2.390781 1.387365 1.388447 0.000000 7.840186 1.362282 1.353006 1.358753 2.844892 4.893536 4.772840 4.517654 5.911529 3.188831 2.593202 4.559268 3.888489 1.517165 3.829693 2.458396 4.304466 3.759219 0.000000 11.406641 6.721438 6.218155 5.406949 4.235192 5.938807 1.341367 2.206455 1.329025 3.581785 3.599495 2.528614 4.830458 4.594329 3.317607 5.166687 4.087244 4.947806 5.595917 0.000000 11.291269 6.284360 6.041455 4.584885 4.093183 6.514570 2.100871 1.322878 1.359574 4.140399 4.202907 3.500238 5.624541 4.715765 4.492085 5.348620 5.170099 5.549024 5.257551 2.101172 0.000000 4.517246 4.658930 6.063599 5.928845 7.204877 1.396299 7.286479 7.498767 7.288957 6.613948 5.079710 7.457943 7.233878 4.243508 4.772292 2.849839 3.621801 2.395182 5.098646 7.148004 7.473143 0.000000 4.023105 4.627607 5.948851 6.260689 7.493325 2.417012 7.994771 8.258216 8.305399 6.905513 5.438927 7.932875 7.259487 4.545542 5.242151 3.285186 4.218980 3.072037 5.223809 8.015132 8.416204 1.391972 0.000000 4.025102 5.171900 6.862407 6.357665 7.963918 2.391228 7.932505 7.965930 7.619165 7.525197 6.010736 8.306552 8.309389 5.074274 5.784396 3.697388 4.656297 3.417794 5.755836 7.712566 7.758528 1.388793 2.425274 0.000000 2.729659 5.109593 6.660738 6.967316 8.490332 3.682778 9.213326 9.362568 9.490939 8.045782 6.622530 9.161416 8.367653 5.580482 6.564040 4.365634 5.587949 4.379050 5.978088 9.280414 9.510061 2.403387 1.391673 2.799307 0.000000 2.729914 5.615138 7.496126 7.061750 8.915604 3.667849 9.164401 9.110970 8.899773 8.590267 7.105915 9.492742 9.300431 6.025726 7.009782 4.689717 5.929025 4.632419 6.455801 9.024249 8.937302 2.403281 2.799771 1.394228 2.431533 0.000000 1.767095 5.570443 7.387802 7.326531 9.136167 4.145330 9.724117 9.732390 9.737455 8.802737 7.351792 9.857304 9.306974 6.224994 7.323286 4.946872 6.296369 4.997792 6.538063 9.713141 9.726816 2.750152 2.398975 2.399021 1.392542 1.390571 0.000000 12.391028 6.487378 5.013371 5.014954 2.518055 7.455908 2.084179 2.770403 4.213317 2.144964 3.478197 1.090012 2.743312 4.664162 3.967070 5.861056 5.321632 6.132798 5.128115 3.233431 3.924165 8.477344 8.905517 9.314558 10.098932 10.467684 10.804801 0.000000 11.708318 6.519379 5.313316 5.466734 3.357658 6.355950 2.062638 3.325677 3.912951 2.212637 2.912432 1.087200 2.721315 4.309761 2.763967 5.229110 4.049400 5.125580 5.249210 2.631864 4.147868 7.519623 7.973524 8.455734 9.269194 9.692629 10.036431 1.764378 0.000000 10.823298 5.650313 4.093748 5.264445 3.331568 6.201661 4.105428 5.007515 6.054356 2.169111 2.736134 2.787860 1.091235 3.830327 2.961736 4.804305 4.136566 4.933810 4.538951 4.888196 6.041112 7.090999 7.086480 8.258678 8.266575 9.297844 9.281447 3.196156 2.568498 0.000000 11.836641 5.908815 3.977953 5.051694 2.620508 7.497558 4.081609 4.690494 6.256167 2.161733 3.471371 2.682686 1.092953 4.448418 4.174116 5.707066 5.488030 6.143251 4.673106 5.195999 5.930669 8.312350 8.345660 9.362647 9.435929 10.353687 10.367660 2.474808 2.942968 1.779026 0.000000 10.233807 4.484164 2.595472 4.193951 2.604134 6.405641 4.638950 5.105435 6.617101 2.155822 2.774417 3.454625 1.090953 3.318051 3.673256 4.489516 4.752836 5.095150 3.431442 5.669355 6.256916 7.013755 6.869505 8.102561 7.862073 8.967293 8.841101 3.699395 3.759930 1.774644 1.777266 0.000000 10.018446 5.750329 5.062783 5.297502 4.036298 4.474644 2.987852 4.115642 4.147275 2.676001 2.152547 2.569036 3.200663 3.381687 1.080949 3.833751 2.112450 3.355217 4.729333 3.030667 4.619785 5.697829 6.157977 6.721869 7.508503 7.982303 8.303839 3.586825 2.047823 2.712787 3.978578 3.892454 0.000000 5.651312 2.205450 3.703538 3.435386 5.024949 2.681377 5.806500 5.758734 6.244264 4.788463 3.421129 5.891262 5.526309 2.154677 3.832683 1.079280 3.376905 2.134623 2.614866 6.084897 6.010432 2.543908 2.886559 3.164427 3.703332 3.930215 4.137897 6.771072 6.263720 5.730229 6.533406 5.189194 4.912854 0.000000 10.622681 4.335437 3.233957 2.494598 0.971948 6.504527 2.551054 2.055002 4.154554 1.960609 2.724961 2.482584 3.216089 3.136986 3.888491 4.417266 4.987337 5.193662 3.038194 3.772448 3.252287 7.216119 7.667483 7.836233 8.661997 8.818429 9.177361 2.642557 3.535515 4.076458 3.454394 3.534279 4.227311 5.044121 0.000000 8.404549 5.933795 6.067950 6.123143 5.844979 2.574979 4.811545 5.661192 5.046679 4.669917 3.432189 4.848467 5.234132 3.876697 2.153869 3.384733 