Gaussian 16 GINC-CIBELES2-099 LAMSABHI Optimization 6Agua-solo CONF61 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:-1.3712,-1.3526,-.6872;-.9742,-1.478,.2141;-1.6854,-2.2157,-.9592;1.2678,1.3921,-.6707;.5975,-1.2409,1.7298;-.6965,1.3112,-1.6419;-2.5117,1.1684,-1.0278;-3.1182,1.1494,-1.7694;2.0298,-.4052,1.7931;2.0246,.3683,1.178;-2.3265,.2354,-.8202;2.7872,-.9372,1.5461;-.2832,-1.6912,1.6829;-.7985,-1.3133,2.3977;1.9188,1.5906,.0454;2.6908,1.9571,-.3862;.1732,.9297,-1.8573;.0127,-.0134,-1.7313; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-4212861/Gau-30603.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-4212861/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/gas/CONF61 #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 CONF61 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 5 6 6 7 7 9 9 10 13 15 17 2 3 11 13 15 17 9 13 7 17 8 11 10 12 15 14 16 18 0.9929 0.9579 1.858 1.6371 0.9879 1.6793 1.6595 0.9903 1.9216 0.9738 0.9583 0.9735 0.9883 0.958 1.6697 0.9588 0.9574 0.9649 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 6 6 8 5 5 10 1 2 2 5 4 4 10 4 4 6 1 1 1 6 7 7 7 9 9 9 11 13 13 13 15 15 15 17 17 17 3 11 11 17 8 11 11 10 12 12 7 5 14 14 10 16 16 6 18 18 105.964 112.2454 125.5297 152.2731 110.6126 87.6924 105.4551 111.4668 113.1316 106.1571 158.7671 111.0184 113.001 105.2733 112.7295 106.3429 122.3382 108.5367 106.5757 101.8613 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 1 15 9 9 2 4 5 10 2 4 5 10 13 17 13 15 13 17 13 15 4 5 6 1 4 5 6 1 -1 -1 -1 -1 -2 -2 -2 -2 179.2615 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.2196 177.5359 174.7412 181.2246 182.3165 182.0863 181.4675 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 11 11 2 3 10 10 12 12 5 5 12 12 10 10 16 16 17 17 7 7 6 8 1 1 1 1 1 1 9 9 9 9 9 9 9 9 15 15 15 15 6 6 6 6 7 7 13 13 13 13 11 11 13 13 13 13 15 15 15 15 17 17 17 17 7 7 17 17 11 11 5 14 5 14 7 7 2 14 2 14 4 16 4 16 6 18 6 18 8 11 4 18 1 1 133.3661 -108.5654 -85.7288 32.3398 96.4869 -132.4264 27.2811 -94.1947 -92.2824 146.2418 -24.0884 -151.6719 97.8854 -29.6981 95.1692 -13.4129 -129.3322 122.0857 -99.8724 5.779 -107.0068 5.1957 -1.4268 109.3305 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 312 210 284.4266215182 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= 5.39D-04 NBF= 204 NBsUse= 204 1.00D-06 EigRej= -1.00D+00 NBFU= 204 Berny optimization. local minimum Step number 29 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00111 0.00165 0.00226 0.00354 0.00517 0.00750 0.00914 0.01183 0.01445 0.01638 0.01894 0.02009 0.02171 0.02372 0.02616 0.03103 0.03780 0.04647 0.05617 0.05939 0.06652 0.07116 0.07528 0.07933 0.09092 0.09637 0.10649 0.10979 0.12539 0.13988 0.14242 0.15091 0.15449 0.17855 0.21831 0.47290 0.47818 0.48821 0.49636 0.52087 0.52952 0.55079 0.55888 0.55925 0.56016 0.56061 0.60808 -2.87111708e-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 1.87555 1.81688 3.57506 3.17245 1.86887 3.22361 3.22116 1.86821 3.76126 1.83763 1.81570 1.84179 1.86404 1.81593 3.24227 1.81712 1.81445 1.83677 1.85700 1.95701 2.22865 2.49410 2.29915 1.57269 1.86140 1.96433 2.08621 1.85800 2.68470 1.97751 2.06404 1.84841 1.98439 1.86914 2.27258 2.01474 1.91341 1.77728 3.08133 3.03289 3.08302 2.99493 3.15512 3.16977 3.15692 3.11122 2.09112 -2.02672 -1.65584 0.50951 1.43131 -2.50661 0.49313 -1.77577 -1.69902 2.31527 -0.34225 -2.81410 1.94837 -0.52348 1.74994 -0.22295 -1.91796 2.39234 -2.03477 -0.06807 -1.93973 0.13138 0.26014 2.59983 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00000 -0.00001 0.00013 0.00003 -0.00011 0.00019 -0.00003 -0.00013 0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00006 -0.00000 0.00000 0.00002 0.00003 0.00024 -0.00017 -0.00005 0.00015 0.00007 -0.00001 0.00019 0.00011 0.00001 0.00003 -0.00016 -0.00000 0.00001 -0.00026 -0.00008 -0.00022 -0.00010 -0.00018 -0.00002 -0.00005 0.00025 -0.00009 0.00008 -0.00003 0.00002 -0.00005 0.00004 0.00027 0.00012 0.00032 0.00017 0.00062 0.00080 -0.00019 -0.00007 -0.00047 -0.00035 -0.00010 0.00101 0.00022 0.00133 0.00026 0.00039 -0.00063 -0.00049 -0.00012 -0.00001 0.00028 0.00000 -0.00038 -0.00020 0.00002 -0.00000 0.00021 -0.00021 0.00001 -0.00010 0.00004 -0.00001 0.00003 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00010 0.00000 -0.00000 -0.00001 0.00003 0.00001 -0.00006 0.00000 -0.00003 -0.00005 -0.00000 0.00015 0.00002 -0.00001 0.00001 0.00010 -0.00002 0.00002 -0.00010 0.00001 -0.00007 0.00003 -0.00007 0.00003 -0.00012 0.00001 -0.00013 -0.00016 0.00006 -0.00001 -0.00001 -0.00014 -0.00021 -0.00013 -0.00020 -0.00012 0.00005 0.00004 0.00027 0.00024 0.00013 0.00011 -0.00029 -0.00003 -0.00015 0.00011 0.00034 0.00033 0.00010 0.00009 0.00016 0.00010 -0.00020 -0.00025 -0.00007 -0.00012 -0.00001 -0.00000 0.00020 -0.00008 0.00004 -0.00021 0.00023 -0.00004 -0.00009 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00016 -0.00000 0.00000 0.00001 0.00006 0.00025 -0.00023 -0.00005 0.00012 0.00002 -0.00001 0.00035 0.00013 0.00000 0.00005 -0.00006 -0.00002 0.00003 -0.00035 -0.00007 -0.00029 -0.00007 -0.00025 0.00002 -0.00017 0.00026 -0.00022 -0.00007 0.00003 0.00001 -0.00006 -0.00011 0.00006 -0.00001 0.00013 0.00005 0.00067 0.00084 0.00007 0.00017 -0.00034 -0.00025 -0.00039 0.00099 0.00007 0.00145 0.00060 0.00072 -0.00052 -0.00040 0.00004 0.00008 0.00008 -0.00025 -0.00045 -0.00032 1.87554 1.81688 3.57527 3.17237 1.86891 3.22340 3.22139 1.86817 3.76117 1.83764 1.81570 1.84178 1.86403 1.81592 3.24243 1.81712 1.81446 1.83679 1.85706 1.95727 2.22842 2.49405 2.29926 1.57271 1.86139 1.96468 2.08634 1.85800 2.68475 1.97745 2.06402 1.84843 1.98404 1.86907 2.27229 2.01466 1.91316 1.77730 3.08116 3.03315 3.08280 2.99485 3.15516 3.16977 3.15687 3.11112 2.09118 -2.02673 -1.65571 0.50956 1.43198 -2.50577 0.49320 -1.77560 -1.69936 2.31502 -0.34264 -2.81311 1.94844 -0.52203 1.75054 -0.22223 -1.91848 2.39194 -2.03473 -0.06799 -1.93965 0.13114 0.25969 2.59951 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000005 0.000890 0.000307 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.435026e-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 5 6 6 7 7 9 9 10 13 15 17 2 3 11 13 15 17 9 13 7 17 8 11 10 12 15 14 16 18 0.9925 0.9615 1.8918 1.6788 0.989 1.7059 1.7046 0.9886 1.9904 0.9724 0.9608 0.9746 0.9864 0.9609 1.7157 0.9616 0.9602 0.972 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 6 6 8 5 5 10 1 2 2 5 4 4 10 4 4 6 1 1 1 6 7 7 7 9 9 9 11 13 13 13 15 15 15 17 17 17 3 11 11 17 8 11 11 10 12 12 7 5 14 14 10 16 16 6 18 18 106.3983 112.1286 127.6921 142.9012 131.7314 90.1086 106.6505 112.548 119.5313 106.4554 153.8219 113.3027 118.2609 105.906 113.6973 107.0937 130.2092 115.4359 109.6301 101.8306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 1 15 9 2 4 5 10 2 4 5 13 17 13 15 13 17 13 4 5 6 1 4 5 6 -1 -1 -1 -1 -2 -2 -2 176.5474 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 173.7719 176.6442 171.5966 180.7752 181.6142 180.8784 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 11 11 2 3 10 10 12 12 5 5 12 12 10 10 16 16 17 17 7 7 6 1 1 1 1 1 1 9 9 9 9 9 9 9 9 15 15 15 15 6 6 6 6 7 13 13 13 13 11 11 13 13 13 13 15 15 15 15 17 17 17 17 7 7 17 17 11 5 14 5 14 7 7 2 14 2 14 4 16 4 16 6 18 6 18 8 11 4 18 1 119.8122 -116.1227 -94.8725 29.1925 82.0082 -143.6183 28.2542 -101.744 -97.3468 132.655 -19.6094 -161.236 111.6336 -29.9931 100.264 -12.7742 -109.891 137.0708 -116.5838 -3.9002 -111.1384 7.5278 14.905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0129428301 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:-1.3712,-1.3526,-.6872;-.9742,-1.478,.2141;-1.6854,-2.2157,-.9592;1.2678,1.3921,-.6707;.5975,-1.241,1.7298;-.6965,1.3112,-1.6419;-2.5117,1.1684,-1.0278;-3.1182,1.1494,-1.7694;2.0298,-.4052,1.7931;2.0246,.3683,1.178;-2.3265,.2354,-.8202;2.7871,-.9372,1.5461;-.2832,-1.6912,1.6829;-.7985,-1.3133,2.3977;1.9188,1.5906,.0455;2.6908,1.9571,-.3862;.1732,.9297,-1.8573;.0127,-.0134,-1.7313; 0.000000 0.992866 0.000000 0.957940 1.557755 0.000000 3.807639 3.748000 4.671301 0.000000 3.119355 2.196317 3.659587 3.625605 0.000000 2.909028 3.361831 3.726004 2.192756 4.422257 0.000000 2.787781 3.302968 3.484125 3.802915 4.803767 1.921572 0.000000 3.237769 3.928718 3.746104 4.528066 5.636062 2.430481 0.958272 0.000000 4.314630 3.559204 4.965416 3.143441 1.659478 4.709295 5.572978 6.450584 0.000000 4.239348 3.651170 5.000885 2.244660 2.220591 4.030499 5.107190 5.978796 0.988306 0.000000 1.857963 2.415477 2.537373 3.778831 4.151161 2.118852 0.973520 1.537279 5.120233 4.789854 0.000000 4.738336 4.026687 5.283404 3.556419 2.218232 5.230092 6.255832 7.086575 0.957953 1.556063 5.755310 0.000000 2.629811 1.637137 3.036760 4.177597 0.990273 4.498846 4.526691 5.293856 2.648766 3.134155 3.761970 3.164571 0.000000 3.137908 2.196847 3.587465 4.583028 1.549227 4.818382 4.563736 5.367610 3.031370 3.505080 3.884373 3.704525 0.958776 0.000000 4.474729 4.220727 5.337356 0.987937 3.549752 3.124855 4.578120 5.372137 2.655155 1.669667 4.539660 3.065239 4.277926 4.620549 0.000000 5.248267 5.058934 6.073826 1.557238 4.368876 3.669806 5.300904 6.025805 3.281278 2.326942 5.322217 3.481355 5.141634 5.533618 0.957424 0.000000 2.993797 3.377040 3.762198 1.679334 4.214169 0.973781 2.820169 3.299860 4.307464 3.599429 2.793911 4.679846 4.428378 4.907162 2.665426 3.091624 0.000000 2.190587 2.627519 2.886132 2.162331 3.718643 1.505156 2.874680 3.340064 4.079632 3.557722 2.522669 4.392268 