Gaussian 16 GINC-CIBELES2-181 LAMSABHI Optimization basicity/ CONF55 water EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 19 19 30 30 210 (5D, 7F) 6-311+G(d,p) 51 51 C1[X(H13O6)] C1[X(H13O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq 95.9964 1 1 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1713,-1.0856,.5303;-.6469,-.318,.017;.8499,-.9568,.4039;1.2895,1.637,-1.4799;-.1023,-3.795,-.801;-1.8359,2.3807,1.8592;2.2881,-.6916,.1844;2.7007,-.5601,1.0454;-1.2632,.7913,-.7239;-1.6221,1.4644,-.0927;2.2943,.1993,-.2446;-2.0265,.4579,-1.2087;-.8932,-3.3198,-.5212;-1.2698,-3.8677,.1772;2.1094,1.7282,-.9821;1.8745,2.3168,-.2562;-2.2051,2.6066,.9988;-1.7871,3.445,.7747;-.4447,-1.9704,.1142; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187999/Gau-30051.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187999/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicity/w #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=41/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization basicity/ CONF55 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 3 4 5 6 7 7 9 9 10 11 13 13 15 17 2 3 19 9 7 15 13 17 8 11 10 12 17 15 14 19 16 18 1.0387 1.037 1.0153 1.4694 1.4788 0.9635 0.9642 0.9631 0.9637 0.9889 0.9901 0.9637 1.684 1.7075 0.9642 1.5575 0.9636 0.9632 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 3 8 2 2 10 5 5 14 4 4 11 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 14 19 19 11 16 16 10 18 18 107.3924 108.5526 108.8742 107.9579 103.4158 105.1843 110.1098 108.9482 105.5926 104.5024 108.0091 108.011 103.3294 103.8562 104.3617 106.6922 104.2211 106.8182 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 1 9 7 1 1 1 9 7 1 2 3 10 11 19 2 3 10 11 19 9 7 17 15 13 9 7 17 15 13 11 4 16 2 12 11 4 16 2 12 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 177.5452 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 176.4796 179.126 173.4241 179.2386 179.9686 179.3624 180.7124 180.0641 180.8691 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 19 19 3 3 19 19 2 2 3 3 3 3 8 8 2 2 12 12 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 18 119.6799 9.0042 -123.483 125.8412 -106.4036 137.6423 136.4423 20.4882 123.5324 -123.8259 6.7915 119.4332 -34.3336 73.1507 -146.4588 -38.9745 12.5045 123.3316 130.0753 -119.0976 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 216 A 210 A 320 216 286.7621722134 19 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= 210 RedAO= T EigKep= 3.55D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Berny optimization. local minimum Step number 33 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00094 0.00184 0.00210 0.00310 0.00635 0.00980 0.01474 0.01708 0.01731 0.02102 0.02279 0.02343 0.02632 0.02974 0.03213 0.03568 0.04201 0.04361 0.05143 0.05226 0.05768 0.06055 0.06840 0.07882 0.08443 0.09401 0.10219 0.11713 0.12054 0.13189 0.14982 0.15593 0.15984 0.16075 0.16175 0.17287 0.19295 0.39052 0.40987 0.44586 0.48625 0.50168 0.53065 0.54585 0.54657 0.54737 0.54803 0.54826 0.55115 0.60168 1.28616 -1.96880770e-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 1.92593 1.94514 1.91744 2.95286 2.88446 1.85011 1.82726 1.82609 1.82558 1.86857 1.86989 1.82561 3.24877 3.31610 1.82720 2.97846 1.82407 1.82623 1.85552 1.90759 1.91234 1.94384 1.74726 1.84971 1.94544 1.97924 1.85947 1.83443 1.92623 1.93532 1.74525 1.83752 1.96704 1.93997 1.82940 1.95354 3.01979 3.00937 3.13683 2.89887 3.12476 3.18518 3.15234 3.18321 3.23130 3.16131 1.99041 0.05859 -2.26175 2.08962 -2.03071 2.11961 2.20296 0.07010 1.97190 -2.28079 -0.05677 1.97372 0.05208 1.97045 -1.93591 -0.01754 0.22552 2.25893 2.39161 -1.85817 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 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 -0.00001 -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 0.00002 -0.00001 -0.00001 -0.00004 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 -0.00021 0.00001 0.00000 0.00009 0.00000 0.00000 -0.00004 -0.00003 -0.00007 0.00010 0.00009 -0.00001 0.00005 0.00004 -0.00002 -0.00001 0.00003 0.00006 -0.00015 0.00002 0.00018 0.00004 0.00000 0.00007 -0.00003 -0.00001 0.00005 -0.00002 0.00003 -0.00001 -0.00002 -0.00009 0.00002 0.00002 -0.00006 -0.00011 -0.00015 -0.00020 0.00008 0.00003 0.00021 0.00016 -0.00001 0.00002 0.00008 0.00012 0.00009 0.00008 -0.00006 -0.00007 -0.00036 -0.00027 -0.00030 -0.00021 0.00001 -0.00001 -0.00002 -0.00001 0.00006 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00014 0.00003 0.00000 0.00013 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00001 0.00009 -0.00002 0.00007 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00005 0.00000 0.00008 0.00001 0.00000 0.00001 -0.00004 -0.00012 -0.00005 0.00007 -0.00005 0.00006 0.00000 0.00014 -0.00013 -0.00003 0.00040 0.00039 0.00040 0.00039 -0.00032 -0.00038 -0.00034 -0.00040 0.00009 0.00011 0.00011 0.00013 -0.00050 -0.00052 -0.00055 -0.00057 -0.00029 -0.00030 -0.00023 -0.00024 0.00002 -0.00002 -0.00003 -0.00005 0.00006 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00005 0.00001 -0.00035 0.00004 0.00001 0.00021 0.00000 0.00001 -0.00005 -0.00002 -0.00006 0.00011 0.00018 -0.00004 0.00012 0.00006 -0.00005 -0.00000 0.00004 0.00004 -0.00020 0.00002 0.00027 0.00006 0.00000 0.00008 -0.00007 -0.00013 -0.00000 0.00005 -0.00003 0.00005 -0.00002 0.00005 -0.00011 -0.00001 0.00034 0.00028 0.00025 0.00019 -0.00024 -0.00035 -0.00013 -0.00023 0.00008 0.00013 0.00019 0.00024 -0.00041 -0.00044 -0.00061 -0.00064 -0.00065 -0.00057 -0.00053 -0.00045 1.92595 1.94512 1.91741 2.95281 2.88453 1.85010 1.82726 1.82610 1.82560 1.86858 1.86994 1.82562 3.24842 3.31614 1.82720 2.97867 1.82408 1.82623 1.85547 1.90758 1.91228 1.94395 1.74744 1.84967 1.94556 1.97930 1.85942 1.83442 1.92627 1.93537 1.74505 1.83754 1.96730 1.94003 1.82940 1.95362 3.01972 3.00924 3.13683 2.89892 3.12473 3.18522 3.15232 3.18327 3.23119 3.16130 1.99075 0.05887 -2.26150 2.08981 -2.03095 2.11927 2.20283 0.06986 1.97198 -2.28066 -0.05658 1.97397 0.05167 1.97001 -1.93652 -0.01819 0.22487 2.25836 2.39108 -1.85862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.001112 0.000368 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.844176e-09 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 3 4 5 6 7 7 9 9 10 11 13 13 15 17 2 3 19 9 7 15 13 17 8 11 10 12 17 15 14 19 16 18 1.0192 1.0293 1.0147 1.5626 1.5264 0.979 0.9669 0.9663 0.9661 0.9888 0.9895 0.9661 1.7192 1.7548 0.9669 1.5761 0.9653 0.9664 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 3 3 8 2 2 10 5 5 14 4 4 11 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 14 19 19 11 16 16 10 18 18 106.3133 109.2971 109.569 111.3739 100.1108 105.9805 111.4655 113.4024 106.5396 105.1048 110.3649 110.8859 99.9953 105.2822 112.703 111.1523 104.8168 111.9295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A19 A20 