1.083026 2.145809 5.386521 4.390887 5.726594 3.927455 4.566307 4.933828 5.950736 6.239907 6.646791 5.922569 4.444501 4.709905 6.185449 5.585822 2.439019 4.269796 5.910755 0.000000 11.619424 7.290132 6.750169 6.190594 4.888072 5.907283 2.127485 3.233503 2.154683 3.970489 3.901554 2.855550 4.991210 5.017383 3.251000 5.468562 3.922636 5.002392 6.187622 1.077988 3.157525 7.213868 8.051793 7.872125 9.377454 9.227109 9.884176 3.607796 2.518901 4.811953 5.381467 5.889674 2.691139 6.453663 4.586515 3.982372 0.000000 11.398443 6.509182 6.477297 4.740342 4.699709 7.006013 3.140797 2.101578 2.153322 4.978840 4.990298 4.485186 6.483348 5.269559 5.382750 5.824719 5.946494 6.135028 5.612117 3.143747 1.078777 7.840590 8.836090 7.952935 9.833682 9.052123 9.914218 4.822617 5.200071 6.982747 6.775892 7.024162 5.617904 6.332213 3.770085 6.531100 4.171517 0.000000 4.885249 4.655907 5.611894 6.259197 7.154077 2.648995 7.754009 8.151322 8.304070 6.452834 5.056244 7.510875 6.610744 4.326542 4.812292 3.253505 3.893373 2.982174 5.085066 7.844639 8.443131 2.148428 1.083137 3.401119 2.155747 3.882802 3.388353 8.460823 7.471139 6.346264 7.693143 6.200988 5.654237 3.119863 7.449086 4.232269 7.804864 8.973826 0.000000 4.888691 5.574985 7.221134 6.427420 7.999969 2.605899 7.638153 7.617917 7.044283 7.576878 6.091732 8.191637 8.517729 5.261570 5.805322 3.956593 4.690518 3.584017 6.012851 7.287154 7.242966 2.143718 3.400302 1.082832 3.881997 2.159016 3.388618 9.204183 8.353754 8.486941 9.537758 8.428583 6.691830 3.562305 7.750985 4.905968 7.472279 7.368895 4.284867 0.000000 2.868089 5.488074 6.899662 7.480992 8.930705 4.564429 9.884356 10.066347 10.332690 8.496588 7.151631 9.697511 8.644644 6.124290 7.148881 5.039962 6.260399 5.131455 6.405046 10.037108 10.316981 3.388727 2.152063 3.881567 1.082284 3.410043 2.155430 10.593773 9.789472 8.527844 9.691387 8.040902 8.063375 4.403384 9.198632 6.630781 10.114176 10.673846 2.491287 4.964278 0.000000 2.870494 6.297516 8.274227 7.631511 9.632038 4.542144 9.800180 9.645417 9.352656 9.388947 7.926910 10.242494 10.189275 6.826542 7.859534 5.528052 6.790984 5.508971 7.174572 9.612044 9.363670 3.387921 3.882087 2.154120 3.410837 1.082332 2.154369 11.205657 10.487063 10.233001 11.224059 9.874131 8.829672 4.735181 9.453789 7.084353 9.864037 9.367190 4.965133 2.495153 4.301697 0.000000 C18H15ClF3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3352031 0.0880805 0.0807470 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= 692 RedAO= T EigKep= 1.30D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 8.90D-07 NBFU= 689 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= 706 706 706 706 706 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.81668344538 -1769.81668344591 -0.000000000529 -1769.81668345 2 1.763752569712e+03 -9.480380560907e+03 3.286665540103e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307352839 LenY= 5306835159 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. PT2082.300S Wed Sep 15 01:09:32 2021 GINC-DEPAZ04 PAULAPLA 15-Sep-2021 0 Wavefunction mefentrifluconazole CONF64 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.8166834 RMSD=2.807e-10 Dipole=0.1863764,1.5484054,-2.6414681 Quadrupole=-4.7362076,-6.6161327,11.3523403,6.287775,-14.5240595,-6.7278159 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -5.8268427275 -3.8280962992 0.4837199042 0 0.6686686176 -2.2850656853 1.1232736539 0 2.5850764484 -2.0624666229 0.1683995758 0 2.1010695318 -0.9166076266 1.9716169876 0 3.9260716688 0.2431151347 0.3903414714 0 -2.4083909689 0.7421316175 -1.059746857 0 3.1650167647 3.1179215253 0.2197765049 0 3.2667632704 2.7760727653 1.5366553372 0 1.863625269 4.5264589707 1.2856538281 0 3.3324394404 0.8258342152 -0.7721762329 0 1.7934194379 0.6982224437 -0.7837998942 0 3.78841217 2.308998837 -0.8224950517 0 3.9286420646 0.0940770982 -1.976506693 0 1.0265635209 -0.2564971971 -0.0808672406 0 1.0835771022 1.5840085259 -1.6096611728 0 -0.3718705354 -0.2548041368 -0.1668015567 0 -0.2984107723 1.5818702213 -1.7148638505 0 -1.0290292326 0.6640019452 -0.9722331083 0 1.608059714 -1.3582842423 0.7849948493 0 2.3167804269 4.1494585352 0.0945084043 0 2.4708892998 3.6506005005 2.1297765241 0 -3.1732610108 -0.3622183814 -0.6789100369 0 -3.1232021596 -1.5381619294 -1.4220358838 0 -4.0237424742 -0.2301815396 0.411040566 0 -3.9379462391 -2.6079875821 -1.0636787107 0 -4.8474259661 -1.2961140162 0.7704932279 0 -4.7900959004 -2.4712025169 0.029164032 0 4.8686371565 2.3198020177 -0.6771532016 0 3.5680041112 2.7838774 -1.7753408481 0 3.5061290582 0.478582582 -2.9062550558 0 5.0130366368 0.2294487984 -1.9940621388 0 3.705983378 -0.9713606515 -1.9027183879 0 1.6247384819 2.3038007584 -2.2075702186 0 -0.9486350244 -0.9764541467 0.3912390807 0 3.7082266047 0.8062575737 1.1519828831 0 -0.8093659024 2.2848431955 -2.3611596784 0 2.0698906747 4.5892567401 -0.8582141129 0 2.3300182036 3.6562705098 3.1993008409 0 -2.4506981463 -1.6150772903 -2.2676168336 0 -4.0398785987 0.6960527232 0.9717149139 0 -3.9123214613 -3.5294103006 -1.6308314121 0 -5.5165763127 -1.2089745813 1.6167129533 Gaussian 16 15-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] 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 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/water/CON #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 mefentrifluconazole CONF64 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 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 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 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 719 A 692 A 692 1109 719 102 102 2660.1844745783 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496783557 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.706835 0.000000 8.601003 2.152662 0.000000 8.575686 2.155026 2.190627 0.000000 10.568956 4.188026 2.676422 2.678810 0.000000 5.912283 4.837127 5.857374 5.681181 6.517453 0.000000 11.365314 6.019994 5.213002 4.525302 2.978726 6.192288 0.000000 11.287931 5.704043 5.074277 3.896655 2.857376 6.563962 1.364325 0.000000 11.383540 6.917453 6.721807 5.491257 4.837593 6.170264 2.194013 2.257355 0.000000 10.350304 4.512882 3.128181 3.475741 1.429478 5.748638 2.503131 3.022986 4.481819 0.000000 8.953355 3.715105 3.025691 3.208527 2.476678 4.211091 2.956922 3.445681 4.352351 1.544345 0.000000 11.481431 5.884237 4.641077 4.588979 2.399541 6.396228 1.459215 2.460867 3.614723 1.552488 2.564390 0.000000 10.798409 5.088849 3.325127 4.466451 2.371537 6.435714 3.814501 4.469171 5.878094 1.530143 2.519269 2.501457 0.000000 7.748823 2.386029 2.398462 2.408942 2.979731 3.708689 4.006254 4.102603 5.044276 2.639396 1.411974 3.841821 3.484022 0.000000 9.023692 4.755083 4.325827 4.484855 3.725289 3.633869 3.167353 4.010814 4.201112 2.516663 1.403759 2.908844 3.232471 2.393308 0.000000 6.553497 2.620873 3.481887 3.335603 4.362412 2.436934 4.902478 5.032657 5.474262 3.905915 2.444878 4.930616 4.678799 1.401073 2.753435 0.000000 8.041459 4.893206 5.014217 5.058660 4.906160 2.363547 4.254129 4.970811 4.727379 3.826660 2.454275 4.245840 4.488871 2.793760 1.385988 2.403178 0.000000 6.731847 3.996289 4.668665 4.578438 5.156237 1.384342 5.003262 5.404553 5.327671 4.369053 2.828939 5.092757 5.090372 2.422254 2.390781 1.387365 1.388447 0.000000 7.840186 1.362282 1.353006 1.358753 2.844892 4.893536 4.772840 4.517654 5.911529 3.188831 2.593202 4.559268 3.888489 1.517165 3.829693 2.458396 4.304466 3.759219 0.000000 11.406641 6.721438 6.218155 5.406949 4.235192 5.938807 1.341367 2.206455 1.329025 3.581785 3.599495 2.528614 4.830458 4.594329 3.317607 5.166687 4.087244 4.947806 5.595917 0.000000 11.291269 6.284360 6.041455 4.584885 4.093183 6.514570 2.100871 1.322878 1.359574 4.140399 4.202907 3.500238 5.624541 4.715765 4.492085 5.348620 5.170099 5.549024 5.257551 2.101172 0.000000 4.517246 4.658930 6.063599 5.928845 7.204877 1.396299 7.286479 7.498767 7.288957 6.613948 5.079710 7.457943 7.233878 4.243508 4.772292 2.849839 3.621801 2.395182 5.098646 7.148004 7.473143 0.000000 4.023105 4.627607 5.948851 6.260689 7.493325 2.417012 7.994771 8.258216 8.305399 6.905513 5.438927 7.932875 7.259487 4.545542 5.242151 3.285186 4.218980 3.072037 5.223809 8.015132 8.416204 1.391972 0.000000 4.025102 5.171900 6.862407 6.357665 7.963918 2.391228 7.932505 7.965930 7.619165 7.525197 6.010736 8.306552 8.309389 5.074274 5.784396 3.697388 4.656297 3.417794 5.755836 7.712566 7.758528 1.388793 2.425274 0.000000 2.729659 5.109593 6.660738 6.967316 8.490332 3.682778 9.213326 9.362568 9.490939 8.045782 6.622530 9.161416 8.367653 5.580482 6.564040 4.365634 5.587949 4.379050 5.978088 9.280414 9.510061 2.403387 1.391673 2.799307 0.000000 