Gaussian 16 GINC-CIBELES2-325 APULGAR Optimization metrafenone CONF16 water EM64L-G16RevC.01 25-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 105 105 702 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C19H21BrO5)] C1[X(C19H21BrO5)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 388.10429999999974 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nBr0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7179,-1.0484,1.4369;-.9355,-.6369,-1.4923;-2.9059,-2.3687,-.5602;-4.5826,-1.5537,1.3256;.7012,1.9482,-2.7961;-.5477,3.058,-.4773;-1.5926,1.0116,.0679;-2.5049,1.4632,1.0362;.8765,1.1949,-.5968;-.4518,1.8518,-.3578;-1.7463,-.2758,-.4742;1.5388,.5258,.4328;-2.7558,-1.1205,-.0352;-3.5034,.6041,1.4778;-3.6389,-.6779,.9556;1.4373,1.2974,-1.8775;-2.4212,2.8176,1.6805;2.7686,-.0676,.1251;2.667,.7127,-2.1431;.9663,.4543,1.8183;3.3258,.0255,-1.1356;-.1585,-1.8266,-1.3682;-3.7376,-2.4178,-1.7166;-5.539,-1.1539,2.2946;1.2202,2.0906,-4.1069;-4.1799,.9553,2.245;-3.0835,2.8609,2.5433;-1.4141,3.0496,2.0282;-2.7206,3.6125,.9986;3.1244,.7662,-3.121;.5526,-.5337,2.0297;1.7295,.6537,2.5697;.1764,1.182,1.9833;4.2793,-.4348,-1.3579;.0135,-2.0973,-.3259;.8035,-1.6268,-1.8391;-.6283,-2.6631,-1.8851;-4.7586,-2.1006,-1.4925;-3.7587,-3.4531,-2.0514;-3.3464,-1.7958,-2.5245;-6.1199,-.2921,1.9589;-5.0713,-.921,3.2536;-6.2092,-1.9992,2.4276;2.1618,2.6444,-4.1124;.4796,2.6539,-4.669;1.3698,1.1238,-4.5931; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4718747/Gau-11310.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4718747/" chk=/home/apulgar/almacen/pesticidas/B/metrafenone/gaussian/water/CONF16/opt-b3 #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 metrafenone CONF16 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 43 44 45 46 79 16 16 16 16 16 12 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 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 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 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 -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 R45 R46 R47 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 11 12 12 13 14 14 16 17 17 17 18 19 19 20 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25 18 11 22 13 23 15 24 16 25 10 8 10 11 14 17 10 12 16 13 18 20 15 15 26 19 27 28 29 21 21 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.8932 1.3507 1.4263 1.3624 1.4252 1.3396 1.4191 1.3451 1.417 1.2159 1.4049 1.4794 1.4053 1.3893 1.5021 1.501 1.3952 1.4018 1.3875 1.3997 1.5008 1.3991 1.3909 1.0815 1.3873 1.0885 1.0904 1.0893 1.3815 1.3861 1.0809 1.0918 1.0895 1.0866 1.0819 1.0906 1.0896 1.0898 1.0924 1.0884 1.092 1.0921 1.0921 1.087 1.0923 1.0871 1.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A74 A75 A76 A77 A78 A79 11 13 15 16 8 8 10 7 7 14 10 10 12 6 6 7 2 2 7 9 9 18 3 3 11 8 8 15 4 4 13 5 5 9 8 8 8 27 27 28 1 1 12 16 16 21 12 12 12 31 31 32 18 18 19 2 2 2 35 35 36 3 3 3 38 38 39 4 4 4 41 41 42 5 5 5 44 44 45 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 23 24 25 10 11 11 14 17 17 12 16 16 7 9 9 7 13 13 18 20 20 11 15 15 15 26 26 13 14 14 9 19 19 27 28 29 28 29 29 12 21 21 21 30 30 31 32 33 32 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 118.9746 114.1128 118.6302 118.6806 121.0976 119.2944 119.5802 119.1433 123.3165 117.4689 120.8273 117.8744 121.2883 122.0595 119.2298 118.6679 118.0325 120.8267 121.0167 117.2693 121.534 121.194 121.067 119.5482 119.3831 121.3779 118.3116 120.3104 115.683 124.5827 119.7322 116.1251 123.9358 119.9157 109.9989 112.3401 111.9756 107.5034 107.4457 107.3453 120.5226 117.7118 121.7626 119.4101 121.8315 118.7539 111.495 111.1457 112.6859 107.3046 107.5259 106.3788 120.3347 120.9498 118.7154 112.0974 106.8856 111.3582 108.6164 109.3145 108.4423 111.6509 107.0792 111.8181 108.7327 108.7364 108.7322 111.7724 111.7841 106.2593 109.2351 108.8653 108.8105 111.7957 106.3099 111.8921 108.7834 109.1771 108.7639 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 22 22 11 11 11 23 23 13 13 13 24 24 15 15 15 25 25 16 16 16 10 10 11 11 8 8 11 11 8 8 10 10 7 7 17 17 7 7 7 14 14 14 12 12 16 16 10 10 16 16 10 10 12 12 2 2 7 7 9 9 20 20 9 9 9 18 18 18 3 3 11 11 8 8 26 26 5 5 9 9 1 1 12 12 16 16 30 30 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 11 11 22 22 22 13 13 23 23 23 15 15 24 24 24 16 16 25 25 25 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 17 17 17 17 17 17 10 10 10 10 12 12 12 12 16 16 16 16 13 13 13 13 18 18 18 18 20 20 20 20 20 20 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 21 21 21 21 21 7 13 35 36 37 11 15 38 39 40 13 14 41 42 43 9 19 44 45 46 14 17 14 17 6 9 6 9 2 13 2 13 15 26 15 26 27 28 29 27 28 29 6 7 6 7 18 20 18 20 5 19 5 19 3 15 3 15 1 21 1 21 31 32 33 31 32 33 4 14 4 14 4 13 4 13 21 30 21 30 19 34 19 34 18 34 18 34 125.0388 -58.9713 -23.8176 -142.719 99.0071 -88.3844 91.1321 -62.4234 178.6667 59.6618 -177.9431 1.5207 60.2989 -62.4977 178.9305 179.6163 -2.1498 -60.499 -179.0755 62.3183 -175.2972 1.5502 2.7802 179.6276 -37.3996 140.2036 144.5284 -37.8684 173.7994 -2.1826 -8.0937 175.9244 -1.7296 178.1826 -178.7605 1.1517 -167.3957 -47.6865 73.2045 9.501 129.2102 -109.8989 116.6018 -61.0705 -62.2627 120.065 179.5709 -1.0179 -1.6037 177.8075 -2.0581 179.6324 179.0829 0.7734 4.1105 -175.4067 179.9801 0.4629 -177.9289 1.4128 2.6578 -178.0005 105.0139 -135.3107 -16.0108 -75.5979 44.0775 163.3774 0.6034 -178.8883 -179.872 0.6364 -179.4363 0.0073 0.6533 -179.9031 -177.853 1.366 0.3176 179.5365 178.9839 -0.9004 -0.3755 179.7401 -0.5143 179.3726 -179.7574 0.1295 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 729 A 702 A 1126 729 2820.5899563879 46 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= 702 RedAO= T EigKep= 1.04D-06 NBF= 702 NBsUse= 696 1.00D-06 EigRej= 6.44D-07 NBFU= 696 Berny optimization. local minimum Step number 22 out of a maximum of 224 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00462 0.00608 0.00896 0.01106 0.01301 0.01445 0.01480 0.01521 0.01600 0.01695 0.01738 0.01973 0.02110 0.02131 0.02156 0.02191 0.02217 0.02224 0.02244 0.02266 0.02276 0.02297 0.02300 0.02350 0.02438 0.02488 0.02611 0.02974 0.03785 0.04942 0.07054 0.07200 0.07264 0.07341 0.10149 0.10198 0.10262 0.10275 0.10690 0.10694 0.10756 0.10762 0.13913 0.15747 0.15820 0.15948 0.15989 0.15996 0.16000 0.16000 0.16000 0.16000 0.16001 0.16009 0.16019 0.16030 0.16067 0.16101 0.16133 0.16156 0.16284 0.16639 0.16695 0.19043 0.21954 0.22817 0.23455 0.23703 0.24420 0.24604 0.24812 0.24949 0.24985 0.24994 0.25026 0.25056 0.25193 0.25835 0.26714 0.28650 0.29324 0.29993 0.31725 0.32090 0.32397 0.33017 0.34469 0.34534 0.34546 0.34557 0.34568 0.34577 0.34605 0.34654 0.34720 0.34788 0.34841 0.34881 0.34980 0.35001 0.35005 0.35144 0.35161 0.35250 0.35832 0.35863 0.36060 0.36907 0.37161 0.38751 0.41595 0.42107 0.42882 0.42941 0.43711 0.44597 0.45292 0.46152 0.46923 0.47375 0.47917 0.48354 0.49109 0.51846 0.52363 0.53509 0.54256 0.57870 0.58355 0.68336 0.95876 -1.68596391e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 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 A74 A75 A76 A77 A78 A79 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 3.65311 2.58635 2.73350 2.60656 2.73136 2.56453 2.71908 2.58062 2.71243 2.32288 2.67508 2.80091 2.67222 2.63521 2.85104 2.85498 2.65006 2.65972 2.63169 2.65466 2.85004 2.65576 2.63989 2.04275 2.63183 2.06188 2.06454 2.06411 2.61955 2.63222 2.04224 2.06851 2.06258 2.05683 2.04533 2.06212 2.05913 2.06056 2.06664 2.05867 2.06517 2.06517 2.06517 2.05651 2.06632 2.05704 2.06640 2.05902 1.99041 2.07065 2.06865 2.10897 2.07730 2.09471 2.07985 2.14423 2.05786 2.10352 2.06318 2.11646 2.12977 2.07006 2.08218 2.06446 2.09992 2.11561 2.04006 2.12317 2.11992 2.11605 2.08449 2.08264 2.11974 2.07195 2.09150 2.02005 2.17231 2.09072 2.02416 2.16123 2.09714 1.92171 1.94760 1.94117 1.89466 1.89101 1.86564 2.10142 2.04638 2.13523 2.08238 2.11926 2.08145 1.93017 1.93171 1.96190 1.87406 1.88518 1.87762 2.09500 2.10441 2.08375 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0.00550 0.00537 -0.00280 -0.00251 -0.00227 -0.00198 0.00065 0.00001 0.00010 -0.00054 -0.00070 -0.00030 -0.00017 0.00023 0.00031 -0.00118 -0.00051 -0.00200 -0.00053 -0.00045 0.00011 0.00019 -0.00366 -0.00402 -0.00395 -0.00433 -0.00469 -0.00461 0.00112 0.00146 0.00257 0.00292 -0.00082 -0.00121 -0.00069 -0.00107 0.00020 -0.00021 -0.00022 -0.00063 0.00055 0.00037 0.00046 0.00027 -0.00012 0.00007 0.00029 0.00047 0.00000 -0.00005 -0.00001 0.00001 0.00000 -0.00004 -0.00001 0.00002 -0.00002 0.00002 0.00000 -0.00004 0.00002 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00004 0.00001 0.00002 0.00006 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00008 0.00005 0.00002 0.00001 -0.00003 -0.00001 -0.00002 0.00003 -0.00001 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-0.00046 -0.00046 -0.00042 -0.00041 -0.00040 -0.00036 -0.00000 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00002 3.65311 2.58630 2.73349 2.60657 2.73136 2.56449 2.71907 2.58064 2.71241 2.32290 2.67508 2.80087 2.67224 2.63520 2.85104 2.85500 2.65005 2.65971 2.63170 2.65467 2.85004 2.65577 2.63990 2.04275 2.63184 2.06187 2.06455 2.06410 2.61956 2.63222 2.04223 2.06851 2.06257 2.05683 2.04533 2.06212 2.05913 2.06056 2.06663 2.05867 2.06517 2.06517 2.06518 2.05651 2.06632 2.05704 2.06641 2.05906 1.99042 2.07067 2.06871 2.10895 2.07731 2.09471 2.07986 2.14421 2.05788 2.10351 2.06317 2.11649 2.12980 2.06998 2.08222 2.06448 2.09993 2.11558 2.04005 2.12316 2.11995 2.11603 2.08447 2.08267 2.11974 2.07194 2.09150 2.02005 2.17232 2.09070 2.02414 2.16127 2.09713 1.92170 1.94757 1.94119 1.89467 1.89104 1.86562 2.10144 2.04638 2.13522 2.08237 2.11927 2.08145 1.93014 1.93174 1.96189 1.87406 1.88517 1.87764 2.09502 2.10439 2.08376 1.92939 1.84666 1.92973 1.91316 1.92018 1.92354 1.92471 1.85473 1.93070 1.91699 1.91872 1.91709 1.93414 1.93485 1.83874 1.92315 1.91621 1.91507 1.93840 1.84135 1.93510 1.91240 1.92042 1.91461 2.17238 -1.05398 -0.53118 -2.60116 1.59948 -1.38215 1.76471 -1.04170 -3.11846 1.08461 -3.10353 0.02200 1.05062 -1.09060 3.12210 -3.06122 0.04160 -1.10179 3.11070 1.03909 -3.03818 0.04862 0.03199 3.11880 -0.62203 2.46643 2.59169 -0.60303 3.04544 -0.01059 -0.16698 3.06018 -0.03128 3.10973 -3.12079 0.02021 -2.90399 -0.79883 1.28277 0.18346 2.28863 -1.91296 1.95998 -1.13031 -1.17509 2.01780 3.13510 0.00144 -0.01321 3.13632 -0.03847 3.14037 3.10970 0.00535 0.08027 -3.06659 3.13457 -0.01229 -3.10880 0.01380 0.02487 -3.13571 1.82497 -2.38359 -0.28356 -1.30833 0.76630 2.86633 -0.00681 -3.13316 3.13995 0.01361 -3.11657 0.00836 0.02561 -3.13264 -3.09859 0.02813 0.00269 3.12941 3.11688 -0.01766 -0.00629 -3.14083 -0.00226 3.13236 -3.12932 0.00531 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001252 0.000247 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.429811e-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 R45 R46 R47 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 11 12 12 13 14 14 16 17 17 17 18 19 19 20 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25 18 11 22 13 23 15 24 16 25 10 8 10 11 14 17 10 12 16 13 18 20 15 15 26 19 27 28 29 21 21 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.9331 1.3686 1.4465 1.3793 1.4454 1.3571 1.4389 1.3656 1.4354 1.2292 1.4156 1.4822 1.4141 1.3945 1.5087 1.5108 1.4024 1.4075 1.3926 1.4048 1.5082 1.4054 1.397 1.081 1.3927 1.0911 1.0925 1.0923 1.3862 1.3929 1.0807 1.0946 1.0915 1.0884 1.0823 1.0912 1.0896 1.0904 1.0936 1.0894 1.0928 1.0928 1.0928 1.0883 1.0934 1.0885 1.0935 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A74 A75 A76 A77 A78 A79 11 13 15 16 8 8 10 7 7 14 10 10 12 6 6 7 2 2 7 9 9 18 3 3 11 8 8 15 4 4 13 5 5 9 8 8 8 27 27 28 1 1 12 16 16 21 12 12 12 31 31 32 18 18 19 2 2 2 35 35 36 3 3 3 38 38 39 4 4 4 41 41 42 5 5 5 44 44 45 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 23 24 25 10 11 11 14 17 17 12 16 16 7 9 9 7 13 13 18 20 20 11 15 15 15 26 26 13 14 14 9 19 19 27 28 29 28 29 29 12 21 21 21 30 30 31 32 33 32 33 33 19 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 117.973 114.0419 118.6394 118.5248 120.835 119.0206 120.018 119.1666 122.8551 117.9069 120.5231 118.2114 121.2644 122.0266 118.6056 119.2999 118.2846 120.3168 121.2154 116.887 121.6489 121.4625 121.2405 119.4322 119.3267 121.4522 118.7138 119.8341 115.7401 124.4644 119.7893 115.9758 123.8295 120.1574 110.106 111.5894 111.2208 108.5559 108.3469 106.8933 120.4027 117.2491 122.3398 119.3117 121.4247 119.2582 110.5903 110.6785 112.4086 107.3757 108.0129 107.58 120.0348 120.5737 119.3902 110.5454 105.8059 110.5647 109.6155 110.0194 110.2115 110.2777 106.2684 110.6211 109.8353 109.9353 109.8404 110.8175 110.8585 105.3513 110.1893 109.7909 109.7252 111.0607 105.5011 110.8723 109.5732 110.0332 109.6995 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 22 22 11 11 11 23 23 13 13 13 24 24 15 15 15 25 25 16 16 16 10 10 11 11 8 8 11 11 8 8 10 10 7 7 17 17 7 7 7 14 14 14 12 12 16 16 10 10 16 16 10 10 12 12 2 2 7 7 9 9 20 20 9 9 9 18 18 18 3 3 11 11 8 8 26 26 5 5 9 9 1 1 12 12 16 16 30 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 11 11 22 22 22 13 13 23 23 23 15 15 24 24 24 16 16 25 25 25 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 17 17 17 17 17 17 10 10 10 10 12 12 12 12 16 16 16 16 13 13 13 13 18 18 18 18 20 20 20 20 20 20 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 21 21 21 21 7 13 35 36 37 11 15 38 39 40 13 14 41 42 43 9 19 44 45 46 14 17 14 17 6 9 6 9 2 13 2 13 15 26 15 26 27 28 29 27 28 29 6 7 6 7 18 20 18 20 5 19 5 19 3 15 3 15 1 21 1 21 31 32 33 31 32 33 4 14 4 14 4 13 4 13 21 30 21 30 19 34 19 34 18 34 18 124.4636 -60.3942 -30.4365 -149.0366 91.6422 -79.1873 101.1151 -59.7001 -178.6891 62.1298 -177.8227 1.2589 60.2005 -62.483 178.8872 -175.3877 2.3892 -63.1313 178.2263 59.5321 -174.08 2.7811 1.8337 178.6947 -35.6484 141.3109 148.4785 -34.5622 174.4896 -0.607 -9.5626 175.3408 -1.7935 178.1736 -178.8098 1.1573 -166.3747 -45.7569 73.5114 10.5237 131.1415 -109.5902 112.3079 -64.7559 -67.326 115.6103 179.6205 0.0721 -0.7569 179.6946 -2.1974 179.9383 178.1716 0.3073 4.6006 -175.7014 179.5983 -0.7037 -178.1208 0.79 1.4285 -179.6607 104.5894 -136.5434 -16.2227 -74.9384 43.9287 164.2494 -0.3903 -179.5178 179.9062 0.7787 -178.5666 0.4802 1.4667 -179.4866 -177.5355 1.6133 0.1531 179.3019 178.5836 -1.0119 -0.3598 -179.9552 -0.1293 179.4709 -179.2968 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0584910265 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 0 0 0 0 388.10429999999974 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nBr0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7179,-1.0484,1.4369;-.9355,-.6369,-1.4923;-2.9059,-2.3687,-.5602;-4.5826,-1.5537,1.3256;.7012,1.9482,-2.7961;-.5477,3.058,-.4773;-1.5926,1.0116,.0679;-2.5049,1.4632,1.0362;.8765,1.1949,-.5968;-.4518,1.8518,-.3578;-1.7463,-.2758,-.4741;1.5388,.5258,.4328;-2.7558,-1.1205,-.0352;-3.5034,.6041,1.4778;-3.6389,-.6779,.9556;1.4373,1.2974,-1.8775;-2.4212,2.8175,1.6805;2.7686,-.0676,.1251;2.667,.7127,-2.1431;.9663,.4543,1.8183;3.3258,.0255,-1.1356;-.1586,-1.8266,-1.3682;-3.7376,-2.4178,-1.7166;-5.539,-1.1539,2.2946;1.2202,2.0906,-4.1069;-4.1799,.9553,2.245;-3.0835,2.8609,2.5433;-1.4141,3.0496,2.0281;-2.7206,3.6125,.9986;3.1244,.7662,-3.121;.5526,-.5337,2.0298;1.7296,.6537,2.5697;.1764,1.182,1.9833;4.2793,-.4348,-1.3579;.0135,-2.0973,-.3259;.8035,-1.6268,-1.8391;-.6283,-2.6631,-1.8851;-4.7586,-2.1006,-1.4925;-3.7587,-3.4531,-2.0514;-3.3464,-1.7958,-2.5245;-6.1199,-.2921,1.9589;-5.0713,-.921,3.2536;-6.2092,-1.9992,2.4276;2.1618,2.6444,-4.1124;.4796,2.6539,-4.669;1.3698,1.1238,-4.5931; 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6.285689 7.335028 7.305843 2.394643 6.982372 1.381500 1.386097 3.804827 0.000000 4.847811 1.426319 2.914610 5.186790 4.126393 4.980357 3.489154 4.702036 3.285689 3.825855 2.392736 3.414409 3.003484 5.019557 4.339641 3.544727 5.998484 3.727165 3.877116 4.076940 3.952858 0.000000 8.210004 3.327656 1.425224 3.273428 6.319024 6.457141 4.421049 4.915231 5.966167 5.556244 3.177517 6.412856 2.339625 4.403483 3.190227 6.372400 6.378210 7.158546 7.141442 6.547563 7.496565 3.644213 0.000000 9.297182 5.983289 4.069263 1.419065 8.630114 7.094797 5.022107 4.199828 7.418644 6.476819 4.777175 7.508889 3.629818 2.810956 2.372722 8.490249 5.086260 8.654637 9.514007 6.718037 9.578223 6.543560 4.575206 0.000000 6.842978 4.350091 7.034939 8.744490 1.417021 4.151575 5.148352 6.381400 3.638843 4.112020 5.253366 4.812423 6.534479 7.464008 7.543588 2.376271 6.876244 4.996540 2.801488 6.152256 4.186482 4.974546 7.114721 9.858709 0.000000 8.188031 5.198891 4.532270 2.702395 7.086906 5.002505 3.381887 2.127175 5.805260 4.634363 3.851224 6.014377 3.396591 1.081516 2.150054 6.976071 2.622912 7.336354 8.136036 5.188108 8.284256 6.079943 5.221865 2.509639 8.414153 0.000000 7.922518 5.756229 6.083775 4.818656 6.608035 3.948793 3.430791 2.135341 5.321428 4.044822 4.553260 5.592227 4.754807 2.530777 3.918251 6.513519 1.088550 6.976454 7.723063 4.766347 7.915345 6.769616 6.814629 4.712754 7.958701 2.218663 0.000000 6.593992 5.119821 6.187361 5.632400 5.381525 2.651033 2.833380 2.165755 3.946791 2.837871 4.174977 4.199347 4.842293 3.263233 4.471555 5.143437 1.090421 5.552782 6.286169 3.527838 6.451405 6.073602 7.022398 5.895376 6.745250 3.476064 1.757257 0.000000 7.960622 5.239151 6.183809 5.501283 5.373904 2.684655 2.983860 2.160457 4.618411 3.176125 4.270556 5.290674 4.844801 3.145282 4.387837 5.560632 1.089325 6.666188 6.877956 4.923358 7.347152 6.461415 6.691124 5.686957 6.626712 3.277775 1.755726 1.756103 0.000000 4.941646 4.593947 7.262934 9.195169 2.715568 5.072029 5.699059 7.032547 3.407050 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5.703762 2.086703 2.651368 5.213013 4.884878 5.892323 4.271749 5.392812 4.336897 4.769517 2.989990 4.498696 3.213705 5.500024 4.590714 4.466795 6.779806 4.724004 4.724580 5.096710 4.840001 1.089818 3.123485 6.622930 5.563427 6.539515 7.493599 6.968966 7.216488 5.231678 4.610321 6.033760 5.513369 5.415509 1.778556 1.768139 0.000000 9.029948 4.093698 2.091258 2.876038 6.921137 6.735962 4.705746 4.916769 6.589180 5.954645 3.666151 7.089591 2.663764 4.208767 3.044848 7.076991 6.302366 7.962904 7.967276 7.089665 8.366919 4.609875 1.092371 3.980922 7.755538 4.862393 6.611412 7.078553 6.557386 8.544708 6.562775 8.135346 6.871025 9.191095 4.912668 5.593031 4.186865 0.000000 8.593669 4.026690 2.031500 3.961149 7.044157 7.428518 5.396047 5.939380 6.723507 6.476605 4.078334 7.075802 3.242243 5.383492 4.093733 7.042445 7.418747 7.668383 7.658464 7.250416 7.945441 4.009191 1.088383 5.229196 7.729703 6.170225 7.838054 8.026596 7.765586 8.143938 6.615602 8.266917 7.297162 8.613965 4.364115 4.918811 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5.841054 4.650240 3.862445 6.079767 3.403907 1.080977 2.150009 6.991863 2.648221 7.405812 8.164110 5.276889 8.338606 6.096914 5.349345 2.521600 8.379356 0.000000 8.004151 5.795355 6.127883 4.861395 6.621729 3.919814 3.444417 2.144395 5.343529 4.044262 4.573720 5.628058 4.782485 2.553272 3.946180 6.536737 1.091098 7.020652 7.758826 4.812592 7.961788 6.793980 6.916643 4.759914 7.992208 2.254952 0.000000 6.655602 5.123717 6.210858 5.673362 5.374000 2.556423 2.817037 2.163960 3.936030 2.793872 4.166646 4.207109 4.850151 3.281570 4.489788 5.140439 1.092506 5.572502 6.299909 3.553689 6.475488 6.069058 7.040221 5.951557 6.775891 3.514168 1.772779 0.000000 8.041531 5.270711 6.212916 5.522759 5.382349 2.671374 2.983857 2.159223 4.639813 3.179204 4.280971 5.326734 4.855947 3.151784 4.396995 5.581624 1.092281 6.706240 6.909980 4.973928 7.389685 6.491795 6.731812 5.713196 6.662960 3.296369 1.770269 1.755045 0.000000 4.985982 4.531312 7.217827 9.187162 2.724853 5.126081 5.690831 7.043984 3.415941 4.666288 5.606470 3.915463 6.867680 8.069422 8.009433 2.162637 7.645329 3.380791 1.080705 5.423528 2.139993 4.495833 7.433373 10.411794 2.532734 9.074815 8.688757 7.242970 7.719357 0.000000 3.285015 3.868164 4.795312 5.422505 5.438637 4.501182 3.361492 3.866207 3.162721 3.529873 3.473982 2.152653 4.042808 4.349795 4.442124 4.401042 4.554715 2.957255 4.837811 1.094607 4.242711 3.703676 6.044256 6.283094 6.709814 5.065275 5.057387 4.119863 5.438640 5.895735 0.000000 2.864114 5.076464 6.458466 6.943675 5.658201 4.471860 4.249882 4.667832 3.339401 3.859225 4.780630 2.151389 5.578920 5.454238 5.875381 4.526417 4.840764 2.759754 4.832808 1.091470 4.102353 5.036555 7.627881 7.654890 6.916582 6.039617 5.364723 4.046772 5.640260 5.890996 1.761547 0.000000 4.258005 4.125004 5.428641 5.638589 4.900130 3.140473 2.675953 2.932801 2.683414 2.517941 3.498636 2.170437 4.316179 3.843734 4.455146 4.081446 3.138992 3.438782 4.867719 1.088425 4.604177 4.533064 6.517487 6.305063 6.297504 4.455870 3.753494 2.479216 3.958705 5.933566 1.766258 1.758865 0.000000 2.929549 5.209904 7.506394 9.387003 4.567914 6.051709 6.245053 7.487619 3.864022 5.374176 6.108068 3.422811 7.217693 8.395496 8.293674 3.383061 8.093279 2.149262 2.142755 4.690412 1.082342 4.636696 8.101220 10.583005 4.866166 9.351644 9.006693 7.510624 8.465746 2.452272 5.026481 4.818263 5.551538 0.000000 4.202343 2.095487 3.068056 5.016515 4.695411 5.133542 3.495851 4.555340 3.318642 3.908066 2.546243 3.033971 3.021853 4.806763 4.181195 3.884647 5.804979 3.359293 4.159214 3.387006 3.916740 1.091226 4.025711 6.319233 5.625641 5.803885 6.482593 5.755712 6.431728 4.956220 2.801509 4.264394 3.934482 4.599543 0.000000 4.550561 2.034290 3.989393 6.287361 3.712157 5.175449 4.109108 5.434850 3.172865 4.071570 3.228498 3.327710 4.043831 5.932439 5.369733 3.028165 6.604088 3.283671 3.025240 4.320860 3.153045 1.089646 4.404074 7.649417 4.284458 6.997462 7.458319 6.522417 6.997030 3.550819 4.108744 5.155083 4.883543 3.746306 1.782258 0.000000 5.739735 2.095096 2.543400 5.113213 4.925219 5.959031 4.249002 5.348296 4.366852 4.792932 2.946577 4.514199 3.122905 5.423202 4.494543 4.505194 6.746191 4.748677 4.766845 5.072482 4.880256 1.090401 2.914474 6.540792 5.532416 6.451914 7.443861 6.910863 7.200564 5.272902 4.545600 6.004999 5.478526 5.457256 1.787295 1.788095 0.000000 9.038695 3.886694 2.093020 3.133544 6.557225 6.632050 4.610654 4.913400 6.424473 5.819273 3.547650 7.010472 2.651375 4.301617 3.168907 6.799886 6.313282 7.855283 7.683919 7.112125 8.169401 4.456827 1.093616 4.291525 7.242756 5.004780 6.693588 7.055626 6.520847 8.193552 6.630580 8.176886 6.899664 8.986092 4.917949 5.353289 3.966038 0.000000 8.628166 3.960876 2.039141 4.068038 6.881097 7.463806 5.401397 5.981792 6.681563 6.469291 4.066385 7.071919 3.265285 5.453244 4.164375 6.922721 7.471200 7.635059 7.515918 7.296300 7.850887 3.941169 1.089401 5.371394 7.421812 6.252206 7.918535 8.046275 7.804694 7.949843 6.672877 8.316415 7.348405 8.505072 4.437059 4.765968 3.089161 1.786423 0.000000 7.942939 2.626236 2.096664 4.259401 5.210853 5.955381 4.167657 4.966757 5.322665 5.046760 2.929248 5.981611 2.674131 4.808079 3.809272 5.432786 6.391097 6.633347 6.169192 6.421595 6.729609 3.109308 1.092839 5.598088 5.747112 5.744374 7.018731 6.925414 6.573064 6.573904 6.035618 7.492811 6.397595 7.483369 3.864550 3.819911 2.608422 1.790331 1.785842 0.000000 10.032326 6.273641 4.609455 2.093405 8.575076 6.971806 5.099496 4.138452 7.638671 6.512829 5.027266 7.935914 4.017011 2.821434 2.718794 8.631198 4.866269 9.165525 9.768971 7.240915 10.003948 7.031885 5.072875 1.092840 9.723622 2.332899 4.457640 5.811992 5.275852 10.592230 6.810261 8.068143 6.571303 10.973931 6.871472 8.053800 7.030877 4.399623 5.759585 5.771694 0.000000 9.141546 6.340599 4.641359 2.093909 8.832305 7.114720 5.134120 4.172698 7.452079 6.519978 5.063171 7.428143 4.048972 2.836648 2.735007 8.608591 4.883427 8.589306 9.617888 6.480377 9.602089 6.829783 5.542283 1.092843 10.086196 2.316933 4.374383 5.595793 5.610070 10.538466 5.908240 7.167983 5.907045 10.515436 6.399527 7.865770 6.900759 5.177548 6.138191 6.301262 1.792476 0.000000 10.200149 6.751212 4.494860 2.020829 9.492224 8.172010 6.034295 5.288912 8.399436 7.505651 5.627054 8.494303 4.358664 3.898956 3.266718 9.393723 6.215094 9.577488 10.377237 7.742888 10.454622 7.180278 5.063598 1.088258 10.607043 3.604623 5.831727 7.032467 6.786997 11.205244 7.083867 8.532950 7.269427 11.334098 6.920645 8.261946 6.985052 4.525376 5.450743 5.991536 1.784368 1.783650 0.000000 6.937976 5.109648 7.847206 9.569922 2.093772 4.702241 5.845009 7.076584 4.069487 4.709185 6.020214 5.122823 7.329610 8.213319 8.336368 2.743480 7.470994 5.121833 2.828246 6.522825 4.173800 5.657580 7.784287 10.690469 1.093447 9.153919 8.562011 7.202113 7.212706 2.319322 7.142303 7.100483 6.673341 4.686848 6.304392 4.949015 6.374708 8.306574 8.450698 6.802211 10.634149 10.923152 11.542498 0.000000 7.903945 4.636461 7.126464 8.750365 2.019977 4.478370 5.353920 6.502229 4.368707 4.513235 5.449484 5.660312 6.631381 7.518789 7.586690 3.273014 6.998409 5.995235 3.889845 6.904917 5.274301 5.495945 6.814572 9.837514 1.088539 8.438494 8.062480 6.989227 6.600551 3.615189 7.410109 7.675542 6.862440 5.951145 6.301150 5.036003 6.049693 7.174047 7.530058 5.792383 9.663512 10.212940 10.651237 1.782707 0.000000 6.834425 4.034982 6.595844 8.617779 2.091503 5.024231 5.412261 6.752960 4.005423 4.651786 5.174146 5.041252 6.335554 7.670998 7.506619 2.715928 7.489497 5.041494 2.808072 6.430274 4.118943 4.453897 6.376353 9.856224 1.093493 8.690358 8.550472 7.398314 7.340422 2.346092 6.793177 7.179961 6.659118 4.637738 5.299424 3.747868 4.965020 6.985170 6.922631 5.349839 9.876363 10.206513 10.600590 1.791800 1.784130 0.000000 C19H21BrO5 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 0 0 0 0 388.10429999999974 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nBr0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7173,-2.3533,-.2164;-.6219,.9896,-1.2954;-2.8455,-.3765,-2.3111;-4.688,-1.3421,-.6331;1.2717,3.1773,.2257;-.0447,1.8279,2.4907;-1.3364,.5697,.9452;-2.3235,.0793,1.8334;1.2189,.8823,.7354;-.0779,1.1604,1.459;-1.5263,.4104,-.447;1.7359,-.4199,.6753;-2.6557,-.2282,-.953;-3.4368,-.5811,1.3148;-3.6165,-.7361,-.0619;1.8908,1.9634,.1348;-2.1959,.177,3.3336;2.942,-.5929,-.0239;3.0899,1.7533,-.5415;1.0267,-1.5835,1.3215;3.6125,.4645,-.6187;.041,.1419,-2.262;-3.3377,.8119,-2.9702;-5.7331,-1.8427,.2199;1.8576,4.298,-.4532;-4.1712,-.9788,2.0011;-2.9345,-.4654,3.8155;-1.2012,-.1217,3.6727;-2.3543,1.2014,3.6779;3.6172,2.5666,-1.0195;.5304,-2.1999,.5653;1.7369,-2.2232,1.8486;.2754,-1.2638,2.0412;4.54,.2984,-1.1514;.1503,-.8713,-1.8716;1.0255,.5823,-2.4173;-.5152,.1226,-3.1997;-4.3002,1.11,-2.5451;-3.4628,.549,-4.02;-2.6192,1.6299,-2.8758;-6.175,-1.0345,.8079;-5.354,-2.6262,.8808;-6.4796,-2.2594,-.4533;2.8476,4.528,-.05;1.1854,5.134,-.2684;1.9253,4.1102,-1.5283; 0.2505221 0.1193934 0.1080490 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= 716 712 712 713 716 MxSgAt= 46 MxSgA2= 46. 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= 702 RedAO= T EigKep= 1.07D-06 NBF= 702 NBsUse= 696 1.00D-06 EigRej= 6.53D-07 NBFU= 696 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= 718 713 716 717 718 MxSgAt= 46 MxSgA2= 46. 