A21 A22 A23 A24 A25 A26 A27 1 1 9 7 1 1 1 9 7 2 3 10 11 19 2 3 10 11 9 7 17 15 13 9 7 17 15 11 4 16 2 12 11 4 16 2 -1 -1 -1 -1 -1 -2 -2 -2 -2 173.0211 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 172.4239 179.7272 166.093 179.0355 182.4971 180.6158 182.3845 185.1399 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 2 2 19 19 3 3 19 19 2 2 3 3 3 3 8 8 2 2 12 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 114.0418 3.357 -129.5889 119.7263 -116.3511 121.4449 126.2202 4.0163 112.9817 -130.6796 -3.2526 113.0861 2.9839 112.8984 -110.9196 -1.0051 12.9211 129.427 137.0289 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0130112329 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1713,-1.0855,.5303;-.6469,-.318,.017;.8499,-.9568,.4039;1.2895,1.637,-1.4798;-.1023,-3.795,-.801;-1.8359,2.3807,1.8592;2.2881,-.6917,.1844;2.7007,-.5601,1.0454;-1.2632,.7913,-.7239;-1.6221,1.4644,-.0927;2.2943,.1993,-.2446;-2.0265,.4579,-1.2087;-.8932,-3.3198,-.5212;-1.2698,-3.8677,.1772;2.1094,1.7282,-.9821;1.8745,2.3168,-.2562;-2.2051,2.6066,.9988;-1.7871,3.445,.7747;-.4447,-1.9704,.1142; 0.000000 1.038725 0.000000 1.036993 1.672798 0.000000 3.686048 3.132443 3.235643 0.000000 3.019674 3.613279 3.227116 5.648465 0.000000 4.068414 3.477113 4.524401 4.633641 6.944205 0.000000 2.514602 2.963444 1.478793 3.031451 4.039313 5.408475 0.000000 2.964760 3.510429 1.998604 3.632598 4.661622 5.467363 0.963734 0.000000 2.507538 1.469372 2.965249 2.793422 4.731567 3.086550 3.954219 4.546373 0.000000 2.999232 2.034668 3.495635 3.229772 5.520276 2.166841 4.473810 4.907229 0.990141 0.000000 2.886249 2.997808 1.960451 2.145326 4.691291 5.122805 0.988910 1.551122 3.638144 4.118464 0.000000 2.974592 2.001858 3.588223 3.529845 4.685745 3.625679 4.677388 5.335166 0.963719 1.556314 4.434606 0.000000 2.572714 3.059640 3.078697 5.500298 0.964206 6.249083 4.186405 4.794448 4.132635 4.858364 4.756172 4.003475 0.000000 3.011896 3.607487 3.608007 6.292612 1.524800 6.495537 4.769209 5.240076 4.745249 5.350525 5.424092 4.604742 0.964207 0.000000 3.925049 3.575238 3.273568 0.963513 5.952354 4.905551 2.692264 3.113937 3.509883 3.845109 1.707477 4.332546 5.891561 6.638993 0.000000 4.047242 3.657114 3.493146 1.517104 6.446675 4.271585 3.068596 3.264022 3.520155 3.602722 2.158763 4.425017 6.285092 6.951428 0.963612 0.000000 4.241231 3.456154 4.731227 4.392723 6.974398 0.963140 5.632973 5.839316 2.674015 1.683992 5.252203 3.085760 6.257312 6.592896 4.828104 4.278109 0.000000 4.816301 4.004269 5.144603 4.221066 7.598675 1.520301 5.836749 6.021233 3.092368 2.168489 5.313324 3.593615 6.945595 7.355275 4.606166 3.967750 0.963250 0.000000 1.015287 1.667590 1.669531 4.308350 2.069842 4.890034 3.017984 3.570664 2.999839 3.636891 3.512626 3.185706 1.557543 2.069865 4.626541 4.888385 4.983009 5.618263 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.9861,-.4552,-.6275;-.1872,-.6786,-.0025;-1.0808,.5772,-.6527;1.187,1.8216,1.2909;-3.7616,-.7887,.5145;2.8529,-1.5006,-1.4764;-1.1363,2.0549,-.6423;-1.0146,2.3632,-1.5472;.953,-.9328,.8889;1.7396,-1.2218,.3615;-.308,2.3123,-.1674;.7402,-1.6755,1.4649;-3.1113,-1.4895,.3886;-3.5052,-2.0681,-.2746;1.1532,2.5651,.679;1.8407,2.3646,.0342;3.0708,-1.6899,-.5575;3.7822,-1.0741,-.3513;-1.8303,-.8528,-.2274; 1.4228486 1.0293081 0.6769882 -19.16630 -19.15254 -19.14480 -19.14347 -19.13934 -19.13890 -1.07493 -1.04188 -1.03979 -1.03602 -1.02403 -1.01803 -0.57476 -0.56891 -0.55251 -0.54778 -0.54705 -0.54590 -0.54283 -0.45326 -0.43054 -0.42531 -0.41031 -0.40437 -0.38426 -0.35357 -0.34322 -0.34070 -0.33894 -0.33484 0.00188 0.02933 0.03862 0.06325 0.07069 0.09613 0.10782 0.11242 0.11438 0.12418 0.13148 0.14561 0.15109 0.15710 0.16619 0.16772 0.17248 0.17826 0.18127 0.19368 0.21077 0.22219 0.23200 0.23644 0.24160 0.24610 0.25308 0.26338 0.28130 0.29455 0.30622 0.31539 0.33399 0.34894 0.35360 0.39156 0.43156 0.47905 0.48104 0.48853 0.49685 0.50526 0.52444 0.53876 0.55015 0.57274 0.59808 0.60952 0.64286 0.66415 0.88498 0.91360 0.91957 0.92975 0.93638 0.94518 0.95112 0.97565 0.98098 1.00812 1.01460 1.02044 1.02944 1.04562 1.05277 1.07766 1.08663 1.09200 1.15527 1.16553 1.20826 1.24885 1.25855 1.27485 1.29196 1.30502 1.31452 1.33183 1.35102 1.37279 1.39820 1.41919 1.42382 1.43819 1.47442 1.51191 1.57916 1.58946 1.60077 1.62575 1.63093 1.65181 1.67901 1.68927 1.71093 1.74063 1.77746 1.88725 1.90292 1.96466 1.97105 1.98578 2.00252 2.01341 2.04092 2.07001 2.07548 2.12674 2.24987 2.26327 2.29042 2.34753 2.40933 2.55245 2.55964 2.56864 2.59133 2.59708 2.62378 2.64222 2.69446 2.73683 2.76658 2.77757 2.78784 2.81018 3.07959 3.08942 3.09423 3.10847 3.11807 3.12216 3.14220 3.15267 3.17607 3.22120 3.27727 3.28552 3.28900 3.29367 3.30809 3.31094 3.31966 3.46887 3.63192 3.65149 3.68222 3.69950 3.75797 3.84905 3.86087 3.86871 3.88200 3.88935 3.91721 3.93106 4.94917 4.96215 4.97159 4.98669 4.98958 5.13438 5.35077 5.35967 5.37294 5.38074 5.43061 5.58366 5.58968 5.59009 5.64630 5.65923 5.77982 5.81538 49.83831 49.85536 49.87573 49.88607 49.91144 49.93140 1-A. -0.0120 -1.7380 -3.1871 3.6302 0.5642 -37.8587 -31.6239 9.2969 -1.0634 -5.6704 23.5370 -14.8859 -8.6511 9.2969 -1.0634 -5.6704 -33.3501 -21.3403 -8.5207 -18.3243 -22.8687 -23.6543 8.7402 1.8501 -22.1809 -7.3015 -381.3376 -781.5771 -115.1838 145.8261 -21.9699 60.0333 -68.5038 -6.1337 -16.3549 -282.9146 -164.3912 -110.7310 30.7086 19.6063 -29.0715 0 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1295,-1.1179,.5908;-.5297,-.3322,.0798;.8924,-1.0253,.5094;.7861,1.4131,-1.0537;-.1867,-3.7874,-.9265;-2.1594,2.3539,1.9113;2.3704,-.7294,.2687;2.8266,-.5201,1.0941;-.9638,.9616,-.6815;-1.4522,1.5844,-.0877;2.2983,.1234,-.2264;-1.5437,.7875,-1.4342;-.927,-3.3205,-.5155;-1.2739,-3.9326,.1477;1.7529,1.4844,-1.1907;2.0019,2.3351,-.8087;-2.276,2.636,.9945;-1.9209,3.5343,.9652;-.4276,-1.986,.1583; 0.000000 1.019159 0.000000 1.029326 1.639369 0.000000 3.154107 2.462126 2.898297 0.000000 3.071126 3.615068 3.294785 5.292173 0.000000 4.232912 3.636675 4.764231 4.283991 7.047002 0.000000 2.550313 2.933307 1.526393 2.974720 4.161520 5.720523 0.000000 3.057595 3.511253 2.082780 3.537447 4.882419 5.812686 0.966058 0.000000 2.576600 1.562586 2.968385 1.845137 4.818333 3.176597 3.857342 4.440123 0.000000 3.084230 2.133639 3.558720 2.443889 5.582253 2.255723 4.482561 4.912582 0.989502 0.000000 2.846573 2.880834 1.958964 2.152727 4.686149 5.423659 0.988807 1.561085 3.398646 4.027421 0.000000 3.119525 2.138723 3.605399 2.442208 4.798837 3.745059 4.530075 5.215543 0.966073 1.567378 4.081814 0.000000 2.590612 3.072784 3.102985 5.062672 0.966943 6.293384 4.266266 4.951974 4.285404 4.951460 4.727220 4.254399 0.000000 3.070643 3.677171 3.643703 5.853495 1.535305 6.588978 4.853472 5.418048 4.973599 5.524946 5.417805 4.985457 0.966910 0.000000 3.672696 3.181861 3.151030 0.979036 