3.815697 4.404153 3.059871 3.586669 0.964881 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:-1.293,1.3838,.7686;-.4321,1.6999,.3881;-1.5865,2.0736,1.365;.4585,-1.9286,.0918;1.6788,1.475,-.1752;-1.6701,-1.4055,.034;-2.746,-.2003,-1.0065;-3.6619,-.239,-.7273;2.7495,.2071,-.1748;2.2818,-.6613,-.2368;-2.3503,.5294,-.4978;3.2838,.1661,.6193;1.0071,2.2018,-.2095;.9605,2.4594,-1.1318;1.3708,-2.0603,-.2637;1.6876,-2.8848,.1057;-1.0479,-1.5999,.7573;-.9752,-.7418,1.1924; 1.7281975 1.1922894 0.8021727 -19.13257 -19.12775 -19.12582 -19.12572 -19.12331 -19.12289 -1.03406 -1.02461 -1.02404 -1.01232 -1.00751 -1.00139 -0.55088 -0.54624 -0.54273 -0.54021 -0.53682 -0.52702 -0.44264 -0.43290 -0.41096 -0.39209 -0.38806 -0.36589 -0.33313 -0.32847 -0.32557 -0.32212 -0.31965 -0.31658 -0.00129 0.02685 0.03946 0.05500 0.06405 0.08447 0.10905 0.11757 0.12182 0.12783 0.13646 0.14740 0.16026 0.16649 0.17208 0.18194 0.18946 0.19854 0.20232 0.21737 0.22273 0.22621 0.23105 0.25127 0.25559 0.26978 0.27646 0.28954 0.29880 0.30335 0.31595 0.32612 0.34942 0.36858 0.39337 0.42393 0.47757 0.49212 0.50146 0.51167 0.52027 0.54760 0.56979 0.58619 0.58893 0.61102 0.62584 0.63523 0.89592 0.93560 0.94353 0.95682 0.96000 0.97453 0.98529 1.01095 1.01758 1.01903 1.02714 1.03808 1.04371 1.07274 1.08230 1.09416 1.11416 1.11705 1.19507 1.24062 1.24789 1.25637 1.26907 1.28228 1.29986 1.31742 1.32680 1.35492 1.36508 1.37839 1.39731 1.41862 1.43766 1.45072 1.47827 1.50853 1.56977 1.60423 1.60920 1.61182 1.62379 1.65243 1.66936 1.71781 1.77479 1.80249 1.80784 1.82312 2.01453 2.02045 2.02758 2.03024 2.04250 2.09367 2.20287 2.27930 2.30584 2.32569 2.33990 2.36037 2.45774 2.47514 2.51554 2.54604 2.55427 2.63603 2.64278 2.68324 2.72037 2.75143 2.75776 2.79758 3.06546 3.09265 3.10064 3.11973 3.12175 3.12815 3.13492 3.14501 3.16935 3.17644 3.18168 3.21088 3.29733 3.30821 3.31643 3.32087 3.32744 3.38008 3.64335 3.65441 3.70993 3.71791 3.75293 3.76272 3.88485 3.89631 3.90078 3.91551 3.91798 3.92276 4.95542 4.97933 4.98268 4.99038 5.00387 5.00799 5.34932 5.35765 5.38057 5.41820 5.42845 5.46563 5.64323 5.65369 5.67511 5.67843 5.68510 5.68794 49.85790 49.87742 49.88532 49.90696 49.92231 49.93343 1-A. -0.5244 1.0758 2.1974 2.5021 -31.7767 -37.2179 -41.5169 -7.1230 1.6973 -1.5774 5.0605 -0.3807 -4.6798 -7.1230 1.6973 -1.5774 -29.4263 -9.1048 7.2953 4.4712 -4.2355 23.5997 7.8304 14.9789 -2.2400 -13.2306 -688.0845 -542.6931 -138.0379 -19.2710 58.3757 -78.5324 -13.0972 -17.2171 -0.4577 -229.0939 -185.6911 -110.0800 8.1330 -4.8267 -5.4319 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:-1.3298,-1.3567,-.7877;-.9941,-1.468,.1396;-1.4906,-2.2421,-1.1262;1.377,1.3548,-.6988;.5551,-1.1964,1.7629;-.7077,1.3732,-1.6653;-2.5959,1.1222,-1.088;-3.4265,1.2027,-1.5644;2.0754,-.4296,1.8415;2.1614,.3073,1.1915;-2.4343,.1686,-.9675;2.8758,-.9558,1.7639;-.3456,-1.5961,1.6828;-.8547,-1.2487,2.4209;2.078,1.5187,-.0207;2.7789,2.0124,-.4529;.1369,.9052,-1.7804;-.1221,-.0169,-1.615; 0.000000 0.992497 0.000000 0.961452 1.564681 0.000000 3.832413 3.780635 4.619980 0.000000 3.175593 2.260262 3.691311 3.639288 0.000000 2.934212 3.378151 3.738201 2.297942 4.466544 0.000000 2.799717 3.283614 3.541483 3.998728 4.840702 1.990375 0.000000 3.398474 3.994056 3.975695 4.883193 5.716547 2.725934 0.960825 0.000000 4.400889 3.660088 4.980871 3.181996 1.704566 4.826327 5.728134 6.673444 0.000000 4.344529 3.770295 5.020834 2.299064 2.273329 4.186775 5.337822 6.294490 0.986407 0.000000 1.891842 2.445136 2.593780 4.000674 4.272609 2.217850 0.974632 1.552334 5.346607 5.079493 0.000000 4.935477 4.228076 5.391977 3.694637 2.333174 5.479531 6.510861 7.446803 0.960948 1.559946 6.076394 0.000000 2.670095 1.678786 3.101469 4.164979 0.988616 4.489667 4.486661 5.279067 2.692035 3.185800 3.808035 3.285415 0.000000 3.245368 2.296006 3.738083 4.635825 1.556617 4.857170 4.578723 5.338989 3.097121 3.609631 3.998131 3.799215 0.961578 0.000000 4.524326 4.287589 5.301043 0.988962 3.587790 3.238207 4.810583 5.725515 2.695122 1.715736 4.804152 3.153482 4.298515 4.713804 0.000000 5.323980 5.167159 6.064922 1.567861 4.489088 3.746337 5.484960 6.355911 3.423858 2.448004 5.553557 3.705935 5.229234 5.665371 0.960167 0.000000 2.872761 3.255341 3.603087 1.705862 4.140839 0.972433 2.827494 3.582231 4.319439 3.645287 2.795378 4.850471 4.299124 4.824162 2.690882 3.157283 0.000000 1.984423 2.438140 2.657656 2.229068 3.641485 1.509280 2.774009 3.522566 4.116684 3.632665 2.408284 4.613733 3.663219 4.282776 3.121013 3.726234 0.971977 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:-1.3892,1.2227,.8798;-.5892,1.6266,.4532;-1.6269,1.7992,1.6116;.6517,-1.9278,.1077;1.5649,1.5789,-.2297;-1.6112,-1.5557,-.0373;-2.835,-.2968,-.9748;-3.7937,-.2496,-1.0177;2.7973,.4017,-.2002;2.4417,-.5184,-.2008;-2.546,.4249,-.387;3.4671,.4343,.4881;.8111,2.2179,-.2592;.7637,2.5275,-1.1684;1.5915,-2.0086,-.1895;1.8884,-2.8898,.0497;-.9309,-1.6044,.6559;-.9688,-.7104,1.0354; 1.7640113 1.1333158 0.7831796 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= 6.58D-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 -2.06302828e-01 4.23236413e-01 8.64514984e-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 0.000592306 0.004740707 -0.002229590 0.000494568 -0.001360800 0.000920402 -0.001148606 -0.003140875 -0.001338487 -0.000320265 0.000334166 -0.002123997 0.001070690 0.000533310 0.001138514 -0.002791197 0.001663274 0.000085910 0.003208658 0.002688093 0.000718229 -0.003494932 0.000481581 -0.001984344 -0.002150561 -0.000432703 0.001768263 0.001165863 0.000794669 -0.000549278 -0.000103229 -0.003597398 0.000295262 0.003538507 -0.001421127 -0.000309444 -0.000522782 -0.000895133 -0.001440571 -0.001758507 0.000437826 0.003380740 -0.000662606 -0.000200248 0.002616222 0.002761290 0.002264609 -0.001355858 0.001706225 0.001581113 0.000362429 -0.001585421 -0.004471064 0.000045595 0.004740707 0.001933564 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.840915487424 -458.840915969648 -0.000000482224 -458.840915966739 0.000000002909 -458.840915977773 -0.000000011033 -458.840915978014 -0.000000000241 -458.840915978041 -0.000000000027 -458.840915978 6 4.573804918855e+02 -1.650086344932e+03 4.516900475758e+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) PT5645.500S Fri Sep 30 02:28:13 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 -0.781701 0.461938 0.291964 0.436107 0.442640 0.341740 -0.619406 0.256722 -0.709410 0.450810 0.366447 0.262683 -0.702904 0.265231 -0.724351 0.274121 -0.617035 0.304406 -0.00000 -19.13636 -19.12734 -19.12423 -19.12380 -19.11797 -19.11424 -1.03113 -1.02019 -1.01616 -1.00893 -1.00369 -0.99547 -0.55244 -0.54455 -0.54032 -0.53940 -0.53064 -0.51823 -0.43912 -0.42787 -0.40751 -0.38830 -0.38263 -0.35947 -0.33479 -0.32652 -0.32373 -0.31868 -0.31274 -0.31128 0.00194 0.02878 0.04114 0.05346 0.06373 0.09175 0.11331 0.11895 0.12215 0.12654 0.13663 0.14843 0.16437 0.16740 0.17292 0.18219 0.19167 0.19909 0.20862 0.21895 0.22762 0.23057 0.23292 0.25501 0.26000 0.26988 0.27757 0.28107 0.29433 0.30144 0.30958 0.31590 0.33555 0.34134 0.39881 0.42458 0.48256 0.49215 0.50246 0.51288 0.52268 0.55156 0.56670 0.58723 0.59898 0.61493 0.61972 0.62839 0.89499 0.93800 0.94518 0.95438 0.96265 0.98223 0.99340 1.01032 1.01341 1.02522 1.03584 1.04061 1.05126 1.07593 1.07849 1.08398 1.09430 1.13071 1.20006 1.22019 1.25632 1.27634 1.28651 1.29871 1.30295 1.32437 1.33053 1.35049 1.36676 1.37523 1.39531 1.40986 1.42595 1.43430 1.48218 1.51791 1.56007 1.56616 1.60000 1.60453 1.62749 1.63991 1.70490 1.72944 1.77400 1.79369 1.81122 1.84229 2.01507 2.01801 2.02425 2.02805 2.03638 2.14011 2.20327 2.26679 2.30768 2.31752 2.33256 2.35360 2.43746 2.45154 2.46648 2.50044 2.50486 2.59967 2.64928 2.67821 2.69083 2.72553 2.74399 2.79349 3.07158 3.09352 3.10176 3.11796 3.12196 3.13009 3.13446 3.14466 3.15879 3.18186 3.18594 3.20195 3.29531 3.30579 3.30863 3.31715 3.31940 3.39097 3.66028 3.67734 3.70231 3.71100 3.73917 3.75347 3.88006 3.89075 3.90656 3.90778 3.91698 3.92292 4.95003 4.96836 4.97985 4.98403 4.99068 5.00651 5.34763 5.37509 5.38281 5.39983 5.42611 5.45874 5.64315 5.64722 5.65582 5.66028 5.67071 5.68095 49.85707 49.87141 49.87731 49.90185 49.91511 49.92520 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 -0.766761 0.451364 0.292583 0.436615 0.436149 0.338973 -0.624603 0.269134 -0.708126 0.440107 0.352820 0.269662 -0.697577 0.267742 -0.729770 0.282565 -0.642721 0.331844 -0.00000 -2.49796050e-01 4.90058400e-01 6.09383948e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6349 1.2456 1.5489 2.0866 -28.2329 -36.5714 -40.1734 -6.5347 3.0081 -0.2534 6.7596 -1.5788 -5.1808 -6.5347 3.0081 -0.2534 -25.6215 -14.1762 7.1674 7.8927 -1.3123 15.0931 -0.0991 16.4908 -5.2486 -10.5382 -652.3121 -523.2621 -132.4530 -16.6551 95.2663 -71.9160 -13.5545 -15.3146 4.4612 -230.2752 -180.5572 -104.2919 14.0982 -4.6734 -6.9492 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.840916 7.267E-9 9.535E-6 7.497477,-2.8186645,-4.6788125,1.8003039,1.7599018,0.1211111 C01 [X(H12O6)] -0.1811128 -0.7400929 -0.3055565 0.000008911 -0.000009867 -0.000005038 0.000003268 -0.000002374 0.000022797 -0.000004064 0.000002839 -0.000002786 -0.000008272 -0.000008226 -0.000000108 -0.000004569 -0.000007874 0.000010453 0.000018235 0.000006842 -0.000000035 -0.000006475 -0.000014119 -0.000000470 -0.000000994 0.000001750 -0.000000388 -0.000012680 0.000005467 -0.000010960 0.000014613 -0.000009012 0.000011928 -0.000005188 0.000017729 -0.000002887 0.000003135 0.000000810 -0.000000676 0.000006310 -0.000001835 -0.000019704 -0.000005880 0.000004330 0.000001539 -0.000000251 0.000017280 -0.000010798 0.000004541 -0.000001472 0.000004044 -0.000024970 -0.000013349 0.000000807 0.000014330 0.000011081 0.000002283 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:-1.3298,-1.3567,-.7877;-.9941,-1.468,.1396;-1.4906,-2.2421,-1.1262;1.377,1.3548,-.6988;.5551,-1.1964,1.7629;-.7077,1.3732,-1.6653;-2.5959,1.1222,-1.088;-3.4265,1.2027,-1.5644;2.0754,-.4296,1.8415;2.1614,.3073,1.1915;-2.4343,.1686,-.9675;2.8758,-.9558,1.7639;-.3456,-1.5961,1.6828;-.8547,-1.2487,2.4209;2.078,1.5187,-.0207;2.7789,2.0124,-.4529;.1369,.9052,-1.7804;-.1221,-.0169,-1.615; Gaussian 16 GINC-CIBELES2-099 LAMSABHI Optimization 6Agua-solo CONF61 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:-1.3298,-1.3567,-.7877;-.9941,-1.468,.1396;-1.4906,-2.2421,-1.1262;1.377,1.3548,-.6988;.5551,-1.1964,1.7629;-.7077,1.3732,-1.6653;-2.5959,1.1222,-1.088;-3.4265,1.2027,-1.5644;2.0754,-.4296,1.8415;2.1614,.3073,1.1915;-2.4343,.1686,-.9675;2.8758,-.9558,1.7639;-.3456,-1.5961,1.6828;-.8547,-1.2487,2.4209;2.078,1.5187,-.0207;2.7789,2.0124,-.4529;.1369,.9052,-1.7804;-.1221,-.0169,-1.615; Optimization 6Agua-solo CONF61 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/CONF61/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 5 6 6 7 7 9 9 10 13 15 17 2 3 11 13 15 17 9 13 7 17 8 11 10 12 15 14 16 18 0.9925 0.9615 1.8918 1.6788 0.989 1.7059 1.7046 0.9886 1.9904 0.9724 0.9608 0.9746 0.9864 0.9609 1.7157 0.9616 0.9602 0.972 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 6 6 8 5 5 10 1 2 2 5 4 4 10 4 4 6 1 1 1 6 7 7 7 9 9 9 11 13 13 13 15 15 15 17 17 17 3 11 11 17 8 11 11 10 12 12 7 5 14 14 10 16 16 6 18 18 106.3983 112.1286 127.6921 142.9012 131.7314 90.1086 106.6505 112.548 119.5313 106.4554 153.8219 113.3027 118.2609 105.906 113.6973 107.0937 130.2092 115.4359 109.6301 101.8306 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 1 15 9 9 2 4 5 10 2 4 5 10 13 17 13 15 13 17 13 15 4 5 6 1 4 5 6 1 -1 -1 -1 -1 -2 -2 -2 -2 176.5474 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 173.7719 176.6442 171.5966 180.7752 181.6142 180.8784 178.2599 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 11 11 2 3 10 10 12 12 5 5 12 12 10 10 16 16 17 17 7 7 6 8 1 1 1 1 1 1 9 9 9 9 9 9 9 9 15 15 15 15 6 6 6 6 7 7 13 13 13 13 11 11 13 13 13 13 15 15 15 15 17 17 17 17 7 7 17 17 11 11 5 14 5 14 7 7 2 14 2 14 4 16 4 16 6 18 6 18 8 11 4 18 1 1 119.8122 -116.1227 -94.8725 29.1925 82.0082 -143.6183 28.2542 -101.744 -97.3468 132.655 -19.6094 -161.236 111.6336 -29.9931 100.264 -12.7742 -109.891 137.0708 -116.5838 -3.9002 -111.1384 7.5278 14.905 148.9592 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00023 0.00052 0.00068 0.00093 0.00148 0.00199 0.00268 0.00434 0.00484 0.00534 0.00691 0.00811 0.01013 0.01106 0.01199 0.01350 0.01574 0.01635 0.01801 0.01894 0.02165 0.02205 0.02267 0.02452 0.02617 0.02707 0.02883 0.03561 0.04690 0.06659 0.07415 0.07521 0.08146 0.08759 0.10040 0.12472 0.42698 0.44232 0.44672 0.45652 0.49012 0.49256 0.49951 0.54164 0.54249 0.54361 0.54394 0.54659 Angle between quadratic step and forces= 76.12 degrees. 1 2 3 0.00121225 0.00000233 0.00000000 0.00000276 0.00000125 0.00000125 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 1.87555 1.81688 3.57506 3.17245 1.86887 3.22361 3.22116 1.86821 3.76126 1.83763 1.81570 1.84179 1.86404 1.81593 3.24227 1.81712 1.81445 1.83677 1.85700 1.95701 2.22865 2.49410 2.29915 1.57269 1.86140 1.96433 2.08621 1.85800 2.68470 1.97751 2.06404 1.84841 1.98439 1.86914 2.27258 2.01474 1.91341 1.77728 3.08133 3.03289 3.08302 2.99493 3.15512 3.16977 3.15692 3.11122 2.09112 -2.02672 -1.65584 0.50951 1.43131 -2.50661 0.49313 -1.77577 -1.69902 2.31527 -0.34225 -2.81410 1.94837 -0.52348 1.74994 -0.22295 -1.91796 2.39234 -2.03477 -0.06807 -1.93973 0.13138 0.26014 2.59983 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 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 0.00007 -0.00000 0.00101 -0.00056 0.00002 -0.00007 0.00012 -0.00003 0.00169 -0.00007 -0.00000 -0.00006 -0.00001 -0.00000 0.00068 0.00002 0.00002 0.00000 0.00009 0.00074 -0.00059 -0.00095 0.00039 -0.00005 0.00000 0.00122 0.00060 0.00008 0.00002 -0.00031 -0.00038 0.00001 -0.00143 -0.00016 -0.00138 0.00033 0.00028 0.00017 -0.00046 0.00025 -0.00033 -0.00013 0.00006 0.00004 -0.00011 -0.00045 -0.00064 -0.00137 -0.00042 -0.00115 0.00053 0.00101 0.00032 0.00112 -0.00149 -0.00069 -0.00037 0.00533 0.00156 0.00726 0.00182 0.00115 -0.00296 -0.00363 0.00056 0.00067 -0.00171 -0.00110 -0.00052 -0.00011 0.00007 -0.00000 0.00101 -0.00056 0.00002 -0.00007 0.00012 -0.00003 0.00169 -0.00007 -0.00000 -0.00006 -0.00001 -0.00000 0.00068 0.00002 0.00002 0.00000 0.00009 0.00074 -0.00059 -0.00095 0.00039 -0.00005 0.00000 0.00122 0.00060 0.00007 0.00002 -0.00031 -0.00038 0.00001 -0.00143 -0.00016 -0.00139 0.00033 0.00028 0.00017 -0.00046 0.00025 -0.00033 -0.00013 0.00006 0.00004 -0.00011 -0.00045 -0.00064 -0.00137 -0.00042 -0.00115 0.00053 0.00101 0.00032 0.00112 -0.00149 -0.00069 -0.00037 0.00533 0.00156 0.00726 0.00182 0.00115 -0.00296 -0.00363 0.00056 0.00067 -0.00172 -0.00110 -0.00052 -0.00012 1.87562 1.81688 3.57607 3.17188 1.86889 3.22354 3.22128 1.86818 3.76296 1.83756 1.81570 1.84173 1.86402 1.81593 3.24295 1.81714 1.81447 1.83677 1.85709 1.95775 2.22806 2.49315 2.29953 1.57264 1.86141 1.96555 2.08682 1.85807 2.68472 1.97719 2.06366 1.84842 1.98296 1.86898 2.27119 2.01507 1.91368 1.77745 3.08088 3.03315 3.08269 2.99480 3.15518 3.16980 3.15682 3.11077 2.09048 -2.02809 -1.65626 0.50836 1.43184 -2.50560 0.49345 -1.77465 -1.70051 2.31458 -0.34261 -2.80877 1.94993 -0.51622 1.75176 -0.22180 -1.92092 2.38870 -2.03421 -0.06740 -1.94145 0.13029 0.25962 2.59971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000005 0.003596 0.001213 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.032091e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 210 A 204 A 204 312 210 30 30 282.1875145003 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) -0.0126250080 0.000000 0.992497 0.000000 0.961452 1.564681 0.000000 3.832413 3.780635 4.619980 0.000000 3.175593 2.260262 3.691311 3.639288 0.000000 2.934212 3.378151 3.738201 2.297942 4.466544 0.000000 2.799717 3.283614 3.541483 3.998728 4.840702 1.990375 0.000000 3.398474 3.994056 3.975695 4.883193 5.716547 2.725934 0.960825 0.000000 4.400889 3.660088 4.980871 3.181996 1.704566 4.826327 5.728134 6.673444 0.000000 4.344529 3.770295 5.020834 2.299064 2.273329 4.186775 5.337822 6.294490 0.986407 0.000000 1.891842 2.445136 2.593780 4.000674 4.272609 2.217850 0.974632 1.552334 5.346607 5.079493 0.000000 4.935477 4.228076 5.391977 3.694637 2.333174 5.479531 6.510861 7.446803 0.960948 1.559946 6.076394 0.000000 2.670095 1.678786 3.101469 4.164979 0.988616 4.489667 4.486661 5.279067 2.692035 3.185800 3.808035 3.285415 0.000000 3.245368 2.296006 3.738083 4.635825 1.556617 4.857170 4.578723 5.338989 3.097121 3.609631 3.998131 3.799215 0.961578 0.000000 4.524326 4.287589 5.301043 0.988962 3.587790 3.238207 4.810583 5.725515 2.695122 1.715736 4.804152 3.153482 4.298515 4.713804 0.000000 5.323980 5.167159 6.064922 1.567861 4.489088 3.746337 5.484960 6.355911 3.423858 2.448004 5.553557 3.705935 5.229234 5.665371 0.960167 0.000000 2.872761 3.255341 3.603087 1.705862 4.140839 0.972433 2.827494 3.582231 4.319439 3.645287 2.795378 4.850471 4.299124 4.824162 2.690882 3.157283 0.000000 1.984423 2.438140 2.657656 2.229068 3.641485 1.509280 2.774009 3.522566 4.116684 3.632665 2.408284 4.613733 3.663219 4.282776 3.121013 3.726234 0.971977 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:-1.3892,1.2227,.8798;-.5892,1.6266,.4532;-1.6269,1.7992,1.6116;.6517,-1.9278,.1077;1.5649,1.5789,-.2297;-1.6112,-1.5557,-.0373;-2.835,-.2968,-.9748;-3.7937,-.2496,-1.0177;2.7973,.4017,-.2002;2.4417,-.5184,-.2008;-2.546,.4249,-.387;3.4671,.4343,.4881;.8111,2.2179,-.2592;.7637,2.5275,-1.1684;1.5915,-2.0086,-.1895;1.8884,-2.8898,.0497;-.9309,-1.6044,.6559;-.9688,-.7104,1.0354; 1.7640113 1.1333158 0.7831796 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= 6.58D-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 -458.840915978039 -458.840915978 1 4.573804885803e+02 -1.650086325690e+03 4.516900316397e+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= 2.64D+01 1.07D+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= 1.27D+00 1.48D-01. 54 vectors produced by pass 2 Test12= 9.16D-15 1.75D-09 XBig12= 1.09D-02 1.13D-02. 54 vectors produced by pass 3 Test12= 9.16D-15 1.75D-09 XBig12= 3.65D-05 7.14D-04. 54 vectors produced by pass 4 Test12= 9.16D-15 1.75D-09 XBig12= 4.60D-08 2.64D-05. 25 vectors produced by pass 5 Test12= 9.16D-15 1.75D-09 XBig12= 3.01D-11 5.65D-07. 3 vectors produced by pass 6 Test12= 9.16D-15 1.75D-09 XBig12= 1.84D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 298 with 57 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 52.