1 -1.22687908e+00 -2.88548823e-01 -1.07628965e+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 43 44 45 46 35 8 8 8 8 8 6 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 1 1 1 1 1 1 0.007304625 -0.007526568 0.009544633 0.003012042 0.002029895 -0.011311909 0.004275720 -0.010866536 0.000547060 -0.004547430 -0.010127810 -0.001577220 -0.009511837 0.005368332 -0.003933762 -0.001931503 0.019789774 -0.000699290 0.000255964 0.003508246 -0.002663663 -0.001701847 0.002184425 0.001846168 -0.000153533 0.001755377 0.000548202 -0.000019234 -0.014623519 0.002843397 -0.003609649 0.000739178 0.007246538 -0.000875035 -0.000280956 0.002874886 0.000453808 0.006379575 0.002247022 -0.003145179 0.002664852 0.003945646 0.005997466 0.005335518 -0.000840182 0.004874287 -0.003376274 0.005542241 -0.000183456 0.003086979 0.002864599 -0.003170402 0.003523043 -0.004789012 0.003151813 -0.000465241 -0.005010658 -0.002446575 0.001543443 0.004666991 0.004586218 -0.001737972 -0.002094685 0.008038024 -0.010421667 -0.001031768 -0.006848883 -0.002687894 -0.010201597 -0.009133891 0.001810626 0.008337167 0.002755345 0.001697232 -0.011250999 -0.000022605 -0.001072005 -0.000333800 -0.001332979 -0.000355862 0.001609181 0.002317163 0.000081038 -0.001182831 0.000480605 0.000953691 -0.002260616 -0.000762507 0.000361708 -0.000174090 -0.000098125 -0.002009588 -0.000272130 0.002168965 -0.000605304 0.000351526 -0.000887028 0.000673312 -0.000892141 0.000566160 -0.000608902 0.000884102 -0.001394782 0.001461883 0.001355427 0.000737380 0.001978720 -0.000245077 -0.003036900 -0.000174140 -0.000051470 -0.000885217 0.000993649 0.002469305 0.000696035 -0.001598243 0.000543507 0.002642738 0.001669104 0.000187177 0.000245388 0.001003349 -0.001723195 0.001986853 0.000040761 0.000430621 -0.000190616 -0.001717634 -0.000688955 0.001164663 0.000770875 0.001405810 -0.001632967 0.000794076 0.000231662 -0.000189080 -0.001942545 0.000706181 0.019789774 0.004302799 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -3687.24645800818 -3687.24717875064 -0.000720742466 -3687.24717993018 -0.000001179540 -3687.24718661521 -0.000006685028 -3687.24718685266 -0.000000237451 -3687.24718696293 -0.000000110270 -3687.24718697058 -0.000000007647 -3687.24718697060 -0.000000000018 -3687.24718697058 0.000000000019 -3687.24718697091 -0.000000000335 -3687.24718697105 -0.000000000136 -3687.24718697 11 3.679517947546e+03 -1.435678712107e+04 4.187728405783e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245644449 LenY= 4245112279 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) PT294792.100S 2023-01-25T12:40:12.000 Mulliken charges: 1 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 Br O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.116904 -0.032705 -0.188259 -0.246249 -0.162231 -0.290340 0.862241 0.532112 0.001139 -0.146273 0.361899 0.253797 -0.835843 -0.036553 -0.593800 -0.154088 -0.410139 -0.130523 -0.432320 -0.647401 -0.243653 -0.295902 -0.272292 -0.263334 -0.246326 0.167116 0.159363 0.167155 0.190537 0.178543 0.207140 0.177983 0.170333 0.179759 0.179100 0.183136 0.177692 0.165780 0.175195 0.179102 0.182638 0.178892 0.182378 0.175203 0.180985 0.175916 -0.00000 -482.82971 -62.48255 -56.30283 -56.29910 -56.29893 -19.16894 -19.16205 -19.15314 -19.14992 -19.12683 -10.28036 -10.25217 -10.24892 -10.24764 -10.23315 -10.22845 -10.21775 -10.21560 -10.21226 -10.21201 -10.20700 -10.20285 -10.19336 -10.18963 -10.18879 -10.18048 -10.17596 -10.16674 -10.16123 -8.69223 -6.52334 -6.51093 -6.51056 -2.63432 -2.63081 -2.63054 -2.62067 -2.62067 -1.08631 -1.07612 -1.07143 -1.05646 -1.04919 -0.88430 -0.86981 -0.81129 -0.79504 -0.78599 -0.77253 -0.75186 -0.71837 -0.71472 -0.70459 -0.69767 -0.69115 -0.67103 -0.64593 -0.61278 -0.59497 -0.58543 -0.56219 -0.53923 -0.53393 -0.52735 -0.51300 -0.50873 -0.49888 -0.48397 -0.48064 -0.47106 -0.46854 -0.45966 -0.45700 -0.45352 -0.44286 -0.43975 -0.43405 -0.43102 -0.42735 -0.42437 -0.42141 -0.40801 -0.39813 -0.39324 -0.38981 -0.38268 -0.37858 -0.37749 -0.37516 -0.36448 -0.36194 -0.35638 -0.34762 -0.34379 -0.34009 -0.32621 -0.30677 -0.29857 -0.29383 -0.28845 -0.26958 -0.25947 -0.24443 -0.23545 -0.22778 -0.06940 -0.02845 -0.01856 -0.01650 -0.01240 0.00195 0.01014 0.01551 0.01769 0.02218 0.02288 0.03085 0.03275 0.03687 0.03746 0.04085 0.04539 0.05134 0.05331 0.05426 0.06023 0.06262 0.06388 0.06670 0.07304 0.07609 0.07899 0.08063 0.08546 0.08780 0.09268 0.09477 0.09829 0.10055 0.10734 0.11073 0.11210 0.11853 0.11889 0.12462 0.12605 0.12786 0.12897 0.12969 0.13317 0.13557 0.14239 0.14462 0.14722 0.14870 0.15202 0.15352 0.15849 0.15941 0.16129 0.17058 0.17254 0.17388 0.17668 0.17860 0.18226 0.18308 0.18603 0.18890 0.19138 0.19539 0.20023 0.20363 0.20559 0.20724 0.21041 0.21245 0.21370 0.21801 0.21984 0.22184 0.22635 0.22750 0.23081 0.23217 0.23381 0.23796 0.23964 0.24124 0.24384 0.24655 0.25062 0.25112 0.25571 0.25901 0.26382 0.26480 0.26948 0.27050 0.27208 0.27431 0.27790 0.28091 0.28243 0.28302 0.28888 0.29453 0.29493 0.29732 0.30189 0.30382 0.30731 0.31045 0.31309 0.31510 0.32099 0.32184 0.32462 0.32912 0.33832 0.33959 0.34304 0.34915 0.35009 0.35601 0.35791 0.35909 0.36762 0.37348 0.37577 0.38118 0.38479 0.38609 0.38907 0.39452 0.40087 0.40499 0.41228 0.41684 0.42069 0.42473 0.42747 0.43528 0.43631 0.44051 0.44993 0.45299 0.45429 0.46529 0.47295 0.47828 0.47972 0.48579 0.49609 0.50032 0.50826 0.51370 0.51478 0.51763 0.52734 0.52843 0.53978 0.54468 0.54935 0.55663 0.56154 0.56606 0.56822 0.57796 0.58062 0.58214 0.58832 0.59409 0.59755 0.60896 0.61246 0.61362 0.62151 0.62891 0.63233 0.64172 0.64503 0.64859 0.64982 0.65586 0.65702 0.66296 0.66504 0.66864 0.67431 0.67557 0.68116 0.68582 0.69351 0.69653 0.70141 0.70562 0.70695 0.71336 0.71809 0.72088 0.72373 0.72539 0.73072 0.73606 0.73980 0.74200 0.74777 0.75376 0.76091 0.76525 0.76759 0.77192 0.77706 0.78483 0.79221 0.79680 0.80243 0.80824 0.81239 0.82349 0.83460 0.83801 0.84512 0.84950 0.85146 0.85774 0.87087 0.88355 0.89607 0.90627 0.91634 0.92811 0.93138 0.93435 0.94566 0.95145 0.96484 0.97011 0.97477 0.98001 0.99174 0.99747 1.00620 1.01743 1.02080 1.02519 1.03028 1.03188 1.03938 1.04640 1.05990 1.06247 1.06447 1.08020 1.08652 1.09208 1.09467 1.10159 1.11970 1.12248 1.12524 1.13262 1.14743 1.15304 1.15890 1.17150 1.19033 1.19686 1.19890 1.20824 1.21671 1.23681 1.24232 1.25254 1.25644 1.26521 1.28002 1.28259 1.29932 1.31411 1.31732 1.32783 1.33533 1.34666 1.36212 1.37598 1.38834 1.39174 1.40583 1.41203 1.41605 1.43103 1.43787 1.44350 1.44954 1.45113 1.46597 1.46817 1.47745 1.48563 1.49419 1.50526 1.51547 1.51783 1.52221 1.53554 1.54160 1.54952 1.55438 1.56033 1.56567 1.57007 1.57297 1.57972 1.58224 1.58544 1.59818 1.60137 1.60637 1.61265 1.62020 1.62145 1.62359 1.63697 1.64517 1.65334 1.66515 1.66945 1.67291 1.68101 1.68356 1.68814 1.69431 1.70017 1.71001 1.71264 1.71852 1.72815 1.73411 1.73796 1.74073 1.75232 1.77217 1.77421 1.78335 1.78921 1.79544 1.80564 1.81740 1.82378 1.83044 1.84178 1.84995 1.85538 1.85969 1.87341 1.88670 1.89288 1.90628 1.91240 1.92160 1.92661 1.93612 1.94273 1.95043 1.95755 1.96002 1.97482 1.98023 1.99739 2.00652 2.01117 2.03228 2.03670 2.04609 2.05376 2.07050 2.07862 2.08224 2.09148 2.10565 2.12244 2.13101 2.13840 2.15174 2.15309 2.16038 2.16586 2.17845 2.18568 2.19303 2.20419 2.20909 2.22031 2.22590 2.24775 2.25455 2.26104 2.28439 2.29800 2.29953 2.31636 2.32889 2.33804 2.34843 2.36269 2.37263 2.38716 2.40148 2.43125 2.43552 2.44594 2.46243 2.46694 2.48151 2.49065 2.49398 2.50036 2.50896 2.51907 2.53453 2.54176 2.55514 2.56041 2.56813 2.57134 2.57392 2.57969 2.58240 2.59147 2.59769 2.60438 2.61917 2.62234 2.62943 2.64300 2.65293 2.65931 2.66364 2.68261 2.70223 2.71171 2.71405 2.72812 2.72867 2.74111 2.76121 2.76983 2.77412 2.78628 2.79647 2.80205 2.82020 2.82783 2.83656 2.84215 2.84833 2.85155 2.86189 2.86971 2.87761 2.88937 2.91424 2.92123 2.94537 2.94902 2.97287 2.99945 3.01510 3.02317 3.03011 3.04023 3.04437 3.05473 3.05935 3.06482 3.07570 3.09032 3.10453 3.11854 3.12770 3.13633 3.14825 3.15009 3.16644 3.18161 3.18977 3.20967 3.21725 3.22652 3.23382 3.24639 3.25561 3.26398 3.31087 3.32047 3.32367 3.35793 3.36946 3.38268 3.41967 3.42904 3.44374 3.47809 3.49741 3.53198 3.57976 3.59947 3.62081 3.67652 3.73806 3.76834 3.78801 3.78944 3.79424 3.80437 3.81539 3.82287 3.83489 3.83788 3.84375 3.84560 3.86272 3.87865 3.88804 3.93285 4.00071 4.01845 4.04149 4.08170 4.10825 4.12999 4.14572 4.16608 4.19022 4.22414 4.23122 4.24253 4.24911 4.31009 4.34263 4.35534 4.40628 4.41284 4.59898 4.86094 4.87637 5.02394 5.07053 5.14397 5.18002 5.25111 5.28716 5.36878 5.42884 5.44611 5.47716 5.65350 5.74840 5.79717 5.82493 5.84390 6.79174 7.58994 7.70808 7.78865 23.55461 23.61798 23.84934 23.90158 23.91192 23.92047 23.92549 23.93155 23.93426 23.94177 23.96789 23.98165 24.00497 24.03031 24.04753 24.05896 24.10139 24.14704 24.16606 48.04330 49.92957 49.97485 49.98729 50.01137 50.02098 289.78828 289.90829 290.00877 1020.85973 1-A. Mulliken charges: 1 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 Br O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.126749 -0.044151 -0.204496 -0.257106 -0.174287 -0.296487 0.838012 0.554806 0.047807 -0.111138 0.398573 0.233034 -0.834322 -0.056178 -0.649018 -0.148124 -0.412155 -0.086393 -0.458047 -0.664665 -0.254093 -0.285212 -0.278621 -0.258505 -0.248082 0.169607 0.161612 0.166845 0.191446 0.180291 0.207227 0.178995 0.172085 0.181702 0.183810 0.183332 0.182744 0.166104 0.178252 0.183573 0.184144 0.181574 0.184743 0.176626 0.183106 0.177781 -0.00000 -1.28432526e+00 -1.59693594e-01 -1.25441550e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.2644 -0.4059 -3.1884 4.5812 -129.8028 -153.8289 -160.1116 17.6449 -15.9523 -22.8170 18.1116 -5.9144 -12.1971 17.6449 -15.9523 -22.8170 -88.9337 -7.3628 -61.0558 46.8167 -12.2773 10.7719 3.3239 -32.6008 -37.6151 13.6997 -6745.5234 -2509.0127 -2222.1433 233.1810 -259.0326 -15.2276 -94.8892 17.5684 -106.3504 -1592.9738 -1605.9984 -913.9480 -149.9338 -54.6626 -107.1658 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -3687.247187 3.79E-9 4.616E-6 9.7834618,-23.007979,13.2245172,-0.1844523,-17.8174806,4.9491885 C01 [X(C19H21Br1O5)] -1.2372241 -1.2605878 -0.3588126 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nBr0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8164,-1.035,1.4356;-.9267,-.6212,-1.4798;-2.9323,-2.3575,-.5824;-4.6435,-1.5443,1.3027;.6345,1.9377,-2.7837;-.5093,3.104,-.331;-1.6009,1.0393,.0999;-2.5211,1.4792,1.0814;.8899,1.2168,-.5601;-.4402,1.8776,-.2833;-1.7526,-.2537,-.4521;1.5804,.5501,.4624;-2.7789,-1.0992,-.0384;-3.5284,.6131,1.5054;-3.6707,-.6636,.9565;1.4143,1.297,-1.8637;-2.4239,2.8292,1.7479;2.8061,-.044,.1186;2.638,.7034,-2.1634;1.0298,.4646,1.8639;3.3324,.0291,-1.1617;-.1443,-1.8276,-1.3233;-3.5751,-2.3649,-1.877;-5.6194,-1.1444,2.2815;1.0691,1.9637,-4.1514;-4.2088,.9458,2.2767;-3.073,2.8625,2.6243;-1.4014,3.0488,2.064;-2.7242,3.6289,1.0671;3.0544,.7429,-3.1599;.6302,-.5354,2.0601;1.815,.6518,2.5985;.2344,1.1859,2.0419;4.2793,-.44,-1.3953;.0982,-1.9932,-.2723;.7725,-1.6622,-1.8885;-.6827,-2.6878,-1.7221;-4.5737,-1.9246,-1.8069;-3.6521,-3.4104,-2.1735;-2.976,-1.8154,-2.6073;-6.1737,-.2663,1.941;-5.144,-.9404,3.2442;-6.295,-1.9921,2.3778;2.0142,2.5042,-4.2532;.2872,2.4909,-4.6951;1.1732,.9495,-4.5465; Gaussian 16 GINC-CIBELES2-325 APULGAR Optimization metrafenone CONF16 water EM64L-G16RevC.01 132 C1[X(C19H21BrO5)] 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 0 0 0 0 388.10429999999974 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nBr0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8164,-1.035,1.4356;-.9267,-.6212,-1.4798;-2.9323,-2.3575,-.5824;-4.6435,-1.5443,1.3027;.6345,1.9377,-2.7837;-.5093,3.104,-.331;-1.6009,1.0393,.0999;-2.5211,1.4792,1.0814;.8899,1.2168,-.5601;-.4402,1.8776,-.2833;-1.7526,-.2537,-.4521;1.5804,.5501,.4624;-2.7789,-1.0992,-.0384;-3.5284,.6131,1.5054;-3.6707,-.6636,.9565;1.4143,1.297,-1.8637;-2.4239,2.8292,1.7479;2.8061,-.044,.1186;2.638,.7034,-2.1634;1.0298,.4646,1.8639;3.3324,.0291,-1.1617;-.1443,-1.8276,-1.3233;-3.5751,-2.3649,-1.877;-5.6194,-1.1444,2.2815;1.0691,1.9637,-4.1514;-4.2088,.9458,2.2767;-3.073,2.8625,2.6243;-1.4014,3.0488,2.064;-2.7242,3.6289,1.0671;3.0544,.7429,-3.1599;.6302,-.5354,2.0601;1.815,.6518,2.5985;.2344,1.1859,2.0419;4.2793,-.44,-1.3953;.0982,-1.9932,-.2723;.7725,-1.6622,-1.8885;-.6827,-2.6878,-1.7221;-4.5737,-1.9246,-1.8069;-3.6521,-3.4104,-2.1735;-2.976,-1.8154,-2.6073;-6.1737,-.2663,1.941;-5.144,-.9404,3.2442;-6.295,-1.9921,2.3778;2.0142,2.5042,-4.2532;.2872,2.4909,-4.6951;1.1732,.9495,-4.5465; Optimization metrafenone CONF16 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 43 44 45 46 79 16 16 16 16 16 12 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 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 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 1 1 1 1 1 1 24.5000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 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/apulgar/almacen/pesticidas/B/metrafenone/gaussian/water/CONF16/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 R45 R46 R47 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 11 12 12 13 14 14 16 17 17 17 18 19 19 20 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25 18 11 22 13 23 15 24 16 25 10 8 10 11 14 17 10 12 16 13 18 20 15 15 26 19 27 28 29 21 21 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 1.9331 1.3686 1.4465 1.3793 1.4454 1.3571 1.4389 1.3656 1.4354 1.2292 1.4156 1.4822 1.4141 1.3945 1.5087 1.5108 1.4024 1.4075 1.3926 1.4048 1.5082 1.4054 1.397 1.081 1.3927 1.0911 1.0925 1.0923 1.3862 1.3929 1.0807 1.0946 1.0915 1.0884 1.0823 1.0912 1.0896 1.0904 1.0936 1.0894 1.0928 1.0928 1.0928 1.0883 1.0934 1.0885 1.0935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A74 A75 A76 A77 A78 A79 11 13 15 16 8 8 10 7 7 14 10 10 12 6 6 7 2 2 7 9 9 18 3 3 11 8 8 15 4 4 13 5 5 9 8 8 8 27 27 28 1 1 12 16 16 21 12 12 12 31 31 32 18 18 19 2 2 2 35 35 36 3 3 3 38 38 39 4 4 4 41 41 42 5 5 5 44 44 45 2 3 4 5 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 22 23 24 25 10 11 11 14 17 17 12 16 16 7 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D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 22 22 11 11 11 23 23 13 13 13 24 24 15 15 15 25 25 16 16 16 10 10 11 11 8 8 11 11 8 8 10 10 7 7 17 17 7 7 7 14 14 14 12 12 16 16 10 10 16 16 10 10 12 12 2 2 7 7 9 9 20 20 9 9 9 18 18 18 3 3 11 11 8 8 26 26 5 5 9 9 1 1 12 12 16 16 30 30 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 19 19 19 19 11 11 22 22 22 13 13 23 23 23 15 15 24 24 24 16 16 25 25 25 8 8 8 8 10 10 