5.623446 5.067978 2.722486 3.223466 2.812993 3.391047 1.754804 3.378284 5.542929 6.347966 0.000000 4.292413 3.783272 3.776351 1.545444 6.503014 4.971436 3.269291 3.528892 3.270803 3.607517 2.306197 3.918938 6.375758 7.136572 0.965257 0.000000 4.343060 3.563186 4.866141 3.881649 7.022492 0.966325 5.782917 6.000576 2.708241 1.719175 5.359846 3.138774 6.291223 6.698355 4.725793 4.652131 0.000000 4.999236 4.203482 5.377045 3.987960 7.758455 1.531449 6.089347 6.244442 3.201083 2.265048 5.554808 3.666728 7.082982 7.539370 4.727261 4.469133 0.966398 0.000000 1.014668 1.658829 1.669942 3.807314 2.116575 4.990679 3.069186 3.689740 3.111407 3.722679 3.468193 3.387372 1.576133 2.122671 4.314825 5.050726 5.047645 5.775382 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.9749,-.5366,-.667;-.1562,-.5892,-.0623;-1.1926,.4639,-.7725;1.0184,1.3627,.8718;-3.6372,-1.1502,.7357;3.0431,-1.6054,-1.4613;-1.3645,1.9803,-.7983;-1.2237,2.3356,-1.6855;1.1334,-.4779,.813;1.9229,-.8452,.343;-.5763,2.2534,-.2674;1.0689,-.9506,1.6531;-2.9392,-1.771,.486;-3.3605,-2.392,-.1237;.7914,2.3141,.8303;1.5633,2.743,.4404;3.2627,-1.4777,-.529;4.0116,-.8669,-.5329;-1.7535,-1.0085,-.219; 1.5178376 0.9974032 0.6975102 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 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= 210 RedAO= T EigKep= 3.37D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 -4.73628041e-03 -6.83765219e-01 -1.25390288e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 1 1 0.000112310 -0.000000067 -0.000067022 0.001058456 -0.001917486 0.000945559 -0.002529810 -0.000852887 0.000445555 -0.003191438 -0.000477951 -0.002512917 0.002405352 -0.001495377 -0.001905212 0.000505814 -0.001059909 0.003635424 0.001450283 -0.001180405 -0.000762125 0.001971365 -0.000288108 0.002374599 0.000845980 0.001567479 -0.001291679 -0.000368874 0.000381491 -0.000074710 0.000452140 0.000699386 -0.000601487 -0.001826174 -0.000810241 -0.001959297 -0.000984846 0.000534438 -0.000919611 -0.002083231 -0.001799163 0.001954828 0.002227918 -0.000336326 -0.000666431 0.000166576 0.002409939 0.002400660 -0.001466133 -0.000627169 -0.000893254 0.000728275 0.003351338 -0.001092942 0.000526035 0.001901017 0.000990064 0.003635424 0.001541794 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -459.315771888550 -459.315772257450 -0.000000368900 -459.315772259049 -0.000000001599 -459.315772261408 -0.000000002359 -459.315772261500 -0.000000000092 -459.315772262 5 4.576699372731e+02 -1.653660834194e+03 4.474243351870e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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) PT6941.100S Tue Jul 18 19:19:38 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.740004 0.530424 0.525560 0.317647 0.334246 0.323226 -0.753824 0.335085 -0.771784 0.476633 0.457539 0.336685 -0.632729 0.336246 -0.585251 0.296664 -0.630731 0.324605 0.519764 1.00000 -19.18047 -19.15268 -19.14445 -19.14396 -19.13928 -19.13034 -1.08524 -1.03986 -1.03680 -1.02882 -1.02446 -1.01163 -0.58547 -0.57529 -0.55227 -0.55170 -0.54762 -0.54450 -0.53538 -0.45244 -0.43096 -0.42048 -0.40662 -0.40483 -0.38726 -0.35326 -0.34533 -0.34045 -0.33966 -0.32790 0.00485 0.03007 0.04184 0.06386 0.07509 0.09738 0.10785 0.11157 0.11708 0.12657 0.12920 0.14600 0.14959 0.15866 0.16185 0.17059 0.17426 0.18153 0.19824 0.20290 0.20903 0.22520 0.22869 0.22991 0.24301 0.25945 0.26007 0.27472 0.28218 0.28490 0.28999 0.30125 0.32082 0.32621 0.35864 0.43374 0.44313 0.47810 0.48502 0.49358 0.49939 0.50235 0.51980 0.52961 0.56549 0.57894 0.59382 0.61118 0.63264 0.66188 0.89408 0.91979 0.92302 0.93413 0.94231 0.95330 0.96556 0.97348 0.98403 1.00507 1.01682 1.02056 1.04901 1.05864 1.06859 1.07438 1.08686 1.09569 1.15240 1.19875 1.23045 1.24279 1.26100 1.27397 1.27803 1.30875 1.31046 1.31796 1.34641 1.36692 1.37463 1.40046 1.41393 1.44171 1.45365 1.51901 1.55952 1.57229 1.59126 1.60326 1.61022 1.65083 1.67468 1.69221 1.70788 1.73182 1.78632 1.86557 1.90737 1.96337 1.96775 2.00729 2.01919 2.02386 2.05253 2.08413 2.11280 2.22003 2.23369 2.26100 2.31415 2.33119 2.38941 2.53859 2.55170 2.55861 2.56243 2.57111 2.60417 2.65031 2.69454 2.72141 2.75689 2.77010 2.77806 2.80357 3.08187 3.09583 3.10077 3.10525 3.11429 3.11672 3.14407 3.15110 3.17179 3.18976 3.26147 3.28003 3.28403 3.28630 3.29851 3.31537 3.33075 3.48680 3.64753 3.65832 3.69129 3.69848 3.73300 3.83632 3.85747 3.86441 3.86727 3.89990 3.90503 3.91825 4.94372 4.95980 4.96326 4.99306 5.00489 5.10735 5.34488 5.36187 5.36667 5.37156 5.44422 5.58049 5.58667 5.62766 5.65326 5.66028 5.72992 5.73949 49.83143 49.85590 49.87217 49.87576 49.89640 49.93370 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.708736 0.522027 0.521564 0.413886 0.336956 0.325243 -0.735823 0.335293 -0.793587 0.491610 0.436749 0.336367 -0.644055 0.339590 -0.715567 0.316541 -0.643773 0.327557 0.538158 1.00000 1.87205237e-01 -7.62350981e-01 -1.38566809e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4758 -1.9377 -3.5220 4.0479 2.2998 -32.1445 -31.8603 12.5159 -3.2169 -5.4232 22.8681 -11.5761 -11.2920 12.5159 -3.2169 -5.4232 -16.2051 2.7182 -11.7123 -9.7531 -33.8810 -21.4915 9.5887 -4.4149 -29.8271 2.5071 -375.6727 -586.3612 -129.1276 183.8371 -92.6363 112.2468 -33.7511 -4.8383 -31.5604 -219.9193 -151.0029 -118.2492 40.3821 19.0985 -42.5931 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -459.3157723 9.145E-9 5.355E-6 -10.3755016,19.7296519,-9.3541504,0.8976244,3.5471407,4.4476127 C01 [X(H13O6)] -0.5140075 -0.1041085 1.5037482 -0.000001494 -0.000002535 -0.000009136 0.000005511 0.000000927 -0.000002292 -0.000006398 -0.000005713 0.000005267 -0.000002229 -0.000001948 -0.000000068 -0.000002617 0.000000749 -0.000004241 0.000001169 0.000000537 0.000002449 -0.000001873 0.000002917 -0.000006172 0.000000548 -0.000003692 0.000000939 0.000007617 -0.000011124 0.000005741 -0.000011769 0.000016213 0.000006128 0.000000087 -0.000008177 -0.000003053 -0.000001726 0.000004434 -0.000000950 -0.000004639 -0.000005031 -0.000006535 -0.000003672 0.000002142 -0.000001018 0.000010269 0.000005701 0.000005422 -0.000001129 0.000002159 -0.000002605 0.000008428 -0.000002945 -0.000003320 0.000002858 -0.000000859 0.000003150 0.000001059 0.000006244 0.000010295 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1295,-1.1179,.5908;-.5297,-.3322,.0798;.8924,-1.0253,.5094;.7861,1.4131,-1.0537;-.1867,-3.7874,-.9265;-2.1594,2.3539,1.9113;2.3704,-.7294,.2687;2.8266,-.5201,1.0941;-.9638,.9616,-.6815;-1.4522,1.5844,-.0877;2.2983,.1234,-.2264;-1.5437,.7875,-1.4342;-.927,-3.3205,-.5155;-1.2739,-3.9326,.1477;1.7529,1.4844,-1.1907;2.0019,2.3351,-.8087;-2.276,2.636,.9945;-1.9209,3.5343,.9652;-.4276,-1.986,.1583; Gaussian 16 GINC-CIBELES2-181 LAMSABHI Optimization basicity/ CONF55 water EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1295,-1.1179,.5908;-.5297,-.3322,.0798;.8924,-1.0253,.5094;.7861,1.4131,-1.0537;-.1867,-3.7874,-.9265;-2.1594,2.3539,1.9113;2.3704,-.7294,.2687;2.8266,-.5201,1.0941;-.9638,.9616,-.6815;-1.4522,1.5844,-.0877;2.2983,.1234,-.2264;-1.5437,.7875,-1.4342;-.927,-3.3205,-.5155;-1.2739,-3.9326,.1477;1.7529,1.4844,-1.1907;2.0019,2.3351,-.8087;-2.276,2.636,.9945;-1.9209,3.5343,.9652;-.4276,-1.986,.1583; Optimization basicity/ CONF55 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 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/basicity/water/CONF55/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 3 4 5 6 7 7 9 9 10 11 13 13 15 17 2 3 19 9 7 15 13 17 8 11 10 12 17 15 14 19 16 18 1.0192 1.0293 1.0147 1.5626 1.5264 0.979 0.9669 0.9663 0.9661 0.9888 0.9895 0.9661 1.7192 1.7548 0.9669 1.5761 0.9653 0.9664 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 3 3 3 8 2 2 10 5 5 14 4 4 11 6 6 10 1 1 1 7 7 7 9 9 9 13 13 13 15 15 15 17 17 17 3 19 19 8 11 11 10 12 12 14 19 19 11 16 16 10 18 18 106.3133 109.2971 109.569 111.3739 100.1108 105.9805 111.4655 113.4024 106.5396 105.1048 110.3649 110.8859 99.9953 105.2822 112.703 111.1523 104.8168 111.9295 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 1 1 9 7 1 1 1 9 7 1 2 3 10 11 19 2 3 10 11 19 9 7 17 15 13 9 7 17 15 13 11 4 16 2 12 11 4 16 2 12 -1 -1 -1 -1 -1 -2 -2 -2 -2 -2 173.0211 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 172.4239 179.7272 166.093 179.0355 182.4971 180.6158 182.3845 185.1399 181.13 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 2 2 19 19 3 3 19 19 2 2 3 3 3 3 8 8 2 2 12 12 1 1 1 1 1 1 1 1 1 1 1 1 7 7 7 7 9 9 9 9 7 7 7 7 9 9 9 9 13 13 13 13 15 15 15 15 17 17 17 17 8 11 8 11 10 12 10 12 5 14 5 14 4 16 4 16 6 18 6 18 114.0418 3.357 -129.5889 119.7263 -116.3511 121.4449 126.2202 4.0163 112.9817 -130.6796 -3.2526 113.0861 2.9839 112.8984 -110.9196 -1.0051 12.9211 129.427 137.0289 -106.4652 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00036 0.00117 0.00187 0.00220 0.00498 0.00614 0.00742 0.00970 0.01103 0.01136 0.01171 0.01422 0.01520 0.01594 0.01648 0.01881 0.01890 0.02056 0.02114 0.02263 0.02473 0.02725 0.02910 0.03037 0.03119 0.03487 0.03658 0.04384 0.05437 0.06125 0.07041 0.07639 0.07929 0.08377 0.08689 0.11853 0.14676 0.34138 0.37367 0.38611 0.43450 0.44736 0.45249 0.52089 0.52296 0.52316 0.52374 0.52422 0.52511 0.52670 1.17916 Angle between quadratic step and forces= 71.20 degrees. 1 2 0.00087718 0.00000053 0.00000045 0.00000001 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 1.92593 1.94514 1.91744 2.95286 2.88446 1.85011 1.82726 1.82609 1.82558 1.86857 1.86989 1.82561 3.24877 3.31610 1.82720 2.97846 1.82407 1.82623 1.85552 1.90759 1.91234 1.94384 1.74726 1.84971 1.94544 1.97924 1.85947 1.83443 1.92623 1.93532 1.74525 1.83752 1.96704 1.93997 1.82940 1.95354 3.01979 3.00937 3.13683 2.89887 3.12476 3.18518 3.15234 3.18321 3.23130 3.16131 1.99041 0.05859 -2.26175 2.08962 -2.03071 2.11961 2.20296 0.07010 1.97190 -2.28079 -0.05677 1.97372 0.05208 1.97045 -1.93591 -0.01754 0.22552 2.25893 2.39161 -1.85817 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00006 -0.00007 -0.00031 0.00021 0.00001 -0.00000 0.00000 0.00000 -0.00003 0.00007 0.00000 -0.00061 0.00025 -0.00000 0.00034 -0.00000 -0.00000 -0.00001 0.00007 0.00006 -0.00003 0.00015 -0.00004 0.00038 0.00011 -0.00001 0.00001 0.00004 -0.00002 -0.00019 -0.00001 0.00073 0.00008 -0.00002 0.00001 0.00008 -0.00023 -0.00017 0.00009 -0.00019 0.00008 -0.00001 0.00004 -0.00023 -0.00012 0.00067 0.00068 0.00075 0.00076 -0.00049 -0.00084 -0.00064 -0.00099 -0.00011 -0.00004 -0.00010 -0.00003 -0.00085 -0.00079 -0.00088 -0.00082 -0.00173 -0.00174 -0.00130 -0.00131 0.00005 -0.00006 -0.00007 -0.00031 0.00021 0.00001 -0.00000 0.00000 0.00000 -0.00003 0.00007 0.00000 -0.00061 0.00025 -0.00000 0.00034 -0.00000 -0.00000 -0.00001 0.00007 0.00006 -0.00003 0.00015 -0.00004 0.00038 0.00011 -0.00001 0.00001 0.00004 -0.00002 -0.00019 -0.00001 0.00073 0.00008 -0.00002 0.00001 0.00008 -0.00023 -0.00017 0.00009 -0.00019 0.00008 -0.00001 0.00004 -0.00023 -0.00012 0.00067 0.00068 0.00075 0.00076 -0.00049 -0.00084 -0.00064 -0.00099 -0.00011 -0.00004 -0.00010 -0.00003 -0.00085 -0.00079 -0.00088 -0.00082 -0.00173 -0.00174 -0.00130 -0.00131 1.92598 1.94508 1.91737 2.95255 2.88468 1.85012 1.82726 1.82609 1.82559 1.86854 1.86996 1.82562 3.24816 3.31635 1.82719 2.97880 1.82407 1.82622 1.85551 1.90767 1.91240 1.94381 1.74741 1.84967 1.94582 1.97935 1.85946 1.83444 1.92627 1.93531 1.74506 1.83751 1.96777 1.94006 1.82938 1.95354 3.01987 3.00914 3.13666 2.89896 3.12457 3.18525 3.15233 3.18325 3.23107 3.16120 1.99108 0.05927 -2.26101 2.09037 -2.03120 2.11877 2.20232 0.06911 1.97179 -2.28083 -0.05687 1.97369 0.05123 1.96966 -1.93679 -0.01836 0.22379 2.25718 2.39031 -1.85948 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000004 0.002710 0.000877 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.202106e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 289.2545242772 19 19 19 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) -0.0134197848 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.019159 0.000000 1.029326 1.639369 0.000000 3.154107 2.462126 2.898297 0.000000 3.071126 3.615068 3.294785 5.292173 0.000000 4.232912 3.636675 4.764231 4.283991 7.047002 0.000000 2.550313 2.933307 1.526393 2.974720 4.161520 5.720523 0.000000 3.057595 3.511253 2.082780 3.537447 4.882419 5.812686 0.966058 0.000000 2.576600 1.562586 2.968385 1.845137 4.818333 3.176597 3.857342 4.440123 0.000000 3.084230 2.133639 3.558720 2.443889 5.582253 2.255723 4.482561 4.912582 0.989502 0.000000 2.846573 2.880834 1.958964 2.152727 4.686149 5.423659 0.988807 1.561085 3.398646 4.027421 0.000000 3.119525 2.138723 3.605399 2.442208 4.798837 3.745059 4.530075 5.215543 0.966073 1.567378 4.081814 0.000000 2.590612 3.072784 3.102985 5.062672 0.966943 6.293384 4.266266 4.951974 4.285404 4.951460 4.727220 4.254399 0.000000 3.070643 3.677171 3.643703 5.853495 1.535305 6.588978 4.853472 5.418048 4.973599 5.524946 5.417805 4.985457 0.966910 0.000000 3.672696 3.181861 3.151030 0.979036 5.623446 5.067978 2.722486 3.223466 2.812993 3.391047 1.754804 3.378284 5.542929 6.347966 0.000000 4.292413 3.783272 3.776351 1.545444 6.503014 4.971436 3.269291 3.528892 3.270803 3.607517 2.306197 3.918938 6.375758 7.136572 0.965257 0.000000 4.343060 3.563186 4.866141 3.881649 7.022492 0.966325 5.782917 6.000576 2.708241 1.719175 5.359846 3.138774 6.291223 6.698355 4.725793 4.652131 0.000000 4.999236 4.203482 5.377045 3.987960 7.758455 1.531449 6.089347 6.244442 3.201083 2.265048 5.554808 3.666728 7.082982 7.539370 4.727261 4.469133 0.966398 0.000000 1.014668 1.658829 1.669942 3.807314 2.116575 4.990679 3.069186 3.689740 3.111407 3.722679 3.468193 3.387372 1.576133 2.122671 4.314825 5.050726 5.047645 5.775382 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.9749,-.5366,-.667;-.1562,-.5892,-.0623;-1.1926,.4639,-.7725;1.0184,1.3627,.8718;-3.6372,-1.1502,.7357;3.0431,-1.6054,-1.4613;-1.3645,1.9803,-.7983;-1.2237,2.3356,-1.6855;1.1334,-.4779,.813;1.9229,-.8452,.343;-.5763,2.2534,-.2674;1.0689,-.9506,1.6531;-2.9392,-1.771,.486;-3.3605,-2.392,-.1237;.7914,2.3141,.8303;1.5633,2.743,.4404;3.2627,-1.4777,-.529;4.0116,-.8669,-.5329;-1.7535,-1.0085,-.219; 1.5178376 0.9974032 0.6975102 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= 210 RedAO= T EigKep= 3.37D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.315772261509 -459.315772262 1 4.576699144601e+02 -1.653660838282e+03 4.474243620872e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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= 19. Will process 20 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 5789 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=253805377. 