Gaussian 16 GINC-CIBELES2-097 LAMSABHI Optimization 6Agua-solo CONF46 gas EM64L-G16RevC.01 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 18 18 30 30 204 (5D, 7F) 6-311+G(d,p) 48 48 C1[X(H12O6)] C1[X(H12O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 95.9964 0 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.214,1.4465,.0587;-1.9779,.7724,.7437;-2.9888,1.1011,-.3868;1.0794,.9803,-1.2091;.3425,-2.4552,-1.3188;.0054,2.9325,-1.349;-1.5855,-.4268,1.8174;-1.7245,-.2197,2.7423;.96,-1.1617,1.5944;1.4396,-.4016,1.2491;-.6455,-.7291,1.7467;1.023,-1.7995,.8569;1.2022,-2.3257,-.9153;1.4563,-1.4087,-1.1349;1.8126,.3551,-.9843;2.5873,.6653,-1.4546;-.1825,2.012,-1.5389;-.9622,1.7856,-.9718; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212876/Gau-28711.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212876/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF46 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ opt freq 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=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 6Agua-solo CONF46 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (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 1 1 1 2 4 4 5 6 7 7 9 9 9 12 13 14 15 17 2 3 18 7 15 17 13 17 8 11 10 11 12 13 14 15 16 18 0.9896 0.9582 1.6564 1.6568 0.9895 1.6631 0.9584 0.9584 0.958 0.9899 0.9628 1.6697 0.9771 1.8573 0.9766 1.8057 0.9579 0.9904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 2 2 8 10 10 11 9 5 5 12 13 4 4 14 4 4 6 1 1 1 7 7 7 9 9 9 12 13 13 13 14 15 15 15 17 17 17 3 18 18 8 11 11 11 12 12 13 12 14 14 15 14 16 16 6 18 18 105.6173 112.9426 113.3094 115.774 113.5559 105.8305 107.8864 102.2628 107.4555 155.7025 110.6993 105.4036 88.4884 161.7665 116.8715 106.4396 115.7854 114.0674 110.0004 105.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A21 A22 A23 A24 A25 A26 A27 A28 1 15 7 1 1 15 7 1 2 4 11 18 2 4 11 18 7 17 9 17 7 17 9 17 4 7 6 5 4 7 6 5 -1 -1 -1 -1 -2 -2 -2 -2 178.8385 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 177.9578 177.1777 180.9964 183.3941 179.7553 179.1016 183.5027 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 3 18 18 2 2 3 3 2 2 8 8 14 14 16 16 10 11 9 9 5 12 13 13 1 1 1 1 1 1 1 1 7 7 7 7 15 15 15 15 9 9 12 12 13 13 14 14 7 7 7 7 17 17 17 17 9 9 9 9 17 17 17 17 12 12 13 13 14 14 15 15 8 11 8 11 4 6 4 6 10 12 10 12 6 18 6 18 13 13 5 14 15 15 4 16 -110.1664 126.3227 126.8018 3.2909 6.9434 -115.0418 -113.668 124.3468 26.748 -82.5052 -100.4755 150.2712 173.0282 55.6316 -55.0998 -172.4963 -26.3979 87.044 -93.8737 12.0331 107.7397 -3.3291 -94.5973 138.7378 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 210 A 204 A 312 210 284.9058251024 18 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=141 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= 204 RedAO= T EigKep= 5.76D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 27 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00083 0.00136 0.00331 0.00380 0.00541 0.00883 0.01159 0.01490 0.01681 0.01818 0.01968 0.02184 0.02361 0.02742 0.03076 0.03245 0.03545 0.03974 0.05069 0.05533 0.06701 0.07423 0.07919 0.08087 0.08666 0.09838 0.10607 0.11370 0.12892 0.13957 0.14404 0.15162 0.15859 0.17023 0.22057 0.46768 0.48222 0.48472 0.49494 0.50989 0.51650 0.54144 0.55436 0.55822 0.55904 0.56037 0.56844 -3.84676044e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.86795 1.81657 3.21388 3.21525 1.87031 3.21878 1.81590 1.81632 1.81589 1.87145 1.83655 3.21036 1.83802 3.76747 1.84172 3.57341 1.81694 1.86924 1.85022 1.98368 2.08072 2.14971 1.95352 1.86002 1.92529 1.77822 1.98184 2.48539 2.27253 1.85801 1.55966 2.71375 2.05063 1.86649 2.09913 2.14213 1.97210 1.84873 3.05957 3.03055 3.04143 3.13415 3.20105 3.19572 3.15432 3.19448 -1.95191 2.08115 2.04786 -0.20226 0.23403 -2.13900 -1.96750 1.94266 0.46325 -1.49934 -1.91504 2.40556 -2.93323 1.11241 -0.47990 -2.71745 -0.14686 1.92309 -1.99333 -0.05263 2.49468 0.18986 -1.92898 2.03004 -0.00002 -0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -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 0.00001 -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 -0.00000 0.00001 -0.00001 -0.00003 -0.00012 -0.00004 0.00034 -0.00000 -0.00001 -0.00000 -0.00002 0.00002 0.00009 0.00002 -0.00006 0.00001 -0.00022 -0.00000 -0.00001 -0.00002 0.00002 0.00017 0.00014 -0.00006 -0.00002 -0.00004 -0.00003 0.00008 -0.00013 0.00025 0.00001 0.00012 -0.00005 0.00009 0.00001 -0.00007 -0.00002 -0.00013 0.00003 0.00016 -0.00003 0.00008 0.00006 0.00001 0.00005 -0.00015 0.00002 0.00065 0.00057 0.00039 0.00031 -0.00040 -0.00027 -0.00059 -0.00045 -0.00028 -0.00029 -0.00038 -0.00039 0.00008 0.00021 0.00008 0.00021 -0.00024 -0.00028 -0.00015 0.00004 0.00073 0.00041 -0.00053 -0.00058 -0.00003 -0.00000 0.00023 0.00027 0.00002 -0.00019 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00002 -0.00010 0.00000 0.00015 -0.00000 -0.00003 -0.00001 0.00001 0.00006 0.00014 -0.00007 -0.00001 -0.00005 -0.00004 0.00006 0.00018 -0.00024 -0.00002 -0.00007 -0.00004 -0.00006 -0.00000 0.00004 -0.00007 -0.00015 0.00002 0.00004 0.00004 0.00000 0.00007 0.00006 0.00005 -0.00003 0.00004 0.00010 0.00002 0.00003 -0.00005 0.00001 0.00024 -0.00007 0.00017 0.00012 0.00016 -0.00001 0.00003 -0.00012 0.00008 -0.00015 0.00005 -0.00016 -0.00021 0.00029 0.00013 -0.00026 0.00003 -0.00025 -0.00023 -0.00003 -0.00001 0.00020 0.00015 -0.00002 0.00015 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00006 0.00003 -0.00016 0.00001 -0.00007 -0.00000 -0.00004 -0.00003 0.00004 0.00023 0.00028 -0.00012 -0.00003 -0.00009 -0.00007 0.00014 0.00005 0.00000 -0.00001 0.00005 -0.00008 0.00003 0.00001 -0.00003 -0.00009 -0.00029 0.00005 0.00020 0.00001 0.00008 0.00012 0.00006 0.00010 -0.00017 0.00006 0.00075 0.00059 0.00042 0.00026 -0.00040 -0.00003 -0.00065 -0.00029 -0.00016 -0.00013 -0.00039 -0.00036 -0.00004 0.00029 -0.00007 0.00026 -0.00040 -0.00049 0.00014 0.00017 0.00046 0.00044 -0.00078 -0.00080 1.86792 1.81656 3.21408 3.21540 1.87028 3.21892 1.81590 1.81631 1.81588 1.87144 1.83658 3.21042 1.83806 3.76732 1.84173 3.57335 1.81694 1.86920 1.85019 1.98372 2.08094 2.15000 1.95340 1.85999 1.92521 1.77814 1.98198 2.48544 2.27253 1.85800 1.55971 2.71367 2.05065 1.86650 2.09910 2.14204 1.97182 1.84877 3.05977 3.03057 3.04151 3.13428 3.20112 3.19582 3.15415 3.19454 -1.95116 2.08174 2.04829 -0.20200 0.23364 -2.13903 -1.96815 1.94237 0.46309 -1.49947 -1.91543 2.40520 -2.93327 1.11270 -0.47997 -2.71719 -0.14726 1.92260 -1.99319 -0.05246 2.49515 0.19030 -1.92976 2.02924 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000006 0.000949 0.000292 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.843452e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 4 5 6 7 7 9 9 9 12 13 14 15 17 2 3 18 7 15 17 13 17 8 11 10 11 12 13 14 15 16 18 0.9885 0.9613 1.7007 1.7014 0.9897 1.7033 0.9609 0.9612 0.9609 0.9903 0.9719 1.6988 