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 57.998 -0.869 53.622 0.583 -0.039 46.090 63.535 -0.994 60.550 1.140 0.617 56.615 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1205.700S Fri Sep 30 02:30:58 2022 -19.13636 -19.12734 -19.12423 -19.12380 -19.11797 -19.11424 -1.03113 -1.02019 -1.01616 -1.00893 -1.00369 -0.99547 -0.55244 -0.54455 -0.54032 -0.53940 -0.53064 -0.51823 -0.43912 -0.42787 -0.40751 -0.38830 -0.38263 -0.35947 -0.33479 -0.32652 -0.32373 -0.31868 -0.31274 -0.31128 0.00194 0.02878 0.04114 0.05346 0.06373 0.09175 0.11331 0.11895 0.12215 0.12654 0.13663 0.14843 0.16437 0.16740 0.17292 0.18219 0.19167 0.19909 0.20862 0.21895 0.22762 0.23057 0.23292 0.25501 0.26000 0.26988 0.27757 0.28107 0.29433 0.30144 0.30958 0.31590 0.33555 0.34134 0.39881 0.42458 0.48256 0.49215 0.50246 0.51288 0.52268 0.55156 0.56670 0.58723 0.59898 0.61493 0.61972 0.62839 0.89499 0.93800 0.94518 0.95438 0.96265 0.98223 0.99340 1.01032 1.01341 1.02522 1.03584 1.04061 1.05126 1.07593 1.07849 1.08398 1.09430 1.13071 1.20006 1.22019 1.25632 1.27634 1.28651 1.29871 1.30295 1.32437 1.33053 1.35049 1.36676 1.37523 1.39531 1.40986 1.42595 1.43430 1.48218 1.51791 1.56007 1.56616 1.60000 1.60453 1.62749 1.63991 1.70490 1.72944 1.77400 1.79369 1.81122 1.84229 2.01507 2.01801 2.02425 2.02805 2.03638 2.14011 2.20327 2.26679 2.30768 2.31752 2.33256 2.35360 2.43746 2.45154 2.46648 2.50044 2.50486 2.59967 2.64928 2.67821 2.69083 2.72553 2.74399 2.79349 3.07158 3.09352 3.10176 3.11796 3.12196 3.13009 3.13446 3.14466 3.15879 3.18186 3.18594 3.20195 3.29531 3.30579 3.30863 3.31715 3.31940 3.39097 3.66028 3.67734 3.70231 3.71100 3.73917 3.75347 3.88006 3.89075 3.90656 3.90778 3.91698 3.92292 4.95003 4.96836 4.97985 4.98403 4.99068 5.00651 5.34763 5.37509 5.38281 5.39983 5.42611 5.45874 5.64315 5.64722 5.65582 5.66028 5.67071 5.68095 49.85707 49.87141 49.87731 49.90185 49.91511 49.92520 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 -0.766761 0.451364 0.292583 0.436615 0.436149 0.338973 -0.624602 0.269134 -0.708126 0.440107 0.352820 0.269662 -0.697577 0.267742 -0.729770 0.282565 -0.642721 0.331844 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.022814 -0.002648 0.001642 0.006313 -0.010591 0.028097 -0.00000 -2.49796161e-01 4.90058389e-01 6.09383645e-01 5.79981888e+01 -8.68690726e-01 5.36219043e+01 5.83427941e-01 -3.90102968e-02 4.60902125e+01 -3.5466 -2.7816 -0.9522 -0.0011 -0.0008 -0.0008 30.5063 39.7619 50.1117 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 30.5026 39.7578 50.1116 60.4969 70.8758 133.9096 156.6362 165.9431 183.8507 194.4561 212.2468 243.4823 266.1568 289.2159 312.2066 319.5223 326.7687 369.9577 435.7096 470.6489 493.5756 512.8272 545.8665 555.5088 655.9446 774.3538 789.1137 916.0426 942.3838 1036.0268 1629.4998 1648.5643 1660.6690 1667.7004 1692.4311 1722.6195 3248.8887 3328.8784 3373.9124 3435.7215 3617.9149 3683.1691 3718.7019 3881.7358 3883.9029 3889.7151 3895.7659 3900.2145 5.0546 4.9097 4.6623 5.8938 5.7316 2.5340 1.5504 2.6348 1.4924 4.5183 1.0963 5.4362 4.7242 1.1973 2.3499 2.7433 2.0716 1.1165 1.0522 1.0300 1.0523 1.0715 1.0940 1.0511 1.0453 1.0771 1.0693 1.0481 1.0469 1.0420 1.0758 1.0798 1.0742 1.0760 1.0686 1.0728 1.0668 1.0657 1.0642 1.0625 1.0601 1.0462 1.0794 1.0663 1.0664 1.0671 1.0706 1.0670 0.0028 0.0046 0.0069 0.0127 0.0170 0.0268 0.0224 0.0427 0.0297 0.1007 0.0291 0.1899 0.1972 0.0590 0.1350 0.1650 0.1303 0.0900 0.1177 0.1344 0.1510 0.1660 0.1921 0.1911 0.2650 0.3805 0.3923 0.5182 0.5478 0.6590 1.6831 1.7290 1.7454 1.7632 1.8033 1.8757 6.6347 6.9578 7.1377 7.3893 8.1751 8.3618 8.7945 9.4667 9.4774 9.5120 9.5738 9.5628 0.2239 3.9394 6.2223 7.0388 1.1274 17.3779 40.1854 29.3751 108.3257 16.8368 102.0624 39.0752 30.9948 129.3907 24.9092 44.5793 108.5518 43.8153 55.9743 31.7761 18.4969 12.3366 156.7635 43.5958 49.4654 322.7546 81.4714 246.6091 123.7640 89.8922 114.1220 66.4066 102.7920 2.4434 42.4110 100.6966 518.1573 2007.6154 1417.6107 343.4706 203.4721 253.6878 404.8898 77.4051 53.1834 64.1875 81.8733 65.5278 0.03 0.05 -0.17 0.03 0.04 -0.17 0.03 0.07 -0.18 -0.02 0.04 -0.15 0.10 0.03 0.06 -0.06 -0.05 0.11 -0.18 -0.16 0.15 -0.19 -0.13 0.27 0.06 -0.01 0.28 0.03 0.01 0.10 -0.08 -0.08 0.01 -0.12 -0.10 0.46 0.11 0.03 -0.05 0.24 0.03 -0.05 -0.05 0.05 -0.23 -0.06 0.01 -0.38 0.03 0.03 0.02 0.06 0.07 -0.05 -0.03 0.04 -0.14 0.02 0.07 -0.02 -0.14 0.02 -0.15 -0.08 0.00 0.06 0.06 0.07 0.11 -0.04 -0.07 0.17 0.08 -0.19 -0.06 0.08 -0.13 -0.16 -0.04 -0.03 -0.18 -0.09 -0.02 -0.16 0.07 -0.10 -0.16 0.08 -0.11 -0.29 0.13 0.16 0.26 0.23 0.45 0.35 -0.11 -0.00 -0.04 -0.08 0.00 -0.06 -0.03 0.00 0.18 -0.02 0.05 0.06 0.02 0.01 0.10 -0.01 -0.00 0.04 -0.03 0.10 0.02 -0.09 0.02 -0.01 -0.06 -0.01 -0.05 0.03 0.05 0.16 0.30 0.01 -0.07 0.31 0.02 -0.27 -0.06 0.00 0.10 -0.08 0.01 -0.01 0.19 0.01 -0.01 -0.18 -0.04 0.21 -0.09 -0.04 -0.12 -0.16 -0.21 -0.18 -0.14 0.06 -0.19 -0.13 -0.02 -0.48 -0.02 -0.03 0.21 0.02 -0.05 0.24 0.10 -0.15 -0.01 0.11 -0.17 -0.02 0.13 -0.14 -0.01 -0.14 0.13 0.08 0.16 0.02 -0.04 -0.19 -0.15 0.02 -0.08 0.00 -0.03 -0.07 0.13 -0.03 0.24 0.10 -0.07 0.11 0.16 -0.02 0.02 -0.03 -0.04 0.14 0.08 0.03 0.08 -0.08 -0.02 0.04 -0.06 -0.02 -0.12 0.30 0.12 -0.17 0.11 -0.51 -0.22 -0.17 0.05 -0.21 -0.16 0.04 0.28 -0.13 -0.03 0.17 0.03 -0.09 0.29 -0.25 0.06 -0.05 -0.17 0.01 -0.03 0.23 -0.11 -0.08 -0.18 -0.01 0.00 0.03 0.03 0.01 0.21 0.01 -0.23 0.04 0.08 -0.21 0.03 0.07 0.13 -0.01 0.02 -0.24 0.05 0.08 0.04 0.31 -0.11 0.02 0.29 -0.11 -0.03 -0.08 0.06 0.08 -0.01 0.21 -0.06 -0.17 -0.03 0.04 -0.12 -0.13 0.09 -0.15 0.04 0.06 -0.08 0.03 0.15 -0.26 0.15 -0.02 0.15 0.00 0.02 -0.01 0.02 0.02 -0.10 0.12 -0.09 -0.02 -0.11 -0.08 0.14 -0.31 -0.00 0.00 0.02 -0.03 0.01 0.03 -0.09 -0.03 -0.10 0.07 -0.02 -0.05 -0.01 -0.04 0.01 -0.04 -0.08 -0.00 -0.04 0.03 -0.07 0.07 0.25 0.64 0.05 0.17 0.10 -0.03 0.27 -0.13 -0.03 0.06 -0.01 -0.01 0.01 0.00 -0.04 0.10 -0.04 -0.04 0.07 -0.11 0.04 0.03 0.04 -0.09 -0.06 -0.02 0.06 -0.02 0.08 0.08 0.11 -0.16 0.04 0.02 0.01 -0.02 0.04 0.04 0.03 0.01 0.06 0.16 -0.02 -0.11 0.02 -0.01 -0.01 0.01 -0.08 -0.03 -0.03 0.02 -0.06 0.14 0.31 0.83 -0.06 -0.08 -0.05 -0.08 -0.11 0.01 -0.07 -0.02 -0.12 -0.05 -0.02 -0.08 -0.09 -0.04 -0.11 0.13 -0.10 0.01 -0.03 0.00 0.02 -0.02 -0.25 0.20 -0.07 0.15 0.02 -0.02 0.65 -0.50 0.03 0.03 -0.00 0.07 0.02 -0.03 0.01 0.10 0.04 0.02 0.04 0.01 -0.03 -0.01 0.02 -0.00 0.03 0.03 0.11 -0.07 -0.05 0.15 -0.07 -0.09 0.03 -0.11 0.16 -0.00 -0.05 0.02 -0.00 -0.01 -0.01 0.01 -0.03 -0.00 -0.11 0.11 -0.14 0.04 -0.02 0.00 0.02 0.05 0.03 0.07 0.09 0.00 -0.03 0.08 -0.10 -0.10 -0.40 0.76 0.02 0.02 0.01 0.02 0.03 0.01 0.07 0.01 -0.06 0.13 -0.00 -0.10 -0.00 0.02 0.00 -0.03 -0.05 -0.02 0.02 -0.03 -0.05 0.10 0.07 0.24 -0.02 -0.05 0.08 0.01 -0.09 0.17 -0.06 0.10 0.23 -0.11 0.13 0.20 0.03 0.02 0.32 0.06 -0.11 -0.02 0.03 0.23 -0.04 -0.09 -0.08 0.03 -0.10 -0.12 -0.12 -0.09 -0.04 -0.47 0.19 0.01 0.02 0.18 0.02 -0.01 -0.25 -0.08 -0.11 0.24 -0.05 -0.03 0.03 0.21 -0.10 -0.06 -0.03 -0.18 0.04 -0.16 -0.03 -0.04 -0.21 -0.12 -0.09 -0.03 0.03 -0.10 -0.02 0.00 0.01 -0.01 -0.03 0.03 0.00 0.02 -0.04 -0.02 -0.04 -0.01 0.01 0.01 0.02 0.07 0.20 -0.01 0.00 0.00 0.00 -0.01 0.02 0.01 0.06 -0.03 -0.03 0.00 0.04 0.02 -0.02 0.12 0.03 -0.00 0.00 0.58 -0.08 -0.55 -0.01 0.03 0.01 -0.13 -0.44 -0.14 -0.01 0.01 0.01 -0.08 -0.07 -0.20 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.07 -0.23 -0.13 -0.13 -0.12 -0.13 -0.10 -0.30 -0.08 -0.13 -0.02 -0.01 -0.09 0.23 -0.03 -0.01 0.22 -0.05 0.14 0.06 0.15 0.13 -0.09 0.20 0.26 0.03 0.00 0.18 0.07 -0.05 0.07 0.04 0.20 0.11 -0.06 0.15 -0.15 0.14 -0.02 -0.10 0.27 0.02 -0.14 -0.16 0.02 -0.28 -0.20 0.08 -0.02 0.15 -0.04 0.04 0.14 -0.03 0.19 0.10 -0.05 0.26 0.05 0.02 0.14 0.10 -0.07 0.06 -0.15 -0.09 -0.01 -0.09 0.07 -0.25 0.04 0.04 0.02 -0.09 0.01 0.03 0.07 0.05 -0.01 0.25 -0.02 0.13 0.21 -0.05 0.16 -0.03 -0.12 -0.12 0.35 0.09 -0.06 -0.15 0.11 -0.27 -0.29 0.07 0.06 -0.20 -0.04 -0.04 -0.25 -0.10 -0.20 0.08 -0.00 -0.11 0.13 -0.11 -0.02 0.00 0.01 -0.09 -0.03 -0.15 0.30 -0.11 0.20 0.02 0.00 -0.02 0.01 -0.03 -0.05 -0.01 0.04 -0.02 0.02 0.01 0.00 0.01 -0.17 -0.04 -0.03 0.04 0.04 0.04 0.01 0.09 -0.14 0.02 0.07 0.33 0.04 -0.31 -0.01 -0.06 -0.04 0.43 0.57 0.15 0.02 -0.01 -0.01 -0.02 -0.04 -0.05 -0.04 0.00 0.02 0.00 0.02 -0.02 0.05 0.15 -0.06 0.06 0.20 -0.02 0.46 -0.35 0.46 -0.11 -0.05 0.06 -0.09 0.03 0.03 0.11 -0.29 -0.01 -0.01 0.01 -0.04 -0.03 -0.11 0.12 0.07 -0.02 0.00 -0.01 0.01 -0.00 -0.05 -0.00 -0.01 0.05 -0.08 0.03 -0.13 -0.01 0.05 -0.19 -0.02 0.05 -0.11 0.00 0.02 -0.04 0.03 0.04 0.11 -0.10 0.00 0.14 0.05 -0.31 -0.02 0.00 -0.06 -0.01 0.07 0.02 0.29 -0.43 0.38 0.18 0.02 -0.05 -0.09 0.00 0.00 -0.14 -0.03 -0.01 0.06 0.01 0.03 0.04 -0.23 0.13 -0.00 -0.15 -0.01 0.00 -0.16 -0.01 -0.07 0.02 0.07 -0.10 -0.12 0.09 -0.04 0.06 0.02 -0.24 -0.22 -0.07 0.18 0.09 -0.04 0.26 0.11 -0.03 -0.18 0.05 0.04 -0.12 0.16 -0.20 -0.12 -0.03 -0.03 -0.07 -0.06 0.04 0.25 -0.37 0.36 -0.04 -0.07 0.05 0.15 -0.05 0.04 0.09 0.00 -0.05 0.02 0.04 0.02 0.01 -0.33 -0.05 -0.05 0.12 -0.02 -0.05 0.12 -0.05 -0.28 0.05 0.15 -0.18 0.13 0.11 0.18 -0.01 -0.01 -0.06 -0.46 -0.15 -0.05 -0.05 0.00 0.00 -0.03 0.00 0.02 -0.01 0.02 0.05 0.04 -0.08 -0.05 -0.00 0.02 -0.05 0.19 0.20 -0.25 -0.27 0.17 -0.01 0.00 -0.01 0.02 -0.04 -0.06 -0.09 -0.30 0.07 0.02 -0.02 -0.00 0.02 0.36 0.38 -0.01 0.01 0.01 0.02 0.00 0.04 0.45 -0.07 -0.16 0.03 0.06 -0.04 0.04 -0.02 -0.04 0.09 0.10 0.00 -0.01 -0.00 0.00 -0.02 -0.02 -0.02 -0.00 0.01 -0.01 -0.05 0.13 -0.28 -0.00 0.00 -0.01 0.07 -0.04 0.07 0.03 -0.04 0.03 -0.01 0.24 -0.11 -0.06 -0.10 -0.32 0.02 0.03 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.02 -0.01 -0.03 0.00 0.27 -0.14 0.36 -0.03 0.02 -0.02 0.02 0.56 -0.05 0.02 0.01 0.01 -0.34 0.10 0.06 0.00 0.00 -0.02 -0.32 -0.08 0.07 0.01 -0.01 0.00 -0.05 -0.06 0.10 -0.00 0.00 -0.02 -0.01 0.13 0.11 -0.04 -0.25 0.17 -0.08 -0.13 -0.22 0.01 -0.00 -0.02 -0.23 0.52 0.24 -0.02 -0.02 -0.01 -0.01 0.12 -0.02 0.00 0.00 0.00 -0.05 0.02 0.01 0.08 0.07 -0.17 0.01 -0.03 -0.00 -0.00 -0.01 -0.00 -0.02 0.02 0.01 0.00 0.01 0.01 0.06 0.03 0.03 -0.00 -0.01 -0.01 0.50 -0.13 0.30 -0.01 0.00 -0.00 0.12 -0.09 0.14 -0.09 0.03 -0.05 0.01 -0.35 0.22 0.14 0.10 -0.38 0.08 0.02 -0.09 -0.00 -0.00 0.01 0.00 -0.02 -0.05 0.01 -0.00 0.02 -0.16 0.06 0.13 -0.04 0.01 0.01 0.12 -0.04 -0.09 0.02 -0.02 -0.00 -0.45 0.23 0.11 -0.03 -0.00 -0.00 0.46 0.13 -0.12 -0.01 0.02 -0.00 0.02 0.04 -0.07 -0.04 0.01 -0.01 0.09 -0.31 -0.06 0.43 0.05 0.12 0.03 0.18 -0.00 0.14 0.15 -0.14 0.03 0.05 -0.03 -0.00 -0.02 -0.01 0.00 0.26 0.14 -0.01 0.02 0.02 -0.07 0.04 -0.25 0.23 -0.05 -0.09 0.02 -0.32 0.00 0.01 -0.00 0.00 -0.25 0.06 0.04 0.02 -0.00 0.01 -0.19 -0.06 0.04 0.01 0.01 -0.01 -0.23 -0.13 0.29 -0.03 -0.01 0.01 -0.08 -0.20 -0.27 0.40 0.17 0.02 -0.02 -0.26 0.10 -0.10 -0.08 0.16 -0.04 0.04 0.03 -0.00 -0.02 -0.02 0.00 0.25 0.13 0.02 -0.02 -0.02 0.03 -0.03 0.32 0.20 -0.13 0.03 -0.05 0.36 0.02 -0.01 0.03 0.01 0.19 -0.15 -0.06 -0.03 -0.00 -0.01 0.33 0.10 -0.07 0.00 0.02 -0.01 0.00 -0.03 0.09 0.02 0.01 -0.02 0.00 0.20 0.13 -0.13 -0.26 0.14 0.09 0.05 0.31 -0.08 -0.07 0.10 0.45 0.26 -0.43 -0.02 -0.02 0.02 -0.01 0.12 -0.05 0.00 0.00 -0.00 0.04 -0.02 0.01 0.07 0.05 -0.11 -0.01 0.06 0.01 -0.01 -0.00 -0.01 0.16 -0.02 -0.02 -0.01 -0.01 -0.02 0.08 0.03 -0.00 -0.01 0.00 0.01 -0.27 -0.14 0.30 0.01 0.01 -0.01 -0.06 0.11 -0.05 -0.07 -0.04 0.01 -0.00 0.04 -0.03 0.00 -0.02 -0.06 0.11 0.13 -0.11 -0.01 -0.00 -0.04 -0.00 0.16 0.03 -0.00 0.00 0.01 0.03 -0.01 -0.07 0.05 -0.60 0.69 0.01 -0.04 -0.01 0.01 -0.00 0.00 -0.08 0.02 0.01 0.00 0.00 0.00 -0.06 -0.01 0.03 -0.02 0.00 0.01 0.19 0.01 -0.00 -0.02 -0.01 0.02 -0.07 -0.07 -0.13 0.12 0.17 -0.08 0.03 0.04 0.13 -0.11 -0.14 -0.09 0.25 0.19 -0.24 -0.00 -0.01 0.01 0.00 0.12 0.02 -0.01 0.00 0.02 0.33 -0.12 -0.33 0.07 0.13 -0.21 0.03 0.00 -0.03 0.01 0.01 0.01 -0.09 -0.02 0.00 -0.01 0.01 -0.00 -0.02 0.02 0.05 -0.03 -0.03 0.02 0.45 0.17 -0.37 -0.01 0.00 0.01 0.03 -0.08 0.01 0.03 0.05 -0.02 -0.05 0.05 -0.24 0.30 0.36 0.14 0.29 0.12 -0.26 -0.00 -0.01 0.01 0.00 0.08 0.00 0.01 -0.01 -0.03 -0.39 0.13 0.42 0.05 0.04 -0.08 -0.07 0.02 0.05 -0.01 -0.01 -0.00 0.04 -0.00 -0.00 0.03 -0.00 -0.00 -0.20 -0.07 0.02 -0.02 -0.01 0.03 0.20 0.11 -0.23 -0.01 0.01 -0.01 0.21 -0.18 0.23 -0.03 -0.04 0.02 0.17 0.17 0.50 0.34 0.43 0.19 -0.18 0.04 0.15 0.00 0.00 -0.00 -0.00 -0.02 -0.01 -0.02 -0.02 -0.00 0.23 -0.12 -0.09 -0.01 -0.05 0.07 -0.06 0.19 0.03 -0.02 -0.01 -0.01 0.12 0.03 -0.00 -0.01 -0.00 -0.02 0.00 0.01 0.01 -0.00 -0.01 -0.02 0.17 -0.00 -0.03 0.01 -0.01 0.01 -0.33 0.29 -0.34 0.02 0.02 -0.01 0.21 0.27 0.53 -0.03 -0.08 -0.11 -0.15 0.03 0.13 0.00 -0.00 -0.00 0.00 0.01 0.01 0.01 0.01 -0.01 -0.30 0.12 0.23 0.01 0.04 -0.05 0.00 -0.11 0.01 0.02 -0.01 0.01 -0.14 -0.02 0.02 0.01 -0.01 -0.02 -0.13 -0.05 0.02 -0.01 -0.01 -0.02 0.13 -0.01 -0.00 0.02 -0.01 0.01 -0.39 0.36 -0.39 -0.03 -0.02 0.01 -0.08 -0.11 -0.19 0.37 0.40 0.04 0.03 -0.05 -0.03 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.02 -0.02 0.01 0.26 -0.12 -0.18 0.00 0.05 -0.06 -0.02 0.15 -0.00 0.01 -0.03 0.01 -0.16 0.01 0.03 -0.01 0.00 0.01 0.10 0.03 -0.02 0.01 0.01 0.00 -0.15 -0.04 0.09 -0.00 0.00 0.00 -0.01 -0.03 -0.04 0.02 -0.01 0.02 0.00 -0.11 0.03 0.00 -0.00 -0.01 0.03 -0.15 -0.05 -0.04 0.04 0.03 -0.01 -0.50 -0.36 -0.00 0.00 -0.00 0.01 -0.00 0.01 0.70 -0.19 -0.09 -0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.08 -0.02 0.03 -0.01 0.01 -0.00 0.12 -0.04 0.09 -0.02 -0.04 -0.02 -0.01 0.39 0.36 0.31 0.24 -0.09 -0.00 -0.06 0.02 -0.08 -0.07 0.51 0.01 -0.07 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.19 -0.07 0.19 -0.01 -0.01 0.01 -0.04 -0.18 0.04 0.02 -0.01 -0.04 -0.31 0.23 0.09 0.00 0.00 -0.00 -0.03 -0.00 0.01 -0.00 0.01 -0.00 0.04 -0.02 0.04 -0.01 -0.02 -0.01 -0.01 0.18 0.17 0.15 0.12 -0.04 -0.02 0.66 -0.20 0.00 -0.01 -0.02 -0.01 0.08 0.01 -0.01 0.01 0.00 -0.00 -0.08 -0.06 0.01 -0.02 0.01 -0.23 0.07 -0.18 0.13 -0.05 -0.00 0.04 0.22 -0.04 -0.00 0.00 0.00 0.02 -0.01 -0.00 -0.02 -0.05 0.02 0.44 0.09 -0.18 0.00 -0.01 0.00 -0.02 0.03 -0.07 -0.01 -0.03 -0.01 -0.02 0.29 0.28 0.22 0.17 -0.07 0.02 -0.32 0.10 0.04 0.03 -0.18 0.04 -0.16 -0.04 0.00 -0.00 -0.00 0.00 0.04 0.03 0.02 -0.03 0.03 -0.34 0.14 -0.38 -0.07 0.02 0.01 0.06 0.39 -0.07 -0.01 0.00 0.01 0.13 -0.08 -0.03 0.02 0.02 -0.01 -0.26 -0.06 0.09 -0.01 0.01 -0.00 0.09 -0.05 0.11 0.01 0.02 0.01 0.03 -0.24 -0.22 -0.18 -0.13 0.05 0.01 -0.06 0.03 -0.11 -0.12 0.54 -0.03 0.11 0.03 -0.00 0.00 -0.00 -0.00 -0.01 -0.01 0.02 -0.03 0.02 -0.30 0.11 -0.29 0.02 -0.00 -0.00 0.04 0.33 -0.05 0.03 -0.00 -0.04 -0.34 0.23 0.09 0.01 0.00 -0.00 -0.07 -0.02 0.02 0.01 -0.01 0.00 -0.08 0.03 -0.07 -0.01 -0.01 -0.00 -0.01 0.13 0.10 0.10 0.08 -0.03 0.01 -0.18 0.06 0.03 0.02 -0.09 -0.15 0.60 0.16 -0.01 0.01 0.00 -0.00 -0.07 -0.07 -0.00 0.00 0.00 0.02 -0.00 -0.00 0.16 -0.08 0.02 0.00 -0.01 -0.00 -0.00 0.00 0.01 0.05 -0.04 -0.02 0.01 0.01 -0.01 -0.11 -0.02 0.05 0.04 -0.04 0.01 -0.50 0.16 -0.39 -0.04 -0.02 0.02 0.64 0.32 -0.35 -0.02 0.03 0.05 -0.28 0.02 0.09 0.35 -0.29 0.01 -0.02 -0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.09 -0.24 -0.00 0.02 0.05 0.03 0.02 -0.00 0.02 -0.02 0.02 0.00 0.00 0.02 -0.04 0.02 -0.00 -0.01 0.01 -0.03 0.01 0.00 -0.00 -0.00 0.00 0.06 0.03 -0.02 -0.01 0.01 0.39 0.19 -0.21 -0.01 0.02 0.03 0.73 -0.06 -0.23 -0.10 0.09 -0.01 0.04 -0.00 0.04 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.02 0.00 0.14 0.35 0.01 0.01 0.03 0.01 -0.02 -0.01 -0.02 0.01 -0.01 0.00 0.01 -0.00 -0.00 -0.05 0.00 0.02 -0.02 0.07 -0.01 -0.00 0.00 -0.00 0.01 -0.03 -0.02 0.02 0.01 -0.01 -0.27 -0.14 0.15 0.01 -0.02 -0.03 0.45 -0.05 -0.14 0.58 -0.49 0.04 0.02 -0.00 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 -0.00 -0.09 -0.25 -0.00 -0.01 -0.01 -0.01 0.03 -0.00 0.03 -0.04 0.03 0.00 -0.02 0.03 -0.05 -0.03 0.00 0.01 -0.02 0.03 -0.01 -0.00 0.00 -0.00 0.00 -0.04 -0.02 0.00 0.00 -0.00 -0.07 -0.03 0.04 0.00 -0.00 -0.01 -0.27 0.04 0.08 0.33 -0.28 0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 0.31 0.78 0.02 -0.00 -0.01 -0.00 -0.06 -0.02 -0.05 -0.02 0.02 0.00 -0.01 0.02 -0.04 0.02 -0.00 -0.01 0.02 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.05 -0.02 0.03 0.00 0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.11 0.00 -0.12 -0.01 -0.04 -0.03 -0.18 -0.01 -0.02 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.29 0.71 0.56 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.01 0.01 0.01 -0.16 -0.07 0.00 0.00 -0.00 -0.03 -0.01 0.02 -0.00 0.01 0.01 0.09 -0.01 -0.03 -0.00 0.00 -0.00 -0.49 -0.02 -0.52 0.00 -0.00 0.00 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.02 -0.01 0.03 -0.04 0.01 0.01 0.62 0.31 0.00 0.00 -0.00 -0.04 -0.02 0.02 -0.00 0.02 0.02 0.00 0.00 0.00 -0.00 0.00 0.00 0.47 -0.02 0.49 -0.00 -0.01 -0.01 -0.05 -0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.01 0.00 0.08 0.17 0.14 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.03 -0.04 -0.05 -0.02 0.63 0.28 0.00 -0.01 -0.01 0.00 -0.00 -0.01 -0.05 0.12 0.15 0.00 0.00 -0.00 0.05 -0.04 -0.02 0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 0.03 0.00 0.03 -0.01 0.02 -0.06 0.06 -0.33 0.92 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 0.02 -0.03 -0.05 -0.05 -0.04 0.01 -0.26 0.57 0.74 -0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.10 -0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.02 -0.00 -0.02 0.00 -0.00 0.01 -0.01 0.07 -0.19 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 -0.01 0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 -0.04 -0.01 -0.04 0.01 0.08 -0.02 0.00 0.00 0.00 0.70 0.06 0.70 0.00 -0.00 0.00 -0.00 0.01 -0.04 0.00 -0.00 0.00 -0.02 0.05 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.03 -0.06 -0.07 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.06 -0.01 -0.01 0.97 -0.03 0.06 0.00 -0.00 0.00 0.00 0.00 0.00 0.03 0.14 0.11 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.01 -0.01 0.00 0.00 -0.00 -0.00 -0.00 0.02 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.06 -0.02 0.03 0.00 -0.00 0.00 0.01 0.00 0.01 -0.00 -0.00 -0.00 0.02 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 0.00 0.00 0.00 0.00 -0.04 -0.00 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.06 0.01 -0.33 0.91 -0.24 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 298.150 1.00000 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 15.99491 1.00783 1.00783 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 1.00783 1.00783 15.99491 1.00783 15.99491 1.00783 15.99491 1.00783 108.06339 1023.08938 1592.44331 2304.37730 0.99983 -0.01803 0.00313 0.01803 0.99984 -0.00153 -0.0031 0.00159 0.99999 asymmetric 1 0.08466 0.05439 0.03759 1.76401 1.13332 0.78318 391382.9 43.89 57.20 72.10 87.04 101.97 192.67 225.36 238.76 264.52 279.78 305.38 350.32 382.94 416.12 449.20 459.72 470.15 532.29 626.89 677.16 710.15 737.84 785.38 799.25 943.76 1114.12 1135.36 1317.98 1355.88 1490.61 2344.49 2371.92 2389.33 2399.45 2435.03 2478.47 4674.43 4789.51 4854.31 4943.24 5205.37 5299.26 5350.38 5584.95 5588.07 5596.43 5605.14 5611.54 0.149070 0.164403 0.165347 0.106622 -458.691846 -458.676513 -458.675569 -458.734294 103.164 49.978 123.597 0.000 0.000 0.000 0.889 2.981 39.949 0.889 2.981 29.708 101.387 44.017 53.940 1 0.594 1.984 5.796 2 0.594 1.981 5.271 3 0.595 1.978 4.813 4 0.597 1.973 4.441 5 0.598 1.968 4.129 6 0.613 1.919 2.889 7 0.620 1.895 2.590 8 0.624 1.884 2.481 9 0.631 1.862 2.289 10 0.635 1.848 2.185 11 0.643 