Gaussian 16 GINC-BELVIS8 LAMSABHI Optimization acidity/ CONF10 gas EM64L-G16RevC.01 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 17 17 30 30 198 (5D, 7F) 6-311+G(d,p) 45 45 C1[X(H11O6)] C1[X(H11O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=GD3BJ 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-1.0203,-.3952,-1.3067;-.8761,.4431,1.8197;-1.652,-.4983,-2.0183;-.3751,1.0694,-1.1192;.1326,-1.349,-1.3305;1.5946,.8904,-.1559;-1.9211,-.8713,1.0092;-1.3903,-1.6404,1.2238;-.1996,1.0707,2.1378;.6242,.7272,1.7654;-1.6375,-.6594,.0478;1.7655,-.6141,-.035;.9925,-1.9097,-1.2774;1.5345,-1.5568,-1.9846;.0999,1.9089,-.8446;-.1761,2.0164,.0734;2.091,.2191,.3461; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/lamsabhi/opt-b3lyp.gjf-5187242/Gau-30542.inp" -scrdir="/temporal/lamsabhi/opt-b3lyp.gjf-5187242/" chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/ga #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 acidity/ CONF10 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 -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 1 1 1 1 2 2 4 5 6 6 7 7 9 12 12 13 15 3 4 5 11 7 9 15 13 15 17 8 11 10 13 17 14 16 0.9571 1.6113 1.4965 1.5117 1.8646 0.976 1.0029 1.0279 1.9354 0.9742 0.9589 1.0245 0.9671 1.9545 0.9723 0.9584 0.9646 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 3 4 4 5 15 2 2 8 2 13 5 5 12 4 4 6 6 1 1 1 1 1 1 6 7 7 7 9 12 13 13 13 15 15 15 17 4 5 11 5 11 11 17 8 11 11 10 17 12 14 14 6 16 16 12 116.6586 115.3392 112.2032 105.8215 102.5958 102.5596 159.9711 99.0809 96.1395 102.8639 103.6833 161.7346 90.1179 103.5368 90.0714 91.2974 102.6103 86.615 102.5907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A20 A21 A22 A23 A24 A25 A26 A27 7 1 1 1 7 1 1 1 2 4 5 11 2 4 5 11 9 15 13 7 9 15 13 7 4 2 6 10 4 2 6 10 -1 -1 -1 -1 -2 -2 -2 -2 173.4098 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 171.1162 172.5017 174.0061 188.1947 173.8766 179.067 185.5787 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 3 3 4 4 5 5 3 3 4 4 11 11 3 3 5 5 11 11 8 11 17 17 15 17 17 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 6 6 6 12 12 12 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 9 9 15 15 17 13 13 17 2 8 2 8 2 8 12 14 12 14 12 14 6 16 6 16 6 16 10 10 4 16 12 5 14 6 -145.1474 115.0196 -17.8313 -117.6643 90.7735 -9.0595 162.8674 73.7767 32.6601 -56.4305 -73.5275 -162.6181 -151.5201 122.4999 -20.4887 -106.4686 85.1292 -0.8508 45.907 -57.5588 -50.9491 51.6083 62.9872 -57.3343 46.2027 24.0635 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 204 A 198 A 304 204 292.3021800834 17 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= 198 RedAO= T EigKep= 3.41D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 Berny optimization. local minimum Step number 30 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00165 0.00296 0.00573 0.00755 0.00918 0.01289 0.01739 0.02135 0.02443 0.03006 0.03146 0.03466 0.03607 0.04253 0.04714 0.05245 0.05363 0.05896 0.06106 0.06529 0.07097 0.08959 0.09953 0.10290 0.10895 0.11676 0.12610 0.13353 0.16134 0.16916 0.20312 0.26106 0.42202 0.43381 0.46022 0.51037 0.52444 0.52647 0.55037 0.55820 0.55926 0.56686 0.58646 1.99199 -3.52328438e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 1.81470 3.18912 2.90997 2.96984 3.53727 1.84987 1.88801 1.94180 3.63709 1.84888 1.81723 1.92859 1.83992 3.62191 1.84668 1.81561 1.83212 2.07731 2.06339 1.98456 1.82790 1.73493 1.71591 2.74451 1.87617 1.71805 1.80660 1.80709 