2.729914 5.615138 7.496126 7.061750 8.915604 3.667849 9.164401 9.110970 8.899773 8.590267 7.105915 9.492742 9.300431 6.025726 7.009782 4.689717 5.929025 4.632419 6.455801 9.024249 8.937302 2.403281 2.799771 1.394228 2.431533 0.000000 1.767095 5.570443 7.387802 7.326531 9.136167 4.145330 9.724117 9.732390 9.737455 8.802737 7.351792 9.857304 9.306974 6.224994 7.323286 4.946872 6.296369 4.997792 6.538063 9.713141 9.726816 2.750152 2.398975 2.399021 1.392542 1.390571 0.000000 12.391028 6.487378 5.013371 5.014954 2.518055 7.455908 2.084179 2.770403 4.213317 2.144964 3.478197 1.090012 2.743312 4.664162 3.967070 5.861056 5.321632 6.132798 5.128115 3.233431 3.924165 8.477344 8.905517 9.314558 10.098932 10.467684 10.804801 0.000000 11.708318 6.519379 5.313316 5.466734 3.357658 6.355950 2.062638 3.325677 3.912951 2.212637 2.912432 1.087200 2.721315 4.309761 2.763967 5.229110 4.049400 5.125580 5.249210 2.631864 4.147868 7.519623 7.973524 8.455734 9.269194 9.692629 10.036431 1.764378 0.000000 10.823298 5.650313 4.093748 5.264445 3.331568 6.201661 4.105428 5.007515 6.054356 2.169111 2.736134 2.787860 1.091235 3.830327 2.961736 4.804305 4.136566 4.933810 4.538951 4.888196 6.041112 7.090999 7.086480 8.258678 8.266575 9.297844 9.281447 3.196156 2.568498 0.000000 11.836641 5.908815 3.977953 5.051694 2.620508 7.497558 4.081609 4.690494 6.256167 2.161733 3.471371 2.682686 1.092953 4.448418 4.174116 5.707066 5.488030 6.143251 4.673106 5.195999 5.930669 8.312350 8.345660 9.362647 9.435929 10.353687 10.367660 2.474808 2.942968 1.779026 0.000000 10.233807 4.484164 2.595472 4.193951 2.604134 6.405641 4.638950 5.105435 6.617101 2.155822 2.774417 3.454625 1.090953 3.318051 3.673256 4.489516 4.752836 5.095150 3.431442 5.669355 6.256916 7.013755 6.869505 8.102561 7.862073 8.967293 8.841101 3.699395 3.759930 1.774644 1.777266 0.000000 10.018446 5.750329 5.062783 5.297502 4.036298 4.474644 2.987852 4.115642 4.147275 2.676001 2.152547 2.569036 3.200663 3.381687 1.080949 3.833751 2.112450 3.355217 4.729333 3.030667 4.619785 5.697829 6.157977 6.721869 7.508503 7.982303 8.303839 3.586825 2.047823 2.712787 3.978578 3.892454 0.000000 5.651312 2.205450 3.703538 3.435386 5.024949 2.681377 5.806500 5.758734 6.244264 4.788463 3.421129 5.891262 5.526309 2.154677 3.832683 1.079280 3.376905 2.134623 2.614866 6.084897 6.010432 2.543908 2.886559 3.164427 3.703332 3.930215 4.137897 6.771072 6.263720 5.730229 6.533406 5.189194 4.912854 0.000000 10.622681 4.335437 3.233957 2.494598 0.971948 6.504527 2.551054 2.055002 4.154554 1.960609 2.724961 2.482584 3.216089 3.136986 3.888491 4.417266 4.987337 5.193662 3.038194 3.772448 3.252287 7.216119 7.667483 7.836233 8.661997 8.818429 9.177361 2.642557 3.535515 4.076458 3.454394 3.534279 4.227311 5.044121 0.000000 8.404549 5.933795 6.067950 6.123143 5.844979 2.574979 4.811545 5.661192 5.046679 4.669917 3.432189 4.848467 5.234132 3.876697 2.153869 3.384733 1.083026 2.145809 5.386521 4.390887 5.726594 3.927455 4.566307 4.933828 5.950736 6.239907 6.646791 5.922569 4.444501 4.709905 6.185449 5.585822 2.439019 4.269796 5.910755 0.000000 11.619424 7.290132 6.750169 6.190594 4.888072 5.907283 2.127485 3.233503 2.154683 3.970489 3.901554 2.855550 4.991210 5.017383 3.251000 5.468562 3.922636 5.002392 6.187622 1.077988 3.157525 7.213868 8.051793 7.872125 9.377454 9.227109 9.884176 3.607796 2.518901 4.811953 5.381467 5.889674 2.691139 6.453663 4.586515 3.982372 0.000000 11.398443 6.509182 6.477297 4.740342 4.699709 7.006013 3.140797 2.101578 2.153322 4.978840 4.990298 4.485186 6.483348 5.269559 5.382750 5.824719 5.946494 6.135028 5.612117 3.143747 1.078777 7.840590 8.836090 7.952935 9.833682 9.052123 9.914218 4.822617 5.200071 6.982747 6.775892 7.024162 5.617904 6.332213 3.770085 6.531100 4.171517 0.000000 4.885249 4.655907 5.611894 6.259197 7.154077 2.648995 7.754009 8.151322 8.304070 6.452834 5.056244 7.510875 6.610744 4.326542 4.812292 3.253505 3.893373 2.982174 5.085066 7.844639 8.443131 2.148428 1.083137 3.401119 2.155747 3.882802 3.388353 8.460823 7.471139 6.346264 7.693143 6.200988 5.654237 3.119863 7.449086 4.232269 7.804864 8.973826 0.000000 4.888691 5.574985 7.221134 6.427420 7.999969 2.605899 7.638153 7.617917 7.044283 7.576878 6.091732 8.191637 8.517729 5.261570 5.805322 3.956593 4.690518 3.584017 6.012851 7.287154 7.242966 2.143718 3.400302 