1.822 2.024 12 0.659 1.774 1.777 13 0.672 1.735 1.621 14 0.686 1.694 1.479 15 0.701 1.650 1.351 16 0.705 1.636 1.313 17 0.710 1.622 1.276 18 0.742 1.534 1.080 19 0.796 1.392 0.840 20 0.828 1.315 0.736 21 0.849 1.264 0.674 22 0.868 1.222 0.627 23 0.901 1.149 0.553 24 0.911 1.128 0.533 0.906352e-49 -49.042703 -112.924998 0.334666e+20 19.524612 44.957080 0.295947e-62 -62.528786 -143.977851 1 0.678753e+01 0.831712 1.915087 2 0.520419e+01 0.716353 1.649463 3 0.412520e+01 0.615445 1.417115 4 0.341324e+01 0.533167 1.227662 5 0.290957e+01 0.463829 1.068005 6 0.152090e+01 0.182099 0.419299 7 0.129199e+01 0.111259 0.256183 8 0.121602e+01 0.084939 0.195580 9 0.109100e+01 0.037825 0.087095 10 0.102754e+01 0.011801 0.027172 11 0.934932e+00 -0.029220 -0.067281 12 0.804032e+00 -0.094727 -0.218116 13 0.727532e+00 -0.138148 -0.318097 14 0.661494e+00 -0.179474 -0.413254 15 0.604887e+00 -0.218325 -0.502713 16 0.588491e+00 -0.230261 -0.530194 17 0.572931e+00 -0.241898 -0.556990 18 0.492121e+00 -0.307928 -0.709030 19 0.398108e+00 -0.399999 -0.921031 20 0.358190e+00 -0.445887 -1.026692 21 0.334878e+00 -0.475114 -1.093989 22 0.316817e+00 -0.499191 -1.149430 23 0.288631e+00 -0.539656 -1.242605 24 0.281006e+00 -0.551285 -1.269380 0.109277e+07 6.038529 13.904226 1 0.730592e+01 0.863675 1.988685 2 0.572815e+01 0.758014 1.745393 3 0.465539e+01 0.667956 1.538026 4 0.394967e+01 0.596560 1.373631 5 0.345222e+01 0.538098 1.239017 6 0.210098e+01 0.322421 0.742402 7 0.188537e+01 0.275395 0.634121 8 0.181480e+01 0.258829 0.595975 9 0.170012e+01 0.230479 0.530697 10 0.164274e+01 0.215568 0.496364 11 0.156023e+01 0.193190 0.444836 12 0.144682e+01 0.160414 0.369368 13 0.138278e+01 0.140754 0.324097 14 0.132920e+01 0.123591 0.284578 15 0.128479e+01 0.108831 0.250592 16 0.127222e+01 0.104562 0.240762 17 0.126043e+01 0.100518 0.231451 18 0.120156e+01 0.079745 0.183619 19 0.113913e+01 0.056574 0.130267 20 0.111506e+01 0.047299 0.108909 21 0.110178e+01 0.042096 0.096930 22 0.109192e+01 0.038192 0.087941 23 0.107733e+01 0.032348 0.074484 24 0.107355e+01 0.030824 0.070975 0.100000e+01 0.000000 0.000000 0.441542e+08 7.644972 17.603198 0.693603e+06 5.841111 13.449656 gas ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6349 1.2456 1.5489 2.0866 -28.2329 -36.5714 -40.1734 -6.5347 3.0081 -0.2534 6.7596 -1.5788 -5.1808 -6.5347 3.0081 -0.2534 -25.6215 -14.1762 7.1674 7.8927 -1.3123 15.0931 -0.0991 16.4908 -5.2486 -10.5382 -652.3122 -523.2621 -132.4531 -16.6551 95.2663 -71.9160 -13.5545 -15.3146 4.4612 -230.2753 -180.5572 -104.2919 14.0983 -4.6734 -6.9492 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.840916 1.419E-9 9.536E-6 0.1490699 0.1644029 -458.6765131 -458.6755689 -458.7342939 7.497475,-2.8186627,-4.6788123,1.8003048,1.7599009,0.1211115 C01 [X(H12O6)] -0.181113 -0.7400927 -0.3055563 -0.8046528 0.0042682 -0.1125072 0.029423 -0.61888 0.0819976 -0.1276102 0.0561978 -0.9360294 0.4135136 -0.0024807 0.2657032 0.0139649 0.2075518 -0.008371 0.3028725 -0.0432627 0.949302 0.3225959 0.0134162 -0.0113832 -0.0093123 0.179081 -0.005607 -0.0090127 0.0436096 0.2941875 0.7634528 0.1259688 0.350033 0.1494098 0.3234375 0.127546 0.3731994 0.1384874 0.4734841 0.9120691 0.2596337 0.0210694 0.2476989 0.3894566 -0.0434184 -0.0030417 -0.0415143 0.2375857 0.5295184 -0.0137845 -0.0336888 -0.0686857 0.3129644 -0.0310268 -0.0392861 -0.0214285 0.2980902 -0.7044589 0.1528388 0.0970738 0.1926167 -0.6960018 0.0981525 0.133374 0.0528455 -0.6115447 0.2080869 -0.0208598 -0.0676783 -0.0801713 0.2908462 -0.0302519 -0.0749325 -0.0028639 0.3040994 -0.7211585 -0.1669023 -0.0940719 -0.1512679 -0.806405 0.1622145 -0.1402388 0.1620326 -0.7589198 0.2320455 -0.0116592 0.0416301 0.0106844 0.6477855 -0.3413177 0.0516374 -0.3248741 0.6047714 0.3853045 -0.2099392 0.0135215 -0.217221 0.5214947 -0.0930293 -0.0018211 -0.0815775 0.2976242 0.1972177 0.0395246 0.0447242 0.0068028 0.2847908 0.0074632 0.0871606 -0.0096104 0.3153434 -0.941804 -0.1252029 -0.1241495 -0.1406337 -0.628807 0.1570068 -0.1619817 0.1357045 -0.7749024 0.2813412 -0.0002283 -0.0163259 0.0240199 0.2944796 -0.0939518 0.0203684 -0.0641286 0.2350507 -0.8176273 -0.0211625 -0.2058919 -0.0329909 -0.7924862 0.0337193 -0.2663178 -0.0191855 -0.7374178 0.2711022 -0.0283817 0.0045517 -0.0359765 0.3085385 0.0532331 0.0539271 0.0925413 0.2160696 -0.8484605 -0.0665828 -0.1269702 -0.0536755 -0.6759307 0.0072405 -0.1524619 -0.0038208 -0.74518 0.321914 0.0715336 -0.0456401 0.1153144 0.4580843 -0.0815996 -0.0458351 -0.0691523 0.338386 56.5390659|1.6562407|50.504654|3.5234618|-3.2244761|50.6665856 0.000008911 -0.000009872 -0.000005051 0.000003272 -0.000002377 0.000022806 -0.000004065 0.000002845 -0.000002784 -0.000008265 -0.000008218 -0.000000100 -0.000004584 -0.000007881 0.000010457 0.000018235 0.000006844 -0.000000035 -0.000006481 -0.000014140 -0.000000471 -0.000000980 0.000001743 -0.000000383 -0.000012675 0.000005490 -0.000010981 0.000014611 -0.000009032 0.000011949 -0.000005202 0.000017759 -0.000002893 0.000003140 0.000000811 -0.000000676 0.000006296 -0.000001812 -0.000019677 -0.000005858 0.000004312 0.000001511 -0.000000260 0.000017267 -0.000010803 0.000004544 -0.000001467 0.000004041 -0.000024967 -0.000013341 0.000000803 0.000014329 0.000011070 0.000002286 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:-1.3298,-1.3567,-.7877;-.9941,-1.468,.1396;-1.4906,-2.2421,-1.1262;1.377,1.3548,-.6988;.5551,-1.1964,1.7629;-.7077,1.3732,-1.6653;-2.5959,1.1222,-1.088;-3.4265,1.2027,-1.5644;2.0754,-.4296,1.8415;2.1614,.3073,1.1915;-2.4343,.1686,-.9675;2.8758,-.9558,1.7639;-.3456,-1.5961,1.6828;-.8547,-1.2487,2.4209;2.078,1.5187,-.0207;2.7789,2.0124,-.4529;.1369,.9052,-1.7804;-.1221,-.0169,-1.615; 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:-1.3298,-1.3567,-.7877;-.9941,-1.468,.1396;-1.4906,-2.2421,-1.1262;1.377,1.3548,-.6988;.5551,-1.1964,1.7629;-.7077,1.3732,-1.6653;-2.5959,1.1222,-1.088;-3.4265,1.2027,-1.5644;2.0754,-.4296,1.8415;2.1614,.3073,1.1915;-2.4343,.1686,-.9675;2.8758,-.9558,1.7639;-.3456,-1.5961,1.6828;-.8547,-1.2487,2.4209;2.078,1.5187,-.0207;2.7789,2.0124,-.4529;.1369,.9052,-1.7804;-.1221,-.0169,-1.615; 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 CONF61 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 30 282.1875145003 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) -0.0126250080 0.000000 0.992497 0.000000 0.961452 1.564681 0.000000 3.832413 3.780635 4.619980 0.000000 3.175593 2.260262 3.691311 3.639288 0.000000 2.934212 3.378151 3.738201 2.297942 4.466544 0.000000 2.799717 3.283614 3.541483 3.998728 4.840702 1.990375 0.000000 3.398474 3.994056 3.975695 4.883193 5.716547 2.725934 0.960825 0.000000 4.400889 3.660088 4.980871 3.181996 1.704566 4.826327 5.728134 6.673444 0.000000 4.344529 3.770295 5.020834 2.299064 2.273329 4.186775 5.337822 6.294490 0.986407 0.000000 1.891842 2.445136 2.593780 4.000674 4.272609 2.217850 0.974632 1.552334 5.346607 5.079493 0.000000 4.935477 4.228076 5.391977 3.694637 2.333174 5.479531 6.510861 7.446803 0.960948 1.559946 6.076394 0.000000 2.670095 1.678786 3.101469 4.164979 0.988616 4.489667 4.486661 5.279067 2.692035 3.185800 3.808035 3.285415 0.000000 3.245368 2.296006 3.738083 4.635825 1.556617 4.857170 4.578723 5.338989 3.097121 3.609631 3.998131 3.799215 0.961578 0.000000 4.524326 4.287589 5.301043 0.988962 3.587790 3.238207 4.810583 5.725515 2.695122 1.715736 4.804152 3.153482 4.298515 4.713804 0.000000 5.323980 5.167159 6.064922 1.567861 4.489088 3.746337 5.484960 6.355911 3.423858 2.448004 5.553557 3.705935 5.229234 5.665371 0.960167 0.000000 2.872761 3.255341 3.603087 1.705862 4.140839 0.972433 2.827494 3.582231 4.319439 3.645287 2.795378 4.850471 4.299124 4.824162 2.690882 3.157283 0.000000 1.984423 2.438140 2.657656 2.229068 3.641485 1.509280 2.774009 3.522566 4.116684 3.632665 2.408284 4.613733 3.663219 4.282776 3.121013 3.726234 0.971977 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:-1.3892,1.2227,.8798;-.5892,1.6266,.4532;-1.6269,1.7992,1.6116;.6517,-1.9278,.1077;1.5649,1.5789,-.2297;-1.6112,-1.5557,-.0373;-2.835,-.2968,-.9748;-3.7937,-.2496,-1.0177;2.7973,.4017,-.2002;2.4417,-.5184,-.2008;-2.546,.4249,-.387;3.4671,.4343,.4881;.8111,2.2179,-.2592;.7637,2.5275,-1.1684;1.5915,-2.0086,-.1895;1.8884,-2.8898,.0497;-.9309,-1.6044,.6559;-.9688,-.7104,1.0354; 1.7640113 1.1333158 0.7831796 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= 6.58D-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 -458.840915978036 -458.840915978 1 4.573804936554e+02 -1.650086327211e+03 4.516900280848e+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. PT27.100S Fri Sep 30 02:31:01 2022 -19.13636 -19.12734 -19.12423 -19.12380 -19.11797 -19.11424 -1.03113 -1.02019 -1.01616 -1.00893 -1.00369 -0.99547 -0.55244 -0.54455 -0.54032 -0.53940 -0.53064 -0.51823 -0.43912 -0.42787 -0.40751 -0.38830 -0.38263 -0.35947 -0.33479 -0.32652 -0.32373 -0.31868 -0.31274 -0.31128 0.00194 0.02878 0.04114 0.05346 0.06373 0.09175 0.11331 0.11895 0.12215 0.12654 0.13663 0.14843 0.16437 0.16740 0.17292 0.18219 0.19167 0.19909 0.20862 0.21895 0.22762 0.23057 0.23292 0.25501 0.26000 0.26988 0.27757 0.28107 0.29433 0.30144 0.30958 0.31590 0.33555 0.34134 0.39881 0.42458 0.48256 0.49215 0.50246 0.51288 0.52268 0.55156 0.56670 0.58723 0.59898 0.61493 0.61972 0.62839 0.89499 0.93800 0.94518 0.95438 0.96265 0.98223 0.99340 1.01032 1.01341 1.02522 1.03584 1.04061 1.05126 1.07593 1.07849 1.08398 1.09430 