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= 22155 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 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 9.00D-15 1.67D-09 XBig12= 2.28D+01 1.25D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 9.00D-15 1.67D-09 XBig12= 7.29D-01 1.52D-01. 57 vectors produced by pass 2 Test12= 9.00D-15 1.67D-09 XBig12= 6.62D-03 1.23D-02. 57 vectors produced by pass 3 Test12= 9.00D-15 1.67D-09 XBig12= 1.76D-05 5.30D-04. 57 vectors produced by pass 4 Test12= 9.00D-15 1.67D-09 XBig12= 2.68D-08 2.25D-05. 29 vectors produced by pass 5 Test12= 9.00D-15 1.67D-09 XBig12= 2.91D-11 6.68D-07. 3 vectors produced by pass 6 Test12= 9.00D-15 1.67D-09 XBig12= 1.80D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 317 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 60.46 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 62.683 0.739 61.301 0.939 -0.958 57.404 58.353 1.083 57.188 0.658 -0.845 54.796 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT1370S Tue Jul 18 19:22:31 2023 -19.18047 -19.15268 -19.14445 -19.14396 -19.13928 -19.13034 -1.08524 -1.03985 -1.03680 -1.02882 -1.02446 -1.01163 -0.58547 -0.57529 -0.55227 -0.55170 -0.54762 -0.54450 -0.53538 -0.45244 -0.43096 -0.42048 -0.40662 -0.40483 -0.38726 -0.35326 -0.34532 -0.34045 -0.33966 -0.32790 0.00485 0.03007 0.04184 0.06386 0.07509 0.09738 0.10785 0.11157 0.11708 0.12657 0.12920 0.14600 0.14959 0.15866 0.16185 0.17059 0.17426 0.18153 0.19824 0.20290 0.20903 0.22520 0.22869 0.22991 0.24301 0.25945 0.26007 0.27472 0.28218 0.28490 0.28999 0.30125 0.32082 0.32621 0.35864 0.43374 0.44313 0.47810 0.48502 0.49358 0.49939 0.50235 0.51980 0.52961 0.56549 0.57894 0.59382 0.61118 0.63264 0.66188 0.89408 0.91979 0.92302 0.93413 0.94231 0.95330 0.96556 0.97348 0.98403 1.00507 1.01682 1.02056 1.04901 1.05864 1.06859 1.07438 1.08686 1.09569 1.15240 1.19875 1.23045 1.24279 1.26100 1.27397 1.27803 1.30875 1.31046 1.31796 1.34641 1.36692 1.37463 1.40046 1.41393 1.44171 1.45365 1.51901 1.55952 1.57229 1.59126 1.60326 1.61022 1.65083 1.67468 1.69221 1.70788 1.73182 1.78632 1.86557 1.90737 1.96337 1.96775 2.00729 2.01919 2.02386 2.05253 2.08413 2.11280 2.22003 2.23369 2.26100 2.31415 2.33119 2.38941 2.53859 2.55170 2.55861 2.56243 2.57111 2.60417 2.65031 2.69454 2.72141 2.75689 2.77010 2.77806 2.80357 3.08187 3.09583 3.10077 3.10525 3.11429 3.11672 3.14407 3.15110 3.17179 3.18976 3.26147 3.28003 3.28403 3.28630 3.29851 3.31537 3.33075 3.48680 3.64753 3.65832 3.69129 3.69848 3.73300 3.83632 3.85747 3.86441 3.86727 3.89990 3.90503 3.91825 4.94372 4.95980 4.96326 4.99305 5.00489 5.10735 5.34488 5.36187 5.36667 5.37156 5.44422 5.58049 5.58667 5.62766 5.65326 5.66028 5.72992 5.73949 49.83143 49.85590 49.87217 49.87576 49.89640 49.93370 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.708735 0.522027 0.521564 0.413887 0.336955 0.325243 -0.735822 0.335292 -0.793586 0.491609 0.436749 0.336367 -0.644054 0.339589 -0.715568 0.316541 -0.643773 0.327557 0.538158 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O 0.873013 0.036219 0.034390 0.032491 0.014860 0.009027 1.00000 1.87205456e-01 -7.62351495e-01 -1.38566856e+00 6.26828287e+01 7.38545074e-01 6.13011638e+01 9.38589130e-01 -9.58126992e-01 5.74038787e+01 -1.4929 -0.0011 -0.0009 -0.0006 11.7837 15.0821 29.0459 41.6583 44.0893 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2153 41.2079 43.8480 68.9454 88.6138 89.3532 103.3725 179.3577 219.0167 225.5325 231.3066 260.5451 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AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1295,-1.1179,.5908;-.5297,-.3322,.0798;.8924,-1.0253,.5094;.7861,1.4131,-1.0537;-.1867,-3.7874,-.9265;-2.1594,2.3539,1.9113;2.3704,-.7294,.2687;2.8266,-.5201,1.0941;-.9638,.9616,-.6815;-1.4522,1.5844,-.0877;2.2983,.1234,-.2264;-1.5437,.7875,-1.4342;-.927,-3.3205,-.5155;-1.2739,-3.9326,.1477;1.7529,1.4844,-1.1907;2.0019,2.3351,-.8087;-2.276,2.636,.9945;-1.9209,3.5343,.9652;-.4276,-1.986,.1583; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction basicity/ CONF55 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 289.2545242772 19 19 19 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) -0.0134197848 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.019159 0.000000 1.029326 1.639369 0.000000 3.154107 2.462126 2.898297 0.000000 3.071126 3.615068 3.294785 5.292173 0.000000 4.232912 3.636675 4.764231 4.283991 7.047002 0.000000 2.550313 2.933307 1.526393 2.974720 4.161520 5.720523 0.000000 3.057595 3.511253 2.082780 3.537447 4.882419 5.812686 0.966058 0.000000 2.576600 1.562586 2.968385 1.845137 4.818333 3.176597 3.857342 4.440123 0.000000 3.084230 2.133639 3.558720 2.443889 5.582253 2.255723 4.482561 4.912582 0.989502 0.000000 2.846573 2.880834 1.958964 2.152727 4.686149 5.423659 0.988807 1.561085 3.398646 4.027421 0.000000 3.119525 2.138723 3.605399 2.442208 4.798837 3.745059 4.530075 5.215543 0.966073 1.567378 4.081814 0.000000 2.590612 3.072784 3.102985 5.062672 0.966943 6.293384 4.266266 4.951974 4.285404 4.951460 4.727220 4.254399 0.000000 3.070643 3.677171 3.643703 5.853495 1.535305 6.588978 4.853472 5.418048 4.973599 5.524946 5.417805 4.985457 0.966910 0.000000 3.672696 3.181861 3.151030 0.979036 5.623446 5.067978 2.722486 3.223466 2.812993 3.391047 1.754804 3.378284 5.542929 6.347966 0.000000 4.292413 3.783272 3.776351 1.545444 6.503014 4.971436 3.269291 3.528892 3.270803 3.607517 2.306197 3.918938 6.375758 7.136572 0.965257 0.000000 4.343060 3.563186 4.866141 3.881649 7.022492 0.966325 5.782917 6.000576 2.708241 1.719175 5.359846 3.138774 6.291223 6.698355 4.725793 4.652131 0.000000 4.999236 4.203482 5.377045 3.987960 7.758455 1.531449 6.089347 6.244442 3.201083 2.265048 5.554808 3.666728 7.082982 7.539370 4.727261 4.469133 0.966398 0.000000 1.014668 1.658829 1.669942 3.807314 2.116575 4.990679 3.069186 3.689740 3.111407 