10 10 11 11 11 11 14 14 14 14 17 17 17 17 17 17 10 10 10 10 12 12 12 12 16 16 16 16 13 13 13 13 18 18 18 18 20 20 20 20 20 20 15 15 15 15 15 15 15 15 19 19 19 19 21 21 21 21 21 21 21 21 7 13 35 36 37 11 15 38 39 40 13 14 41 42 43 9 19 44 45 46 14 17 14 17 6 9 6 9 2 13 2 13 15 26 15 26 27 28 29 27 28 29 6 7 6 7 18 20 18 20 5 19 5 19 3 15 3 15 1 21 1 21 31 32 33 31 32 33 4 14 4 14 4 13 4 13 21 30 21 30 19 34 19 34 18 34 18 34 124.4636 -60.3942 -30.4365 -149.0366 91.6422 -79.1873 101.1151 -59.7001 -178.6891 62.1298 -177.8227 1.2589 60.2005 -62.483 178.8872 -175.3877 2.3892 -63.1313 178.2263 59.5321 -174.08 2.7811 1.8337 178.6947 -35.6484 141.3109 148.4785 -34.5622 174.4896 -0.607 -9.5626 175.3408 -1.7935 178.1736 -178.8098 1.1573 -166.3747 -45.7569 73.5114 10.5237 131.1415 -109.5902 112.3079 -64.7559 -67.326 115.6103 179.6205 0.0721 -0.7569 179.6946 -2.1974 179.9383 178.1716 0.3073 4.6006 -175.7014 179.5983 -0.7037 -178.1208 0.79 1.4285 -179.6607 104.5894 -136.5434 -16.2227 -74.9384 43.9287 164.2494 -0.3903 -179.5178 179.9062 0.7787 -178.5666 0.4802 1.4667 -179.4866 -177.5355 1.6133 0.1531 179.3019 178.5836 -1.0119 -0.3598 -179.9552 -0.1293 179.4709 -179.2968 0.3035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00094 0.00184 0.00285 0.00409 0.00415 0.00477 0.00644 0.00732 0.01111 0.01270 0.01470 0.01572 0.01605 0.01761 0.01834 0.01868 0.01940 0.02022 0.02108 0.02207 0.02272 0.02290 0.02342 0.02492 0.02683 0.02736 0.02853 0.03240 0.03433 0.04410 0.05257 0.05523 0.05579 0.05693 0.05745 0.08333 0.08387 0.08397 0.08409 0.08446 0.08457 0.08471 0.08494 0.11361 0.12028 0.12034 0.12163 0.12287 0.12367 0.12465 0.12726 0.12768 0.13462 0.14298 0.14471 0.15000 0.15864 0.17207 0.17620 0.17702 0.18058 0.18308 0.18340 0.18497 0.18609 0.18637 0.18643 0.18775 0.18823 0.18904 0.19019 0.19162 0.19686 0.19852 0.21008 0.21131 0.21347 0.21668 0.22670 0.22982 0.24155 0.25003 0.26742 0.28166 0.29148 0.29787 0.30046 0.30965 0.31725 0.32041 0.32256 0.32497 0.32620 0.33145 0.33172 0.33192 0.33339 0.33363 0.33629 0.33768 0.33817 0.33851 0.34023 0.34247 0.34261 0.34350 0.34441 0.34776 0.35172 0.35480 0.35629 0.35703 0.36118 0.36461 0.36487 0.37872 0.39597 0.41958 0.42203 0.42476 0.44268 0.45888 0.46000 0.47210 0.49282 0.49686 0.51391 0.52971 0.54342 0.54885 0.73470 0.75294 Angle between quadratic step and forces= 80.59 degrees. 1 2 0.00055818 0.00000035 0.00000034 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 R45 R46 R47 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 A74 A75 A76 A77 A78 A79 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 3.65311 2.58635 2.73350 2.60656 2.73136 2.56453 2.71908 2.58062 2.71243 2.32288 2.67508 2.80091 2.67222 2.63521 2.85104 2.85498 2.65006 2.65972 2.63169 2.65466 2.85004 2.65576 2.63989 2.04275 2.63183 2.06188 2.06454 2.06411 2.61955 2.63222 2.04224 2.06851 2.06258 2.05683 2.04533 2.06212 2.05913 2.06056 2.06664 2.05867 2.06517 2.06517 2.06517 2.05651 2.06632 2.05704 2.06640 2.05902 1.99041 2.07065 2.06865 2.10897 2.07730 2.09471 2.07985 2.14423 2.05786 2.10352 2.06318 2.11646 2.12977 2.07006 2.08218 2.06446 2.09992 2.11561 2.04006 2.12317 2.11992 2.11605 2.08449 2.08264 2.11974 2.07195 2.09150 2.02005 2.17231 2.09072 2.02416 2.16123 2.09714 1.92171 1.94760 1.94117 1.89466 1.89101 1.86564 2.10142 2.04638 2.13523 2.08238 2.11926 2.08145 1.93017 1.93171 1.96190 1.87406 1.88518 1.87762 2.09500 2.10441 2.08375 1.92938 1.84666 1.92972 1.91315 1.92020 1.92355 1.92471 1.85473 1.93070 1.91699 1.91873 1.91708 1.93413 1.93485 1.83873 1.92317 1.91621 1.91507 1.93838 1.84134 1.93509 1.91241 1.92044 1.91462 2.17230 -1.05408 -0.53122 -2.60118 1.59946 -1.38208 1.76479 -1.04196 -3.11871 1.08437 -3.10359 0.02197 1.05070 -1.09053 3.12217 -3.06109 0.04170 -1.10185 3.11064 1.03903 -3.03827 0.04854 0.03200 3.11881 -0.62218 2.46634 2.59144 -0.60322 3.04542 -0.01059 -0.16690 3.06027 -0.03130 3.10972 -3.12082 0.02020 -2.90379 -0.79861 1.28302 0.18367 2.28885 -1.91271 1.96014 -1.13020 -1.17506 2.01778 3.13497 0.00126 -0.01321 3.13626 -0.03835 3.14052 3.10968 0.00536 0.08030 -3.06657 3.13458 -0.01228 -3.10880 0.01379 0.02493 -3.13567 1.82543 -2.38313 -0.28314 -1.30792 0.76670 2.86669 -0.00681 -3.13318 3.13996 0.01359 -3.11657 0.00838 0.02560 -3.13263 -3.09858 0.02816 0.00267 3.12941 3.11687 -0.01766 -0.00628 -3.14081 -0.00226 3.13236 -3.12932 0.00530 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-3.12929 0.00532 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.004100 0.000558 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.750536e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 729 A 702 A 702 1126 729 105 105 2802.3358122145 46 46 46 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 -0.0586973301 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.582789 0.000000 7.167023 2.800464 0.000000 8.476208 4.733816 2.672629 0.000000 6.063264 3.268851 6.001389 7.528650 0.000000 6.242021 3.920510 5.980095 6.431735 2.946849 0.000000 5.952546 2.388921 3.711627 4.168841 3.757553 2.374908 0.000000 6.827214 3.676113 4.202121 3.700710 5.010736 2.946573 1.415592 0.000000 4.197252 2.743000 5.233092 6.458487 2.351493 2.360451 2.582836 3.794570 0.000000 5.436546 2.812843 4.923020 5.647376 2.722197 1.229216 1.482177 2.520248 1.510791 0.000000 5.931858 1.368639 2.415463 3.619721 3.992104 3.582539 1.414079 2.438385 3.026029 2.508690 0.000000 2.908454 3.380775 5.469042 6.620388 3.654742 3.393879 3.238997 4.250793 1.402351 2.530049 3.548424 0.000000 6.758312 2.395169 1.379332 2.339512 5.330219 4.785799 2.445454 2.822976 4.369953 3.793600 1.392633 4.687752 0.000000 7.527730 4.147745 3.679479 2.436979 6.122184 4.323444 2.423344 1.394491 4.914502 3.786268 2.781542 5.214584 2.424318 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3.550819 4.108744 5.155083 4.883543 3.746306 1.782258 0.000000 5.739735 2.095096 2.543400 5.113213 4.925219 5.959031 4.249002 5.348296 4.366852 4.792932 2.946577 4.514199 3.122905 5.423202 4.494543 4.505194 6.746191 4.748677 4.766845 5.072482 4.880256 1.090401 2.914474 6.540792 5.532416 6.451914 7.443861 6.910863 7.200564 5.272902 4.545600 6.004999 5.478526 5.457256 1.787295 1.788095 0.000000 9.038695 3.886694 2.093020 3.133544 6.557225 6.632050 4.610654 4.913400 6.424473 5.819273 3.547650 7.010472 2.651375 4.301617 3.168907 6.799886 6.313282 7.855283 7.683919 7.112125 8.169401 4.456827 1.093616 4.291525 7.242756 5.004780 6.693588 7.055626 6.520847 8.193552 6.630580 8.176886 6.899664 8.986092 4.917949 5.353289 3.966038 0.000000 8.628166 3.960876 2.039141 4.068038 6.881097 7.463806 5.401397 5.981792 6.681563 6.469291 4.066385 7.071919 3.265285 5.453244 4.164375 6.922721 7.471200 7.635059 7.515918 7.296300 7.850887 3.941169 1.089401 5.371394 7.421812 6.252206 7.918535 8.046275 7.804694 7.949843 6.672877 8.316415 7.348405 8.505072 4.437059 4.765968 3.089161 1.786423 0.000000 7.942939 2.626236 2.096664 4.259401 5.210853 5.955381 4.167657 4.966757 5.322665 5.046760 2.929248 5.981611 2.674131 4.808079 3.809272 5.432786 6.391097 6.633347 6.169192 6.421595 6.729609 3.109308 1.092839 5.598088 5.747112 5.744374 7.018731 6.925414 6.573064 6.573904 6.035618 7.492811 6.397595 7.483369 3.864550 3.819911 2.608422 1.790331 1.785842 0.000000 10.032326 6.273641 4.609455 2.093405 8.575076 6.971806 5.099496 4.138452 7.638671 6.512829 5.027266 7.935914 4.017011 2.821434 2.718794 8.631198 4.866269 9.165525 9.768971 7.240915 10.003948 7.031885 5.072875 1.092840 9.723622 2.332899 4.457640 5.811992 5.275852 10.592230 6.810261 8.068143 6.571303 10.973931 6.871472 8.053800 7.030877 4.399623 5.759585 5.771694 0.000000 9.141546 6.340599 4.641359 2.093909 8.832305 7.114720 5.134120 4.172698 7.452079 6.519978 5.063171 7.428143 4.048972 2.836648 2.735007 8.608591 4.883427 8.589306 9.617888 6.480377 9.602089 6.829783 5.542283 1.092843 10.086196 2.316933 4.374383 5.595793 5.610070 10.538466 5.908240 7.167983 5.907045 10.515436 6.399527 7.865770 6.900759 5.177548 6.138191 6.301262 1.792476 0.000000 10.200149 6.751212 4.494860 2.020829 9.492224 8.172010 6.034295 5.288912 8.399436 7.505651 5.627054 8.494303 4.358664 3.898956 3.266718 9.393723 6.215094 9.577488 10.377237 7.742888 10.454622 7.180278 5.063598 1.088258 10.607043 3.604623 5.831727 7.032467 6.786997 11.205244 7.083867 8.532950 7.269427 11.334098 6.920645 8.261946 6.985052 4.525376 5.450743 5.991536 1.784368 1.783650 0.000000 6.937976 5.109648 7.847206 9.569922 2.093772 4.702241 5.845009 7.076584 4.069487 4.709185 6.020214 5.122823 7.329610 8.213319 8.336368 2.743480 7.470994 5.121833 2.828246 6.522825 4.173800 5.657580 7.784287 10.690469 1.093447 9.153919 8.562011 7.202113 7.212706 2.319322 7.142303 7.100483 6.673341 4.686848 6.304392 4.949015 6.374708 8.306574 8.450698 6.802211 10.634149 10.923152 11.542498 0.000000 7.903945 4.636461 7.126464 8.750365 2.019977 4.478370 5.353920 6.502229 4.368707 4.513235 5.449484 5.660312 6.631381 7.518789 7.586690 3.273014 6.998409 5.995235 3.889845 6.904917 5.274301 5.495945 6.814572 9.837514 1.088539 8.438494 8.062480 6.989227 6.600551 3.615189 7.410109 7.675542 6.862440 5.951145 6.301150 5.036003 6.049693 7.174047 7.530058 5.792383 9.663512 10.212940 10.651237 1.782707 0.000000 6.834425 4.034982 6.595844 8.617779 2.091503 5.024231 5.412261 6.752960 4.005423 4.651786 5.174146 5.041252 6.335554 7.670998 7.506619 2.715928 7.489497 5.041494 2.808072 6.430274 4.118943 4.453897 6.376353 9.856224 1.093493 8.690358 8.550472 7.398314 7.340422 2.346092 6.793177 7.179961 6.659118 4.637738 5.299424 3.747868 4.965020 6.985170 6.922631 5.349839 9.876363 10.206513 10.600590 1.791800 1.784130 0.000000 C19H21BrO5 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 0 0 0 0 388.10429999999974 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nBr0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7173,-2.3533,-.2164;-.6219,.9896,-1.2954;-2.8455,-.3765,-2.3111;-4.688,-1.3421,-.6331;1.2717,3.1773,.2257;-.0447,1.8279,2.4907;-1.3364,.5697,.9452;-2.3235,.0793,1.8334;1.2189,.8823,.7354;-.0779,1.1604,1.459;-1.5263,.4104,-.447;1.7359,-.4199,.6753;-2.6557,-.2282,-.953;-3.4368,-.5811,1.3148;-3.6165,-.7361,-.0619;1.8908,1.9634,.1348;-2.1959,.177,3.3336;2.942,-.5929,-.0239;3.0899,1.7533,-.5415;1.0267,-1.5835,1.3215;3.6125,.4645,-.6187;.041,.1419,-2.262;-3.3377,.8119,-2.9702;-5.7331,-1.8427,.2199;1.8576,4.298,-.4532;-4.1712,-.9788,2.0011;-2.9345,-.4654,3.8155;-1.2012,-.1217,3.6727;-2.3543,1.2014,3.6779;3.6172,2.5666,-1.0195;.5304,-2.1999,.5653;1.7369,-2.2232,1.8486;.2754,-1.2638,2.0412;4.54,.2984,-1.1514;.1503,-.8713,-1.8716;1.0255,.5823,-2.4173;-.5152,.1226,-3.1997;-4.3002,1.11,-2.5451;-3.4628,.549,-4.02;-2.6192,1.6299,-2.8758;-6.175,-1.0345,.8079;-5.354,-2.6262,.8808;-6.4796,-2.2594,-.4533;2.8476,4.528,-.05;1.1854,5.134,-.2684;1.9253,4.1102,-1.5283; 0.2505221 0.1193934 0.1080490 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= 702 RedAO= T EigKep= 1.07D-06 NBF= 702 NBsUse= 696 1.00D-06 EigRej= 6.53D-07 NBFU= 696 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= 717 713 713 716 717 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -3687.24718697058 -3687.24718697 1 3.679517948375e+03 -1.435678712283e+04 4.187728406707e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245644449 LenY= 4245112279 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14262 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 800000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 6.21D-14 1.00D-09 XBig12= 3.19D+02 8.49D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 6.21D-14 1.00D-09 XBig12= 4.74D+01 1.09D+00. 138 vectors produced by pass 2 Test12= 6.21D-14 1.00D-09 XBig12= 6.13D-01 7.82D-02. 138 vectors produced by pass 3 Test12= 6.21D-14 1.00D-09 XBig12= 4.50D-03 5.21D-03. 138 vectors produced by pass 4 Test12= 6.21D-14 1.00D-09 XBig12= 1.44D-05 2.72D-04. 117 vectors produced by pass 5 Test12= 6.21D-14 1.00D-09 XBig12= 2.36D-08 7.72D-06. 48 vectors produced by pass 6 Test12= 6.21D-14 1.00D-09 XBig12= 3.59D-11 5.38D-07. 3 vectors produced by pass 7 Test12= 6.21D-14 1.00D-09 XBig12= 5.73D-14 2.80D-08. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 858 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 393.