1.13071 1.20006 1.22019 1.25632 1.27634 1.28651 1.29871 1.30295 1.32437 1.33053 1.35049 1.36676 1.37523 1.39531 1.40986 1.42595 1.43430 1.48218 1.51791 1.56007 1.56616 1.60000 1.60453 1.62749 1.63991 1.70490 1.72944 1.77400 1.79369 1.81122 1.84229 2.01507 2.01801 2.02425 2.02805 2.03638 2.14011 2.20327 2.26679 2.30768 2.31752 2.33256 2.35360 2.43746 2.45154 2.46648 2.50044 2.50486 2.59967 2.64928 2.67821 2.69083 2.72553 2.74399 2.79349 3.07158 3.09352 3.10176 3.11796 3.12196 3.13009 3.13446 3.14466 3.15879 3.18186 3.18594 3.20195 3.29531 3.30579 3.30863 3.31715 3.31940 3.39097 3.66028 3.67734 3.70231 3.71100 3.73917 3.75347 3.88006 3.89075 3.90656 3.90778 3.91698 3.92292 4.95003 4.96836 4.97985 4.98403 4.99068 5.00651 5.34763 5.37509 5.38281 5.39983 5.42611 5.45874 5.64315 5.64722 5.65582 5.66028 5.67071 5.68095 49.85707 49.87141 49.87731 49.90185 49.91511 49.92520 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 -0.766761 0.451364 0.292583 0.436615 0.436149 0.338973 -0.624603 0.269135 -0.708126 0.440107 0.352820 0.269662 -0.697577 0.267742 -0.729770 0.282565 -0.642721 0.331844 0.00000 -0.6349 1.2456 1.5489 2.0866 -28.2329 -36.5714 -40.1734 -6.5347 3.0081 -0.2534 6.7596 -1.5788 -5.1808 -6.5347 3.0081 -0.2534 -25.6215 -14.1762 7.1674 7.8927 -1.3123 15.0931 -0.0991 16.4908 -5.2486 -10.5382 -652.3120 -523.2621 -132.4530 -16.6551 95.2663 -71.9160 -13.5545 -15.3146 4.4612 -230.2752 -180.5572 -104.2919 14.0982 -4.6734 -6.9492 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-099 LAMSABHI 30-Sep-2022 0 Wavefunction 6Agua-solo CONF61 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.840916 RMSD=1.701e-09 Dipole=-0.1811129,-0.7400928,-0.3055566 Quadrupole=7.4974771,-2.8186652,-4.6788119,1.800305,1.759902,0.1211116 PG=C01 [X(H12O6)] 0 -1.3298054092 -1.3567421621 -0.7877285272 0 -0.994052287 -1.4679969526 0.1396026777 0 -1.4906048298 -2.242148838 -1.126237598 0 1.3769995573 1.354841901 -0.6987838594 0 0.5550681498 -1.1963816694 1.76294354 0 -0.7077323477 1.3731940674 -1.6652681227 0 -2.5959388033 1.122204945 -1.0879691993 0 -3.4264549327 1.2026550977 -1.5643679459 0 2.0754258062 -0.4296420673 1.8414752896 0 2.1614175264 0.3073092343 1.1914704226 0 -2.4343125431 0.1686439681 -0.9675312663 0 2.8758014848 -0.9557678765 1.763941776 0 -0.3455942003 -1.5960614485 1.6827895156 0 -0.8547096992 -1.2486545437 2.4208561129 0 2.0779629891 1.5187157229 -0.0206684509 0 2.7789195211 2.0123917036 -0.4529466616 0 0.1368629057 0.9051818119 -1.7803712982 0 -0.1221433044 -0.0169457661 -1.6150339043 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:-1.3298,-1.3567,-.7877;-.9941,-1.468,.1396;-1.4906,-2.2421,-1.1262;1.377,1.3548,-.6988;.5551,-1.1964,1.7629;-.7077,1.3732,-1.6653;-2.5959,1.1222,-1.088;-3.4265,1.2027,-1.5644;2.0754,-.4296,1.8415;2.1614,.3073,1.1915;-2.4343,.1686,-.9675;2.8758,-.9558,1.7639;-.3456,-1.5961,1.6828;-.8547,-1.2487,2.4209;2.078,1.5187,-.0207;2.7789,2.0124,-.4529;.1369,.9052,-1.7804;-.1221,-.0169,-1.615; 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 CONF61 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 30 282.1875145003 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) -0.0126250080 0.000000 0.992497 0.000000 0.961452 1.564681 0.000000 3.832413 3.780635 4.619980 0.000000 3.175593 2.260262 3.691311 3.639288 0.000000 2.934212 3.378151 3.738201 2.297942 4.466544 0.000000 2.799717 3.283614 3.541483 3.998728 4.840702 1.990375 0.000000 3.398474 3.994056 3.975695 4.883193 5.716547 2.725934 0.960825 0.000000 4.400889 3.660088 4.980871 3.181996 1.704566 4.826327 5.728134 6.673444 0.000000 4.344529 3.770295 5.020834 2.299064 2.273329 4.186775 5.337822 6.294490 0.986407 0.000000 1.891842 2.445136 2.593780 4.000674 4.272609 2.217850 0.974632 1.552334 5.346607 5.079493 0.000000 4.935477 4.228076 5.391977 3.694637 2.333174 5.479531 6.510861 7.446803 0.960948 1.559946 6.076394 0.000000 2.670095 1.678786 3.101469 4.164979 0.988616 4.489667 4.486661 5.279067 2.692035 3.185800 3.808035 3.285415 0.000000 3.245368 2.296006 3.738083 4.635825 1.556617 4.857170 4.578723 5.338989 3.097121 3.609631 3.998131 3.799215 0.961578 0.000000 4.524326 4.287589 5.301043 0.988962 3.587790 3.238207 4.810583 5.725515 2.695122 1.715736 4.804152 3.153482 4.298515 4.713804 0.000000 5.323980 5.167159 6.064922 1.567861 4.489088 3.746337 5.484960 6.355911 3.423858 2.448004 5.553557 3.705935 5.229234 5.665371 0.960167 0.000000 2.872761 3.255341 3.603087 1.705862 4.140839 0.972433 2.827494 3.582231 4.319439 3.645287 2.795378 4.850471 4.299124 4.824162 2.690882 3.157283 0.000000 1.984423 2.438140 2.657656 2.229068 3.641485 1.509280 2.774009 3.522566 4.116684 3.632665 2.408284 4.613733 3.663219 4.282776 3.121013 3.726234 0.971977 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:-1.3892,1.2227,.8798;-.5892,1.6266,.4532;-1.6269,1.7992,1.6116;.6517,-1.9278,.1077;1.5649,1.5789,-.2297;-1.6112,-1.5557,-.0373;-2.835,-.2968,-.9748;-3.7937,-.2496,-1.0177;2.7973,.4017,-.2002;2.4417,-.5184,-.2008;-2.546,.4249,-.387;3.4671,.4343,.4881;.8111,2.2179,-.2592;.7637,2.5275,-1.1684;1.5915,-2.0086,-.1895;1.8884,-2.8898,.0497;-.9309,-1.6044,.6559;-.9688,-.7104,1.0354; 1.7640113 1.1333158 0.7831796 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= 6.58D-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 -458.840915978036 -458.840915978 1 4.573804936554e+02 -1.650086327211e+03 4.516900280848e+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 7.6301 162.49 0.0167 0.000 28 31 0.16132 28 32 0.11321 30 31 0.65141 -458.560514969 2 Singlet-A 7.6780 161.48 0.0193 0.000 29 31 0.63781 29 32 -0.23264 29 33 -0.10427 3 Singlet-A 7.8085 158.78 0.0553 0.000 28 31 0.62072 28 32 0.15772 28 33 -0.10668 30 31 -0.20903 4 Singlet-A 7.9132 156.68 0.0645 0.000 26 31 -0.42835 26 33 -0.14293 27 31 0.50755 5 Singlet-A 7.9663 155.64 0.0728 0.000 26 31 0.50235 26 32 -0.12844 27 31 0.38344 27 32 -0.21201 6 Singlet-A 8.0597 153.83 0.0654 0.000 25 31 0.66299 25 32 0.17023 25 34 0.11213 7 Singlet-A 8.3919 147.74 0.0080 0.000 29 31 0.28214 29 32 0.54445 29 33 0.26717 8 Singlet-A 8.4629 146.50 0.0179 0.000 28 31 -0.20596 28 32 0.18586 28 33 -0.17982 28 34 -0.15572 30 31 -0.10081 30 32 0.55003 30 34 -0.12418 9 Singlet-A 8.5532 144.96 0.0093 0.000 28 31 -0.16432 28 32 0.41178 28 33 -0.16421 28 34 -0.18981 29 33 0.11585 30 32 -0.37823 30 33 -0.23522 10 Singlet-A 8.6108 143.99 0.0133 0.000 24 31 -0.11915 26 31 0.15688 26 32 0.15031 27 31 0.25320 27 32 0.38480 27 33 0.10820 28 32 0.12306 29 32 0.14659 29 33 -0.26300 29 34 0.16918 29 35 -0.21594 11 Singlet-A 8.8006 140.88 0.0158 0.000 24 31 0.14914 26 32 -0.18815 27 32 0.23451 28 32 0.15916 28 33 -0.13578 29 32 -0.10191 29 33 0.10494 30 33 0.51420 12 Singlet-A 8.8090 140.75 0.0020 0.000 24 31 -0.23795 26 32 0.37300 26 33 -0.13183 26 34 0.14087 27 32 -0.23201 27 33 0.13616 28 32 0.13268 30 33 0.34221 13 Singlet-A 8.8225 140.53 0.0053 0.000 26 32 0.22255 27 32 0.32536 27 35 -0.14025 28 33 0.12572 29 32 -0.26662 29 33 0.40780 29 34 -0.15128 30 33 -0.12973 14 Singlet-A 8.9141 139.09 0.0011 0.000 24 31 0.51095 25 32 -0.15671 26 32 0.34411 28 33 -0.18499 15 Singlet-A 8.9730 138.18 0.0076 0.000 24 31 0.15333 27 33 -0.11516 28 32 0.38109 28 33 0.42248 28 34 0.19921 30 32 0.13468 30 34 0.18040 16 Singlet-A 9.0135 137.55 0.0089 0.000 24 31 0.18390 25 32 -0.10445 26 31 0.12068 26 32 -0.26480 26 33 -0.34533 26 35 0.21349 27 33 0.35484 27 34 -0.12600 27 35 -0.10318 17 Singlet-A 9.0827 136.51 0.0044 0.000 24 31 0.22481 25 31 -0.18820 25 32 0.56476 25 34 0.21339 25 35 0.10820 30 34 -0.12186 18 Singlet-A 9.1383 135.68 0.0127 0.000 26 33 0.42169 26 34 -0.16084 27 33 0.42577 27 34 -0.16299 27 35 0.11123 29 33 0.15986 29 35 -0.11116 19 Singlet-A 9.1788 135.08 0.0101 0.000 25 32 0.14035 28 33 -0.19646 30 34 0.64190 20 Singlet-A 9.3058 133.23 0.0053 0.000 25 33 0.20048 27 32 -0.12915 27 33 -0.14651 29 33 0.25868 29 34 0.37865 29 35 -0.36828 PT1209.700S Fri Sep 30 02:33:42 2022 -19.13636 -19.12734 -19.12423 -19.12380 -19.11797 -19.11424 -1.03113 -1.02019 -1.01616 -1.00893 -1.00369 -0.99547 -0.55244 -0.54455 -0.54032 -0.53940 -0.53064 -0.51823 -0.43912 -0.42787 -0.40751 -0.38830 -0.38263 -0.35947 -0.33479 -0.32652 -0.32373 -0.31868 -0.31274 -0.31128 0.00194 0.02878 0.04114 0.05346 0.06373 0.09175 0.11331 0.11895 0.12215 0.12654 0.13663 0.14843 0.16437 0.16740 0.17292 0.18219 0.19167 0.19909 0.20862 0.21895 0.22762 0.23057 0.23292 0.25501 0.26000 0.26988 0.27757 0.28107 0.29433 0.30144 0.30958 0.31590 0.33555 0.34134 0.39881 0.42458 0.48256 0.49215 0.50246 0.51288 0.52268 0.55156 0.56670 0.58723 0.59898 0.61493 0.61972 0.62839 0.89499 0.93800 0.94518 0.95438 0.96265 0.98223 0.99340 1.01032 1.01341 1.02522 1.03584 1.04061 1.05126 1.07593 1.07849 1.08398 1.09430 1.13071 1.20006 1.22019 1.25632 1.27634 1.28651 1.29871 1.30295 1.32437 1.33053 1.35049 1.36676 1.37523 1.39531 1.40986 1.42595 1.43430 1.48218 1.51791 1.56007 1.56616 1.60000 1.60453 1.62749 1.63991 1.70490 1.72944 1.77400 1.79369 1.81122 1.84229 2.01507 2.01801 2.02425 2.02805 2.03638 2.14011 2.20327 2.26679 2.30768 2.31752 2.33256 2.35360 2.43746 2.45154 2.46648 2.50044 2.50486 2.59967 2.64928 2.67821 2.69083 2.72553 2.74399 2.79349 3.07158 3.09352 3.10176 3.11796 3.12196 3.13009 3.13446 3.14466 3.15879 3.18186 3.18594 3.20195 3.29531 3.30579 3.30863 3.31715 3.31940 3.39097 3.66028 3.67734 3.70231 3.71100 3.73917 3.75347 3.88006 3.89075 3.90656 3.90778 3.91698 3.92292 4.95003 4.96836 