2.86808 1.62938 1.82592 1.84150 1.62202 1.80283 1.53488 1.79086 2.97980 2.97075 3.00919 3.02282 3.25489 3.01400 3.07351 3.22179 -2.55059 1.83020 -0.30812 -2.21051 1.53905 -0.36335 2.82134 0.97568 0.45353 -1.39214 -1.31189 3.12563 -2.64064 2.11729 -0.26828 -1.79354 1.47599 -0.04927 0.79163 -1.05384 -1.06764 0.73376 1.29732 -0.58829 1.26487 0.04587 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00006 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00016 -0.00003 0.00024 -0.00037 0.00002 0.00002 0.00003 0.00027 -0.00001 0.00001 -0.00004 -0.00003 0.00005 -0.00000 0.00001 -0.00001 0.00009 0.00005 0.00001 0.00017 0.00019 -0.00062 0.00009 -0.00009 0.00007 -0.00005 0.00003 0.00011 0.00002 -0.00010 -0.00020 -0.00005 -0.00001 0.00012 -0.00002 0.00023 -0.00009 -0.00003 -0.00019 0.00007 0.00008 -0.00007 -0.00001 0.00004 0.00015 0.00029 0.00041 0.00038 0.00049 0.00004 0.00025 -0.00036 -0.00014 -0.00042 -0.00021 -0.00006 -0.00018 0.00033 0.00021 -0.00025 -0.00037 -0.00016 -0.00013 -0.00024 -0.00025 -0.00021 0.00005 -0.00008 0.00042 0.00000 0.00005 0.00001 -0.00016 -0.00018 0.00003 0.00000 0.00000 -0.00031 0.00001 -0.00000 0.00003 0.00003 -0.00014 0.00001 0.00000 0.00001 0.00002 0.00003 0.00004 -0.00003 -0.00003 -0.00006 0.00002 0.00011 -0.00009 0.00005 -0.00001 -0.00005 0.00003 0.00002 -0.00003 0.00000 -0.00001 0.00009 0.00001 -0.00008 -0.00006 -0.00004 0.00011 -0.00009 0.00001 -0.00002 0.00004 -0.00003 -0.00014 0.00002 -0.00009 -0.00002 -0.00013 0.00004 0.00007 0.00001 0.00004 0.00006 0.00009 -0.00001 -0.00011 0.00003 -0.00007 -0.00005 -0.00014 0.00005 0.00001 -0.00027 -0.00027 0.00019 -0.00016 -0.00014 0.00018 0.00000 -0.00011 -0.00002 0.00008 -0.00054 0.00004 0.00002 0.00003 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00009 0.00001 0.00001 0.00000 0.00012 0.00008 0.00005 0.00014 0.00016 -0.00068 0.00011 0.00001 -0.00002 0.00000 0.00002 0.00006 0.00005 -0.00009 -0.00023 -0.00005 -0.00002 0.00021 -0.00002 0.00015 -0.00015 -0.00007 -0.00007 -0.00002 0.00008 -0.00009 0.00004 0.00001 0.00002 0.00031 0.00032 0.00036 0.00036 0.00008 0.00032 -0.00034 -0.00010 -0.00036 -0.00012 -0.00007 -0.00028 0.00036 0.00015 -0.00030 -0.00051 -0.00011 -0.00012 -0.00051 -0.00052 -0.00002 -0.00011 -0.00022 0.00061 1.81470 3.18901 2.90994 2.96992 3.53673 1.84991 1.88803 1.94183 3.63706 1.84889 1.81724 1.92858 1.83992 3.62183 1.84670 1.81563 1.83212 2.07743 2.06347 1.98461 1.82805 1.73510 1.71523 2.74462 1.87618 1.71803 1.80661 1.80710 2.86814 1.62943 1.82583 1.84127 1.62197 1.80281 1.53509 1.79084 2.97996 2.97060 3.00912 3.02274 3.25486 3.01408 3.07342 3.22183 -2.55058 1.83022 -0.30781 -2.21020 1.53940 -0.36299 2.82142 0.97600 0.45318 -1.39223 -1.31225 3.12552 -2.64071 2.11701 -0.26793 -1.79340 1.47569 -0.04978 0.79152 -1.05396 -1.06815 0.73324 1.29730 -0.58840 1.26465 0.04648 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000013 0.001513 0.000442 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.761662e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 4 5 6 6 7 7 9 12 12 13 15 3 4 5 11 7 9 15 13 15 17 8 11 10 13 17 14 16 0.9603 1.6876 1.5399 1.5716 1.8718 0.9789 0.9991 1.0276 1.9247 0.9784 0.9616 1.0206 0.9736 1.9166 0.9772 0.9608 0.9695 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 3 3 4 4 5 15 2 2 8 2 13 5 5 12 4 4 6 6 1 1 1 1 1 1 6 7 7 7 9 12 13 13 13 15 15 15 17 4 5 11 5 11 11 17 8 11 11 10 17 12 14 14 6 16 16 12 119.0213 118.2238 113.7068 104.7311 99.4043 98.3146 157.2487 