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 425.622 35.361 384.530 -21.795 5.364 371.569 427.447 31.350 410.982 -21.503 13.863 390.430 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT168354.300S 2023-01-25T14:37:14.000 -482.82971 -62.48255 -56.30283 -56.29910 -56.29893 -19.16894 -19.16205 -19.15314 -19.14992 -19.12683 -10.28036 -10.25217 -10.24892 -10.24764 -10.23315 -10.22845 -10.21775 -10.21560 -10.21226 -10.21201 -10.20700 -10.20285 -10.19336 -10.18963 -10.18879 -10.18048 -10.17596 -10.16674 -10.16123 -8.69223 -6.52334 -6.51093 -6.51056 -2.63432 -2.63081 -2.63054 -2.62067 -2.62067 -1.08631 -1.07612 -1.07143 -1.05646 -1.04919 -0.88430 -0.86981 -0.81129 -0.79504 -0.78599 -0.77253 -0.75186 -0.71837 -0.71472 -0.70459 -0.69767 -0.69115 -0.67103 -0.64593 -0.61278 -0.59497 -0.58543 -0.56219 -0.53923 -0.53393 -0.52735 -0.51300 -0.50873 -0.49888 -0.48397 -0.48064 -0.47106 -0.46854 -0.45966 -0.45700 -0.45352 -0.44286 -0.43975 -0.43405 -0.43102 -0.42735 -0.42437 -0.42141 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1.84178 1.84995 1.85538 1.85969 1.87341 1.88670 1.89288 1.90628 1.91240 1.92160 1.92661 1.93612 1.94273 1.95043 1.95755 1.96002 1.97482 1.98023 1.99739 2.00652 2.01117 2.03228 2.03670 2.04609 2.05376 2.07050 2.07862 2.08224 2.09148 2.10565 2.12244 2.13101 2.13840 2.15174 2.15309 2.16038 2.16586 2.17845 2.18568 2.19303 2.20419 2.20909 2.22031 2.22590 2.24775 2.25455 2.26104 2.28439 2.29800 2.29953 2.31636 2.32889 2.33804 2.34843 2.36269 2.37263 2.38716 2.40148 2.43125 2.43552 2.44594 2.46243 2.46694 2.48151 2.49065 2.49398 2.50036 2.50896 2.51907 2.53453 2.54176 2.55514 2.56041 2.56813 2.57134 2.57392 2.57969 2.58240 2.59147 2.59769 2.60438 2.61917 2.62234 2.62943 2.64300 2.65293 2.65931 2.66364 2.68261 2.70223 2.71171 2.71405 2.72812 2.72867 2.74111 2.76121 2.76983 2.77412 2.78628 2.79647 2.80205 2.82020 2.82783 2.83656 2.84215 2.84833 2.85155 2.86189 2.86971 2.87761 2.88937 2.91424 2.92123 2.94537 2.94902 2.97287 2.99945 3.01510 3.02317 3.03011 3.04023 3.04437 3.05473 3.05935 3.06482 3.07570 3.09032 3.10453 3.11854 3.12770 3.13633 3.14825 3.15009 3.16644 3.18161 3.18977 3.20967 3.21725 3.22652 3.23382 3.24639 3.25561 3.26398 3.31087 3.32047 3.32367 3.35793 3.36946 3.38268 3.41967 3.42904 3.44374 3.47809 3.49741 3.53198 3.57976 3.59947 3.62081 3.67652 3.73806 3.76834 3.78801 3.78944 3.79424 3.80437 3.81539 3.82287 3.83489 3.83788 3.84375 3.84560 3.86272 3.87865 3.88804 3.93285 4.00071 4.01845 4.04149 4.08170 4.10825 4.12999 4.14572 4.16608 4.19022 4.22414 4.23122 4.24253 4.24911 4.31009 4.34263 4.35534 4.40628 4.41284 4.59898 4.86094 4.87637 5.02394 5.07053 5.14397 5.18002 5.25111 5.28716 5.36878 5.42884 5.44611 5.47716 5.65350 5.74840 5.79717 5.82493 5.84390 6.79174 7.58994 7.70808 7.78865 23.55461 23.61798 23.84934 23.90158 23.91192 23.92047 23.92549 23.93155 23.93426 23.94177 23.96789 23.98165 24.00497 24.03031 24.04753 24.05896 24.10139 24.14704 24.16606 48.04330 49.92957 49.97485 49.98729 50.01137 50.02098 289.78828 289.90829 290.00877 1020.85973 1-A. Mulliken charges: 1 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 Br O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.126749 -0.044151 -0.204496 -0.257106 -0.174287 -0.296487 0.838012 0.554806 0.047807 -0.111138 0.398573 0.233034 -0.834322 -0.056178 -0.649017 -0.148124 -0.412155 -0.086393 -0.458047 -0.664665 -0.254093 -0.285212 -0.278621 -0.258505 -0.248082 0.169607 0.161612 0.166845 0.191445 0.180291 0.207227 0.178995 0.172085 0.181702 0.183810 0.183332 0.182744 0.166104 0.178252 0.183573 0.184144 0.181574 0.184743 0.176626 0.183106 0.177781 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 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 Br O O O O O C C C C C C C C C C C C C C C C C C C -0.126749 -0.044151 -0.204496 -0.257106 -0.174287 -0.296487 0.838012 0.554806 0.047807 -0.111138 0.398573 0.233034 -0.834322 0.113428 -0.649017 -0.148124 0.107747 -0.086393 -0.277757 -0.106358 -0.072391 0.264674 0.249308 0.291956 0.289430 -0.00000 -1.28432531e+00 -1.59694038e-01 -1.25441596e+00 4.25621714e+02 3.53614314e+01 3.84529811e+02 -2.17949321e+01 5.36413038e+00 3.71569243e+02 0.0030 0.0039 0.0041 1.0799 3.0062 6.9321 21.6103 28.9227 47.9140 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.5314 28.7241 47.8458 62.2571 67.9135 81.5216 85.0000 103.2214 107.2841 114.1700 116.9075 127.1160 139.3624 147.4577 154.3658 167.3329 182.7646 202.2539 205.6762 220.1777 235.8132 247.3260 251.1137 267.7319 274.5977 279.2417 310.7008 332.8794 335.5606 341.0799 349.4624 371.5530 381.7848 421.8359 430.1901 433.9452 511.2009 518.0020 530.9695 565.0361 576.1191 581.5471 599.9625 625.9045 652.9230 673.5783 711.8533 736.1014 776.8875 780.7339 812.3237 821.2162 851.7373 858.6779 915.4640 918.9574 935.2463 955.4051 982.5024 1018.1147 1028.6781 1038.9212 1048.7117 1053.1953 1083.9518 1093.7409 1116.1951 1156.9173 1164.4846 1168.2992 1170.7982 1171.7781 1187.9383 1205.9795 1207.3358 1213.0234 1216.2273 1238.1230 1253.0473 1262.4709 1291.6976 1309.2013 1315.7835 1325.7383 1407.1728 1408.7745 1409.6915 1435.5763 1453.2431 1462.5477 1465.7709 1469.2473 1471.0054 1473.5162 1474.3735 1479.1590 1481.8683 1483.6450 1485.0034 1485.5125 1486.5954 1487.3231 1489.8687 1490.0727 1498.0205 1510.2649 1578.0014 1596.1573 1610.3018 1614.2533 1645.4764 3025.6613 3026.0480 3032.2070 3036.2698 3039.1220 3042.7527 3095.4187 3095.8208 3096.6423 3098.1273 3106.3390 3114.3608 3124.7469 3136.5988 3138.0572 3138.5468 3145.6486 3150.8112 3197.5425 3211.9489 3220.9551 7.2177 4.7641 4.1734 3.4330 3.6807 2.9431 3.2909 2.7290 2.3589 2.2122 1.9402 2.4381 2.8530 4.0858 3.5472 1.1199 2.5830 3.8413 1.6813 1.4657 2.6019 1.4163 4.1261 3.0898 1.9592 2.9002 3.8273 6.3192 4.2393 5.1664 4.6695 5.5282 3.2483 6.3773 4.1493 4.8395 5.2078 4.4814 5.6423 5.9616 4.3075 4.4244 5.4206 3.7401 5.2600 6.2588 4.9182 6.0587 4.5533 6.3060 6.5217 1.6838 5.8754 1.4713 6.4545 5.3450 6.2330 1.3391 7.8348 1.8214 4.7107 2.1420 1.5590 1.5414 3.9984 4.2840 6.7972 2.6358 1.2412 1.2518 1.2730 1.2688 1.8803 1.4175 1.4488 1.4754 1.5604 1.8767 2.3038 4.5138 3.4589 7.5335 5.5941 7.4443 1.2825 3.2422 1.2125 3.0320 1.7957 1.2157 1.1099 1.1423 1.0571 1.1007 1.0922 1.1646 1.0423 1.0422 1.0443 1.3427 1.0925 1.0556 1.1187 1.1658 1.1898 2.8844 7.6465 5.9321 7.1409 7.5530 11.3169 1.0321 1.0308 1.0316 1.0440 1.0360 1.0285 1.0994 1.0970 1.1082 1.1073 1.1085 1.1034 1.1082 1.1074 1.0987 1.1050 1.1032 1.1040 1.0912 1.0908 1.0937 0.0020 0.0023 0.0056 0.0078 0.0100 0.0115 0.0140 0.0171 0.0160 0.0170 0.0156 0.0232 0.0326 0.0523 0.0498 0.0185 0.0508 0.0926 0.0419 0.0419 0.0852 0.0510 0.1533 0.1305 0.0870 0.1332 0.2177 0.4126 0.2812 0.3541 0.3360 0.4497 0.2790 0.6686 0.4524 0.5369 0.8018 0.7085 0.9372 1.1214 0.8424 0.8816 1.1496 0.8633 1.3212 1.6731 1.4684 1.9342 1.6192 2.2647 2.5355 0.6690 2.5113 0.6392 3.1871 2.6594 3.2122 0.7202 4.4560 1.1124 2.9369 1.3622 1.0102 1.0073 2.7679 3.0194 4.9895 2.0786 0.9916 1.0067 1.0281 1.0265 1.5634 1.2146 1.2443 1.2791 1.3599 1.6950 2.1313 4.2387 3.4003 7.6078 5.7062 7.7089 1.4963 3.7912 1.4196 3.6816 2.2344 1.5321 1.4050 1.4529 1.3477 1.4081 1.3988 1.5013 1.3485 1.3516 1.3568 1.7458 1.4225 1.3758 1.4630 1.5250 1.5731 3.8762 11.2183 8.9044 10.9098 11.5961 18.0535 5.5668 5.5611 5.5881 5.6704 5.6377 5.6102 6.2062 6.1948 6.2612 6.2619 6.3023 6.3056 6.3752 6.4188 6.3744 6.4134 6.4318 6.4577 6.5731 6.6304 6.6851 1.0915 0.3169 3.3928 16.9830 1.3221 1.8288 5.6652 7.9772 7.8144 0.4340 4.6988 1.5824 12.1551 0.0705 2.0491 0.9695 10.9308 1.4947 3.0522 1.6761 4.0905 0.3026 3.3807 7.9048 2.0339 10.1885 12.8118 4.5358 10.6088 2.3401 6.5997 7.6167 0.4324 1.4622 3.7086 22.1066 11.4217 32.1296 18.1823 15.3644 19.5358 42.1599 9.1763 11.4287 59.8372 10.8869 7.8810 42.3480 7.4136 0.7517 12.4820 90.1739 72.3846 59.0839 34.5680 11.8626 53.2715 0.2164 117.8643 20.9626 99.1654 39.7757 6.4910 14.5682 184.6704 168.3928 727.8681 93.2815 4.3461 1.1750 1.5584 0.7730 51.8429 33.9952 19.8470 87.5582 8.8574 40.6885 344.2875 434.7761 484.4800 113.4398 173.1608 282.4777 16.0941 160.8321 1.6612 19.6271 114.0854 43.1652 32.4515 55.3915 39.1185 22.0225 9.5836 21.9622 17.9346 16.5974 20.3181 62.8863 58.4628 12.8726 33.3932 51.4520 34.2675 96.0147 503.3606 72.3584 577.3820 88.5554 547.2225 60.2276 73.7565 61.6516 14.2221 27.8321 62.2604 22.9846 9.9027 42.8785 42.2604 36.3082 34.8178 37.7609 19.1211 19.6693 32.7245 22.5994 20.7741 0.6397 2.1010 0.8435 0.15 0.03 0.05 -0.01 -0.08 -0.01 -0.09 0.07 -0.00 -0.14 0.17 -0.00 -0.10 -0.07 -0.05 0.03 -0.14 0.02 -0.01 -0.06 -0.00 -0.03 -0.03 -0.00 -0.00 -0.06 -0.03 0.01 -0.10 -0.00 -0.03 -0.03 -0.00 0.05 -0.04 -0.02 -0.07 0.04 -0.00 -0.07 0.05 -0.00 -0.10 0.09 -0.00 -0.05 -0.04 -0.05 -0.01 -0.07 -0.00 0.06 -0.00 -0.01 -0.04 -0.00 -0.05 0.10 -0.07 -0.01 0.01 0.02 -0.03 -0.03 -0.13 0.01 -0.01 0.11 0.01 -0.16 0.22 -0.00 -0.15 -0.05 -0.06 -0.08 0.07 -0.00 -0.03 -0.05 -0.01 -0.01 -0.12 -0.02 0.04 -0.08 0.03 -0.08 0.01 -0.07 0.21 -0.15 -0.02 0.11 0.02 0.08 0.01 -0.09 -0.09 0.02 0.05 -0.02 -0.01 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Gaussian 16 25-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H21BrO5)] 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 0 0 0 0 388.10429999999974 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oldchk=/home/apulgar/almacen/pesticidas/B/metrafenone/gaussian/water/CONF16/opt #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 metrafenone CONF16 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 43 44 45 46 79 16 16 16 16 16 12 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 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 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 1 1 1 1 1 1 24.5000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 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 729 A 702 A 702 1126 729 105 105 2802.3358122145 46 46 46 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 -0.0586973301 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.582789 0.000000 7.167023 2.800464 0.000000 8.476208 4.733816 2.672629 0.000000 6.063264 3.268851 6.001389 7.528650 0.000000 6.242021 3.920510 5.980095 6.431735 2.946849 0.000000 5.952546 2.388921 3.711627 4.168841 3.757553 2.374908 0.000000 6.827214 3.676113 4.202121 3.700710 5.010736 2.946573 1.415592 0.000000 4.197252 2.743000 5.233092 6.458487 2.351493 2.360451 2.582836 3.794570 0.000000 5.436546 2.812843 4.923020 5.647376 2.722197 1.229216 1.482177 2.520248 1.510791 0.000000 5.931858 1.368639 2.415463 3.619721 3.992104 3.582539 1.414079 2.438385 3.026029 2.508690 0.000000 2.908454 3.380775 5.469042 6.620388 3.654742 3.393879 3.238997 4.250793 1.402351 2.530049 3.548424 0.000000 6.758312 2.395169 1.379332 2.339512 5.330219 4.785799 2.445454 2.822976 4.369953 3.793600 1.392633 4.687752 0.000000 7.527730 4.147745 3.679479 2.436979 6.122184 4.323444 2.423344 1.394491 4.914502 3.786268 2.781542 5.214584 2.424318 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0.000000 7.903945 4.636461 7.126464 8.750365 2.019977 4.478370 5.353920 6.502229 4.368707 4.513235 5.449484 5.660312 6.631381 7.518789 7.586690 3.273014 6.998409 5.995235 3.889845 6.904917 5.274301 5.495945 6.814572 9.837514 1.088539 8.438494 8.062480 6.989227 6.600551 3.615189 7.410109 7.675542 6.862440 5.951145 6.301150 5.036003 6.049693 7.174047 7.530058 5.792383 9.663512 10.212940 10.651237 1.782707 0.000000 6.834425 4.034982 6.595844 8.617779 2.091503 5.024231 5.412261 6.752960 4.005423 4.651786 5.174146 5.041252 6.335554 7.670998 7.506619 2.715928 7.489497 5.041494 2.808072 6.430274 4.118943 4.453897 6.376353 9.856224 1.093493 8.690358 8.550472 7.398314 7.340422 2.346092 6.793177 7.179961 6.659118 4.637738 5.299424 3.747868 4.965020 6.985170 6.922631 5.349839 9.876363 10.206513 10.600590 1.791800 1.784130 0.000000 C19H21BrO5 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 0 0 0 0 388.10429999999974 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nBr0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7173,-2.3533,-.2164;-.6219,.9896,-1.2954;-2.8455,-.3765,-2.3111;-4.688,-1.3421,-.6331;1.2717,3.1773,.2257;-.0447,1.8279,2.4907;-1.3364,.5697,.9452;-2.3235,.0793,1.8334;1.2189,.8823,.7354;-.0779,1.1604,1.459;-1.5263,.4104,-.447;1.7359,-.4199,.6753;-2.6557,-.2282,-.953;-3.4368,-.5811,1.3148;-3.6165,-.7361,-.0619;1.8908,1.9634,.1348;-2.1959,.177,3.3336;2.942,-.5929,-.0239;3.0899,1.7533,-.5415;1.0267,-1.5835,1.3215;3.6125,.4645,-.6187;.041,.1419,-2.262;-3.3377,.8119,-2.9702;-5.7331,-1.8427,.2199;1.8576,4.298,-.4532;-4.1712,-.9788,2.0011;-2.9345,-.4654,3.8155;-1.2012,-.1217,3.6727;-2.3543,1.2014,3.6779;3.6172,2.5666,-1.0195;.5304,-2.1999,.5653;1.7369,-2.2232,1.8486;.2754,-1.2638,2.0412;4.54,.2984,-1.1514;.1503,-.8713,-1.8716;1.0255,.5823,-2.4173;-.5152,.1226,-3.1997;-4.3002,1.11,-2.5451;-3.4628,.549,-4.02;-2.6192,1.6299,-2.8758;-6.175,-1.0345,.8079;-5.354,-2.6262,.8808;-6.4796,-2.2594,-.4533;2.8476,4.528,-.05;1.1854,5.134,-.2684;1.9253,4.1102,-1.5283; 0.2505221 0.1193934 0.1080490 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= 702 RedAO= T EigKep= 1.07D-06 NBF= 702 NBsUse= 696 1.00D-06 EigRej= 6.53D-07 NBFU= 696 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= 718 713 716 717 718 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -3687.24718697101 -3687.24718697 1 3.679517946557e+03 -1.435678712065e+04 4.187728406347e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245644449 LenY= 4245112279 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. 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2.07050 2.07862 2.08224 2.09148 2.10565 2.12244 2.13101 2.13840 2.15174 2.15309 2.16038 2.16586 2.17845 2.18568 2.19303 2.20419 2.20909 2.22031 2.22590 2.24775 2.25455 2.26104 2.28439 2.29800 2.29953 2.31636 2.32889 2.33804 2.34843 2.36269 2.37263 2.38716 2.40148 2.43125 2.43552 2.44594 2.46243 2.46694 2.48151 2.49065 2.49398 2.50036 2.50896 2.51907 2.53453 2.54176 2.55514 2.56041 2.56813 2.57134 2.57392 2.57969 2.58240 2.59147 2.59769 2.60438 2.61917 2.62234 2.62943 2.64300 2.65293 2.65931 2.66364 2.68261 2.70223 2.71171 2.71405 2.72812 2.72867 2.74111 2.76121 2.76983 2.77412 2.78628 2.79647 2.80205 2.82020 2.82783 2.83656 2.84215 2.84833 2.85155 2.86189 2.86971 2.87761 2.88937 2.91424 2.92123 2.94537 2.94902 2.97287 2.99945 3.01510 3.02317 3.03011 3.04023 3.04437 3.05473 3.05935 3.06482 3.07570 3.09032 3.10453 3.11854 3.12770 3.13633 3.14825 3.15009 3.16644 3.18161 3.18977 3.20967 3.21725 3.22652 3.23382 3.24639 3.25561 3.26398 3.31087 3.32047 3.32367 3.35793 3.36946 3.38268 3.41967 3.42904 3.44374 3.47809 3.49741 3.53198 3.57976 3.59947 3.62081 3.67652 3.73806 3.76834 3.78801 3.78944 3.79424 3.80437 3.81539 3.82287 3.83489 3.83788 3.84375 3.84560 3.86272 3.87865 3.88804 3.93285 4.00071 4.01845 4.04149 4.08170 4.10825 4.12999 4.14572 4.16608 4.19022 4.22414 4.23122 4.24253 4.24911 4.31009 4.34263 4.35534 4.40628 4.41284 4.59898 4.86094 4.87637 5.02394 5.07053 5.14397 5.18002 5.25111 5.28716 5.36878 5.42884 5.44611 5.47716 5.65350 5.74840 5.79717 5.82493 5.84390 6.79174 7.58994 7.70808 7.78865 23.55461 23.61798 23.84934 23.90158 23.91192 23.92047 23.92549 23.93155 23.93426 23.94177 23.96789 23.98165 24.00497 24.03031 24.04753 24.05896 24.10139 24.14704 24.16606 48.04330 49.92957 49.97485 49.98729 50.01137 50.02098 289.78828 289.90829 290.00877 1020.85973 1-A. Mulliken charges: 1 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 Br O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.126749 -0.044151 -0.204496 -0.257106 -0.174287 -0.296487 0.838012 0.554806 0.047807 -0.111138 0.398573 0.233034 -0.834322 -0.056178 -0.649018 -0.148124 -0.412155 -0.086393 -0.458047 -0.664665 -0.254093 -0.285212 -0.278621 -0.258505 -0.248082 0.169607 0.161612 0.166845 0.191445 0.180291 0.207227 0.178995 0.172085 0.181702 0.183810 0.183332 0.182744 0.166104 0.178252 0.183573 0.184144 0.181574 0.184743 0.176626 0.183106 0.177781 -0.00000 -3.2644 -0.4059 -3.1884 4.5812 -129.8029 -153.8289 -160.1115 17.6449 -15.9523 -22.8170 18.1116 -5.9144 -12.1971 17.6449 -15.9523 -22.8170 -88.9336 -7.3629 -61.0558 46.8167 -12.2773 10.7719 3.3239 -32.6008 -37.6151 13.6997 -6745.5234 -2509.0127 -2222.1433 233.1809 -259.0326 -15.2277 -94.8892 17.5684 -106.3504 -1592.9737 -1605.9984 -913.9480 -149.9338 -54.6626 -107.1658 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-325 APULGAR 2023-01-25T00:00:00.000 0 Wavefunction metrafenoneCONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3687.247187 RMSD=4.671e-09 Dipole=-1.237224,-1.2605871,-0.358813 Quadrupole=9.7834561,-23.0079755,13.2245194,-0.1844541,-17.8174796,4.9491869 PG=C01 [X(C19H21Br1O5)] 0 3.8163581008 -1.035001882 1.4355607902 0 -0.9267231488 -0.6211521782 -1.4798185509 0 -2.9323480783 -2.3574600536 -0.5824313759 0 -4.6434910389 -1.5443142067 1.3027023639 0 0.6345250708 1.9377190869 -2.7836850672 0 -0.5092703365 3.103952054 -0.3310231737 0 -1.6008576354 1.0392646834 0.0998969977 0 -2.5211466648 1.479249955 1.0814173012 0 0.8899235807 1.216751841 -0.5600627049 0 -0.4401832069 1.8776061066 -0.283335776 0 -1.7525871646 -0.2537373809 -0.4521384571 0 1.5804026617 0.5500941332 0.462382029 0 -2.7789397771 -1.0992460608 -0.0384460934 0 -3.5284118421 0.6130850222 1.5054222415 0 -3.6707356717 -0.6636264162 0.956539421 0 1.4143143157 1.2970336905 -1.8637207173 0 -2.4238766834 2.8292440234 1.7479305087 0 2.8060847997 -0.0440117928 0.1186248887 0 2.6380193701 0.7034429777 -2.1634202672 0 1.0298262944 0.4646126968 1.8638631929 0 3.3323555907 0.0291478963 -1.1617086653 0 -0.1442538459 -1.8276374672 -1.323267097 0 -3.5751070846 -2.3649248108 -1.8769995743 0 -5.6193847761 -1.1443809341 2.2815010026 0 1.0691298987 1.9637485153 -4.1514145837 0 -4.2088385969 0.9457873123 2.2766805038 0 -3.0729683082 2.8624902175 2.624326555 0 -1.4014009849 3.048750655 2.064045778 0 -2.7242002834 3.6288564478 1.0671193154 0 3.0543981857 0.7429420627 -3.1599101153 0 0.6302040641 -0.535358018 2.0601401191 0 1.8150288207 0.6518187321 2.5985177955 0 0.2343581921 1.1858738639 2.0418580299 0 4.2793451034 -0.4400030129 -1.3953181185 0 0.0981754863 -1.9931854828 -0.2722699618 0 0.7725319372 -1.6622374912 -1.8884880431 0 -0.6827201079 -2.6878343216 -1.722128641 0 -4.573701624 -1.924594017 -1.8068976862 0 -3.6520858163 -3.4103752546 -2.1734826878 0 -2.9760006743 -1.8154130367 -2.607346143 0 -6.1736947591 -0.2662631048 1.9409870422 0 -5.1439942667 -0.9403894566 3.2441523876 0 -6.2949832353 -1.992083093 2.3777966439 0 2.0142149543 2.5041955789 -4.2531891816 0 0.2872117644 2.4908893696 -4.6951463443 0 1.1732122343 0.9494517259 -4.5465035318 Gaussian 16 25-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H21BrO5)] 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 0 0 0 0 388.10429999999974 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nBr0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8164,-1.035,1.4356;-.9267,-.6212,-1.4798;-2.9323,-2.3575,-.5824;-4.6435,-1.5443,1.3027;.6345,1.9377,-2.7837;-.5093,3.104,-.331;-1.6009,1.0393,.0999;-2.5211,1.4792,1.0814;.8899,1.2168,-.5601;-.4402,1.8776,-.2833;-1.7526,-.2537,-.4521;1.5804,.5501,.4624;-2.7789,-1.0992,-.0384;-3.5284,.6131,1.5054;-3.6707,-.6636,.9565;1.4143,1.297,-1.8637;-2.4239,2.8292,1.7479;2.8061,-.044,.1186;2.638,.7034,-2.1634;1.0298,.4646,1.8639;3.3324,.0291,-1.1617;-.1443,-1.8276,-1.3233;-3.5751,-2.3649,-1.877;-5.6194,-1.1444,2.2815;1.0691,1.9637,-4.1514;-4.2088,.9458,2.2767;-3.073,2.8625,2.6243;-1.4014,3.0488,2.064;-2.7242,3.6289,1.0671;3.0544,.7429,-3.1599;.6302,-.5354,2.0601;1.815,.6518,2.5985;.2344,1.1859,2.0419;4.2793,-.44,-1.3953;.0982,-1.9932,-.2723;.7725,-1.6622,-1.8885;-.6827,-2.6878,-1.7221;-4.5737,-1.9246,-1.8069;-3.6521,-3.4104,-2.1735;-2.976,-1.8154,-2.6073;-6.1737,-.2663,1.941;-5.144,-.9404,3.2442;-6.295,-1.9921,2.3778;2.0142,2.5042,-4.2532;.2872,2.4909,-4.6951;1.1732,.9495,-4.5465; oldchk=/home/apulgar/almacen/pesticidas/B/metrafenone/gaussian/water/CONF16/opt #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 metrafenone CONF16 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 43 44 45 46 79 16 16 16 16 16 12 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 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 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 1 1 1 1 1 1 24.5000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 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 729 A 702 A 702 1126 729 105 105 2802.3358122145 46 46 46 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 -0.0586973301 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.582789 0.000000 7.167023 2.800464 0.000000 8.476208 4.733816 2.672629 0.000000 6.063264 3.268851 6.001389 7.528650 0.000000 6.242021 3.920510 5.980095 6.431735 2.946849 0.000000 5.952546 2.388921 3.711627 4.168841 3.757553 2.374908 0.000000 6.827214 3.676113 4.202121 3.700710 5.010736 2.946573 1.415592 0.000000 4.197252 2.743000 5.233092 6.458487 2.351493 2.360451 2.582836 3.794570 0.000000 5.436546 2.812843 4.923020 5.647376 2.722197 1.229216 1.482177 2.520248 1.510791 0.000000 5.931858 1.368639 2.415463 3.619721 3.992104 3.582539 1.414079 2.438385 3.026029 2.508690 0.000000 2.908454 3.380775 5.469042 6.620388 3.654742 3.393879 3.238997 4.250793 1.402351 2.530049 3.548424 0.000000 6.758312 2.395169 1.379332 2.339512 5.330219 4.785799 2.445454 2.822976 4.369953 3.793600 1.392633 4.687752 0.000000 7.527730 4.147745 3.679479 2.436979 6.122184 4.323444 2.423344 1.394491 4.914502 3.786268 2.781542 5.214584 2.424318 0.000000 7.511588 3.669775 2.404729 1.357090 6.268297 5.084027 2.813906 2.434968 5.160961 4.293207 2.414886 5.412187 1.405368 1.396968 0.000000 4.700368 3.050783 5.821555 7.402466 1.365607 3.051933 3.607423 4.918831 1.407464 2.504764 3.798252 2.448726 5.163058 6.020752 6.136431 0.000000 7.346462 4.956316 5.708855 4.924726 5.539330 2.839583 2.568541 1.508703 4.348360 2.994444 3.846519 4.783452 4.330155 2.488005 3.792242 5.488479 0.000000 1.933141 4.101459 6.226808 7.690847 4.131142 4.593848 4.538169 5.623761 2.392032 3.793737 4.599048 1.404787 5.686008 6.517732 6.560124 2.768596 6.185688 0.000000 4.166934 3.863839 6.549630 8.371787 2.433548 4.361829 4.816997 6.143927 2.426949 3.793245 4.808545 2.834944 6.091687 7.175893 7.169618 1.392704 6.740956 2.407211 0.000000 3.193281 4.023329 5.444931 6.044602 4.891422 3.761975 3.219053 3.775065 2.541791 2.961071 3.690761 1.508175 4.535541 4.574720 4.918480 3.838703 4.187241 2.541584 4.343079 0.000000 2.848242 4.320166 6.728891 8.494895 3.681269 4.990245 5.191202 6.434120 2.781700 4.291898 5.141999 2.445076 6.315293 7.384084 7.349163 2.404005 7.031412 1.386206 1.392912 3.826925 0.000000 4.891406 1.446504 2.933090 5.217195 4.113056 5.043646 3.516563 4.729443 3.304589 3.859775 2.413040 3.437527 3.020412 5.040946 4.357581 3.533383 6.026233 3.736960 3.853994 4.097643 3.944688 0.000000 8.208259 3.195690 1.445373 3.453310 6.087350 6.457400 4.403895 4.963944 5.873604 5.510588 3.131920 6.367835 2.369832 4.506828 3.306434 6.189058 6.437767 7.077342 6.935406 6.573108 7.345493 3.516540 0.000000 9.474219 6.036751 4.110211 1.438875 8.617821 7.140510 5.067175 4.233523 7.484686 6.521880 4.818522 7.616914 3.667740 2.839569 2.404970 8.521519 5.126955 8.767975 9.558060 6.853852 9.662635 6.590770 4.791860 0.000000 6.910431 4.219309 6.886386 8.642218 1.435355 4.287983 5.104621 6.364539 3.672591 4.153009 5.154025 4.852519 6.411403 7.413601 7.447189 2.407738 6.910315 5.028056 2.828764 6.199397 4.219385 4.883168 6.743835 9.786680 0.000000 8.308718 5.228658 4.551416 2.708904 7.074560 5.014439 3.398336 2.135776 5.841054 4.650240 3.862445 6.079767 3.403907 1.080977 2.150009 6.991863 2.648221 7.405812 8.164110 5.276889 8.338606 6.096914 5.349345 2.521600 8.379356 0.000000 8.004151 5.795355 6.127883 4.861395 6.621729 3.919814 3.444417 2.144395 5.343529 4.044262 4.573720 5.628058 4.782485 2.553272 3.946180 6.536737 1.091098 7.020652 7.758826 4.812592 7.961788 6.793980 6.916643 4.759914 7.992208 2.254952 0.000000 6.655602 5.123717 6.210858 5.673362 5.374000 2.556423 2.817037 2.163960 3.936030 2.793872 4.166646 4.207109 4.850151 3.281570 4.489788 5.140439 1.092506 5.572502 6.299909 3.553689 6.475488 6.069058 7.040221 5.951557 6.775891 3.514168 1.772779 0.000000 8.041531 5.270711 6.212916 5.522759 5.382349 2.671374 2.983857 2.159223 4.639813 3.179204 4.280971 5.326734 4.855947 3.151784 4.396995 5.581624 1.092281 6.706240 6.909980 4.973928 7.389685 6.491795 6.731812 5.713196 6.662960 3.296369 1.770269 1.755045 0.000000 4.985982 4.531312 7.217827 9.187162 2.724853 5.126081 5.690831 7.043984 3.415941 4.666288 5.606470 3.915463 6.867680 8.069422 8.009433 2.162637 7.645329 3.380791 1.080705 5.423528 2.139993 4.495833 7.433373 10.411794 2.532734 9.074815 8.688757 7.242970 7.719357 0.000000 3.285015 3.868164 4.795312 5.422505 5.438637 4.501182 3.361492 3.866207 3.162721 3.529873 3.473982 2.152653 4.042808 4.349795 4.442124 4.401042 4.554715 2.957255 4.837811 1.094607 4.242711 3.703676 6.044256 6.283094 6.709814 5.065275 5.057387 4.119863 5.438640 5.895735 0.000000 2.864114 5.076464 6.458466 6.943675 5.658201 4.471860 4.249882 4.667832 3.339401 3.859225 4.780630 2.151389 5.578920 5.454238 5.875381 4.526417 4.840764 2.759754 4.832808 1.091470 4.102353 5.036555 7.627881 7.654890 6.916582 6.039617 5.364723 4.046772 5.640260 5.890996 1.761547 0.000000 4.258005 4.125004 5.428641 5.638589 4.900130 3.140473 2.675953 2.932801 2.683414 2.517941 3.498636 2.170437 4.316179 3.843734 4.455146 4.081446 3.138992 3.438782 4.867719 1.088425 4.604177 4.533064 6.517487 6.305063 6.297504 4.455870 3.753494 2.479216 3.958705 5.933566 1.766258 1.758865 0.000000 2.929549 5.209904 7.506394 9.387003 4.567914 6.051709 6.245053 7.487619 3.864022 5.374176 6.108068 3.422811 7.217693 8.395496 8.293674 3.383061 8.093279 2.149262 2.142755 4.690412 1.082342 4.636696 8.101220 10.583005 4.866166 9.351644 9.006693 7.510624 8.465746 2.452272 5.026481 4.818263 5.551538 0.000000 4.202343 2.095487 3.068056 5.016515 4.695411 5.133542 3.495851 4.555340 3.318642 3.908066 2.546243 3.033971 3.021853 4.806763 4.181195 3.884647 5.804979 3.359293 4.159214 3.387006 3.916740 1.091226 4.025711 6.319233 5.625641 5.803885 6.482593 5.755712 6.431728 4.956220 2.801509 4.264394 3.934482 4.599543 0.000000 4.550561 2.034290 3.989393 6.287361 3.712157 5.175449 4.109108 5.434850 3.172865 4.071570 3.228498 3.327710 4.043831 5.932439 5.369733 3.028165 6.604088 3.283671 3.025240 4.320860 3.153045 1.089646 4.404074 7.649417 4.284458 6.997462 7.458319 6.522417 6.997030 3.550819 4.108744 5.155083 4.883543 3.746306 1.782258 0.000000 5.739735 2.095096 2.543400 5.113213 4.925219 5.959031 4.249002 5.348296 4.366852 4.792932 2.946577 4.514199 3.122905 5.423202 4.494543 4.505194 6.746191 4.748677 4.766845 5.072482 4.880256 1.090401 2.914474 6.540792 5.532416 6.451914 7.443861 6.910863 7.200564 5.272902 4.545600 6.004999 5.478526 5.457256 1.787295 1.788095 0.000000 9.038695 3.886694 2.093020 3.133544 6.557225 6.632050 4.610654 4.913400 6.424473 5.819273 3.547650 7.010472 2.651375 4.301617 3.168907 6.799886 6.313282 7.855283 7.683919 7.112125 8.169401 4.456827 1.093616 4.291525 7.242756 5.004780 6.693588 7.055626 6.520847 8.193552 6.630580 8.176886 6.899664 8.986092 4.917949 5.353289 3.966038 0.000000 8.628166 3.960876 2.039141 4.068038 6.881097 7.463806 5.401397 5.981792 6.681563 6.469291 4.066385 7.071919 3.265285 5.453244 4.164375 6.922721 7.471200 7.635059 7.515918 7.296300 7.850887 3.941169 1.089401 5.371394 7.421812 6.252206 7.918535 8.046275 7.804694 7.949843 6.672877 8.316415 7.348405 8.505072 4.437059 4.765968 3.089161 1.786423 0.000000 7.942939 2.626236 2.096664 4.259401 5.210853 5.955381 4.167657 4.966757 5.322665 5.046760 2.929248 5.981611 2.674131 4.808079 3.809272 5.432786 6.391097 6.633347 6.169192 6.421595 6.729609 3.109308 1.092839 5.598088 5.747112 5.744374 7.018731 6.925414 6.573064 6.573904 6.035618 7.492811 6.397595 7.483369 3.864550 3.819911 2.608422 1.790331 1.785842 0.000000 10.032326 6.273641 4.609455 2.093405 8.575076 6.971806 5.099496 4.138452 7.638671 6.512829 5.027266 7.935914 4.017011 2.821434 2.718794 8.631198 4.866269 9.165525 9.768971 7.240915 10.003948 7.031885 5.072875 1.092840 9.723622 2.332899 4.457640 5.811992 5.275852 10.592230 6.810261 8.068143 6.571303 10.973931 6.871472 8.053800 7.030877 4.399623 5.759585 5.771694 0.000000 9.141546 6.340599 4.641359 2.093909 8.832305 7.114720 5.134120 4.172698 7.452079 6.519978 5.063171 7.428143 4.048972 2.836648 2.735007 8.608591 4.883427 8.589306 9.617888 6.480377 9.602089 6.829783 5.542283 1.092843 10.086196 2.316933 4.374383 5.595793 5.610070 10.538466 5.908240 7.167983 5.907045 10.515436 6.399527 7.865770 6.900759 5.177548 6.138191 6.301262 1.792476 0.000000 10.200149 6.751212 4.494860 2.020829 9.492224 8.172010 6.034295 5.288912 8.399436 7.505651 5.627054 8.494303 4.358664 3.898956 3.266718 9.393723 6.215094 9.577488 10.377237 7.742888 10.454622 7.180278 5.063598 1.088258 10.607043 3.604623 5.831727 7.032467 6.786997 11.205244 7.083867 8.532950 7.269427 11.334098 6.920645 8.261946 6.985052 4.525376 5.450743 5.991536 1.784368 1.783650 0.000000 6.937976 5.109648 7.847206 9.569922 2.093772 4.702241 5.845009 7.076584 4.069487 4.709185 6.020214 5.122823 7.329610 8.213319 8.336368 2.743480 7.470994 5.121833 2.828246 6.522825 4.173800 5.657580 7.784287 10.690469 1.093447 9.153919 8.562011 7.202113 7.212706 2.319322 7.142303 7.100483 6.673341 4.686848 6.304392 4.949015 6.374708 8.306574 8.450698 6.802211 10.634149 10.923152 11.542498 0.000000 7.903945 4.636461 7.126464 8.750365 2.019977 