4.97985 4.98403 4.99068 5.00651 5.34763 5.37509 5.38281 5.39983 5.42611 5.45874 5.64315 5.64722 5.65582 5.66028 5.67071 5.68095 49.85707 49.87141 49.87731 49.90185 49.91511 49.92520 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 -0.766761 0.451364 0.292583 0.436615 0.436149 0.338973 -0.624603 0.269135 -0.708126 0.440107 0.352820 0.269662 -0.697577 0.267742 -0.729770 0.282565 -0.642721 0.331844 0.00000 -0.6349 1.2456 1.5489 2.0866 -28.2329 -36.5714 -40.1734 -6.5347 3.0081 -0.2534 6.7596 -1.5788 -5.1808 -6.5347 3.0081 -0.2534 -25.6215 -14.1762 7.1674 7.8927 -1.3123 15.0931 -0.0991 16.4908 -5.2486 -10.5382 -652.3120 -523.2621 -132.4530 -16.6551 95.2663 -71.9160 -13.5545 -15.3146 4.4612 -230.2752 -180.5572 -104.2919 14.0982 -4.6734 -6.9492 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-099 LAMSABHI 30-Sep-2022 0 Electronic spectrum 6Agua-solo CONF61 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.840916 RMSD=1.701e-09 PG=C01 [X(H12O6)] 0 -1.3298054092 -1.3567421621 -0.7877285272 0 -0.994052287 -1.4679969526 0.1396026777 0 -1.4906048298 -2.242148838 -1.126237598 0 1.3769995573 1.354841901 -0.6987838594 0 0.5550681498 -1.1963816694 1.76294354 0 -0.7077323477 1.3731940674 -1.6652681227 0 -2.5959388033 1.122204945 -1.0879691993 0 -3.4264549327 1.2026550977 -1.5643679459 0 2.0754258062 -0.4296420673 1.8414752896 0 2.1614175264 0.3073092343 1.1914704226 0 -2.4343125431 0.1686439681 -0.9675312663 0 2.8758014848 -0.9557678765 1.763941776 0 -0.3455942003 -1.5960614485 1.6827895156 0 -0.8547096992 -1.2486545437 2.4208561129 0 2.0779629891 1.5187157229 -0.0206684509 0 2.7789195211 2.0123917036 -0.4529466616 0 0.1368629057 0.9051818119 -1.7803712982 0 -0.1221433044 -0.0169457661 -1.6150339043 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:-1.3298,-1.3567,-.7877;-.9941,-1.468,.1396;-1.4906,-2.2421,-1.1262;1.377,1.3548,-.6988;.5551,-1.1964,1.7629;-.7077,1.3732,-1.6653;-2.5959,1.1222,-1.088;-3.4265,1.2027,-1.5644;2.0754,-.4296,1.8415;2.1614,.3073,1.1915;-2.4343,.1686,-.9675;2.8758,-.9558,1.7639;-.3456,-1.5961,1.6828;-.8547,-1.2487,2.4209;2.078,1.5187,-.0207;2.7789,2.0124,-.4529;.1369,.9052,-1.7804;-.1221,-.0169,-1.615; 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 CONF61 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 30 282.1875145003 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) -0.0126250080 0.000000 0.992497 0.000000 0.961452 1.564681 0.000000 3.832413 3.780635 4.619980 0.000000 3.175593 2.260262 3.691311 3.639288 0.000000 2.934212 3.378151 3.738201 2.297942 4.466544 0.000000 2.799717 3.283614 3.541483 3.998728 4.840702 1.990375 0.000000 3.398474 3.994056 3.975695 4.883193 5.716547 2.725934 0.960825 0.000000 4.400889 3.660088 4.980871 3.181996 1.704566 4.826327 5.728134 6.673444 0.000000 4.344529 3.770295 5.020834 2.299064 2.273329 4.186775 5.337822 6.294490 0.986407 0.000000 1.891842 2.445136 2.593780 4.000674 4.272609 2.217850 0.974632 1.552334 5.346607 5.079493 0.000000 4.935477 4.228076 5.391977 3.694637 2.333174 5.479531 6.510861 7.446803 0.960948 1.559946 6.076394 0.000000 2.670095 1.678786 3.101469 4.164979 0.988616 4.489667 4.486661 5.279067 2.692035 3.185800 3.808035 3.285415 0.000000 3.245368 2.296006 3.738083 4.635825 1.556617 4.857170 4.578723 5.338989 3.097121 3.609631 3.998131 3.799215 0.961578 0.000000 4.524326 4.287589 5.301043 0.988962 3.587790 3.238207 4.810583 5.725515 2.695122 1.715736 4.804152 3.153482 4.298515 4.713804 0.000000 5.323980 5.167159 6.064922 1.567861 4.489088 3.746337 5.484960 6.355911 3.423858 2.448004 5.553557 3.705935 5.229234 5.665371 0.960167 0.000000 2.872761 3.255341 3.603087 1.705862 4.140839 0.972433 2.827494 3.582231 4.319439 3.645287 2.795378 4.850471 4.299124 4.824162 2.690882 3.157283 0.000000 1.984423 2.438140 2.657656 2.229068 3.641485 1.509280 2.774009 3.522566 4.116684 3.632665 2.408284 4.613733 3.663219 4.282776 3.121013 3.726234 0.971977 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:-1.3892,1.2227,.8798;-.5892,1.6266,.4532;-1.6269,1.7992,1.6116;.6517,-1.9278,.1077;1.5649,1.5789,-.2297;-1.6112,-1.5557,-.0373;-2.835,-.2968,-.9748;-3.7937,-.2496,-1.0177;2.7973,.4017,-.2002;2.4417,-.5184,-.2008;-2.546,.4249,-.387;3.4671,.4343,.4881;.8111,2.2179,-.2592;.7637,2.5275,-1.1684;1.5915,-2.0086,-.1895;1.8884,-2.8898,.0497;-.9309,-1.6044,.6559;-.9688,-.7104,1.0354; 1.7640113 1.1333158 0.7831796 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= 4.47D-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 -458.845813168545 -458.859281142189 -0.013467973644 -458.859358014720 -0.000076872532 -458.859404025107 -0.000046010387 -458.859417526746 -0.000013501639 -458.859417597947 -0.000000071201 -458.859417639495 -0.000000041548 -458.859417640566 -0.000000001071 -458.859417640602 -0.000000000037 -458.859417641 9 4.573295964092e+02 -1.650123449962e+03 4.517595464202e+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. PT439.500S Fri Sep 30 02:34:44 2022 -19.13467 -19.12680 -19.12388 -19.12326 -19.11745 -19.11424 -1.02906 -1.01845 -1.01447 -1.00686 -1.00205 -0.99391 -0.54996 -0.54287 -0.53845 -0.53753 -0.52896 -0.51700 -0.43838 -0.42756 -0.40768 -0.38800 -0.38298 -0.35977 -0.33376 -0.32647 -0.32399 -0.31896 -0.31306 -0.31157 0.00107 0.02777 0.03995 0.05244 0.06252 0.09051 0.11244 0.11928 0.12159 0.12573 0.13610 0.14740 0.16340 0.16608 0.17099 0.18080 0.18942 0.19703 0.20619 0.21640 0.22540 0.22776 0.22992 0.25117 0.25673 0.26511 0.27426 0.27614 0.28967 0.29601 0.30621 0.30778 0.32873 0.33522 0.38787 0.40285 0.46216 0.47086 0.48296 0.49113 0.49397 0.51042 0.52850 0.54197 0.55825 0.56021 0.58640 0.59240 0.59993 0.60352 0.60939 0.62444 0.66313 0.67791 0.71587 0.73213 0.74362 0.75660 0.76438 0.78146 0.79669 0.81313 0.81525 0.82678 0.83173 0.84408 0.85201 0.85801 0.86449 0.88344 0.88840 0.91641 0.92027 0.93250 0.93660 0.94550 0.96772 0.98620 0.99915 1.01424 1.01751 1.04033 1.04425 1.05682 1.07307 1.09309 1.10320 1.10884 1.11561 1.12572 1.13850 1.14702 1.15585 1.16538 1.17172 1.18123 1.19199 1.21588 1.21997 1.23807 1.24375 1.26098 1.28295 1.29020 1.29919 1.31842 1.32998 1.34194 1.37012 1.38002 1.39163 1.45903 1.48969 1.50409 1.51234 1.51419 1.52756 1.56106 1.57789 1.59874 1.61371 1.63225 1.65715 1.68293 1.74337 1.75396 1.76132 1.83854 1.86259 1.90263 1.93069 1.95103 1.98733 2.15715 2.18383 2.19458 2.22572 2.26133 2.65139 2.68493 2.69029 2.71017 2.74193 2.75165 2.78315 2.82161 2.83482 2.85038 2.87582 2.90999 3.05398 3.08516 3.12167 3.13123 3.15165 3.16775 3.18100 3.24622 3.25817 3.27745 3.28538 3.31949 3.32189 3.34382 3.35006 3.36786 3.38264 3.39173 3.39841 3.41350 3.43305 3.43925 3.46946 3.48049 3.49981 3.52676 3.53213 3.54412 3.55307 3.57577 3.75691 3.76987 3.79187 3.81702 3.83642 3.96452 3.98930 3.99579 4.00313 4.00814 4.03606 4.06657 4.11578 4.14327 4.14876 4.18798 4.21345 4.25069 4.28139 4.30051 4.32572 4.33102 4.34962 4.39798 4.61827 4.63546 4.64410 4.65386 4.66292 4.72238 4.80112 4.83084 4.83624 4.85987 4.86787 4.89265 5.03470 5.06293 5.06618 5.09875 5.10875 5.12215 5.13742 5.14503 5.16300 5.17693 5.18592 5.21511 5.23697 5.24484 5.26000 5.26381 5.27312 5.28211 5.29472 5.35980 5.37794 5.39399 5.41717 5.42375 5.44501 5.46346 5.47284 5.48327 5.49915 5.50885 5.52071 5.54263 5.56363 5.58475 5.58756 5.59471 5.60508 5.61989 5.62486 5.66170 5.71373 5.74146 5.74397 5.77367 5.78584 5.82249 5.83190 5.89523 6.92689 6.93737 6.96704 6.97675 6.98555 6.99876 7.00960 7.03574 7.04855 7.06409 7.07580 7.09450 14.33527 14.34758 14.35843 14.37533 14.38071 14.38309 14.38705 14.40691 14.41004 14.41806 14.42079 14.43812 14.44393 14.44703 14.45316 14.47264 14.48230 14.51381 14.65269 14.66084 14.66320 14.66488 14.67391 14.67863 15.05564 15.06089 15.06491 15.07926 15.08129 15.11282 49.97361 49.99701 50.01474 50.01602 50.02878 50.03350 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 -0.726610 0.504228 0.243473 0.482923 0.482186 0.330516 -0.615961 0.229708 -0.701864 0.466705 0.377514 0.227996 -0.710541 0.227888 -0.710841 0.228741 -0.670382 0.334321 -0.00000 -0.5633 1.1802 1.4115 1.9242 -28.5406 -36.2766 -39.7395 -6.0194 2.8539 -0.0943 6.3116 -1.4244 -4.8873 -6.0194 2.8539 -0.0943 -23.7088 -13.5482 6.6685 7.6589 -1.5980 13.9400 -0.3787 15.8561 -4.8601 -10.3649 -659.3913 -520.7057 -130.6996 -13.3372 92.7657 -69.0866 -13.1605 -14.6727 4.6052 -229.8912 -178.3498 -103.6034 15.0194 -4.9263 -6.3064 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-099 LAMSABHI 30-Sep-2022 0 Single Point 6Agua-solo CONF61 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.8594176 RMSD=6.767e-09 Dipole=-0.1674011,-0.6885734,-0.2663874 Quadrupole=6.9476907,-2.5093748,-4.4383159,1.6438071,1.6934503,0.0660295 PG=C01 [X(H12O6)] 0 -1.3298054092 -1.3567421621 -0.7877285272 0 -0.994052287 -1.4679969526 0.1396026777 0 -1.4906048298 -2.242148838 -1.126237598 0 1.3769995573 1.354841901 -0.6987838594 0 0.5550681498 -1.1963816694 1.76294354 0 -0.7077323477 1.3731940674 -1.6652681227 0 -2.5959388033 1.122204945 -1.0879691993 0 -3.4264549327 1.2026550977 -1.5643679459 0 2.0754258062 -0.4296420673 1.8414752896 0 2.1614175264 0.3073092343 1.1914704226 0 -2.4343125431 0.1686439681 -0.9675312663 0 2.8758014848 -0.9557678765 1.763941776 0 -0.3455942003 -1.5960614485 1.6827895156 0 -0.8547096992 -1.2486545437 2.4208561129 0 2.0779629891 1.5187157229 -0.0206684509 0 2.7789195211 2.0123917036 -0.4529466616 0 0.1368629057 0.9051818119 -1.7803712982 0 -0.1221433044 -0.0169457661 -1.6150339043