1.082832 3.881997 2.159016 3.388618 9.204183 8.353754 8.486941 9.537758 8.428583 6.691830 3.562305 7.750985 4.905968 7.472279 7.368895 4.284867 0.000000 2.868089 5.488074 6.899662 7.480992 8.930705 4.564429 9.884356 10.066347 10.332690 8.496588 7.151631 9.697511 8.644644 6.124290 7.148881 5.039962 6.260399 5.131455 6.405046 10.037108 10.316981 3.388727 2.152063 3.881567 1.082284 3.410043 2.155430 10.593773 9.789472 8.527844 9.691387 8.040902 8.063375 4.403384 9.198632 6.630781 10.114176 10.673846 2.491287 4.964278 0.000000 2.870494 6.297516 8.274227 7.631511 9.632038 4.542144 9.800180 9.645417 9.352656 9.388947 7.926910 10.242494 10.189275 6.826542 7.859534 5.528052 6.790984 5.508971 7.174572 9.612044 9.363670 3.387921 3.882087 2.154120 3.410837 1.082332 2.154369 11.205657 10.487063 10.233001 11.224059 9.874131 8.829672 4.735181 9.453789 7.084353 9.864037 9.367190 4.965133 2.495153 4.301697 0.000000 C18H15ClF3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3352031 0.0880805 0.0807470 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= 692 RedAO= T EigKep= 1.30D-06 NBF= 692 NBsUse= 689 1.00D-06 EigRej= 8.90D-07 NBFU= 689 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= 706 706 706 706 706 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.81668344538 -1769.81668344554 -0.000000000163 -1769.81668345 2 1.763752569712e+03 -9.480380560906e+03 3.286665540103e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5307352839 LenY= 5306835159 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 4.6016 269.43 0.1031 0.000 100 104 0.10926 102 103 0.67184 -1769.64757605 2 Singlet-A 4.9963 248.15 0.0093 0.000 99 104 -0.18296 100 106 0.14393 101 103 -0.34252 101 104 -0.14826 102 105 0.51581 3 Singlet-A 5.0075 247.60 0.2113 0.000 102 104 0.68125 4 Singlet-A 5.1682 239.90 0.0518 0.000 101 103 0.56462 102 105 0.40831 5 Singlet-A 5.3343 232.43 0.0651 0.000 100 103 -0.17739 101 104 0.29715 101 105 -0.12024 102 103 -0.10393 102 106 0.56282 6 Singlet-A 5.4870 225.96 0.0010 0.000 99 104 -0.13618 99 105 -0.10780 99 106 0.10912 100 104 -0.17270 101 103 0.11220 101 104 -0.14084 101 105 0.52432 102 105 -0.11371 102 106 0.25653 7 Singlet-A 5.5577 223.09 0.0089 0.000 101 105 0.11105 101 107 -0.14833 102 107 0.66695 8 Singlet-A 5.6005 221.38 0.0251 0.000 98 103 0.21499 99 103 -0.28260 100 103 0.46805 101 104 0.27453 101 106 0.14041 9 Singlet-A 5.6846 218.11 0.0159 0.000 98 103 0.26500 99 103 0.39746 100 103 0.31210 101 104 -0.30451 101 105 -0.17653 102 106 0.13419 10 Singlet-A 5.7637 215.11 0.0031 0.000 98 103 0.37974 99 103 -0.32456 100 103 -0.12642 101 104 -0.23695 101 106 -0.32378 102 108 -0.15251 PT63094.200S Wed Sep 15 01:51:13 2021 GINC-DEPAZ04 PAULAPLA 15-Sep-2021 0 Electronic spectrum mefentrifluconazole CONF64 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.8166834 RMSD=3.082e-10 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -5.8268427275 -3.8280962992 0.4837199042 0 0.6686686176 -2.2850656853 1.1232736539 0 2.5850764484 -2.0624666229 0.1683995758 0 2.1010695318 -0.9166076266 1.9716169876 0 3.9260716688 0.2431151347 0.3903414714 0 -2.4083909689 0.7421316175 -1.059746857 0 3.1650167647 3.1179215253 0.2197765049 0 3.2667632704 2.7760727653 1.5366553372 0 1.863625269 4.5264589707 1.2856538281 0 3.3324394404 0.8258342152 -0.7721762329 0 1.7934194379 0.6982224437 -0.7837998942 0 3.78841217 2.308998837 -0.8224950517 0 3.9286420646 0.0940770982 -1.976506693 0 1.0265635209 -0.2564971971 -0.0808672406 0 1.0835771022 1.5840085259 -1.6096611728 0 -0.3718705354 -0.2548041368 -0.1668015567 0 -0.2984107723 1.5818702213 -1.7148638505 0 -1.0290292326 0.6640019452 -0.9722331083 0 1.608059714 -1.3582842423 0.7849948493 0 2.3167804269 4.1494585352 0.0945084043 0 2.4708892998 3.6506005005 2.1297765241 0 -3.1732610108 -0.3622183814 -0.6789100369 0 -3.1232021596 -1.5381619294 -1.4220358838 0 -4.0237424742 -0.2301815396 0.411040566 0 -3.9379462391 -2.6079875821 -1.0636787107 0 -4.8474259661 -1.2961140162 0.7704932279 0 -4.7900959004 -2.4712025169 0.029164032 0 4.8686371565 2.3198020177 -0.6771532016 0 3.5680041112 2.7838774 -1.7753408481 0 3.5061290582 0.478582582 -2.9062550558 0 5.0130366368 0.2294487984 -1.9940621388 0 3.705983378 -0.9713606515 -1.9027183879 0 1.6247384819 2.3038007584 -2.2075702186 0 -0.9486350244 -0.9764541467 0.3912390807 0 3.7082266047 