4.478370 5.353920 6.502229 4.368707 4.513235 5.449484 5.660312 6.631381 7.518789 7.586690 3.273014 6.998409 5.995235 3.889845 6.904917 5.274301 5.495945 6.814572 9.837514 1.088539 8.438494 8.062480 6.989227 6.600551 3.615189 7.410109 7.675542 6.862440 5.951145 6.301150 5.036003 6.049693 7.174047 7.530058 5.792383 9.663512 10.212940 10.651237 1.782707 0.000000 6.834425 4.034982 6.595844 8.617779 2.091503 5.024231 5.412261 6.752960 4.005423 4.651786 5.174146 5.041252 6.335554 7.670998 7.506619 2.715928 7.489497 5.041494 2.808072 6.430274 4.118943 4.453897 6.376353 9.856224 1.093493 8.690358 8.550472 7.398314 7.340422 2.346092 6.793177 7.179961 6.659118 4.637738 5.299424 3.747868 4.965020 6.985170 6.922631 5.349839 9.876363 10.206513 10.600590 1.791800 1.784130 0.000000 C19H21BrO5 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 0 0 0 0 388.10429999999974 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nBr0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7173,-2.3533,-.2164;-.6219,.9896,-1.2954;-2.8455,-.3765,-2.3111;-4.688,-1.3421,-.6331;1.2717,3.1773,.2257;-.0447,1.8279,2.4907;-1.3364,.5697,.9452;-2.3235,.0793,1.8334;1.2189,.8823,.7354;-.0779,1.1604,1.459;-1.5263,.4104,-.447;1.7359,-.4199,.6753;-2.6557,-.2282,-.953;-3.4368,-.5811,1.3148;-3.6165,-.7361,-.0619;1.8908,1.9634,.1348;-2.1959,.177,3.3336;2.942,-.5929,-.0239;3.0899,1.7533,-.5415;1.0267,-1.5835,1.3215;3.6125,.4645,-.6187;.041,.1419,-2.262;-3.3377,.8119,-2.9702;-5.7331,-1.8427,.2199;1.8576,4.298,-.4532;-4.1712,-.9788,2.0011;-2.9345,-.4654,3.8155;-1.2012,-.1217,3.6727;-2.3543,1.2014,3.6779;3.6172,2.5666,-1.0195;.5304,-2.1999,.5653;1.7369,-2.2232,1.8486;.2754,-1.2638,2.0412;4.54,.2984,-1.1514;.1503,-.8713,-1.8716;1.0255,.5823,-2.4173;-.5152,.1226,-3.1997;-4.3002,1.11,-2.5451;-3.4628,.549,-4.02;-2.6192,1.6299,-2.8758;-6.175,-1.0345,.8079;-5.354,-2.6262,.8808;-6.4796,-2.2594,-.4533;2.8476,4.528,-.05;1.1854,5.134,-.2684;1.9253,4.1102,-1.5283; 0.2505221 0.1193934 0.1080490 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= 702 RedAO= T EigKep= 1.07D-06 NBF= 702 NBsUse= 696 1.00D-06 EigRej= 6.53D-07 NBFU= 696 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= 718 713 716 717 718 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -3687.24718697101 -3687.24718697 1 3.679517946557e+03 -1.435678712065e+04 4.187728406347e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245644449 LenY= 4245112279 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.5504 349.21 0.0115 0.000 105 106 0.69063 -3687.11671097 2 Singlet-A 3.9077 317.28 0.0152 0.000 100 106 -0.12188 101 106 0.51163 102 106 0.19259 103 106 0.40308 3 Singlet-A 3.9316 315.35 0.1195 0.000 101 106 0.20602 103 106 -0.27781 104 106 0.59624 4 Singlet-A 4.1328 300.00 0.2085 0.000 101 106 -0.23392 102 106 -0.26443 103 106 0.47798 104 106 0.33503 105 106 -0.11106 5 Singlet-A 4.3819 282.95 0.0159 0.000 101 106 -0.29688 102 106 0.60579 103 106 0.10423 6 Singlet-A 4.7338 261.91 0.0448 0.000 102 110 0.15410 105 107 0.60957 105 108 -0.23967 7 Singlet-A 4.7793 259.42 0.0078 0.000 105 107 0.17263 105 108 0.44137 105 109 0.48563 8 Singlet-A 5.0479 245.62 0.0220 0.000 100 106 -0.12011 103 107 -0.31375 104 107 0.49535 104 108 -0.21285 104 109 0.18594 104 110 0.11410 9 Singlet-A 5.0942 243.38 0.0683 0.000 100 106 0.10052 103 107 0.38088 104 107 0.42099 104 108 0.19607 104 109 -0.12425 104 110 -0.10823 105 107 -0.11646 105 108 -0.18496 105 109 0.17603 10 Singlet-A 5.1305 241.66 0.0096 0.000 99 106 0.15159 100 106 0.60346 101 106 0.17516 103 107 -0.19565 PT57886.400S 2023-01-25T15:18:39.000 -482.82971 -62.48255 -56.30283 -56.29910 -56.29893 -19.16894 -19.16205 -19.15314 -19.14992 -19.12683 -10.28036 -10.25217 -10.24892 -10.24764 -10.23315 -10.22845 -10.21775 -10.21560 -10.21226 -10.21201 -10.20700 -10.20285 -10.19336 -10.18963 -10.18879 -10.18048 -10.17596 -10.16674 -10.16123 -8.69223 -6.52334 -6.51093 -6.51056 -2.63432 -2.63081 -2.63054 -2.62067 -2.62067 -1.08631 -1.07612 -1.07143 -1.05646 -1.04919 -0.88430 -0.86981 -0.81129 -0.79504 -0.78599 -0.77253 -0.75186 -0.71837 -0.71472 -0.70459 -0.69767 -0.69115 -0.67103 -0.64593 -0.61278 -0.59497 -0.58543 -0.56219 -0.53923 -0.53393 -0.52735 -0.51300 -0.50873 -0.49888 -0.48397 -0.48064 -0.47106 -0.46854 -0.45966 -0.45700 -0.45352 -0.44286 -0.43975 -0.43405 -0.43102 -0.42735 -0.42437 -0.42141 -0.40801 -0.39813 -0.39324 -0.38981 -0.38268 -0.37858 -0.37749 -0.37516 -0.36448 -0.36194 -0.35638 -0.34762 -0.34379 -0.34009 -0.32621 -0.30677 -0.29857 -0.29383 -0.28845 -0.26958 -0.25947 -0.24443 -0.23545 -0.22778 -0.06940 -0.02845 -0.01856 -0.01650 -0.01240 0.00195 0.01014 0.01551 0.01769 0.02218 0.02288 0.03085 0.03275 0.03687 0.03746 0.04085 0.04539 0.05134 0.05331 0.05426 0.06023 0.06262 0.06388 0.06670 0.07304 0.07609 0.07899 0.08063 0.08546 0.08780 0.09268 0.09477 0.09829 0.10055 0.10734 0.11073 0.11210 0.11853 0.11889 0.12462 0.12605 0.12786 0.12897 0.12969 0.13317 0.13557 0.14239 0.14462 0.14722 0.14870 0.15202 0.15352 0.15849 0.15941 0.16129 0.17058 0.17254 0.17388 0.17668 0.17860 0.18226 0.18308 0.18603 0.18890 0.19138 0.19539 0.20023 0.20363 0.20559 0.20724 0.21041 0.21245 0.21370 0.21801 0.21984 0.22184 0.22635 0.22750 0.23081 0.23217 0.23381 0.23796 0.23964 0.24124 0.24384 0.24655 0.25062 0.25112 0.25571 0.25901 0.26382 0.26480 0.26948 0.27050 0.27208 0.27431 0.27790 0.28091 0.28243 0.28302 0.28888 0.29453 0.29493 0.29732 0.30189 0.30382 0.30731 0.31045 0.31309 0.31510 0.32099 0.32184 0.32462 0.32912 0.33832 0.33959 0.34304 0.34915 0.35009 0.35601 0.35791 0.35909 0.36762 0.37348 0.37577 0.38118 0.38479 0.38609 0.38907 0.39452 0.40087 0.40499 0.41228 0.41684 0.42069 0.42473 0.42747 0.43528 0.43631 0.44051 0.44993 0.45299 0.45429 0.46529 0.47295 0.47828 0.47972 0.48579 0.49609 0.50032 0.50826 0.51370 0.51478 0.51763 0.52734 0.52843 0.53978 0.54468 0.54935 0.55663 0.56154 0.56606 0.56822 0.57796 0.58062 0.58214 0.58832 0.59409 0.59755 0.60896 0.61246 0.61362 0.62151 0.62891 0.63233 0.64172 0.64503 0.64859 0.64982 0.65586 0.65702 0.66296 0.66504 0.66864 0.67431 0.67557 0.68116 0.68582 0.69351 0.69653 0.70141 0.70562 0.70695 0.71336 0.71809 0.72088 0.72373 0.72539 0.73072 0.73606 0.73980 0.74200 0.74777 0.75376 0.76091 0.76525 0.76759 0.77192 0.77706 0.78483 0.79221 0.79680 0.80243 0.80824 0.81239 0.82349 0.83460 0.83801 0.84512 0.84950 0.85146 0.85774 0.87087 0.88355 0.89607 0.90627 0.91634 0.92811 0.93138 0.93435 0.94566 0.95145 0.96484 0.97011 0.97477 0.98001 0.99174 0.99747 1.00620 1.01743 1.02080 1.02519 1.03028 1.03188 1.03938 1.04640 1.05990 1.06247 1.06447 1.08020 1.08652 1.09208 1.09467 1.10159 1.11970 1.12248 1.12524 1.13262 1.14743 1.15304 1.15890 1.17150 1.19033 1.19686 1.19890 1.20824 1.21671 1.23681 1.24232 1.25254 1.25644 1.26521 1.28002 1.28259 1.29932 1.31411 1.31732 1.32783 1.33533 1.34666 1.36212 1.37598 1.38834 1.39174 1.40583 1.41203 1.41605 1.43103 1.43787 1.44350 1.44954 1.45113 1.46597 1.46817 1.47745 1.48563 1.49419 1.50526 1.51547 1.51783 1.52221 1.53554 1.54160 1.54952 1.55438 1.56033 1.56567 1.57007 1.57297 1.57972 1.58224 1.58544 1.59818 1.60137 1.60637 1.61265 1.62020 1.62145 1.62359 1.63697 1.64517 1.65334 1.66515 1.66945 1.67291 1.68101 1.68356 1.68814 1.69431 1.70017 1.71001 1.71264 1.71852 1.72815 1.73411 1.73796 1.74073 1.75232 1.77217 1.77421 1.78335 1.78921 1.79544 1.80564 1.81740 1.82378 1.83044 1.84178 1.84995 1.85538 1.85969 1.87341 1.88670 1.89288 1.90628 1.91240 1.92160 1.92661 1.93612 1.94273 1.95043 1.95755 1.96002 1.97482 1.98023 1.99739 2.00652 2.01117 2.03228 2.03670 2.04609 2.05376 2.07050 2.07862 2.08224 2.09148 2.10565 2.12244 2.13101 2.13840 2.15174 2.15309 2.16038 2.16586 2.17845 2.18568 2.19303 2.20419 2.20909 2.22031 2.22590 2.24775 2.25455 2.26104 2.28439 2.29800 2.29953 2.31636 2.32889 2.33804 2.34843 2.36269 2.37263 2.38716 2.40148 2.43125 2.43552 2.44594 2.46243 2.46694 2.48151 2.49065 2.49398 2.50036 2.50896 2.51907 2.53453 2.54176 2.55514 2.56041 2.56813 2.57134 2.57392 2.57969 2.58240 2.59147 2.59769 2.60438 2.61917 2.62234 2.62943 2.64300 2.65293 2.65931 2.66364 2.68261 2.70223 2.71171 2.71405 2.72812 2.72867 2.74111 2.76121 2.76983 2.77412 2.78628 2.79647 2.80205 2.82020 2.82783 2.83656 2.84215 2.84833 2.85155 2.86189 2.86971 2.87761 2.88937 2.91424 2.92123 2.94537 2.94902 2.97287 2.99945 3.01510 3.02317 3.03011 3.04023 3.04437 3.05473 3.05935 3.06482 3.07570 3.09032 3.10453 3.11854 3.12770 3.13633 3.14825 3.15009 3.16644 3.18161 3.18977 3.20967 3.21725 3.22652 3.23382 3.24639 3.25561 3.26398 3.31087 3.32047 3.32367 3.35793 3.36946 3.38268 3.41967 3.42904 3.44374 3.47809 3.49741 3.53198 3.57976 3.59947 3.62081 3.67652 3.73806 3.76834 3.78801 3.78944 3.79424 3.80437 3.81539 3.82287 3.83489 3.83788 3.84375 3.84560 3.86272 3.87865 3.88804 3.93285 4.00071 4.01845 4.04149 4.08170 4.10825 4.12999 4.14572 4.16608 4.19022 4.22414 4.23122 4.24253 4.24911 4.31009 4.34263 4.35534 4.40628 4.41284 4.59898 4.86094 4.87637 5.02394 5.07053 5.14397 5.18002 5.25111 5.28716 5.36878 5.42884 5.44611 5.47716 5.65350 5.74840 5.79717 5.82493 5.84390 6.79174 7.58994 7.70808 7.78865 23.55461 23.61798 23.84934 23.90158 23.91192 23.92047 23.92549 23.93155 23.93426 23.94177 23.96789 23.98165 24.00497 24.03031 24.04753 24.05896 24.10139 24.14704 24.16606 48.04330 49.92957 49.97485 49.98729 50.01137 50.02098 289.78828 289.90829 290.00877 1020.85973 1-A. Mulliken charges: 1 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 Br O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.126749 -0.044151 -0.204496 -0.257106 -0.174287 -0.296487 0.838012 0.554806 0.047807 -0.111138 0.398573 0.233034 -0.834322 -0.056178 -0.649018 -0.148124 -0.412155 -0.086393 -0.458047 -0.664665 -0.254093 -0.285212 -0.278621 -0.258505 -0.248082 0.169607 0.161612 0.166845 0.191445 0.180291 0.207227 0.178995 0.172085 0.181702 0.183810 0.183332 0.182744 0.166104 0.178252 0.183573 0.184144 0.181574 0.184743 0.176626 0.183106 0.177781 -0.00000 -3.2644 -0.4059 -3.1884 4.5812 -129.8029 -153.8289 -160.1115 17.6449 -15.9523 -22.8170 18.1116 -5.9144 -12.1971 17.6449 -15.9523 -22.8170 -88.9336 -7.3629 -61.0558 46.8167 -12.2773 10.7719 3.3239 -32.6008 -37.6151 13.6997 -6745.5234 -2509.0127 -2222.1433 233.1809 -259.0326 -15.2277 -94.8892 17.5684 -106.3504 -1592.9737 -1605.9984 -913.9480 -149.9338 -54.6626 -107.1658 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-325 APULGAR 2023-01-25T00:00:00.000 0 Electronic spectrum metrafenone CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3687.247187 RMSD=5.109e-09 PG=C01 [X(C19H21Br1O5)] 0 3.8163581008 -1.035001882 1.4355607902 0 -0.9267231488 -0.6211521782 -1.4798185509 0 -2.9323480783 -2.3574600536 -0.5824313759 0 -4.6434910389 -1.5443142067 1.3027023639 0 0.6345250708 1.9377190869 -2.7836850672 0 -0.5092703365 3.103952054 -0.3310231737 0 -1.6008576354 1.0392646834 0.0998969977 0 -2.5211466648 1.479249955 1.0814173012 0 0.8899235807 1.216751841 -0.5600627049 0 -0.4401832069 1.8776061066 -0.283335776 0 -1.7525871646 -0.2537373809 -0.4521384571 0 1.5804026617 0.5500941332 0.462382029 0 -2.7789397771 -1.0992460608 -0.0384460934 0 -3.5284118421 0.6130850222 1.5054222415 0 -3.6707356717 -0.6636264162 0.956539421 0 1.4143143157 1.2970336905 -1.8637207173 0 -2.4238766834 2.8292440234 1.7479305087 0 2.8060847997 -0.0440117928 0.1186248887 0 2.6380193701 0.7034429777 -2.1634202672 0 1.0298262944 0.4646126968 1.8638631929 0 3.3323555907 0.0291478963 -1.1617086653 0 -0.1442538459 -1.8276374672 -1.323267097 0 -3.5751070846 -2.3649248108 -1.8769995743 0 -5.6193847761 -1.1443809341 2.2815010026 0 1.0691298987 1.9637485153 -4.1514145837 0 -4.2088385969 0.9457873123 2.2766805038 0 -3.0729683082 2.8624902175 2.624326555 0 -1.4014009849 3.048750655 2.064045778 0 -2.7242002834 3.6288564478 1.0671193154 0 3.0543981857 0.7429420627 -3.1599101153 0 0.6302040641 -0.535358018 2.0601401191 0 1.8150288207 0.6518187321 2.5985177955 0 0.2343581921 1.1858738639 2.0418580299 0 4.2793451034 -0.4400030129 -1.3953181185 0 0.0981754863 -1.9931854828 -0.2722699618 0 0.7725319372 -1.6622374912 -1.8884880431 0 -0.6827201079 -2.6878343216 -1.722128641 0 -4.573701624 -1.924594017 -1.8068976862 0 -3.6520858163 -3.4103752546 -2.1734826878 0 -2.9760006743 -1.8154130367 -2.607346143 0 -6.1736947591 -0.2662631048 1.9409870422 0 -5.1439942667 -0.9403894566 3.2441523876 0 -6.2949832353 -1.992083093 2.3777966439 0 2.0142149543 2.5041955789 -4.2531891816 0 0.2872117644 2.4908893696 -4.6951463443 0 1.1732122343 0.9494517259 -4.5465035318 Gaussian 16 25-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H21BrO5)] 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 0 0 0 0 388.10429999999974 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nBr0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8164,-1.035,1.4356;-.9267,-.6212,-1.4798;-2.9323,-2.3575,-.5824;-4.6435,-1.5443,1.3027;.6345,1.9377,-2.7837;-.5093,3.104,-.331;-1.6009,1.0393,.0999;-2.5211,1.4792,1.0814;.8899,1.2168,-.5601;-.4402,1.8776,-.2833;-1.7526,-.2537,-.4521;1.5804,.5501,.4624;-2.7789,-1.0992,-.0384;-3.5284,.6131,1.5054;-3.6707,-.6636,.9565;1.4143,1.297,-1.8637;-2.4239,2.8292,1.7479;2.8061,-.044,.1186;2.638,.7034,-2.1634;1.0298,.4646,1.8639;3.3324,.0291,-1.1617;-.1443,-1.8276,-1.3233;-3.5751,-2.3649,-1.877;-5.6194,-1.1444,2.2815;1.0691,1.9637,-4.1514;-4.2088,.9458,2.2767;-3.073,2.8625,2.6243;-1.4014,3.0488,2.064;-2.7242,3.6289,1.0671;3.0544,.7429,-3.1599;.6302,-.5354,2.0601;1.815,.6518,2.5985;.2344,1.1859,2.0419;4.2793,-.44,-1.3953;.0982,-1.9932,-.2723;.7725,-1.6622,-1.8885;-.6827,-2.6878,-1.7221;-4.5737,-1.9246,-1.8069;-3.6521,-3.4104,-2.1735;-2.976,-1.8154,-2.6073;-6.1737,-.2663,1.941;-5.144,-.9404,3.2442;-6.295,-1.9921,2.3778;2.0142,2.5042,-4.2532;.2872,2.4909,-4.6951;1.1732,.9495,-4.5465; oldchk=/home/apulgar/almacen/pesticidas/B/metrafenone/gaussian/water/CONF16/opt #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 metrafenone CONF16 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 43 44 45 46 79 16 16 16 16 16 12 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 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 0 0 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 1 1 1 1 1 1 24.5000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 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 1342 A 1190 A 1190 1739 1342 105 105 2802.3358122145 46 46 46 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 -0.0586973301 PCM SMD-Coulomb. 