3.722679 3.468193 3.387372 1.576133 2.122671 4.314825 5.050726 5.047645 5.775382 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.9749,-.5366,-.667;-.1562,-.5892,-.0623;-1.1926,.4639,-.7725;1.0184,1.3627,.8718;-3.6372,-1.1502,.7357;3.0431,-1.6054,-1.4613;-1.3645,1.9803,-.7983;-1.2237,2.3356,-1.6855;1.1334,-.4779,.813;1.9229,-.8452,.343;-.5763,2.2534,-.2674;1.0689,-.9506,1.6531;-2.9392,-1.771,.486;-3.3605,-2.392,-.1237;.7914,2.3141,.8303;1.5633,2.743,.4404;3.2627,-1.4777,-.529;4.0116,-.8669,-.5329;-1.7535,-1.0085,-.219; 1.5178376 0.9974032 0.6975102 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= 210 RedAO= T EigKep= 3.37D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.315772261506 -459.315772261504 0.000000000002 -459.315772262 2 4.576699290270e+02 -1.653660862470e+03 4.474243717083e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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. PT58.900S Tue Jul 18 19:22:39 2023 -19.18047 -19.15268 -19.14445 -19.14396 -19.13928 -19.13034 -1.08524 -1.03986 -1.03680 -1.02882 -1.02446 -1.01163 -0.58547 -0.57529 -0.55227 -0.55170 -0.54762 -0.54450 -0.53538 -0.45244 -0.43096 -0.42048 -0.40662 -0.40483 -0.38726 -0.35326 -0.34532 -0.34045 -0.33966 -0.32790 0.00485 0.03007 0.04184 0.06386 0.07509 0.09738 0.10785 0.11157 0.11708 0.12657 0.12920 0.14600 0.14959 0.15866 0.16185 0.17059 0.17426 0.18153 0.19824 0.20290 0.20903 0.22520 0.22869 0.22991 0.24301 0.25945 0.26007 0.27472 0.28218 0.28490 0.28999 0.30125 0.32082 0.32621 0.35864 0.43374 0.44313 0.47810 0.48502 0.49358 0.49939 0.50235 0.51980 0.52961 0.56549 0.57894 0.59382 0.61118 0.63264 0.66188 0.89408 0.91979 0.92302 0.93413 0.94231 0.95330 0.96556 0.97348 0.98403 1.00507 1.01682 1.02056 1.04901 1.05864 1.06859 1.07438 1.08686 1.09569 1.15240 1.19875 1.23045 1.24279 1.26100 1.27397 1.27803 1.30875 1.31046 1.31796 1.34641 1.36692 1.37463 1.40046 1.41393 1.44171 1.45365 1.51901 1.55952 1.57229 1.59126 1.60326 1.61022 1.65083 1.67468 1.69221 1.70788 1.73182 1.78632 1.86557 1.90737 1.96337 1.96775 2.00729 2.01919 2.02386 2.05253 2.08413 2.11280 2.22003 2.23369 2.26100 2.31415 2.33119 2.38941 2.53859 2.55170 2.55861 2.56243 2.57111 2.60417 2.65031 2.69454 2.72141 2.75689 2.77010 2.77806 2.80357 3.08187 3.09583 3.10077 3.10525 3.11429 3.11672 3.14407 3.15110 3.17179 3.18976 3.26147 3.28003 3.28403 3.28630 3.29851 3.31537 3.33075 3.48680 3.64753 3.65832 3.69129 3.69848 3.73300 3.83632 3.85747 3.86441 3.86727 3.89990 3.90503 3.91825 4.94372 4.95980 4.96326 4.99306 5.00489 5.10735 5.34488 5.36187 5.36667 5.37156 5.44422 5.58049 5.58667 5.62766 5.65326 5.66028 5.72992 5.73949 49.83143 49.85590 49.87217 49.87576 49.89640 49.93370 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.708735 0.522027 0.521564 0.413886 0.336956 0.325243 -0.735823 0.335293 -0.793586 0.491609 0.436749 0.336367 -0.644054 0.339590 -0.715568 0.316541 -0.643773 0.327557 0.538158 1.00000 0.4758 -1.9377 -3.5220 4.0479 2.2997 -32.1445 -31.8603 12.5159 -3.2169 -5.4232 22.8681 -11.5761 -11.2920 12.5159 -3.2169 -5.4232 -16.2051 2.7182 -11.7123 -9.7531 -33.8810 -21.4915 9.5887 -4.4149 -29.8271 2.5071 -375.6730 -586.3613 -129.1276 183.8371 -92.6363 112.2468 -33.7511 -4.8383 -31.5604 -219.9193 -151.0029 -118.2492 40.3821 19.0985 -42.5931 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-181 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/ CONF55 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.3157723 RMSD=7.389e-09 Dipole=-0.5140077,-0.1041084,1.5037484 Quadrupole=-10.3755026,19.7296518,-9.3541492,0.8976243,3.5471423,4.4476127 PG=C01 [X(H13O6)] 0 -0.1294770624 -1.117879886 0.5908135891 0 -0.5297265364 -0.332180863 0.0797725943 0 0.8924386045 -1.0252834056 0.5094089102 0 0.7861169931 1.4130546081 -1.0537064007 0 -0.1866922233 -3.787383602 -0.926517332 0 -2.1593880575 2.3539020074 1.9113204245 0 2.3704097682 -0.7294422102 0.2686702954 0 2.8265686223 -0.5200700865 1.0941098333 0 -0.9637779017 0.9615566609 -0.6814884055 0 -1.4521983362 1.5844340453 -0.0877011697 0 2.298320184 0.123445711 -0.2264307054 0 -1.5437410549 0.787490467 -1.4342434918 0 -0.9269702187 -3.3204721659 -0.5154689119 0 -1.2739342625 -3.9326147419 0.14771494 0 1.7528995016 1.484366469 -1.1906659812 0 2.0018942866 2.3351487389 -0.808707567 0 -2.2759935975 2.636010363 0.9944774275 0 -1.9208862753 3.5343248226 0.9652473325 0 -0.4275879864 -1.9859978681 0.1583186525 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read 0 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;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1295,-1.1179,.5908;-.5297,-.3322,.0798;.8924,-1.0253,.5094;.7861,1.4131,-1.0537;-.1867,-3.7874,-.9265;-2.1594,2.3539,1.9113;2.3704,-.7294,.2687;2.8266,-.5201,1.0941;-.9638,.9616,-.6815;-1.4522,1.5844,-.0877;2.2983,.1234,-.2264;-1.5437,.7875,-1.4342;-.927,-3.3205,-.5155;-1.2739,-3.9326,.1477;1.7529,1.4844,-1.1907;2.0019,2.3351,-.8087;-2.276,2.636,.9945;-1.9209,3.5343,.9652;-.4276,-1.986,.1583; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Wate 1/29=2,38=1,163=2,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction basicity/ CONF55 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 216 A 210 A 210 320 216 30 30 289.2545242772 19 19 19 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) -0.0134197848 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.019159 0.000000 1.029326 1.639369 0.000000 3.154107 2.462126 2.898297 0.000000 3.071126 3.615068 3.294785 5.292173 0.000000 4.232912 3.636675 4.764231 4.283991 7.047002 0.000000 2.550313 2.933307 1.526393 2.974720 4.161520 5.720523 0.000000 3.057595 3.511253 2.082780 3.537447 4.882419 5.812686 0.966058 0.000000 2.576600 1.562586 2.968385 1.845137 4.818333 3.176597 3.857342 4.440123 0.000000 3.084230 2.133639 3.558720 2.443889 5.582253 2.255723 4.482561 4.912582 0.989502 0.000000 2.846573 2.880834 1.958964 2.152727 4.686149 5.423659 0.988807 1.561085 3.398646 4.027421 0.000000 3.119525 2.138723 3.605399 2.442208 4.798837 3.745059 4.530075 5.215543 0.966073 1.567378 4.081814 0.000000 2.590612 3.072784 3.102985 5.062672 0.966943 6.293384 4.266266 4.951974 4.285404 4.951460 4.727220 4.254399 0.000000 3.070643 3.677171 3.643703 5.853495 1.535305 6.588978 4.853472 5.418048 4.973599 5.524946 5.417805 4.985457 0.966910 0.000000 3.672696 3.181861 3.151030 0.979036 5.623446 5.067978 2.722486 3.223466 2.812993 3.391047 1.754804 3.378284 5.542929 6.347966 0.000000 4.292413 3.783272 3.776351 1.545444 6.503014 4.971436 3.269291 3.528892 3.270803 3.607517 2.306197 3.918938 6.375758 7.136572 0.965257 0.000000 4.343060 3.563186 4.866141 3.881649 7.022492 0.966325 5.782917 6.000576 2.708241 1.719175 5.359846 3.138774 6.291223 6.698355 4.725793 4.652131 0.000000 4.999236 4.203482 5.377045 3.987960 7.758455 1.531449 6.089347 6.244442 3.201083 2.265048 5.554808 