0.9726 1.9937 0.9746 1.891 0.9615 0.9892 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 2 2 8 10 10 11 9 5 5 12 13 4 4 14 4 4 6 1 1 1 7 7 7 9 9 9 12 13 13 13 14 15 15 15 17 17 17 3 18 18 8 11 11 11 12 12 13 12 14 14 15 14 16 16 6 18 18 106.0099 113.6567 119.2163 123.1696 111.9284 106.5715 110.3113 101.8843 113.5511 142.4022 130.2062 106.456 89.362 155.4863 117.4922 106.9417 120.2713 122.7353 112.9933 105.9242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A21 A22 A23 A24 A25 A26 A27 1 15 7 1 1 15 7 2 4 11 18 2 4 11 7 17 9 17 7 17 9 4 7 6 5 4 7 6 -1 -1 -1 -1 -2 -2 -2 175.3006 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.638 174.2612 179.5737 183.4068 183.1015 180.7291 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 3 3 18 18 2 2 3 3 2 2 8 8 14 14 16 16 10 11 9 9 5 12 13 1 1 1 1 1 1 1 1 7 7 7 7 15 15 15 15 9 9 12 12 13 13 14 7 7 7 7 17 17 17 17 9 9 9 9 17 17 17 17 12 12 13 13 14 14 15 8 11 8 11 4 6 4 6 10 12 10 12 6 18 6 18 13 13 5 14 15 15 4 -111.836 119.2411 117.334 -11.5889 13.4091 -122.5557 -112.7292 111.306 26.5423 -85.9057 -109.7235 137.8285 -168.0616 63.7364 -27.4962 -155.6982 -8.4144 110.185 -114.2095 -3.0154 142.9348 10.8781 -110.5222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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(BJ) -0.0129121523 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.214,1.4465,.0587;-1.9779,.7724,.7437;-2.9888,1.1011,-.3868;1.0794,.9803,-1.2091;.3425,-2.4553,-1.3188;.0054,2.9325,-1.349;-1.5855,-.4268,1.8174;-1.7245,-.2197,2.7423;.96,-1.1617,1.5944;1.4396,-.4016,1.2491;-.6455,-.7291,1.7467;1.023,-1.7995,.8569;1.2022,-2.3257,-.9153;1.4563,-1.4087,-1.1349;1.8126,.3551,-.9843;2.5873,.6653,-1.4546;-.1825,2.0121,-1.5389;-.9622,1.7856,-.9718; 0.000000 0.989584 0.000000 0.958203 1.551764 0.000000 3.559664 3.633723 4.152321 0.000000 4.863782 4.478386 4.961257 3.515383 0.000000 3.019155 3.602563 3.639401 2.232549 5.398354 0.000000 2.645248 1.656834 3.026940 4.270995 4.203204 4.882801 0.000000 3.196518 2.245700 3.624145 4.991587 5.075675 5.446808 0.957989 0.000000 4.385799 3.618824 4.963745 3.530234 3.246720 5.132035 2.658755 3.067784 0.000000 4.263953 3.648728 4.954345 2.842979 3.466267 4.463602 3.078065 3.503439 0.962820 0.000000 3.168982 2.244065 3.659556 3.825463 3.654127 4.838802 0.989874 1.554016 1.669711 2.168516 0.000000 4.653084 3.953843 5.104387 3.463887 2.372021 5.319093 3.100120 3.687708 0.977080 1.510408 2.172872 0.000000 5.181483 4.739549 5.439362 3.321271 0.958423 5.410065 4.340958 5.135994 2.777080 2.905694 3.612338 1.857292 0.000000 4.800717 4.481021 5.159197 2.419621 1.539320 4.582189 4.351074 5.153971 2.785062 2.588054 3.630784 2.075464 0.976581 0.000000 4.300281 4.186652 4.895681 0.989465 3.189189 3.168964 4.472979 5.170005 3.110856 2.387433 3.830906 2.941977 2.750241 1.805667 0.000000 5.094343 5.068020 5.694152 1.559832 3.846451 3.437666 5.413914 6.081847 3.909345 3.125036 4.758522 3.723569 3.339971 2.383862 0.957898 0.000000 2.645566 3.157567 3.167468 1.663056 4.503434 0.958398 4.379614 5.068263 4.603904 4.028670 4.303854 4.660529 4.595890 3.814447 2.652121 3.080989 0.000000 1.656440 2.236293 2.217668 2.207547 4.450585 1.547194 3.614266 4.289189 4.355153 3.935153 3.716742 4.487536 4.646573 4.009868 3.121931 3.753293 0.990373 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.598,-.1836,.4042;2.0146,-.9608,.2173;2.9057,-.3026,1.3038;-.2215,1.8375,-.3939;-2.0038,-.0533,1.9738;1.8759,2.4984,-.7792;.9874,-2.2408,-.0098;1.2899,-2.9144,-.6202;-1.3948,-1.4548,-.8909;-1.2575,-.6266,-1.3623;.0877,-1.9749,-.3254;-1.9195,-1.169,-.1178;-2.5222,.0244,1.1714;-2.1049,.7455,.6619;-1.1676,1.6341,-.6;-1.5589,2.4511,-.9115;1.3809,2.1209,-.0505;1.8387,1.2678,.1578; 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0.000000 0.988475 0.000000 0.961287 1.557336 0.000000 3.675058 3.768757 4.319338 0.000000 5.446292 5.215126 5.551807 3.799978 0.000000 3.095342 3.703848 3.731284 2.365513 5.753570 0.000000 2.686742 1.701437 3.094348 4.352847 5.078336 4.989991 0.000000 3.333638 2.367972 3.782100 5.046794 5.915804 5.588703 0.960925 0.000000 4.303401 3.602656 4.862452 3.321018 3.564205 5.117326 2.685989 3.132410 0.000000 4.165965 3.636378 4.824336 2.476727 3.545993 4.396809 3.130367 3.626710 0.971860 0.000000 3.166265 2.265865 3.660892 3.844340 4.412719 4.930434 0.990329 1.564277 1.698848 2.230877 0.000000 4.662877 4.029137 5.081932 3.484306 2.715050 5.464511 3.202773 3.781381 0.972639 1.509923 2.269928 0.000000 5.382495 5.053289 5.642416 3.412607 0.960934 5.573996 4.748370 5.509704 2.827274 2.769643 3.956231 1.993660 0.000000 4.968681 4.749526 5.330570 2.506636 1.550428 4.733045 4.679401 5.452098 2.779982 2.395941 3.903913 2.209355 0.974596 0.000000 4.382222 4.291663 5.015157 0.989724 3.379916 3.332797 4.517961 5.173585 2.873021 1.981649 3.822082 2.943175 2.806996 1.890969 0.000000 5.170083 5.130345 5.845238 1.567993 4.036325 3.612587 5.368139 5.954286 3.589455 2.655335 4.656250 3.692516 3.434237 2.516595 0.961486 0.000000 2.689004 3.202977 3.279897 1.703303 4.820272 0.961155 4.402068 5.106083 4.395593 3.720689 4.267582 4.642138 4.674983 3.873672 2.688264 3.168017 0.000000 1.700711 2.284427 2.326473 2.279462 4.895006 1.556906 3.656221 4.368027 4.189937 3.694566 3.700068 4.485722 4.784643 4.120561 3.173306 3.825490 0.989160 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.6192,.2189,.5863;2.2581,-.6555,.2996;2.909,.1008,1.4952;-.5371,1.7303,-.5359;-2.6084,-.0819,2.0843;1.5383,2.8632,-.6054;1.4835,-2.1048,-.1412;1.8399,-2.7142,-.7932;-1.0639,-1.5397,-.7781;-1.1052,-.6176,-1.0823;.5338,-1.9586,-.3808;-1.6637,-1.525,-.0125;-2.7094,-.2895,1.1515;-2.3428,.4673,.6589;-1.4082,1.3125,-.751;-1.8673,1.9123,-1.3459;1.0081,2.2708,-.0653;1.6111,1.5332,.2005; 1.6285430 1.1794527 0.8099792 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 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= 204 RedAO= T EigKep= 7.06D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 8.26892499e-01 6.11005765e-01 -1.85835280e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 0.001343076 0.001691072 -0.000702121 -0.000579374 -0.001085626 0.000905112 -0.003751687 -0.000752127 -0.001165933 -0.000539332 0.001354126 -0.001017537 -0.002697783 -0.001620090 -0.002632546 0.000220624 0.003912360 -0.000160923 -0.001286781 0.000358273 -0.002020706 -0.001028686 -0.000107364 0.003891911 -0.001351846 -0.000580314 0.001356828 0.002739128 0.003074872 -0.001727280 0.001486574 -0.000950592 0.001181668 0.000985726 -0.002434204 -0.001263023 0.001379857 -0.001397301 0.003149690 0.000135040 0.002464521 -0.001100741 0.000090175 -0.004112609 0.003445458 0.003123283 0.001392134 -0.001618437 0.000783638 -0.001928656 -0.001191166 -0.001051632 0.000721523 0.000669747 0.004112609 0.001875330 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.841275207398 -458.841276021747 -0.000000814349 -458.841276023027 -0.000000001280 -458.841276031846 -0.000000008819 -458.841276032352 -0.000000000506 -458.841276032352 -0.000000000000 -458.841276032 6 4.573812198888e+02 -1.650155704680e+03 4.516803747088e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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) PT5476.700S Fri Sep 30 02:33:58 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.706704 0.441585 0.266550 0.452892 0.259535 0.261087 -0.730194 0.273361 -0.653044 0.293823 0.451260 0.379930 -0.632370 0.382498 -0.763627 0.282524 -0.695719 0.436611 -0.00000 -19.13908 -19.12981 -19.12568 -19.12223 -19.12099 -19.11502 -1.03306 -1.02230 -1.01767 -1.00940 -1.00530 -0.99676 -0.55582 -0.54388 -0.54137 -0.53973 -0.53281 -0.51950 -0.43937 -0.43179 -0.40810 -0.39202 -0.38197 -0.36084 -0.33887 -0.32532 -0.32404 -0.32124 -0.31836 -0.30938 -0.00064 0.02952 0.03778 0.05159 0.06363 0.09242 0.10839 0.11482 0.12405 0.13192 0.13637 0.14579 0.15637 0.16498 0.17107 0.18610 0.18893 0.20387 0.21185 0.21267 0.22250 0.23389 0.23804 0.24658 0.24993 0.25860 0.26675 0.28099 0.29299 0.29913 0.31016 0.31734 0.34180 0.34470 0.39760 0.42754 0.49019 0.49330 0.49612 0.50694 0.50918 0.55780 0.57034 0.58350 0.59696 0.60602 0.61689 0.62712 0.90167 0.90761 0.93450 0.94769 0.96442 0.97084 0.98950 1.01334 1.02186 1.02678 1.03192 1.04603 1.04757 1.07473 1.08121 1.08368 1.09954 1.12539 1.20429 1.22105 1.23495 1.27276 1.28175 1.29419 1.30951 1.31193 1.33661 1.34772 1.35601 1.37381 1.38155 1.39427 1.42811 1.43667 1.47628 1.51538 1.54484 1.56860 1.59758 1.61544 1.61958 1.64124 1.68561 1.74498 1.76674 1.79736 1.81120 1.83256 2.01326 2.01769 2.02420 2.02713 2.03086 2.13854 2.20270 2.25577 2.30807 2.31096 2.32425 2.35562 2.44254 2.46273 2.47702 2.47996 2.50009 2.60023 2.65436 2.67545 2.69696 2.71888 2.74255 2.76573 3.07828 3.09536 3.10590 3.11020 3.11586 3.12541 3.13687 3.14661 3.16005 3.17408 3.18121 3.20180 3.29393 3.30363 3.30848 3.31367 3.31827 3.38956 3.66377 3.67805 3.69281 3.71792 3.72157 3.75488 3.87593 3.89134 3.89568 3.90441 3.91252 3.91959 4.95169 4.96661 4.97017 4.98320 4.98940 5.00766 5.34562 5.36735 5.38311 5.40661 5.42349 5.44674 5.64008 5.64700 5.65055 5.66147 5.66643 5.67170 49.85523 49.87073 49.87349 49.90057 49.91384 49.92324 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.702988 0.434388 0.268553 0.445858 0.268117 0.267456 -0.720232 0.274510 -0.652823 0.341555 0.434552 0.344861 -0.629705 0.363327 -0.762357 0.288673 -0.700392 0.436647 -0.00000 5.12483121e-01 9.14126165e-01 -4.29448858e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3026 2.3235 -0.1092 2.6659 -42.5835 -36.1410 -32.6781 -5.5719 -0.1645 -3.4829 -5.4493 0.9932 4.4561 -5.5719 -0.1645 -3.4829 21.5849 12.3422 14.3640 12.3959 12.3175 4.3758 -0.7069 6.9916 -22.6300 8.5071 -982.1222 -537.4779 -128.1545 -43.6217 45.3410 -14.1529 -26.0603 -10.9840 -8.8764 -201.2480 -115.1527 -118.4045 -4.4032 -28.9369 -17.9028 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.841276 8.22E-9 1.074E-5 1.1537351,-1.6143368,0.4606016,5.5010312,-1.7886956,1.521074 C01 [X(H12O6)] -0.1334514 0.8713224 -0.5684169 -0.000002865 -0.000011650 0.000018207 -0.000011304 0.000014465 -0.000026032 0.000002256 -0.000000184 0.000003758 -0.000016450 0.000017438 0.000000083 0.000001533 0.000000126 -0.000000432 0.000010534 -0.000003514 0.000001091 0.000000492 -0.000000612 0.000018681 0.000002745 -0.000006616 0.000000544 -0.000019735 -0.000013040 0.000020803 0.000003436 0.000006567 -0.000007463 0.000005213 0.000004908 -0.000004369 0.000016542 0.000005202 -0.000014214 0.000004694 -0.000006767 0.000009253 -0.000013551 0.000000746 -0.000010419 0.000008543 -0.000005227 0.000004985 -0.000001237 0.000000424 0.000001072 -0.000018045 0.000006187 -0.000001767 0.000027199 -0.000008453 -0.000013781 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.2996,1.437,.0551;-2.0736,.857,.823;-3.0944,1.0626,-.3351;1.1519,.9821,-1.1223;.6988,-2.7397,-1.7412;-.0981,2.9536,-1.5052;-1.5858,-.2307,2.037;-1.6193,-.0219,2.9744;.8738,-1.1235,1.4307;1.3198,-.4481,.8927;-.6838,-.6001,1.862;.8743,-1.8896,.8314;1.2823,-2.4271,-1.0446;1.4896,-1.4982,-1.2542;1.8374,.3182,-.8599;2.6939,.7035,-1.0659;-.1682,1.9951,-1.4863;-.9714,1.7923,-.9459; Gaussian 16 GINC-CIBELES2-097 LAMSABHI Optimization 6Agua-solo CONF46 gas EM64L-G16RevC.01 48 C1[X(H12O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.2996,1.437,.0551;-2.0736,.857,.823;-3.0944,1.0626,-.3351;1.1519,.9821,-1.1223;.6988,-2.7397,-1.7412;-.0981,2.9536,-1.5052;-1.5858,-.2307,2.037;-1.6193,-.0219,2.9744;.8738,-1.1235,1.4307;1.3198,-.4481,.8927;-.6838,-.6001,1.862;.8743,-1.8896,.8314;1.2823,-2.4271,-1.0446;1.4896,-1.4982,-1.2542;1.8374,.3182,-.8599;2.6939,.7035,-1.0659;-.1682,1.9951,-1.4863;-.9714,1.7923,-.9459; Optimization 6Agua-solo CONF46 gas 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF46/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 2 4 4 5 6 7 7 9 9 9 12 13 14 15 17 2 3 18 7 15 17 13 17 8 11 10 11 12 13 14 15 16 18 0.9885 0.9613 1.7007 1.7014 0.9897 1.7033 0.9609 0.9612 0.9609 0.9903 0.9719 1.6988 0.9726 1.9937 0.9746 1.891 0.9615 0.9892 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 2 2 8 10 10 11 9 5 5 12 13 4 4 14 4 4 6 1 1 1 7 7 7 9 9 9 12 13 13 13 14 15 15 15 17 17 17 3 18 18 8 11 11 11 12 12 13 12 14 14 15 14 16 16 6 18 18 106.0099 113.6567 119.2163 123.1696 111.9284 106.5715 110.3113 101.8843 113.5511 142.4022 130.2062 106.456 89.362 155.4863 117.4922 106.9417 120.2713 122.7353 112.9933 105.9242 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A21 A22 A23 A24 A25 A26 A27 A28 1 15 7 1 1 15 7 1 2 4 11 18 2 4 11 18 7 17 9 17 7 17 9 17 4 7 6 5 4 7 6 5 -1 -1 -1 -1 -2 -2 -2 -2 175.3006 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.638 174.2612 179.5737 183.4068 183.1015 180.7291 183.0302 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 3 3 18 18 2 2 3 3 2 2 8 8 14 14 16 16 10 11 9 9 5 12 13 13 1 1 1 1 1 1 1 1 7 7 7 7 15 15 15 15 9 9 12 12 13 13 14 14 7 7 7 7 17 17 17 17 9 9 9 9 17 17 17 17 12 12 13 13 14 14 15 15 8 11 8 11 4 6 4 6 10 12 10 12 6 18 6 18 13 13 5 14 15 15 4 16 -111.836 119.2411 117.334 -11.5889 13.4091 -122.5557 -112.7292 111.306 26.5423 -85.9057 -109.7235 137.8285 -168.0616 63.7364 -27.4962 -155.6982 -8.4144 110.185 -114.2095 -3.0154 142.9348 10.8781 -110.5222 116.3128 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00031 0.00052 0.00075 0.00143 0.00162 0.00270 0.00333 0.00345 0.00395 0.00497 0.00789 0.00836 0.00941 0.01098 0.01180 0.01451 0.01624 0.01762 0.01794 0.02076 0.02181 0.02301 0.02336 0.02418 0.02556 0.02582 0.02748 0.03598 0.04693 0.06880 0.07303 0.07354 0.08111 0.08611 0.09833 0.13822 0.43089 0.44292 0.44432 0.45221 0.48875 0.49049 0.49859 0.54223 0.54254 0.54295 0.54369 0.54385 Angle between quadratic step and forces= 72.78 degrees. 