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;2;3;4;5;6;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nBr0O0O0O0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.7173,-2.3533,-.2164;-.6219,.9896,-1.2954;-2.8455,-.3765,-2.3111;-4.688,-1.3421,-.6331;1.2717,3.1773,.2257;-.0447,1.8279,2.4907;-1.3364,.5697,.9452;-2.3235,.0793,1.8334;1.2189,.8823,.7354;-.0779,1.1604,1.459;-1.5263,.4104,-.447;1.7359,-.4199,.6753;-2.6557,-.2282,-.953;-3.4368,-.5811,1.3148;-3.6165,-.7361,-.0619;1.8908,1.9634,.1348;-2.1959,.177,3.3336;2.942,-.5929,-.0239;3.0899,1.7533,-.5415;1.0267,-1.5835,1.3215;3.6125,.4645,-.6187;.041,.1419,-2.262;-3.3377,.8119,-2.9702;-5.7331,-1.8427,.2199;1.8576,4.298,-.4532;-4.1712,-.9788,2.0011;-2.9345,-.4654,3.8155;-1.2012,-.1217,3.6727;-2.3543,1.2014,3.6779;3.6172,2.5666,-1.0195;.5304,-2.1999,.5653;1.7369,-2.2232,1.8486;.2754,-1.2638,2.0412;4.54,.2984,-1.1514;.1503,-.8713,-1.8716;1.0255,.5823,-2.4173;-.5152,.1226,-3.1997;-4.3002,1.11,-2.5451;-3.4628,.549,-4.02;-2.6192,1.6299,-2.8758;-6.175,-1.0345,.8079;-5.354,-2.6262,.8808;-6.4796,-2.2594,-.4533;2.8476,4.528,-.05;1.1854,5.134,-.2684;1.9253,4.1102,-1.5283; 0.2505221 0.1193934 0.1080490 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= 1190 RedAO= T EigKep= 1.09D-06 NBF= 1190 NBsUse= 1180 1.00D-06 EigRej= 9.82D-07 NBFU= 1180 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= 1311 1311 1311 1311 1311 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -3687.25302486539 -3687.32727192847 -0.074247063087 -3687.32734443867 -0.000072510195 -3687.32759832009 -0.000253881425 -3687.32764554307 -0.000047222974 -3687.32765008272 -0.000004539654 -3687.32765050232 -0.000000419602 -3687.32765054695 -0.000000044626 -3687.32765055199 -0.000000005042 -3687.32765055180 0.000000000189 -3687.32765055186 -0.000000000055 -3687.32765055192 -0.000000000065 -3687.32765055 12 3.679207167591e+03 -1.435687750916e+04 4.188049110239e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243086429 LenY= 4241284123 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. PT61057.700S 2023-01-25T16:01:09.000 -482.82725 -62.48023 -56.30032 -56.29675 -56.29659 -19.16814 -19.16143 -19.15232 -19.14909 -19.12512 -10.27716 -10.24934 -10.24604 -10.24522 -10.23025 -10.22640 -10.21556 -10.21348 -10.21018 -10.20996 -10.20504 -10.20078 -10.19122 -10.18750 -10.18626 -10.17836 -10.17361 -10.16509 -10.15960 -8.69125 -6.52130 -6.51048 -6.51004 -2.63248 -2.62942 -2.62910 -2.62040 -2.62040 -1.08290 -1.07285 -1.06806 -1.05237 -1.04583 -0.88160 -0.86692 -0.80883 -0.79274 -0.78359 -0.76995 -0.74972 -0.71606 -0.71275 -0.70267 -0.69586 -0.68926 -0.66920 -0.64391 -0.61069 -0.59293 -0.58361 -0.56005 -0.53707 -0.53174 -0.52539 -0.51090 -0.50671 -0.49666 -0.48302 -0.47852 -0.47026 -0.46767 -0.45789 -0.45563 -0.45171 -0.44156 -0.43875 -0.43262 -0.42963 -0.42611 -0.42335 -0.42037 -0.40630 -0.39652 -0.39172 -0.38840 -0.38172 -0.37768 -0.37627 -0.37366 -0.36287 -0.36064 -0.35562 -0.34701 -0.34287 -0.33889 -0.32545 -0.30595 -0.29843 -0.29332 -0.28762 -0.26831 -0.25874 -0.24333 -0.23438 -0.22701 -0.06801 -0.02817 -0.01788 -0.01553 -0.01213 0.00117 0.00938 0.01458 0.01681 0.02157 0.02268 0.03014 0.03231 0.03563 0.03684 0.03987 0.04438 0.04998 0.05275 0.05304 0.05946 0.06142 0.06242 0.06586 0.07157 0.07489 0.07740 0.07870 0.08390 0.08592 0.09033 0.09341 0.09613 0.09862 0.10542 0.10869 0.11030 0.11622 0.11674 0.12305 0.12456 0.12581 0.12706 0.12917 0.13103 0.13321 0.14068 0.14256 0.14483 0.14673 0.15130 0.15230 0.15580 0.15719 0.15812 0.16607 0.16886 0.17022 0.17298 0.17488 0.17771 0.17893 0.18307 0.18513 0.18858 0.19073 0.19373 0.19627 0.20036 0.20162 0.20497 0.20603 0.20956 0.21154 0.21314 0.21535 0.22074 0.22196 0.22451 0.22586 0.22861 0.23116 0.23482 0.23532 0.23719 0.24221 0.24400 0.24579 0.24945 0.25105 0.25382 0.25611 0.26069 0.26237 0.26549 0.26588 0.26716 0.27069 0.27214 0.27798 0.27997 0.28233 0.28426 0.28673 0.28900 0.29233 0.29398 0.29723 0.29900 0.30218 0.30528 0.30752 0.31378 0.31436 0.32150 0.32348 0.32657 0.32941 0.33190 0.33350 0.33757 0.34105 0.34202 0.34553 0.34770 0.35048 0.35370 0.35714 0.35995 0.36199 0.36415 0.37248 0.37430 0.37496 0.37815 0.38129 0.38470 0.38803 0.39100 0.39272 0.39482 0.40369 0.40643 0.40952 0.41428 0.41691 0.42266 0.42522 0.42774 0.43084 0.43442 0.43711 0.44050 0.44322 0.44447 0.44705 0.45389 0.45546 0.46759 0.46909 0.47017 0.47353 0.47738 0.48105 0.48415 0.48698 0.48999 0.49637 0.49994 0.50221 0.50656 0.51032 0.51584 0.51895 0.52067 0.52281 0.52528 0.52689 0.52841 0.53241 0.53480 0.53680 0.54658 0.55176 0.55485 0.55803 0.55844 0.56147 0.56617 0.56867 0.57345 0.57904 0.58413 0.58477 0.58918 0.59080 0.59745 0.60042 0.60148 0.60793 0.61079 0.61228 0.61554 0.61879 0.62444 0.62874 0.63125 0.63381 0.64077 0.64150 0.64803 0.65331 0.65715 0.65885 0.66381 0.66470 0.66624 0.67284 0.67838 0.68097 0.68521 0.68835 0.69204 0.69386 0.69773 0.70014 0.70203 0.70589 0.70949 0.71501 0.71965 0.72077 0.72492 0.72651 0.73310 0.73364 0.73599 0.74578 0.74710 0.75139 0.75895 0.76057 0.76203 0.76303 0.77194 0.77717 0.78520 0.78655 0.78928 0.79852 0.80366 0.81030 0.81118 0.81690 0.82433 0.83041 0.83283 0.83501 0.83625 0.84070 0.84426 0.84988 0.85531 0.86037 0.86700 0.86882 0.87075 0.87887 0.88444 0.88783 0.89372 0.89780 0.90482 0.90915 0.91149 0.91599 0.92057 0.93131 0.93373 0.94025 0.94816 0.95249 0.95350 0.95857 0.96337 0.96521 0.97373 0.97754 0.98346 0.99193 0.99346 0.99812 1.00139 1.00263 1.00728 1.01046 1.01985 1.02224 1.02544 1.03361 1.03802 1.04027 1.04484 1.05057 1.05769 1.06262 1.06470 1.07329 1.08029 1.08477 1.08760 1.09260 1.09688 1.09844 1.10259 1.10522 1.10845 1.11347 1.11909 1.12573 1.12619 1.13398 1.13506 1.14014 1.14371 1.14705 1.14889 1.15441 1.16138 1.16316 1.16685 1.16774 1.17077 1.17532 1.18390 1.18981 1.19259 1.19944 1.20045 1.20164 1.20761 1.21355 1.21583 1.21898 1.22478 1.22939 1.23038 1.23309 1.23846 1.24232 1.24812 1.24959 1.25246 1.25921 1.26586 1.26883 1.27108 1.27612 1.28084 1.28546 1.29761 1.30024 1.30310 1.30511 1.30850 1.31392 1.32329 1.32604 1.32843 1.33221 1.33775 1.33852 1.34061 1.34453 1.34971 1.35347 1.35936 1.36163 1.36798 1.37168 1.37324 1.37492 1.38219 1.38497 1.39550 1.39639 1.40612 1.40782 1.41176 1.41526 1.41746 1.42441 1.43037 1.43576 1.43957 1.44655 1.44885 1.45173 1.45648 1.46102 1.46614 1.46809 1.47340 1.48006 1.48325 1.49687 1.49942 1.50518 1.50899 1.51007 1.51666 1.52337 1.52501 1.52874 1.53363 1.53740 1.54464 1.54996 1.55948 1.56267 1.56961 1.57593 1.57649 1.57906 1.58411 1.59038 1.59878 1.60178 1.60529 1.60690 1.61444 1.62429 1.63150 1.63742 1.64498 1.65530 1.65766 1.66540 1.67050 1.67910 1.68434 1.69107 1.69628 1.70411 1.70861 1.71531 1.72261 1.72594 1.72985 1.73318 1.74163 1.74699 1.76333 1.77121 1.77521 1.78352 1.78991 1.80029 1.80996 1.81301 1.81582 1.82135 1.82903 1.84356 1.85081 1.85480 1.87315 1.87854 1.88370 1.89812 1.90421 1.91130 1.92980 1.93316 1.94195 1.95094 1.95636 1.96640 1.97040 1.97795 1.98195 1.98854 1.99605 2.00233 2.01271 2.02646 2.02755 2.02854 2.03243 2.03810 2.05235 2.05527 2.05792 2.06401 2.07558 2.08242 2.08845 2.09228 2.09560 2.10636 2.10999 2.11748 2.12558 2.12935 2.13315 2.13833 2.14562 2.14900 2.16087 2.16512 2.16868 2.17972 2.18483 2.19203 2.19708 2.20420 2.20730 2.22320 2.22770 2.23932 2.24713 2.25049 2.26340 2.27813 2.28064 2.29057 2.30592 2.31455 2.32465 2.33482 2.34017 2.35416 2.37156 2.38875 2.39117 2.39633 2.40135 2.41181 2.42647 2.43641 2.45461 2.45810 2.47278 2.48612 2.48937 2.50863 2.52139 2.53221 2.54346 2.54580 2.56973 2.57919 2.58665 2.59608 2.61285 2.62527 2.64906 2.68030 2.68869 2.70048 2.71630 2.73048 2.74103 2.75130 2.76062 2.77006 2.77948 2.78404 2.79315 2.80049 2.80507 2.81178 2.82206 2.82899 2.83797 2.85175 2.85772 2.86377 2.86954 2.87650 2.88191 2.88720 2.89768 2.89874 2.90904 2.91120 2.91762 2.91842 2.92190 2.93282 2.94206 2.94448 2.95182 2.95352 2.96288 2.96605 2.96853 2.97309 2.98100 2.99178 2.99566 3.00245 3.00676 3.01337 3.02026 3.02649 3.02833 3.03120 3.03763 3.04515 3.05038 3.05968 3.06162 3.07029 3.07688 3.08629 3.09248 3.09625 3.11317 3.11601 3.11783 3.12509 3.12839 3.13882 3.14492 3.15945 3.16313 3.17294 3.18977 3.19331 3.20388 3.21065 3.21695 3.21880 3.22296 3.23342 3.23924 3.24326 3.24951 3.25320 3.26844 3.27856 3.28205 3.28317 3.29050 3.30317 3.31182 3.31593 3.31791 3.33030 3.33323 3.33944 3.34273 3.35129 3.35133 3.36479 3.36667 3.37352 3.38131 3.38379 3.39188 3.39916 3.40837 3.41321 3.41716 3.42269 3.42383 3.43043 3.43969 3.44375 3.45438 3.46346 3.46598 3.47308 3.48060 3.48893 3.49509 3.50139 3.50653 3.50959 3.52376 3.52626 3.53358 3.54170 3.54407 3.56079 3.56835 3.57475 3.57871 3.58459 3.59102 3.59487 3.61007 3.61754 3.62313 3.62616 3.63037 3.63563 3.64763 3.64913 3.66117 3.66711 3.68075 3.68306 3.68852 3.70552 3.71292 3.71672 3.72399 3.73514 3.74462 3.75523 3.77098 3.77782 3.79593 3.79638 3.80709 3.81295 3.82255 3.83506 3.83865 3.84522 3.86341 3.86951 3.87848 3.88993 3.89723 3.90094 3.90779 3.91992 3.94060 3.94870 3.95540 3.96089 3.96758 3.97482 3.98069 3.99840 4.01275 4.02210 4.02818 4.03994 4.04744 4.06324 4.06907 4.08191 4.09353 4.10546 4.12196 4.12866 4.14772 4.15912 4.18889 4.20053 4.21970 4.22889 4.23904 4.24301 4.25779 4.27243 4.27965 4.28785 4.29045 4.30148 4.30454 4.31027 4.31543 4.31867 4.32031 4.32655 4.33311 4.33390 4.34317 4.34519 4.35853 4.36609 4.37288 4.38010 4.38746 4.39189 4.39653 4.40107 4.41281 4.41605 4.42435 4.43108 4.43378 4.43447 4.43959 4.45319 4.45414 4.46474 4.47134 4.47880 4.48426 4.49421 4.49959 4.50152 4.50792 4.50859 4.52016 4.53800 4.54729 4.55760 4.56054 4.56534 4.57692 4.58424 4.59536 4.59847 4.60689 4.61637 4.62638 4.62864 4.64567 4.66451 4.66939 4.68018 4.69040 4.70416 4.73010 4.73950 4.74939 4.76892 4.77727 4.80351 4.81699 4.83969 4.86088 4.89979 4.90885 4.93461 5.05958 5.07241 5.10517 5.11879 5.13275 5.13948 5.15273 5.16758 5.17598 5.19093 5.19741 5.23540 5.24883 5.28793 5.29525 5.29858 5.31398 5.34772 5.36108 5.36693 5.40334 5.42396 5.44553 5.46938 5.48640 5.49453 5.51741 5.53894 5.55673 5.56825 5.58657 5.61904 5.62823 5.65317 5.66174 5.67434 5.68878 5.69031 5.71182 5.71679 5.72430 5.74059 5.74340 5.79177 5.80127 5.81538 5.81883 5.83619 5.84337 5.84777 5.85378 5.86187 5.86925 5.87699 5.88450 5.88789 5.90757 5.92565 5.93549 5.93826 5.94325 5.95591 5.97694 5.99432 6.01539 6.07756 6.10023 6.11490 6.21383 6.28759 6.35362 6.40420 6.41544 6.46666 6.48897 6.52054 6.53687 6.58038 6.62336 6.64015 6.77024 6.79848 6.84524 6.89794 6.96604 7.01592 7.12811 7.16266 7.16702 7.17625 7.19558 7.21495 7.24395 7.25691 7.26168 7.26783 7.29128 7.29670 7.30592 7.32834 7.32980 7.34331 7.34723 7.35838 7.36641 7.36990 7.37221 7.37930 7.38522 7.39506 7.41408 7.42946 7.44258 7.44640 7.46063 7.47517 7.48980 7.50413 7.51325 7.53165 7.54061 7.56552 7.56856 7.57501 7.62090 7.62842 7.63797 7.65383 7.66633 7.67903 7.69599 7.70252 7.71474 7.72471 7.73549 7.76403 7.78119 7.81939 7.83255 7.86949 7.87929 7.89132 7.93621 7.94257 7.95192 7.95524 7.96279 7.97382 7.98770 7.99423 8.00437 8.00690 8.03028 8.03824 8.06234 8.07995 8.08616 8.10422 8.10500 8.12067 8.12478 8.16538 8.18071 8.19178 8.21524 8.24357 8.27559 8.30735 8.32065 8.33508 8.34836 8.36245 8.37157 8.43297 8.46491 8.47655 8.52028 8.59065 8.59891 8.68109 8.74058 8.79257 8.80036 8.81462 8.98970 9.00715 9.06533 9.37653 9.39128 14.43090 14.44212 14.46404 14.47282 14.49458 14.50197 14.52862 14.53314 14.55038 14.55507 14.56591 14.60760 14.62749 14.67615 14.69195 14.81823 14.89554 14.98190 15.00375 15.01944 15.05177 15.10343 15.11466 15.12888 15.18605 24.13895 24.21683 24.30796 24.32210 24.33524 24.35681 24.46093 24.47120 24.92515 24.93435 24.95767 24.96993 25.07003 25.30761 25.35569 25.37712 25.39209 25.72663 25.76243 48.24978 50.23082 50.27925 50.28949 50.33571 50.46735 289.85452 290.04513 290.423951021 .11493 1-A. Mulliken charges: 1 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 Br O O O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.202044 -0.467969 -0.605797 -0.768667 -0.703464 -0.805407 0.637815 0.701600 0.044405 0.291368 -0.109816 0.582624 0.433368 -0.814647 0.476525 0.201902 -0.463781 -0.182215 -0.272358 -0.587201 -0.198965 -0.203699 -0.254759 -0.157703 -0.185864 0.151228 0.150941 0.181346 0.182510 0.160174 0.179495 0.174658 0.213640 0.160252 0.172585 0.174269 0.166875 0.160353 0.162544 0.191929 0.180524 0.177138 0.158716 0.171562 0.159650 0.184360 -0.00000 -3.3533 -0.3558 -3.2732 4.6994 -130.4329 -153.7239 -160.0342 17.6957 -14.8997 -22.1341 17.6308 -5.6603 -11.9706 17.6957 -14.8997 -22.1341 -87.8944 -6.8535 -61.3582 44.2210 -12.0765 9.1114 4.0587 -33.1268 -36.9245 12.3344 -6765.6692 -2518.1047 -2227.5043 230.5220 -239.4460 -15.1687 -89.7276 21.3734 -102.2160 -1602.3435 -1606.0486 -912.3851 -141.7142 -50.5911 -104.5843 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-CIBELES2-325 APULGAR 2023-01-25T00:00:00.000 0 Single Point metrafenone CONF16 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-3687.3276506 RMSD=2.933e-09 Dipole=-1.2741902,-1.2821069,-0.3887057 Quadrupole=9.4111613,-22.2889841,12.8778228,0.3957813,-17.4229219,4.6536304 PG=C01 [X(C19H21Br1O5)] 0 3.8163581008 -1.035001882 1.4355607902 0 -0.9267231488 -0.6211521782 -1.4798185509 0 -2.9323480783 -2.3574600536 -0.5824313759 0 -4.6434910389 -1.5443142067 1.3027023639 0 0.6345250708 1.9377190869 -2.7836850672 0 -0.5092703365 3.103952054 -0.3310231737 0 -1.6008576354 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