0.8062575737 1.1519828831 0 -0.8093659024 2.2848431955 -2.3611596784 0 2.0698906747 4.5892567401 -0.8582141129 0 2.3300182036 3.6562705098 3.1993008409 0 -2.4506981463 -1.6150772903 -2.2676168336 0 -4.0398785987 0.6960527232 0.9717149139 0 -3.9123214613 -3.5294103006 -1.6308314121 0 -5.5165763127 -1.2089745813 1.6167129533 Gaussian 16 15-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H15ClF3N3O2)] 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 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/mefentrifluconazole/water/CON #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 mefentrifluconazole CONF64 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 39 40 41 42 35 19 19 19 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 18.9984033 18.9984033 15.9949146 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 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 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 6.7500000 6.7500000 5.6000000 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 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 1358 A 1196 A 1196 1748 1358 102 102 2660.1844745783 42 42 42 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0496783557 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.706835 0.000000 8.601003 2.152662 0.000000 8.575686 2.155026 2.190627 0.000000 10.568956 4.188026 2.676422 2.678810 0.000000 5.912283 4.837127 5.857374 5.681181 6.517453 0.000000 11.365314 6.019994 5.213002 4.525302 2.978726 6.192288 0.000000 11.287931 5.704043 5.074277 3.896655 2.857376 6.563962 1.364325 0.000000 11.383540 6.917453 6.721807 5.491257 4.837593 6.170264 2.194013 2.257355 0.000000 10.350304 4.512882 3.128181 3.475741 1.429478 5.748638 2.503131 3.022986 4.481819 0.000000 8.953355 3.715105 3.025691 3.208527 2.476678 4.211091 2.956922 3.445681 4.352351 1.544345 0.000000 11.481431 5.884237 4.641077 4.588979 2.399541 6.396228 1.459215 2.460867 3.614723 1.552488 2.564390 0.000000 10.798409 5.088849 3.325127 4.466451 2.371537 6.435714 3.814501 4.469171 5.878094 1.530143 2.519269 2.501457 0.000000 7.748823 2.386029 2.398462 2.408942 2.979731 3.708689 4.006254 4.102603 5.044276 2.639396 1.411974 3.841821 3.484022 0.000000 9.023692 4.755083 4.325827 4.484855 3.725289 3.633869 3.167353 4.010814 4.201112 2.516663 1.403759 2.908844 3.232471 2.393308 0.000000 6.553497 2.620873 3.481887 3.335603 4.362412 2.436934 4.902478 5.032657 5.474262 3.905915 2.444878 4.930616 4.678799 1.401073 2.753435 0.000000 8.041459 4.893206 5.014217 5.058660 4.906160 2.363547 4.254129 4.970811 4.727379 3.826660 2.454275 4.245840 4.488871 2.793760 1.385988 2.403178 0.000000 6.731847 3.996289 4.668665 4.578438 5.156237 1.384342 5.003262 5.404553 5.327671 4.369053 2.828939 5.092757 5.090372 2.422254 2.390781 1.387365 1.388447 0.000000 7.840186 1.362282 1.353006 1.358753 2.844892 4.893536 4.772840 4.517654 5.911529 3.188831 2.593202 4.559268 3.888489 1.517165 3.829693 2.458396 4.304466 3.759219 0.000000 11.406641 6.721438 6.218155 5.406949 4.235192 5.938807 1.341367 2.206455 1.329025 3.581785 3.599495 2.528614 4.830458 4.594329 3.317607 5.166687 4.087244 4.947806 5.595917 0.000000 11.291269 6.284360 6.041455 4.584885 4.093183 6.514570 2.100871 1.322878 1.359574 4.140399 4.202907 3.500238 5.624541 4.715765 4.492085 5.348620 5.170099 5.549024 5.257551 2.101172 0.000000 4.517246 4.658930 6.063599 5.928845 7.204877 1.396299 7.286479 7.498767 7.288957 6.613948 5.079710 7.457943 7.233878 4.243508 4.772292 2.849839 3.621801 2.395182 5.098646 7.148004 7.473143 0.000000 4.023105 4.627607 5.948851 6.260689 7.493325 2.417012 7.994771 8.258216 8.305399 6.905513 5.438927 7.932875 7.259487 4.545542 5.242151 3.285186 4.218980 3.072037 5.223809 8.015132 8.416204 1.391972 0.000000 4.025102 5.171900 6.862407 6.357665 7.963918 2.391228 7.932505 7.965930 7.619165 7.525197 6.010736 8.306552 8.309389 5.074274 5.784396 3.697388 4.656297 3.417794 5.755836 7.712566 7.758528 1.388793 2.425274 0.000000 2.729659 5.109593 6.660738 6.967316 8.490332 3.682778 9.213326 9.362568 9.490939 8.045782 6.622530 9.161416 8.367653 5.580482 6.564040 4.365634 5.587949 4.379050 5.978088 9.280414 9.510061 2.403387 1.391673 2.799307 0.000000 2.729914 5.615138 7.496126 7.061750 8.915604 3.667849 9.164401 9.110970 8.899773 8.590267 7.105915 9.492742 9.300431 6.025726 7.009782 