1 2 3 0.00133425 0.00000191 0.00000000 0.00000278 0.00000064 0.00000064 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 1.86795 1.81657 3.21388 3.21525 1.87031 3.21878 1.81590 1.81632 1.81589 1.87145 1.83655 3.21036 1.83802 3.76747 1.84172 3.57341 1.81694 1.86924 1.85022 1.98368 2.08072 2.14971 1.95352 1.86002 1.92529 1.77822 1.98184 2.48539 2.27253 1.85801 1.55966 2.71375 2.05063 1.86649 2.09913 2.14213 1.97210 1.84873 3.05957 3.03055 3.04143 3.13415 3.20105 3.19572 3.15432 3.19448 -1.95191 2.08115 2.04786 -0.20226 0.23403 -2.13900 -1.96750 1.94266 0.46325 -1.49934 -1.91504 2.40556 -2.93323 1.11241 -0.47990 -2.71745 -0.14686 1.92309 -1.99333 -0.05263 2.49468 0.18986 -1.92898 2.03004 -0.00002 -0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -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 0.00001 -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 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00012 -0.00001 0.00072 0.00085 0.00007 -0.00039 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00003 -0.00115 0.00000 0.00057 0.00000 -0.00010 0.00001 0.00077 0.00034 0.00093 -0.00016 -0.00000 -0.00063 -0.00015 0.00042 0.00080 0.00030 0.00008 0.00014 -0.00076 0.00043 -0.00004 -0.00096 -0.00117 -0.00148 -0.00005 -0.00008 0.00020 -0.00008 0.00030 0.00001 0.00002 -0.00018 0.00027 0.00112 0.00037 0.00011 -0.00064 0.00110 0.00418 -0.00013 0.00295 0.00014 0.00047 -0.00091 -0.00059 -0.00389 -0.00080 -0.00505 -0.00197 -0.00090 -0.00154 -0.00073 -0.00040 0.00423 0.00384 -0.00502 -0.00429 -0.00012 -0.00001 0.00072 0.00085 0.00007 -0.00039 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00004 0.00003 -0.00115 0.00000 0.00057 0.00000 -0.00010 0.00000 0.00077 0.00034 0.00093 -0.00016 -0.00000 -0.00063 -0.00015 0.00042 0.00080 0.00030 0.00008 0.00014 -0.00076 0.00043 -0.00004 -0.00096 -0.00117 -0.00148 -0.00005 -0.00008 0.00020 -0.00008 0.00030 0.00001 0.00002 -0.00017 0.00027 0.00112 0.00037 0.00011 -0.00064 0.00110 0.00418 -0.00013 0.00295 0.00014 0.00047 -0.00091 -0.00059 -0.00389 -0.00080 -0.00505 -0.00197 -0.00090 -0.00154 -0.00073 -0.00040 0.00423 0.00384 -0.00502 -0.00429 1.86783 1.81656 3.21460 3.21610 1.87038 3.21839 1.81590 1.81633 1.81588 1.87145 1.83657 3.21032 1.83806 3.76632 1.84172 3.57398 1.81695 1.86914 1.85023 1.98445 2.08106 2.15064 1.95336 1.86002 1.92466 1.77807 1.98226 2.48619 2.27283 1.85809 1.55980 2.71299 2.05105 1.86645 2.09817 2.14097 1.97062 1.84867 3.05949 3.03075 3.04136 3.13445 3.20106 3.19574 3.15414 3.19475 -1.95079 2.08152 2.04797 -0.20291 0.23513 -2.13482 -1.96763 1.94560 0.46339 -1.49887 -1.91595 2.40497 -2.93711 1.11161 -0.48495 -2.71942 -0.14776 1.92155 -1.99406 -0.05303 2.49891 0.19370 -1.93400 2.02575 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000006 0.004649 0.001334 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.759192e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 282.2654338158 18 18 18 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=141 Grimme-D3(BJ) -0.0125997660 0.000000 0.988475 0.000000 0.961287 1.557336 0.000000 3.675058 3.768757 4.319338 0.000000 5.446292 5.215126 5.551807 3.799978 0.000000 3.095342 3.703848 3.731284 2.365513 5.753570 0.000000 2.686742 1.701437 3.094348 4.352847 5.078336 4.989991 0.000000 3.333638 2.367972 3.782100 5.046794 5.915804 5.588703 0.960925 0.000000 4.303401 3.602656 4.862452 3.321018 3.564205 5.117326 2.685989 3.132410 0.000000 4.165965 3.636378 4.824336 2.476727 3.545993 4.396809 3.130367 3.626710 0.971860 0.000000 3.166265 2.265865 3.660892 3.844340 4.412719 4.930434 0.990329 1.564277 1.698848 2.230877 0.000000 4.662877 4.029137 5.081932 3.484306 2.715050 5.464511 3.202773 3.781381 0.972639 1.509923 2.269928 0.000000 5.382495 5.053289 5.642416 3.412607 0.960934 5.573996 4.748370 5.509704 2.827274 2.769643 3.956231 1.993660 0.000000 4.968681 4.749526 5.330570 2.506636 1.550428 4.733045 4.679401 5.452098 2.779982 2.395941 3.903913 2.209355 0.974596 0.000000 4.382222 4.291663 5.015157 0.989724 3.379916 3.332797 4.517961 5.173585 2.873021 1.981649 3.822082 2.943175 2.806996 1.890969 0.000000 5.170083 5.130345 5.845238 1.567993 4.036325 3.612587 5.368139 5.954286 3.589455 2.655335 4.656250 3.692516 3.434237 2.516595 0.961486 0.000000 2.689004 3.202977 3.279897 1.703303 4.820272 0.961155 4.402068 5.106083 4.395593 3.720689 4.267582 4.642138 4.674983 3.873672 2.688264 3.168017 0.000000 1.700711 2.284427 2.326473 2.279462 4.895006 1.556906 3.656221 4.368027 4.189937 3.694566 3.700068 4.485722 4.784643 4.120561 3.173306 3.825490 0.989160 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.6192,.2189,.5863;2.2581,-.6555,.2996;2.909,.1008,1.4952;-.5371,1.7303,-.5359;-2.6084,-.0819,2.0843;1.5383,2.8632,-.6054;1.4835,-2.1048,-.1412;1.8399,-2.7142,-.7932;-1.0639,-1.5397,-.7781;-1.1052,-.6176,-1.0823;.5338,-1.9586,-.3808;-1.6637,-1.525,-.0125;-2.7094,-.2895,1.1515;-2.3428,.4673,.6589;-1.4082,1.3125,-.751;-1.8673,1.9123,-1.3459;1.0081,2.2708,-.0653;1.6111,1.5332,.2005; 1.6285430 1.1794527 0.8099792 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= 204 RedAO= T EigKep= 7.06D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.841276032363 -458.841276032 1 4.573812214553e+02 -1.650155682591e+03 4.516803510534e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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= 18. Will process 19 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111 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. 5491 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=226929618. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20910 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.16D-15 1.75D-09 XBig12= 2.53D+01 1.19D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.16D-15 1.75D-09 XBig12= 1.09D+00 1.51D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.14D-02 1.19D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.49D-05 6.83D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 5.02D-08 2.45D-05. 