107.4964 98.4371 103.5108 103.5384 164.3286 93.3563 104.6176 105.51 92.9349 103.2943 87.9423 102.6084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A20 A21 A22 A23 A24 A25 A26 7 1 1 1 7 1 1 2 4 5 11 2 4 5 9 15 13 7 9 15 13 4 2 6 10 4 2 6 -1 -1 -1 -1 -2 -2 -2 170.7302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 170.2112 172.414 173.1947 186.4912 172.6893 176.0991 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 3 3 4 4 5 5 3 3 4 4 11 11 3 3 5 5 11 11 8 11 17 17 15 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 6 6 6 12 12 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 9 9 15 15 17 13 13 2 8 2 8 2 8 12 14 12 14 12 14 6 16 6 16 6 16 10 10 4 16 12 5 14 -146.1382 104.8627 -17.654 -126.6531 88.1808 -20.8182 161.6511 55.9024 25.9852 -79.7635 -75.1658 179.0855 -151.2974 121.3117 -15.3716 -102.7625 84.568 -2.8229 45.3571 -60.3806 -61.1713 42.0411 74.3309 -33.7065 72.472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) -0.0153069188 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-1.0203,-.3952,-1.3067;-.8761,.4431,1.8197;-1.652,-.4983,-2.0183;-.3751,1.0694,-1.1192;.1326,-1.349,-1.3305;1.5946,.8904,-.1559;-1.9212,-.8713,1.0092;-1.3903,-1.6404,1.2238;-.1996,1.0707,2.1378;.6242,.7272,1.7654;-1.6375,-.6594,.0478;1.7655,-.6141,-.035;.9925,-1.9097,-1.2774;1.5345,-1.5568,-1.9846;.0999,1.9089,-.8446;-.1761,2.0164,.0734;2.091,.2191,.3461; 0.000000 3.240034 0.000000 0.957129 4.027248 0.000000 1.611317 3.046380 2.212772 0.000000 1.496521 3.762044 2.093253 2.480080 0.000000 3.132860 3.194899 3.992178 2.199936 2.920939 0.000000 2.530109 1.864570 3.062263 3.269005 3.149694 4.101394 0.000000 2.844420 2.227215 3.447360 3.723313 2.988089 4.149456 0.958900 0.000000 3.832313 0.976032 4.673783 3.261712 4.241967 2.917655 2.829932 3.098881 0.000000 3.660875 1.527909 4.582535 3.071919 3.759936 2.158649 3.099330 3.155498 0.967102 0.000000 1.511717 2.221467 2.072423 2.438034 2.347076 3.590244 1.024539 1.551328 3.070619 3.160423 0.000000 3.070167 3.396372 3.953031 2.931154 2.210161 1.518958 3.840295 3.549188 3.379485 2.518540 3.404333 0.000000 2.519121 4.315018 3.087778 3.281796 1.027896 3.075876 3.846588 3.464969 4.686946 4.043264 3.199444 1.954477 0.000000 2.887233 4.927834 3.357906 3.360372 1.560890 3.055557 4.623293 4.342300 5.187014 4.484225 3.872732 2.177901 0.958440 0.000000 2.603336 3.193749 3.200214 1.002950 3.294109 1.935435 3.905240 4.370001 3.112432 2.912679 3.226637 3.129747 3.945389 3.920294 0.000000 2.904004 2.452573 3.588499 1.535850 3.659553 2.110908 3.501405 4.021229 2.270856 2.272781 3.048988 3.271258 4.313349 4.464238 0.964621 0.000000 3.576188 3.320419 4.484970 2.991905 3.017454 0.974154 4.210211 4.043183 3.030216 2.103368 3.842191 0.972281 2.893859 2.982551 2.870130 2.905919 0.000000 H11O6(1-) C1 1 C1 1 C1 1 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:.8692,1.0793,.9563;-1.942,.5283,-.5574;1.2686,1.684,1.5815;.1099,-.2012,1.5729;1.7912,.541,-.0925;.104,-1.8356,.1004;-.9191,2.0869,-.523;-.4815,1.9994,-1.3717;-2.3212,-.3703,-.5951;-1.581,-.9187,-.8894;-.2136,1.7404,.1342;.911,-1.2487,-1.0448;2.3401,.0655,-.8199;2.8549,-.5766,-.3287;-.4194,-1.0276,1.7794;-1.2687,-.844,1.3606;.2563,-1.9422,-.8558; 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0.000000 3.330505 0.000000 0.960298 4.129937 0.000000 1.687609 3.057057 2.311412 0.000000 1.539888 3.759614 2.166120 2.557519 0.000000 3.199381 3.165961 4.070683 2.213468 2.939004 0.000000 2.585864 1.871845 