3.666728 7.082982 7.539370 4.727261 4.469133 0.966398 0.000000 1.014668 1.658829 1.669942 3.807314 2.116575 4.990679 3.069186 3.689740 3.111407 3.722679 3.468193 3.387372 1.576133 2.122671 4.314825 5.050726 5.047645 5.775382 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.9749,-.5366,-.667;-.1562,-.5892,-.0623;-1.1926,.4639,-.7725;1.0184,1.3627,.8718;-3.6372,-1.1502,.7357;3.0431,-1.6054,-1.4613;-1.3645,1.9803,-.7983;-1.2237,2.3356,-1.6855;1.1334,-.4779,.813;1.9229,-.8452,.343;-.5763,2.2534,-.2674;1.0689,-.9506,1.6531;-2.9392,-1.771,.486;-3.3605,-2.392,-.1237;.7914,2.3141,.8303;1.5633,2.743,.4404;3.2627,-1.4777,-.529;4.0116,-.8669,-.5329;-1.7535,-1.0085,-.219; 1.5178376 0.9974032 0.6975102 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= 210 RedAO= T EigKep= 3.37D-04 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 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= 216 216 216 216 216 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.315772261506 -459.315772261500 0.000000000006 -459.315772262 2 4.576699290270e+02 -1.653660862470e+03 4.474243717083e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415479812 LenY= 1415432715 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. PT302.500S Tue Jul 18 19:23:21 2023 -19.18047 -19.15268 -19.14445 -19.14396 -19.13928 -19.13034 -1.08524 -1.03986 -1.03680 -1.02882 -1.02446 -1.01163 -0.58547 -0.57529 -0.55227 -0.55170 -0.54762 -0.54450 -0.53538 -0.45244 -0.43096 -0.42048 -0.40662 -0.40483 -0.38726 -0.35326 -0.34532 -0.34045 -0.33966 -0.32790 0.00485 0.03007 0.04184 0.06386 0.07509 0.09738 0.10785 0.11157 0.11708 0.12657 0.12920 0.14600 0.14959 0.15866 0.16185 0.17059 0.17426 0.18153 0.19824 0.20290 0.20903 0.22520 0.22869 0.22991 0.24301 0.25945 0.26007 0.27472 0.28218 0.28490 0.28999 0.30125 0.32082 0.32621 0.35864 0.43374 0.44313 0.47810 0.48502 0.49358 0.49939 0.50235 0.51980 0.52961 0.56549 0.57894 0.59382 0.61118 0.63264 0.66188 0.89408 0.91979 0.92302 0.93413 0.94231 0.95330 0.96556 0.97348 0.98403 1.00507 1.01682 1.02056 1.04901 1.05864 1.06859 1.07438 1.08686 1.09569 1.15240 1.19875 1.23045 1.24279 1.26100 1.27397 1.27803 1.30875 1.31046 1.31796 1.34641 1.36692 1.37463 1.40046 1.41393 1.44171 1.45365 1.51901 1.55952 1.57229 1.59126 1.60326 1.61022 1.65083 1.67468 1.69221 1.70788 1.73182 1.78632 1.86557 1.90737 1.96337 1.96775 2.00729 2.01919 2.02386 2.05253 2.08413 2.11280 2.22003 2.23369 2.26100 2.31415 2.33119 2.38941 2.53859 2.55170 2.55861 2.56243 2.57111 2.60417 2.65031 2.69454 2.72141 2.75689 2.77010 2.77806 2.80357 3.08187 3.09583 3.10077 3.10525 3.11429 3.11672 3.14407 3.15110 3.17179 3.18976 3.26147 3.28003 3.28403 3.28630 3.29851 3.31537 3.33075 3.48680 3.64753 3.65832 3.69129 3.69848 3.73300 3.83632 3.85747 3.86441 3.86727 3.89990 3.90503 3.91825 4.94372 4.95980 4.96326 4.99306 5.00489 5.10735 5.34488 5.36187 5.36667 5.37156 5.44422 5.58049 5.58667 5.62766 5.65326 5.66028 5.72992 5.73949 49.83143 49.85590 49.87217 49.87576 49.89640 49.93370 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.708735 0.522027 0.521564 0.413886 0.336956 0.325243 -0.735823 0.335293 -0.793586 0.491609 0.436749 0.336367 -0.644054 0.339590 -0.715568 0.316541 -0.643773 0.327557 0.538158 1.00000 0.4758 -1.9377 -3.5220 4.0479 2.2997 -32.1445 -31.8603 12.5159 -3.2169 -5.4232 22.8681 -11.5761 -11.2920 12.5159 -3.2169 -5.4232 -16.2051 2.7182 -11.7123 -9.7531 -33.8810 -21.4915 9.5887 -4.4149 -29.8271 2.5071 -375.6730 -586.3613 -129.1276 183.8371 -92.6363 112.2468 -33.7511 -4.8383 -31.5604 -219.9193 -151.0029 -118.2492 40.3821 19.0985 -42.5931 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-181 LAMSABHI 18-Jul-2023 0 Wavefunction basicity/CONF55 water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.3157723 RMSD=7.389e-09 Dipole=-0.5140077,-0.1041084,1.5037484 Quadrupole=-10.3755026,19.7296518,-9.3541492,0.8976243,3.5471423,4.4476127 PG=C01 [X(H13O6)] 0 -0.1294770624 -1.117879886 0.5908135891 0 -0.5297265364 -0.332180863 0.0797725943 0 0.8924386045 -1.0252834056 0.5094089102 0 0.7861169931 1.4130546081 -1.0537064007 0 -0.1866922233 -3.787383602 -0.926517332 0 -2.1593880575 2.3539020074 1.9113204245 0 2.3704097682 -0.7294422102 0.2686702954 0 2.8265686223 -0.5200700865 1.0941098333 0 -0.9637779017 0.9615566609 -0.6814884055 0 -1.4521983362 1.5844340453 -0.0877011697 0 2.298320184 0.123445711 -0.2264307054 0 -1.5437410549 0.787490467 -1.4342434918 0 -0.9269702187 -3.3204721659 -0.5154689119 0 -1.2739342625 -3.9326147419 0.14771494 0 1.7528995016 1.484366469 -1.1906659812 0 2.0018942866 2.3351487389 -0.808707567 0 -2.2759935975 2.636010363 0.9944774275 0 -1.9208862753 3.5343248226 0.9652473325 0 -0.4275879864 -1.9859978681 0.1583186525 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 51 C1[X(H13O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.1295,-1.1179,.5908;-.5297,-.3322,.0798;.8924,-1.0253,.5094;.7861,1.4131,-1.0537;-.1867,-3.7874,-.9265;-2.1594,2.3539,1.9113;2.3704,-.7294,.2687;2.8266,-.5201,1.0941;-.9638,.9616,-.6815;-1.4522,1.5844,-.0877;2.2983,.1234,-.2264;-1.5437,.7875,-1.4342;-.927,-3.3205,-.5155;-1.2739,-3.9326,.1477;1.7529,1.4844,-1.1907;2.0019,2.3351,-.8087;-2.276,2.636,.9945;-1.9209,3.5343,.9652;-.4276,-1.986,.1583; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/basicit #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=W 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=41/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point basicity/ CONF55 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 1 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 1.0078250 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 1 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 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 387 A 351 A 351 491 387 30 30 289.2545242772 19 19 19 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) -0.0134197848 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.019159 0.000000 1.029326 1.639369 0.000000 3.154107 2.462126 2.898297 0.000000 3.071126 3.615068 3.294785 5.292173 0.000000 4.232912 3.636675 4.764231 4.283991 7.047002 0.000000 2.550313 2.933307 1.526393 2.974720 4.161520 5.720523 0.000000 3.057595 3.511253 2.082780 3.537447 4.882419 5.812686 0.966058 0.000000 2.576600 1.562586 2.968385 1.845137 4.818333 3.176597 3.857342 4.440123 0.000000 3.084230 2.133639 3.558720 2.443889 5.582253 2.255723 4.482561 4.912582 0.989502 0.000000 2.846573 2.880834 1.958964 2.152727 4.686149 5.423659 0.988807 1.561085 3.398646 4.027421 0.000000 3.119525 2.138723 3.605399 2.442208 4.798837 3.745059 4.530075 5.215543 0.966073 1.567378 4.081814 0.000000 2.590612 3.072784 3.102985 5.062672 0.966943 6.293384 4.266266 4.951974 4.285404 4.951460 4.727220 4.254399 0.000000 3.070643 3.677171 3.643703 5.853495 1.535305 6.588978 4.853472 5.418048 