28 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 3.29D-11 5.18D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 1.88D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 301 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 55.090 -0.955 54.328 0.553 -0.424 48.327 60.135 -0.653 61.220 0.712 -1.276 59.589 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1240.900S Fri Sep 30 02:36:57 2022 -19.13908 -19.12981 -19.12568 -19.12223 -19.12099 -19.11502 -1.03306 -1.02230 -1.01767 -1.00940 -1.00530 -0.99676 -0.55582 -0.54388 -0.54137 -0.53973 -0.53281 -0.51950 -0.43937 -0.43179 -0.40810 -0.39202 -0.38197 -0.36084 -0.33887 -0.32532 -0.32404 -0.32124 -0.31836 -0.30938 -0.00064 0.02952 0.03778 0.05159 0.06363 0.09242 0.10839 0.11482 0.12405 0.13192 0.13637 0.14579 0.15637 0.16498 0.17107 0.18610 0.18893 0.20387 0.21185 0.21267 0.22250 0.23389 0.23804 0.24658 0.24993 0.25860 0.26675 0.28099 0.29299 0.29913 0.31016 0.31734 0.34180 0.34470 0.39760 0.42754 0.49019 0.49330 0.49612 0.50694 0.50918 0.55780 0.57034 0.58350 0.59696 0.60602 0.61689 0.62712 0.90167 0.90761 0.93450 0.94769 0.96442 0.97084 0.98950 1.01334 1.02186 1.02678 1.03192 1.04603 1.04757 1.07473 1.08121 1.08368 1.09954 1.12539 1.20429 1.22105 1.23495 1.27276 1.28175 1.29419 1.30951 1.31193 1.33661 1.34772 1.35601 1.37381 1.38155 1.39427 1.42811 1.43667 1.47628 1.51538 1.54484 1.56860 1.59758 1.61544 1.61958 1.64124 1.68561 1.74498 1.76674 1.79736 1.81120 1.83256 2.01326 2.01769 2.02420 2.02713 2.03086 2.13854 2.20270 2.25577 2.30807 2.31096 2.32425 2.35562 2.44254 2.46273 2.47702 2.47996 2.50009 2.60023 2.65436 2.67545 2.69696 2.71888 2.74255 2.76573 3.07828 3.09536 3.10590 3.11020 3.11586 3.12541 3.13687 3.14661 3.16005 3.17408 3.18121 3.20180 3.29393 3.30363 3.30848 3.31367 3.31827 3.38956 3.66377 3.67805 3.69281 3.71792 3.72157 3.75488 3.87593 3.89134 3.89568 3.90441 3.91252 3.91959 4.95169 4.96661 4.97017 4.98320 4.98940 5.00766 5.34562 5.36735 5.38311 5.40661 5.42349 5.44674 5.64008 5.64700 5.65055 5.66147 5.66643 5.67170 49.85523 49.87073 49.87349 49.90057 49.91384 49.92324 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.702988 0.434388 0.268553 0.445858 0.268117 0.267456 -0.720232 0.274510 -0.652823 0.341555 0.434552 0.344861 -0.629705 0.363327 -0.762357 0.288674 -0.700392 0.436647 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.000047 -0.011170 0.033593 0.001739 -0.027826 0.003711 -0.00000 5.12483311e-01 9.14126508e-01 -4.29444145e-02 5.50896913e+01 -9.54828030e-01 5.43281660e+01 5.53239419e-01 -4.23844733e-01 4.83274444e+01 -3.6649 0.0003 0.0008 0.0009 1.8982 2.9697 30.4079 36.1503 51.6956 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 30.4054 36.1482 51.6951 67.2040 75.4365 137.1812 168.4754 183.4125 199.6228 212.3365 233.8519 243.9882 269.4642 284.0714 303.5623 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0.441542e+08 7.644972 17.603198 0.695811e+06 5.842491 13.452833 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3026 2.3235 -0.1092 2.6659 -42.5835 -36.1410 -32.6781 -5.5719 -0.1645 -3.4829 -5.4493 0.9932 4.4561 -5.5719 -0.1645 -3.4829 21.5849 12.3421 14.3640 12.3959 12.3175 4.3758 -0.7069 6.9916 -22.6300 8.5071 -982.1221 -537.4779 -128.1545 -43.6217 45.3410 -14.1529 -26.0602 -10.9840 -8.8764 -201.2480 -115.1527 -118.4045 -4.4032 -28.9369 -17.9028 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.841276 2.36E-9 1.075E-5 0.1492714 0.1644543 -458.6768217 -458.6758775 -458.7341286 1.1537339,-1.614337,0.460603,5.5010324,-1.7886963,1.5210733 C01 [X(H12O6)] -0.1334517 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-0.000000614 0.000018699 0.000002745 -0.000006616 0.000000532 -0.000019752 -0.000013063 0.000020894 0.000003463 0.000006631 -0.000007522 0.000005229 0.000004911 -0.000004379 0.000016534 0.000005161 -0.000014253 0.000004691 -0.000006825 0.000009263 -0.000013546 0.000000814 -0.000010420 0.000008556 -0.000005229 0.000004980 -0.000001244 0.000000419 0.000001076 -0.000018039 0.000006225 -0.000001742 0.000027215 -0.000008443 -0.000013804 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.2996,1.437,.0551;-2.0736,.857,.823;-3.0944,1.0626,-.3351;1.1519,.9821,-1.1223;.6988,-2.7397,-1.7412;-.0981,2.9536,-1.5052;-1.5858,-.2307,2.037;-1.6193,-.0219,2.9744;.8738,-1.1235,1.4307;1.3198,-.4481,.8927;-.6838,-.6001,1.862;.8743,-1.8896,.8314;1.2823,-2.4271,-1.0446;1.4896,-1.4982,-1.2542;1.8374,.3182,-.8599;2.6939,.7035,-1.0659;-.1682,1.9951,-1.4863;-.9714,1.7923,-.9459; Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.2996,1.437,.0551;-2.0736,.857,.823;-3.0944,1.0626,-.3351;1.1519,.9821,-1.1223;.6988,-2.7397,-1.7412;-.0981,2.9536,-1.5052;-1.5858,-.2307,2.037;-1.6193,-.0219,2.9744;.8738,-1.1235,1.4307;1.3198,-.4481,.8927;-.6838,-.6001,1.862;.8743,-1.8896,.8314;1.2823,-2.4271,-1.0446;1.4896,-1.4982,-1.2542;1.8374,.3182,-.8599;2.6939,.7035,-1.0659;-.1682,1.9951,-1.4863;-.9714,1.7923,-.9459; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction 6Agua-solo CONF46 gas 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 282.2654338158 18 18 18 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=141 Grimme-D3(BJ) -0.0125997660 0.000000 0.988475 0.000000 0.961287 1.557336 0.000000 3.675058 3.768757 4.319338 0.000000 5.446292 5.215126 5.551807 3.799978 0.000000 3.095342 3.703848 3.731284 2.365513 5.753570 0.000000 2.686742 1.701437 3.094348 4.352847 5.078336 4.989991 0.000000 3.333638 2.367972 3.782100 5.046794 5.915804 5.588703 0.960925 0.000000 4.303401 3.602656 4.862452 3.321018 3.564205 5.117326 2.685989 3.132410 0.000000 4.165965 3.636378 4.824336 2.476727 3.545993 4.396809 3.130367 3.626710 0.971860 0.000000 3.166265 2.265865 3.660892 3.844340 4.412719 4.930434 0.990329 1.564277 1.698848 2.230877 0.000000 4.662877 4.029137 5.081932 3.484306 2.715050 5.464511 3.202773 3.781381 0.972639 1.509923 2.269928 0.000000 5.382495 5.053289 5.642416 3.412607 0.960934 5.573996 4.748370 5.509704 2.827274 2.769643 3.956231 1.993660 0.000000 4.968681 4.749526 5.330570 2.506636 1.550428 4.733045 4.679401 5.452098 2.779982 2.395941 3.903913 2.209355 0.974596 0.000000 4.382222 4.291663 5.015157 0.989724 3.379916 3.332797 4.517961 5.173585 2.873021 1.981649 3.822082 2.943175 2.806996 1.890969 0.000000 5.170083 5.130345 5.845238 1.567993 4.036325 3.612587 5.368139 5.954286 3.589455 2.655335 4.656250 3.692516 3.434237 2.516595 0.961486 0.000000 2.689004 3.202977 3.279897 1.703303 4.820272 0.961155 4.402068 5.106083 4.395593 3.720689 4.267582 4.642138 4.674983 3.873672 2.688264 3.168017 0.000000 1.700711 2.284427 2.326473 2.279462 4.895006 1.556906 3.656221 4.368027 4.189937 3.694566 3.700068 4.485722 4.784643 4.120561 3.173306 3.825490 0.989160 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.6192,.2189,.5863;2.2581,-.6555,.2996;2.909,.1008,1.4952;-.5371,1.7303,-.5359;-2.6084,-.0819,2.0843;1.5383,2.8632,-.6054;1.4835,-2.1048,-.1412;1.8399,-2.7142,-.7932;-1.0639,-1.5397,-.7781;-1.1052,-.6176,-1.0823;.5338,-1.9586,-.3808;-1.6637,-1.525,-.0125;-2.7094,-.2895,1.1515;-2.3428,.4673,.6589;-1.4082,1.3125,-.751;-1.8673,1.9123,-1.3459;1.0081,2.2708,-.0653;1.6111,1.5332,.2005; 1.6285430 1.1794527 0.8099792 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= 204 RedAO= T EigKep= 7.06D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.841276032361 -458.841276032 1 4.573812187707e+02 -1.650155682537e+03 4.516803536839e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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. PT41.500S Fri Sep 30 02:37:04 2022 -19.13908 -19.12981 -19.12568 -19.12223 -19.12099 -19.11502 -1.03306 -1.02230 -1.01767 -1.00940 -1.00530 -0.99676 -0.55582 -0.54388 -0.54137 -0.53973 -0.53281 -0.51950 -0.43937 -0.43179 -0.40810 -0.39202 -0.38197 -0.36084 -0.33887 -0.32532 -0.32404 -0.32124 -0.31836 -0.30938 -0.00064 0.02952 0.03778 0.05159 0.06363 0.09242 