4.689717 5.929025 4.632419 6.455801 9.024249 8.937302 2.403281 2.799771 1.394228 2.431533 0.000000 1.767095 5.570443 7.387802 7.326531 9.136167 4.145330 9.724117 9.732390 9.737455 8.802737 7.351792 9.857304 9.306974 6.224994 7.323286 4.946872 6.296369 4.997792 6.538063 9.713141 9.726816 2.750152 2.398975 2.399021 1.392542 1.390571 0.000000 12.391028 6.487378 5.013371 5.014954 2.518055 7.455908 2.084179 2.770403 4.213317 2.144964 3.478197 1.090012 2.743312 4.664162 3.967070 5.861056 5.321632 6.132798 5.128115 3.233431 3.924165 8.477344 8.905517 9.314558 10.098932 10.467684 10.804801 0.000000 11.708318 6.519379 5.313316 5.466734 3.357658 6.355950 2.062638 3.325677 3.912951 2.212637 2.912432 1.087200 2.721315 4.309761 2.763967 5.229110 4.049400 5.125580 5.249210 2.631864 4.147868 7.519623 7.973524 8.455734 9.269194 9.692629 10.036431 1.764378 0.000000 10.823298 5.650313 4.093748 5.264445 3.331568 6.201661 4.105428 5.007515 6.054356 2.169111 2.736134 2.787860 1.091235 3.830327 2.961736 4.804305 4.136566 4.933810 4.538951 4.888196 6.041112 7.090999 7.086480 8.258678 8.266575 9.297844 9.281447 3.196156 2.568498 0.000000 11.836641 5.908815 3.977953 5.051694 2.620508 7.497558 4.081609 4.690494 6.256167 2.161733 3.471371 2.682686 1.092953 4.448418 4.174116 5.707066 5.488030 6.143251 4.673106 5.195999 5.930669 8.312350 8.345660 9.362647 9.435929 10.353687 10.367660 2.474808 2.942968 1.779026 0.000000 10.233807 4.484164 2.595472 4.193951 2.604134 6.405641 4.638950 5.105435 6.617101 2.155822 2.774417 3.454625 1.090953 3.318051 3.673256 4.489516 4.752836 5.095150 3.431442 5.669355 6.256916 7.013755 6.869505 8.102561 7.862073 8.967293 8.841101 3.699395 3.759930 1.774644 1.777266 0.000000 10.018446 5.750329 5.062783 5.297502 4.036298 4.474644 2.987852 4.115642 4.147275 2.676001 2.152547 2.569036 3.200663 3.381687 1.080949 3.833751 2.112450 3.355217 4.729333 3.030667 4.619785 5.697829 6.157977 6.721869 7.508503 7.982303 8.303839 3.586825 2.047823 2.712787 3.978578 3.892454 0.000000 5.651312 2.205450 3.703538 3.435386 5.024949 2.681377 5.806500 5.758734 6.244264 4.788463 3.421129 5.891262 5.526309 2.154677 3.832683 1.079280 3.376905 2.134623 2.614866 6.084897 6.010432 2.543908 2.886559 3.164427 3.703332 3.930215 4.137897 6.771072 6.263720 5.730229 6.533406 5.189194 4.912854 0.000000 10.622681 4.335437 3.233957 2.494598 0.971948 6.504527 2.551054 2.055002 4.154554 1.960609 2.724961 2.482584 3.216089 3.136986 3.888491 4.417266 4.987337 5.193662 3.038194 3.772448 3.252287 7.216119 7.667483 7.836233 8.661997 8.818429 9.177361 2.642557 3.535515 4.076458 3.454394 3.534279 4.227311 5.044121 0.000000 8.404549 5.933795 6.067950 6.123143 5.844979 2.574979 4.811545 5.661192 5.046679 4.669917 3.432189 4.848467 5.234132 3.876697 2.153869 3.384733 1.083026 2.145809 5.386521 4.390887 5.726594 3.927455 4.566307 4.933828 5.950736 6.239907 6.646791 5.922569 4.444501 4.709905 6.185449 5.585822 2.439019 4.269796 5.910755 0.000000 11.619424 7.290132 6.750169 6.190594 4.888072 5.907283 2.127485 3.233503 2.154683 3.970489 3.901554 2.855550 4.991210 5.017383 3.251000 5.468562 3.922636 5.002392 6.187622 1.077988 3.157525 7.213868 8.051793 7.872125 9.377454 9.227109 9.884176 3.607796 2.518901 4.811953 5.381467 5.889674 2.691139 6.453663 4.586515 3.982372 0.000000 11.398443 6.509182 6.477297 4.740342 4.699709 7.006013 3.140797 2.101578 2.153322 4.978840 4.990298 4.485186 6.483348 5.269559 5.382750 5.824719 5.946494 6.135028 5.612117 3.143747 1.078777 7.840590 8.836090 7.952935 9.833682 9.052123 9.914218 4.822617 5.200071 6.982747 6.775892 7.024162 5.617904 6.332213 3.770085 6.531100 4.171517 0.000000 4.885249 4.655907 5.611894 6.259197 7.154077 2.648995 7.754009 8.151322 8.304070 6.452834 5.056244 7.510875 6.610744 4.326542 4.812292 3.253505 3.893373 2.982174 5.085066 7.844639 8.443131 2.148428 1.083137 3.401119 2.155747 3.882802 3.388353 8.460823 7.471139 6.346264 7.693143 6.200988 5.654237 3.119863 7.449086 4.232269 7.804864 8.973826 0.000000 4.888691 5.574985 7.221134 6.427420 7.999969 2.605899 7.638153 7.617917 7.044283 7.576878 6.091732 8.191637 8.517729 5.261570 5.805322 3.956593 4.690518 3.584017 6.012851 7.287154 7.242966 2.143718 3.400302 1.082832 3.881997 2.159016 3.388618 9.204183 8.353754 8.486941 9.537758 8.428583 6.691830 3.562305 7.750985 4.905968 7.472279 7.368895 