4.973599 5.524946 5.417805 4.985457 0.966910 0.000000 3.672696 3.181861 3.151030 0.979036 5.623446 5.067978 2.722486 3.223466 2.812993 3.391047 1.754804 3.378284 5.542929 6.347966 0.000000 4.292413 3.783272 3.776351 1.545444 6.503014 4.971436 3.269291 3.528892 3.270803 3.607517 2.306197 3.918938 6.375758 7.136572 0.965257 0.000000 4.343060 3.563186 4.866141 3.881649 7.022492 0.966325 5.782917 6.000576 2.708241 1.719175 5.359846 3.138774 6.291223 6.698355 4.725793 4.652131 0.000000 4.999236 4.203482 5.377045 3.987960 7.758455 1.531449 6.089347 6.244442 3.201083 2.265048 5.554808 3.666728 7.082982 7.539370 4.727261 4.469133 0.966398 0.000000 1.014668 1.658829 1.669942 3.807314 2.116575 4.990679 3.069186 3.689740 3.111407 3.722679 3.468193 3.387372 1.576133 2.122671 4.314825 5.050726 5.047645 5.775382 0.000000 H13O6(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16;18;19/rA:19nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0H0H0/rB:;;;;;;;;;;;;;;;;;;/rC:-.9749,-.5366,-.667;-.1562,-.5892,-.0623;-1.1926,.4639,-.7725;1.0184,1.3627,.8718;-3.6372,-1.1502,.7357;3.0431,-1.6054,-1.4613;-1.3645,1.9803,-.7983;-1.2237,2.3356,-1.6855;1.1334,-.4779,.813;1.9229,-.8452,.343;-.5763,2.2534,-.2674;1.0689,-.9506,1.6531;-2.9392,-1.771,.486;-3.3605,-2.392,-.1237;.7914,2.3141,.8303;1.5633,2.743,.4404;3.2627,-1.4777,-.529;4.0116,-.8669,-.5329;-1.7535,-1.0085,-.219; 1.5178376 0.9974032 0.6975102 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= 351 RedAO= T EigKep= 2.63D-04 NBF= 351 NBsUse= 351 1.00D-06 EigRej= -1.00D+00 NBFU= 351 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= 387 387 387 387 387 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 1 1 -459.320783756577 -459.332447099898 -0.011663343321 -459.332493033091 -0.000045933193 -459.332502196178 -0.000009163087 -459.332507151150 -0.000004954972 -459.332507190915 -0.000000039765 -459.332507213927 -0.000000023012 -459.332507213991 -0.000000000064 -459.332507214 8 4.576317956304e+02 -1.653726437737e+03 4.475113454194e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415271020 LenY= 1415120810 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. PT417.500S Tue Jul 18 19:24:14 2023 -19.18009 -19.15238 -19.14419 -19.14365 -19.13909 -19.13027 -1.08439 -1.03892 -1.03589 -1.02777 -1.02354 -1.01060 -0.58449 -0.57438 -0.55119 -0.55081 -0.54650 -0.54338 -0.53434 -0.45235 -0.43098 -0.42058 -0.40694 -0.40508 -0.38757 -0.35362 -0.34560 -0.34068 -0.33996 -0.32823 0.00379 0.02922 0.04071 0.06215 0.07310 0.09553 0.10613 0.11029 0.11607 0.12529 0.12766 0.14465 0.14837 0.15713 0.16063 0.16927 0.17328 0.18038 0.19658 0.20068 0.20733 0.22193 0.22547 0.22790 0.23995 0.25479 0.25727 0.27199 0.27892 0.28040 0.28736 0.29731 0.31396 0.31943 0.34656 0.41177 0.42533 0.46388 0.47062 0.47417 0.47927 0.48473 0.49100 0.49771 0.50212 0.51360 0.53523 0.55648 0.56682 0.57891 0.58520 0.61051 0.62959 0.63906 0.64817 0.67760 0.68811 0.70537 0.71196 0.72944 0.74508 0.76441 0.78721 0.79717 0.80663 0.81265 0.82637 0.83080 0.83325 0.84791 0.85841 0.86448 0.88224 0.89006 0.90675 0.92242 0.92738 0.94738 0.96200 0.98335 0.99011 1.00681 1.01162 1.01344 1.02148 1.02478 1.05355 1.05526 1.07662 1.08251 1.08794 1.09737 1.11724 1.13159 1.13932 1.14609 1.16142 1.17958 1.19097 1.20378 1.21446 1.22692 1.24111 1.25980 1.26500 1.29188 1.30139 1.33168 1.34832 1.36202 1.38599 1.39601 1.42454 1.45023 1.46290 1.47722 1.50298 1.50758 1.54118 1.55082 1.55859 1.56790 1.57370 1.60006 1.61993 1.62883 1.66516 1.67582 1.69949 1.73084 1.75772 1.76636 1.84501 1.85472 1.90922 1.93958 2.01046 2.13569 2.17467 2.20508 2.23737 2.26858 2.40562 2.65645 2.66569 2.68325 2.70449 2.71336 2.73264 2.78291 2.80408 2.81797 2.86132 2.88360 2.91437 2.96241 3.04791 3.06654 3.10989 3.11451 3.12673 3.15476 3.16104 3.19600 3.20621 3.22784 3.27148 3.28165 3.29745 3.31542 3.32676 3.34228 3.34867 3.37259 3.40201 3.40832 3.41830 3.43249 3.45213 3.46323 3.48717 3.50283 3.53061 3.55038 3.55867 3.57691 3.65274 3.65698 3.75470 3.80665 3.85465 3.89904 3.97116 3.97734 3.99746 4.00545 4.00857 4.02294 4.04477 4.05190 4.07957 4.12574 4.15791 4.20772 4.21271 4.22846 4.24263 4.31434 4.33238 4.33732 4.36178 4.39165 4.55138 4.55590 4.61833 4.62689 4.65087 4.67879 4.74625 4.75555 4.81579 4.83299 4.85229 4.88746 4.89705 5.03659 5.04568 5.08804 5.09973 5.10346 5.10897 5.13209 5.14127 5.15007 5.16813 5.20214 5.21491 5.22548 5.25401 5.26490 5.27931 5.30636 5.31172 5.36166 5.38826 5.39536 5.39830 5.41473 5.42946 5.45678 5.46348 5.48883 5.52197 5.55248 5.55980 5.57375 5.57620 5.58002 5.58563 5.60019 5.61707 5.64804 5.67366 5.69533 5.71584 5.71949 5.72279 5.75139 5.79525 5.85697 5.88483 5.91946 6.73850 6.76611 6.91338 6.93891 6.95596 6.96838 6.97400 6.98344 6.99519 6.99959 7.00899 7.04960 7.11317 14.35816 14.36836 14.37196 14.37275 14.38289 14.38928 14.39199 14.39777 14.40118 14.40342 14.40899 14.41345 14.41628 14.43638 14.44545 14.47549 14.47739 14.50206 14.63615 14.64272 14.66609 14.66938 14.67482 14.85736 14.87908 15.03306 15.03679 15.04951 15.06225 15.06624 49.94369 49.95768 49.98599 49.99975 50.04153 50.04679 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O H H H H H O H O H H H O H O H O H H -0.883520 0.641735 0.640282 0.487223 0.307996 0.298270 -0.806178 0.294637 -0.826218 0.537259 0.510007 0.294717 -0.629350 0.310908 -0.770481 0.287296 -0.611685 0.299759 0.617345 1.00000 0.3585 -1.9792 -3.3440 3.9023 1.8862 -31.4759 -31.6222 11.9808 -3.0616 -5.2412 22.2902 -11.0719 -11.2182 11.9808 -3.0616 -5.2412 -15.8276 2.6139 -11.3489 -9.7604 -33.3798 -20.5163 8.9643 -4.3213 -28.5732 2.4164 -386.9601 -580.6771 -128.1310 176.8551 -88.9090 109.6185 -31.6485 -4.5187 -30.9058 -217.4166 -151.9191 -116.7647 38.3554 19.1332 -41.7235 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-181 LAMSABHI 18-Jul-2023 0 Single Point basicity/ CONF55water 1 1 Version=EM64L-G16RevC.01 State=1-A HF=-459.3325072 RMSD=9.593e-09 Dipole=-0.5287955,-0.1504559,1.4334826 Quadrupole=-9.8966096,19.1559026,-9.259293,0.7789613,3.3679857,4.2926205 PG=C01 [X(H13O6)] 0 -0.1294770624 -1.117879886 0.5908135891 0 -0.5297265364 -0.332180863 0.0797725943 0 0.8924386045 -1.0252834056 0.5094089102 0 0.7861169931 1.4130546081 -1.0537064007 0 -0.1866922233 -3.787383602 -0.926517332 0 -2.1593880575 2.3539020074 1.9113204245 0 2.3704097682 -0.7294422102 0.2686702954 0 2.8265686223 -0.5200700865 1.0941098333 0 -0.9637779017 0.9615566609 -0.6814884055 0 -1.4521983362 1.5844340453 -0.0877011697 0 2.298320184 0.123445711 -0.2264307054 0 -1.5437410549 0.787490467 -1.4342434918 0 -0.9269702187 -3.3204721659 -0.5154689119 0 -1.2739342625 -3.9326147419 0.14771494 0 1.7528995016 1.484366469 -1.1906659812 0 2.0018942866 2.3351487389 -0.808707567 0 -2.2759935975 2.636010363 0.9944774275 0 -1.9208862753 3.5343248226 0.9652473325 0 -0.4275879864 -1.9859978681 0.1583186525