0.10839 0.11482 0.12405 0.13192 0.13637 0.14579 0.15637 0.16498 0.17107 0.18610 0.18893 0.20387 0.21185 0.21267 0.22250 0.23389 0.23804 0.24658 0.24993 0.25860 0.26675 0.28099 0.29299 0.29913 0.31016 0.31734 0.34180 0.34470 0.39760 0.42754 0.49019 0.49330 0.49612 0.50694 0.50918 0.55780 0.57034 0.58350 0.59696 0.60602 0.61689 0.62712 0.90167 0.90761 0.93450 0.94769 0.96442 0.97084 0.98950 1.01334 1.02186 1.02678 1.03192 1.04603 1.04757 1.07473 1.08121 1.08368 1.09954 1.12539 1.20429 1.22105 1.23495 1.27276 1.28175 1.29419 1.30951 1.31193 1.33661 1.34772 1.35601 1.37381 1.38155 1.39427 1.42811 1.43667 1.47628 1.51538 1.54484 1.56860 1.59758 1.61544 1.61958 1.64124 1.68561 1.74498 1.76674 1.79736 1.81120 1.83256 2.01326 2.01769 2.02420 2.02713 2.03086 2.13854 2.20270 2.25577 2.30807 2.31096 2.32425 2.35562 2.44254 2.46273 2.47702 2.47996 2.50009 2.60023 2.65436 2.67545 2.69696 2.71888 2.74255 2.76573 3.07828 3.09536 3.10590 3.11020 3.11586 3.12541 3.13687 3.14661 3.16005 3.17408 3.18121 3.20180 3.29393 3.30363 3.30848 3.31367 3.31827 3.38956 3.66377 3.67805 3.69281 3.71792 3.72157 3.75488 3.87593 3.89134 3.89568 3.90441 3.91252 3.91959 4.95169 4.96661 4.97017 4.98320 4.98940 5.00766 5.34562 5.36735 5.38311 5.40661 5.42349 5.44674 5.64008 5.64700 5.65055 5.66147 5.66643 5.67170 49.85523 49.87073 49.87349 49.90057 49.91384 49.92324 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.702988 0.434388 0.268553 0.445858 0.268117 0.267456 -0.720232 0.274510 -0.652823 0.341554 0.434552 0.344861 -0.629705 0.363327 -0.762357 0.288674 -0.700392 0.436647 0.00000 1.3026 2.3235 -0.1092 2.6659 -42.5835 -36.1410 -32.6781 -5.5719 -0.1645 -3.4829 -5.4493 0.9932 4.4561 -5.5719 -0.1645 -3.4829 21.5849 12.3422 14.3640 12.3959 12.3175 4.3758 -0.7069 6.9916 -22.6300 8.5071 -982.1222 -537.4779 -128.1545 -43.6216 45.3410 -14.1528 -26.0603 -10.9840 -8.8764 -201.2480 -115.1527 -118.4045 -4.4032 -28.9369 -17.9028 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-097 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF46 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.841276 RMSD=2.333e-09 Dipole=-0.1334515,0.8713225,-0.5684167 Quadrupole=1.1537342,-1.6143355,0.4606013,5.5010306,-1.7886948,1.521073 PG=C01 [X(H12O6)] 0 -2.2996227824 1.4370100627 0.0551386 0 -2.0736102628 0.8570136024 0.8229955717 0 -3.0943673659 1.0625791459 -0.3350603367 0 1.1518581601 0.9821073315 -1.1223153096 0 0.6988246854 -2.7396651717 -1.7411891799 0 -0.0981223464 2.9535544491 -1.5051918594 0 -1.5858381504 -0.2306933059 2.0370216742 0 -1.6192864847 -0.021857277 2.9743830137 0 0.8737891884 -1.1235462185 1.4307346523 0 1.3197557953 -0.4481481433 0.892717311 0 -0.6838165952 -0.6000994868 1.861955496 0 0.8743033564 -1.8895625406 0.8313635641 0 1.2823233831 -2.4271194888 -1.0445980773 0 1.4896020498 -1.4981680811 -1.2541740597 0 1.8373989924 0.3182405282 -0.8598885252 0 2.6938767444 0.7035423894 -1.0659062209 0 -0.1681747118 1.9951409528 -1.486342452 0 -0.9714403873 1.7923139234 -0.9459147553 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=checkguess=read td=(singlets,nstates=20) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.2996,1.437,.0551;-2.0736,.857,.823;-3.0944,1.0626,-.3351;1.1519,.9821,-1.1223;.6988,-2.7397,-1.7412;-.0981,2.9536,-1.5052;-1.5858,-.2307,2.037;-1.6193,-.0219,2.9744;.8738,-1.1235,1.4307;1.3198,-.4481,.8927;-.6838,-.6001,1.862;.8743,-1.8896,.8314;1.2823,-2.4271,-1.0446;1.4896,-1.4982,-1.2542;1.8374,.3182,-.8599;2.6939,.7035,-1.0659;-.1682,1.9951,-1.4863;-.9714,1.7923,-.9459; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-5,116=-2,124=41/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=20/1 9/41=20,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum 6Agua-solo CONF46 gas 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 282.2654338158 18 18 18 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=141 Grimme-D3(BJ) -0.0125997660 0.000000 0.988475 0.000000 0.961287 1.557336 0.000000 3.675058 3.768757 4.319338 0.000000 5.446292 5.215126 5.551807 3.799978 0.000000 3.095342 3.703848 3.731284 2.365513 5.753570 0.000000 2.686742 1.701437 3.094348 4.352847 5.078336 4.989991 0.000000 3.333638 2.367972 3.782100 5.046794 5.915804 5.588703 0.960925 0.000000 4.303401 3.602656 4.862452 3.321018 3.564205 5.117326 2.685989 3.132410 0.000000 4.165965 3.636378 4.824336 2.476727 3.545993 4.396809 3.130367 3.626710 0.971860 0.000000 3.166265 2.265865 3.660892 3.844340 4.412719 4.930434 0.990329 1.564277 1.698848 2.230877 0.000000 4.662877 4.029137 5.081932 3.484306 2.715050 5.464511 3.202773 3.781381 0.972639 1.509923 2.269928 0.000000 5.382495 5.053289 5.642416 3.412607 0.960934 5.573996 4.748370 5.509704 2.827274 2.769643 3.956231 1.993660 0.000000 4.968681 4.749526 5.330570 2.506636 1.550428 4.733045 4.679401 5.452098 2.779982 2.395941 3.903913 2.209355 0.974596 0.000000 4.382222 4.291663 5.015157 0.989724 3.379916 3.332797 4.517961 5.173585 2.873021 1.981649 3.822082 2.943175 2.806996 1.890969 0.000000 5.170083 5.130345 5.845238 1.567993 4.036325 3.612587 5.368139 5.954286 3.589455 2.655335 4.656250 3.692516 3.434237 2.516595 0.961486 0.000000 2.689004 3.202977 3.279897 1.703303 4.820272 0.961155 4.402068 5.106083 4.395593 3.720689 4.267582 4.642138 4.674983 3.873672 2.688264 3.168017 0.000000 1.700711 2.284427 2.326473 2.279462 4.895006 1.556906 3.656221 4.368027 4.189937 3.694566 3.700068 4.485722 4.784643 4.120561 3.173306 3.825490 0.989160 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.6192,.2189,.5863;2.2581,-.6555,.2996;2.909,.1008,1.4952;-.5371,1.7303,-.5359;-2.6084,-.0819,2.0843;1.5383,2.8632,-.6054;1.4835,-2.1048,-.1412;1.8399,-2.7142,-.7932;-1.0639,-1.5397,-.7781;-1.1052,-.6176,-1.0823;.5338,-1.9586,-.3808;-1.6637,-1.525,-.0125;-2.7094,-.2895,1.1515;-2.3428,.4673,.6589;-1.4082,1.3125,-.751;-1.8673,1.9123,-1.3459;1.0081,2.2708,-.0653;1.6111,1.5332,.2005; 1.6285430 1.1794527 0.8099792 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= 204 RedAO= T EigKep= 7.06D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 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= 210 210 210 210 210 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.841276032361 -458.841276032 1 4.573812187707e+02 -1.650155682537e+03 4.516803536839e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415485070 LenY= 1415440529 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 7.5437 164.35 0.0201 0.000 30 31 0.67335 30 33 -0.12657 -458.564048806 2 Singlet-A 7.7689 159.59 0.0199 0.000 26 31 0.48866 26 33 0.10744 28 31 -0.12055 29 31 -0.42914 3 Singlet-A 7.7878 159.20 0.0796 0.000 26 31 0.46300 26 33 0.10740 28 31 0.10634 29 31 0.45901 4 Singlet-A 7.8565 157.81 0.0455 0.000 27 31 -0.19634 28 31 0.60760 28 33 -0.12593 29 31 -0.12924 29 32 0.17929 5 Singlet-A 7.8793 157.35 0.0508 0.000 27 31 0.61819 27 32 -0.23362 28 31 0.17484 29 31 -0.10498 6 Singlet-A 