4.284867 0.000000 2.868089 5.488074 6.899662 7.480992 8.930705 4.564429 9.884356 10.066347 10.332690 8.496588 7.151631 9.697511 8.644644 6.124290 7.148881 5.039962 6.260399 5.131455 6.405046 10.037108 10.316981 3.388727 2.152063 3.881567 1.082284 3.410043 2.155430 10.593773 9.789472 8.527844 9.691387 8.040902 8.063375 4.403384 9.198632 6.630781 10.114176 10.673846 2.491287 4.964278 0.000000 2.870494 6.297516 8.274227 7.631511 9.632038 4.542144 9.800180 9.645417 9.352656 9.388947 7.926910 10.242494 10.189275 6.826542 7.859534 5.528052 6.790984 5.508971 7.174572 9.612044 9.363670 3.387921 3.882087 2.154120 3.410837 1.082332 2.154369 11.205657 10.487063 10.233001 11.224059 9.874131 8.829672 4.735181 9.453789 7.084353 9.864037 9.367190 4.965133 2.495153 4.301697 0.000000 C18H15ClF3N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 382.65970959999976 AuxInfo=1/0/N:13,25,26,23,24,17,15,16,12,21,20,27,22,18,11,14,10,19,1,2,3,4,9,8,7,5,6/E:(2,3)(4,5)(20,21,22)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.2,24.2/rA:42ClFFFOONN2N2CC3CCC3C3C3C3C3CC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;;;s7;;s5;s10;s7s10;s10;s11;s11;s14;s15;s6s16s17;s2s3s4s14;s7s9;s8s9;s6;s22;s22;s23;s24;s1s25s26;s12;s12;s13;s13;s13;s15;s16;s5;s17;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3352031 0.0880805 0.0807470 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= 1196 RedAO= T EigKep= 1.09D-06 NBF= 1196 NBsUse= 1190 1.00D-06 EigRej= 8.95D-07 NBFU= 1190 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= 1331 1324 1325 1331 1331 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1769.82128292430 -1769.86471801757 -0.043435093268 -1769.90832445650 -0.043606438927 -1769.90895905505 -0.000634598548 -1769.90901062759 -0.000051572547 -1769.90901515662 -0.000004529023 -1769.90901619202 -0.000001035403 -1769.90901622826 -0.000000036243 -1769.90901623801 -0.000000009746 -1769.90901623840 -0.000000000393 -1769.90901623839 0.000000000006 -1769.90901623856 -0.000000000162 -1769.90901624 12 1.763290841476e+03 -9.480585258543e+03 3.287239633183e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 5308416000 LenX= 5304674829 LenY= 5302829307 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. PT56691.900S Wed Sep 15 02:26:27 2021 GINC-DEPAZ04 PAULAPLA 15-Sep-2021 0 Single Point mefentrifluconazole CONF64 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1769.9090162 RMSD=4.320e-09 Dipole=0.2098705,1.5345054,-2.5964474 Quadrupole=-4.5207068,-6.6514483,11.1721551,5.6757315,-13.998879,-6.6102173 PG=C01 [X(C18H15Cl1F3N3O2)] 0 -5.8268427275 -3.8280962992 0.4837199042 0 0.6686686176 -2.2850656853 1.1232736539 0 2.5850764484 -2.0624666229 0.1683995758 0 2.1010695318 -0.9166076266 1.9716169876 0 3.9260716688 0.2431151347 0.3903414714 0 -2.4083909689 0.7421316175 -1.059746857 0 3.1650167647 3.1179215253 0.2197765049 0 3.2667632704 2.7760727653 1.5366553372 0 1.863625269 4.5264589707 1.2856538281 0 3.3324394404 0.8258342152 -0.7721762329 0 1.7934194379 0.6982224437 -0.7837998942 0 3.78841217 2.308998837 -0.8224950517 0 3.9286420646 0.0940770982 -1.976506693 0 1.0265635209 -0.2564971971 -0.0808672406 0 1.0835771022 1.5840085259 -1.6096611728 0 -0.3718705354 -0.2548041368 -0.1668015567 0 -0.2984107723 1.5818702213 -1.7148638505 0 -1.0290292326 0.6640019452 -0.9722331083 0 1.608059714 -1.3582842423 0.7849948493 0 2.3167804269 4.1494585352 0.0945084043 0 2.4708892998 3.6506005005 2.1297765241 0 -3.1732610108 -0.3622183814 -0.6789100369 0 -3.1232021596 -1.5381619294 -1.4220358838 0 -4.0237424742 -0.2301815396 0.411040566 0 -3.9379462391 -2.6079875821 -1.0636787107 0 -4.8474259661 -1.2961140162 0.7704932279 0 -4.7900959004 -2.4712025169 0.029164032 0 4.8686371565 2.3198020177 -0.6771532016 0 3.5680041112 2.7838774 -1.7753408481 0 3.5061290582 0.478582582 -2.9062550558 0 5.0130366368 0.2294487984 -1.9940621388 0 3.705983378 -0.9713606515 -1.9027183879 0 1.6247384819 2.3038007584 -2.2075702186 0 -0.9486350244 -0.9764541467 0.3912390807 0 3.7082266047 0.8062575737 1.1519828831 0 -0.8093659024 2.2848431955 -2.3611596784 0 2.0698906747 4.5892567401 -0.8582141129 0 2.3300182036 3.6562705098 3.1993008409 0 -2.4506981463 -1.6150772903 -2.2676168336 0 -4.0398785987 0.6960527232 0.9717149139 0 -3.9123214613 -3.5294103006 -1.6308314121 0 -5.5165763127 -1.2089745813 1.6167129533