8.1150 152.78 0.0788 0.000 25 31 0.65086 25 32 0.13933 26 32 -0.11334 7 Singlet-A 8.4404 146.89 0.0121 0.000 28 34 0.10457 29 31 0.19789 29 33 0.18837 30 31 -0.11379 30 32 0.54039 30 33 -0.20112 30 34 -0.20134 8 Singlet-A 8.4956 145.94 0.0149 0.000 28 31 -0.20737 28 33 -0.18008 29 32 0.39042 29 34 -0.22150 30 31 0.10135 30 32 0.16894 30 33 0.35689 9 Singlet-A 8.5753 144.58 0.0138 0.000 28 31 0.10117 28 32 0.36851 28 34 -0.17140 29 31 -0.13854 29 32 -0.16578 29 33 -0.21490 30 32 0.34289 30 33 0.27043 10 Singlet-A 8.6394 143.51 0.0020 0.000 24 31 -0.12751 27 31 0.25249 27 32 0.57782 27 35 -0.21824 11 Singlet-A 8.7521 141.66 0.0092 0.000 24 31 -0.30491 25 31 0.12188 26 32 0.31012 26 33 -0.18883 26 34 0.10426 27 32 -0.14889 28 32 0.21973 29 32 0.19462 30 33 -0.29062 12 Singlet-A 8.7888 141.07 0.0075 0.000 25 31 0.11022 26 32 0.33226 26 33 -0.20391 28 33 0.12531 29 32 -0.22450 29 33 0.28773 30 33 0.31651 30 34 -0.11771 13 Singlet-A 8.8546 140.02 0.0176 0.000 24 31 -0.18393 26 32 -0.20527 26 33 0.18220 28 32 0.37790 28 33 0.14305 29 32 0.17134 29 33 0.27393 30 32 -0.14937 30 34 -0.21979 14 Singlet-A 8.8998 139.31 0.0018 0.000 26 31 -0.15714 26 32 0.42650 26 33 0.47887 26 35 -0.14415 15 Singlet-A 8.9118 139.12 0.0133 0.000 24 31 0.34714 26 33 -0.15414 28 33 0.30670 28 35 0.10985 29 32 0.37571 29 33 -0.10893 29 34 0.17564 30 34 -0.13518 16 Singlet-A 8.9679 138.25 0.0093 0.000 24 31 0.40523 28 32 0.31788 28 33 -0.32481 28 35 -0.10082 29 33 0.13034 29 34 -0.18512 29 35 0.10085 30 34 -0.10249 17 Singlet-A 9.0490 137.01 0.0086 0.000 27 33 0.66869 27 34 -0.19181 18 Singlet-A 9.0822 136.51 0.0043 0.000 25 32 0.11895 28 33 0.13416 28 34 0.11583 29 33 0.29211 30 34 0.56054 19 Singlet-A 9.1454 135.57 0.0099 0.000 24 31 -0.13034 25 31 -0.17248 25 32 0.56021 25 33 0.11990 25 34 0.19551 26 34 -0.11048 26 35 -0.13383 30 34 -0.12254 20 Singlet-A 9.2866 133.51 0.0190 0.000 25 33 0.16906 28 33 -0.34865 28 34 0.18447 29 34 0.48902 30 33 0.12855 30 35 -0.11701 PT1179S Fri Sep 30 02:39:49 2022 -19.13908 -19.12981 -19.12568 -19.12223 -19.12099 -19.11502 -1.03306 -1.02230 -1.01767 -1.00940 -1.00530 -0.99676 -0.55582 -0.54388 -0.54137 -0.53973 -0.53281 -0.51950 -0.43937 -0.43179 -0.40810 -0.39202 -0.38197 -0.36084 -0.33887 -0.32532 -0.32404 -0.32124 -0.31836 -0.30938 -0.00064 0.02952 0.03778 0.05159 0.06363 0.09242 0.10839 0.11482 0.12405 0.13192 0.13637 0.14579 0.15637 0.16498 0.17107 0.18610 0.18893 0.20387 0.21185 0.21267 0.22250 0.23389 0.23804 0.24658 0.24993 0.25860 0.26675 0.28099 0.29299 0.29913 0.31016 0.31734 0.34180 0.34470 0.39760 0.42754 0.49019 0.49330 0.49612 0.50694 0.50918 0.55780 0.57034 0.58350 0.59696 0.60602 0.61689 0.62712 0.90167 0.90761 0.93450 0.94769 0.96442 0.97084 0.98950 1.01334 1.02186 1.02678 1.03192 1.04603 1.04757 1.07473 1.08121 1.08368 1.09954 1.12539 1.20429 1.22105 1.23495 1.27276 1.28175 1.29419 1.30951 1.31193 1.33661 1.34772 1.35601 1.37381 1.38155 1.39427 1.42811 1.43667 1.47628 1.51538 1.54484 1.56860 1.59758 1.61544 1.61958 1.64124 1.68561 1.74498 1.76674 1.79736 1.81120 1.83256 2.01326 2.01769 2.02420 2.02713 2.03086 2.13854 2.20270 2.25577 2.30807 2.31096 2.32425 2.35562 2.44254 2.46273 2.47702 2.47996 2.50009 2.60023 2.65436 2.67545 2.69696 2.71888 2.74255 2.76573 3.07828 3.09536 3.10590 3.11020 3.11586 3.12541 3.13687 3.14661 3.16005 3.17408 3.18121 3.20180 3.29393 3.30363 3.30848 3.31367 3.31827 3.38956 3.66377 3.67805 3.69281 3.71792 3.72157 3.75488 3.87593 3.89134 3.89568 3.90441 3.91252 3.91959 4.95169 4.96661 4.97017 4.98320 4.98940 5.00766 5.34562 5.36735 5.38311 5.40661 5.42349 5.44674 5.64008 5.64700 5.65055 5.66147 5.66643 5.67170 49.85523 49.87073 49.87349 49.90057 49.91384 49.92324 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.702988 0.434388 0.268553 0.445858 0.268117 0.267456 -0.720232 0.274510 -0.652823 0.341554 0.434552 0.344861 -0.629705 0.363327 -0.762357 0.288674 -0.700392 0.436647 -0.00000 1.3026 2.3235 -0.1092 2.6659 -42.5835 -36.1410 -32.6781 -5.5719 -0.1645 -3.4829 -5.4493 0.9932 4.4561 -5.5719 -0.1645 -3.4829 21.5849 12.3422 14.3640 12.3959 12.3175 4.3758 -0.7069 6.9916 -22.6300 8.5071 -982.1222 -537.4779 -128.1545 -43.6216 45.3410 -14.1528 -26.0603 -10.9840 -8.8764 -201.2480 -115.1527 -118.4045 -4.4032 -28.9369 -17.9028 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-097 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF46 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.841276 RMSD=2.333e-09 PG=C01 [X(H12O6)] 0 -2.2996227824 1.4370100627 0.0551386 0 -2.0736102628 0.8570136024 0.8229955717 0 -3.0943673659 1.0625791459 -0.3350603367 0 1.1518581601 0.9821073315 -1.1223153096 0 0.6988246854 -2.7396651717 -1.7411891799 0 -0.0981223464 2.9535544491 -1.5051918594 0 -1.5858381504 -0.2306933059 2.0370216742 0 -1.6192864847 -0.021857277 2.9743830137 0 0.8737891884 -1.1235462185 1.4307346523 0 1.3197557953 -0.4481481433 0.892717311 0 -0.6838165952 -0.6000994868 1.861955496 0 0.8743033564 -1.8895625406 0.8313635641 0 1.2823233831 -2.4271194888 -1.0445980773 0 1.4896020498 -1.4981680811 -1.2541740597 0 1.8373989924 0.3182405282 -0.8598885252 0 2.6938767444 0.7035423894 -1.0659062209 0 -0.1681747118 1.9951409528 -1.486342452 0 -0.9714403873 1.7923139234 -0.9459147553 Gaussian 16 30-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 C1[X(H12O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=checkguess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:-2.2996,1.437,.0551;-2.0736,.857,.823;-3.0944,1.0626,-.3351;1.1519,.9821,-1.1223;.6988,-2.7397,-1.7412;-.0981,2.9536,-1.5052;-1.5858,-.2307,2.037;-1.6193,-.0219,2.9744;.8738,-1.1235,1.4307;1.3198,-.4481,.8927;-.6838,-.6001,1.862;.8743,-1.8896,.8314;1.2823,-2.4271,-1.0446;1.4896,-1.4982,-1.2542;1.8374,.3182,-.8599;2.6939,.7035,-1.0659;-.1682,1.9951,-1.4863;-.9714,1.7923,-.9459; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=re 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=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point 6Agua-solo CONF46 gas 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 15.9949146 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 15.9949146 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 5.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 5.6000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 378 A 342 A 342 480 378 30 30 282.2654338158 18 18 18 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=141 Grimme-D3(BJ) -0.0125997660 0.000000 0.988475 0.000000 0.961287 1.557336 0.000000 3.675058 3.768757 4.319338 0.000000 5.446292 5.215126 5.551807 3.799978 0.000000 3.095342 3.703848 3.731284 2.365513 5.753570 0.000000 2.686742 1.701437 3.094348 4.352847 5.078336 4.989991 0.000000 3.333638 2.367972 3.782100 5.046794 5.915804 5.588703 0.960925 0.000000 4.303401 3.602656 4.862452 3.321018 3.564205 5.117326 2.685989 3.132410 0.000000 4.165965 3.636378 4.824336 2.476727 3.545993 4.396809 3.130367 3.626710 0.971860 0.000000 3.166265 2.265865 3.660892 3.844340 4.412719 4.930434 0.990329 1.564277 1.698848 2.230877 0.000000 4.662877 4.029137 5.081932 3.484306 2.715050 5.464511 3.202773 3.781381 0.972639 1.509923 2.269928 0.000000 5.382495 5.053289 5.642416 3.412607 0.960934 5.573996 4.748370 5.509704 2.827274 2.769643 3.956231 1.993660 0.000000 4.968681 4.749526 5.330570 2.506636 1.550428 4.733045 4.679401 5.452098 2.779982 2.395941 3.903913 2.209355 0.974596 0.000000 4.382222 4.291663 5.015157 0.989724 3.379916 3.332797 4.517961 5.173585 2.873021 1.981649 3.822082 2.943175 2.806996 1.890969 0.000000 5.170083 5.130345 5.845238 1.567993 4.036325 3.612587 5.368139 5.954286 3.589455 2.655335 4.656250 3.692516 3.434237 2.516595 0.961486 0.000000 2.689004 3.202977 3.279897 1.703303 4.820272 0.961155 4.402068 5.106083 4.395593 3.720689 4.267582 4.642138 4.674983 3.873672 2.688264 3.168017 0.000000 1.700711 2.284427 2.326473 2.279462 4.895006 1.556906 3.656221 4.368027 4.189937 3.694566 3.700068 4.485722 4.784643 4.120561 3.173306 3.825490 0.989160 0.000000 H12O6 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18/rA:18nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0/rB:;;;;;;;;;;;;;;;;;/rC:2.6192,.2189,.5863;2.2581,-.6555,.2996;2.909,.1008,1.4952;-.5371,1.7303,-.5359;-2.6084,-.0819,2.0843;1.5383,2.8632,-.6054;1.4835,-2.1048,-.1412;1.8399,-2.7142,-.7932;-1.0639,-1.5397,-.7781;-1.1052,-.6176,-1.0823;.5338,-1.9586,-.3808;-1.6637,-1.525,-.0125;-2.7094,-.2895,1.1515;-2.3428,.4673,.6589;-1.4082,1.3125,-.751;-1.8673,1.9123,-1.3459;1.0081,2.2708,-.0653;1.6111,1.5332,.2005; 1.6285430 1.1794527 0.8099792 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= 342 RedAO= T EigKep= 4.58D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 378 378 378 378 378 MxSgAt= 18 MxSgA2= 18. 1 Closed 1 1 1 -458.846124494259 -458.859674189971 -0.013549695712 -458.859754363722 -0.000080173751 -458.859802296181 -0.000047932459 -458.859815707781 -0.000013411600 -458.859815802061 -0.000000094280 -458.859815842428 -0.000000040367 -458.859815844119 -0.000000001691 -458.859815844149 -0.000000000031 -458.859815844 9 4.573296943358e+02 -1.650203232568e+03 4.517608883387e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415284982 LenY= 1415141657 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. PT418.500S Fri Sep 30 02:40:43 2022 -19.13736 -19.12876 -19.12479 -19.12186 -19.12026 -19.11512 -1.03079 -1.02021 -1.01588 -1.00721 -1.00337 -0.99513 -0.55331 -0.54167 -0.53930 -0.53763 -0.53084 -0.51837 -0.43841 -0.43123 -0.40819 -0.39159 -0.38220 -0.36100 -0.33795 -0.32481 -0.32377 -0.32117 -0.31844 -0.30997 -0.00126 0.02864 0.03688 0.05053 0.06283 0.09112 0.10830 0.11460 0.12344 0.13173 0.13562 0.14466 0.15544 0.16355 0.17012 0.18489 0.18768 0.20083 0.20920 0.20967 0.21924 0.23158 0.23462 0.24359 0.24647 0.25567 0.26391 0.27832 0.28725 0.29585 0.30674 0.31403 0.33467 0.33934 0.38254 0.40623 0.46308 0.47158 0.47849 0.48108 0.48681 0.49325 0.53332 0.54276 0.55519 0.56702 0.57204 0.59042 0.59465 0.60041 0.61534 0.62461 0.65184 0.69348 0.70263 0.72270 0.74891 0.75668 0.77027 0.78846 0.79692 0.80490 0.81458 0.81624 0.83086 0.84249 0.84801 0.85747 0.86302 0.88781 0.89535 0.91539 0.92164 0.93005 0.93265 0.94718 0.96024 0.97549 1.00279 1.00646 1.01877 1.02145 1.03828 1.04971 1.06927 1.08988 1.10463 1.11092 1.11732 1.12541 1.13507 1.14007 1.15495 1.16770 1.17100 1.17451 1.17660 1.19204 1.20262 1.22453 1.25586 1.26822 1.28071 1.29005 1.31227 1.31857 1.33301 1.35534 1.36231 1.39399 1.42122 1.43845 1.46369 1.49104 1.52058 1.53720 1.54921 1.56759 1.58034 1.58319 1.59370 1.61517 1.64626 1.68981 1.72974 1.76602 1.78433 1.83258 1.85792 1.90872 1.93558 1.95729 1.98311 2.14068 2.18277 2.19168 2.22603 2.24859 2.67627 2.68301 2.69997 2.71768 2.73698 2.74311 2.76412 2.79457 2.83040 2.85186 2.87416 2.88449 3.05987 3.09249 3.10591 3.13259 3.14420 3.16494 3.18327 3.20001 3.25618 3.27794 3.29321 3.31030 3.32146 3.33940 3.34531 3.36275 3.37282 3.38973 3.39624 3.41057 3.42489 3.44251 3.46987 3.49565 3.51184 3.52085 3.54224 3.54511 3.55228 3.58777 3.75443 3.76946 3.79037 3.81494 3.85578 3.96389 3.98291 3.99287 4.00608 4.01581 4.03109 4.06404 4.08788 4.14749 4.16421 4.18780 4.22058 4.24425 4.27552 4.30201 4.31061 4.33400 4.34047 4.40286 4.62190 4.64010 4.64493 4.64892 4.65250 4.71287 4.80334 4.82410 4.83051 4.84705 4.88036 4.89287 5.03288 5.04982 5.09078 5.09412 5.10575 5.12127 5.13175 5.14597 5.16086 5.17854 5.19324 5.21051 5.23337 5.24379 5.25479 5.26793 5.26992 5.28263 5.29455 5.37632 5.38606 5.39123 5.41996 5.42849 5.43798 5.46698 5.47583 5.48069 5.49423 5.49985 5.52299 5.55394 5.57297 5.57441 5.58566 5.59243 5.60196 5.61305 5.61924 5.66291 5.69735 5.72887 5.73800 5.77997 5.78833 5.79977 5.82910 5.89878 6.92851 6.93906 6.95436 6.97874 6.98210 6.99114 7.00669 7.03174 7.04776 7.05760 7.07304 7.09765 14.34013 14.35844 14.37021 14.37464 14.37763 14.38080 14.39851 14.40070 14.40616 14.41546 14.42340 14.42766 14.44222 14.44681 14.45118 14.46376 14.47939 14.51221 14.64664 14.65503 14.65818 14.66606 14.66890 14.68695 15.04764 15.06110 15.06324 15.06901 15.08102 15.11096 49.97591 49.99504 50.00625 50.01492 50.02673 50.03631 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H -0.712629 0.481005 0.230250 0.481952 0.229569 0.228531 -0.731095 0.231585 -0.676918 0.343668 0.495782 0.330691 -0.624991 0.393298 -0.711052 0.238012 -0.711921 0.484263 -0.00000 1.2023 2.1595 -0.1078 2.4740 -41.8832 -35.8138 -32.7193 -5.0984 -0.0926 -3.3998 -5.0778 0.9916 4.0862 -5.0984 -0.0926 -3.3998 20.0832 11.8180 13.9773 11.8739 11.0411 4.2879 -0.7663 6.5083 -21.9565 8.4549 -968.6499 -535.3188 -128.0888 -38.7887 42.9112 -13.3804 -24.9395 -10.4280 -8.6673 -200.5757 -115.6315 -117.7226 -5.6052 -27.8338 -17.0186 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-097 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF46 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8598158 RMSD=6.595e-09 Dipole=-0.1200275,0.8091346,-0.5275392 Quadrupole=1.1096292,-1.4095616,0.2999324,5.154596,-1.6704567,1.3268188 PG=C01 [X(H12O6)] 0 -2.2996227824 1.4370100627 0.0551386 0 -2.0736102628 0.8570136024 0.8229955717 0 -3.0943673659 1.0625791459 -0.3350603367 0 1.1518581601 0.9821073315 -1.1223153096 0 0.6988246854 -2.7396651717 -1.7411891799 0 -0.0981223464 2.9535544491 -1.5051918594 0 -1.5858381504 -0.2306933059 2.0370216742 0 -1.6192864847 -0.021857277 2.9743830137 0 0.8737891884 -1.1235462185 1.4307346523 0 1.3197557953 -0.4481481433 0.892717311 0 -0.6838165952 -0.6000994868 1.861955496 0 0.8743033564 -1.8895625406 0.8313635641 0 1.2823233831 -2.4271194888 -1.0445980773 0 1.4896020498 -1.4981680811 -1.2541740597 0 1.8373989924 0.3182405282 -0.8598885252 0 2.6938767444 0.7035423894 -1.0659062209 0 -0.1681747118 1.9951409528 -1.486342452 0 -0.9714403873 1.7923139234 -0.9459147553