3.137895 3.284452 3.139517 4.083799 0.000000 2.924521 2.347530 3.505040 3.824241 3.012372 4.265313 0.961638 0.000000 3.900789 0.978908 4.750939 3.227951 4.229091 2.862983 2.838279 3.246987 0.000000 3.759002 1.533779 4.686981 3.087148 3.760799 2.125924 3.114069 3.316769 0.973642 0.000000 1.571572 2.259633 2.146056 2.486887 2.353936 3.612470 1.020567 1.557201 3.099740 3.209570 0.000000 3.155328 3.374716 4.046864 2.983440 2.227099 1.526307 3.836212 3.668033 3.349005 2.489342 3.436365 0.000000 2.560622 4.224496 3.171419 3.349988 1.027559 3.067645 3.764067 3.418223 4.594322 3.957179 3.155971 1.916634 0.000000 2.989589 5.026762 3.447341 3.642419 1.573938 3.340803 4.624446 4.344293 5.317476 4.634641 3.912703 2.362504 0.960781 0.000000 2.672466 3.154946 3.301488 0.999093 3.346666 1.924666 3.882977 4.448646 3.022075 2.874014 3.250333 3.143384 3.983041 4.232277 0.000000 2.978055 2.399967 3.685107 1.543900 3.695666 2.123747 3.458656 4.089932 2.174121 2.244743 3.058587 3.286899 4.313680 4.739092 0.969514 0.000000 3.643612 3.244148 4.563475 3.009652 3.030566 0.978387 4.161192 4.137653 2.940303 2.016019 3.840538 0.977223 2.869696 3.237185 2.852137 2.886746 0.000000 H11O6(1-) C1 1 C1 1 C1 1 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.0998,.9415,1.0277;-1.7779,.8284,-.6451;1.5946,1.4836,1.6468;-.0026,-.187,1.6271;1.8803,.1852,-.0633;-.2514,-1.8258,.1601;-.4841,2.1803,-.5982;.0182,2.1283,-1.4166;-2.3075,.0054,-.6246;-1.6789,-.6776,-.9185;.1418,1.7646,.0925;.6857,-1.4527,-.9855;2.266,-.3793,-.8304;2.9201,-.9442,-.4106;-.7026,-.884,1.7767;-1.4752,-.5274,1.3119;-.1284,-1.9607,-.8011; 1.7042137 1.5118837 1.2437420 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 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= 198 RedAO= T EigKep= 4.17D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 9.70435500e-01 4.06114317e-01 1.45832340e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 8 1 1 1 1 1 8 1 8 1 1 1 8 1 8 1 8 -0.001635442 0.001258242 -0.002421673 -0.003256314 -0.001811215 -0.000308185 -0.002435904 -0.000369355 -0.002667222 -0.000629116 0.000249549 -0.001158916 0.000193768 -0.000923904 -0.000945976 -0.000806630 0.002745711 -0.002849858 -0.000465175 0.002645090 0.003006181 0.000247963 -0.003759074 0.000997844 -0.000351521 0.003842553 0.000822422 0.004400417 -0.001623381 -0.000608502 -0.001046970 -0.000962822 0.000154350 -0.000252721 -0.003866189 -0.000967319 0.001913062 -0.001280821 0.003035996 0.002015574 -0.000484888 -0.003068365 0.003287788 0.000976535 -0.000248673 -0.001799002 0.002158374 0.003208226 0.000620224 0.001205595 0.004019668 0.004400417 0.002080672 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -458.300287957585 -458.300288200834 -0.000000243250 -458.300288199360 0.000000001475 -458.300288204728 -0.000000005369 -458.300288204862 -0.000000000134 -458.300288204868 -0.000000000005 -458.300288205 6 4.568493504253e+02 -1.677760607972e+03 4.712370154668e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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) PT8730.100S Tue Jul 18 13:28:37 2023 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.120692 0.412590 0.243111 0.449684 0.477017 0.317645 -0.722835 0.221769 -0.744075 0.329767 0.454344 0.359035 -0.739901 0.220628 -0.734417 0.282683 -0.706352 -1.00000 -18.96434 -18.96115 -18.95713 -18.95344 -18.94809 -18.91323 -0.85738 -0.84913 -0.84528 -0.83496 -0.83227 -0.76575 -0.37656 -0.36954 -0.36625 -0.35507 -0.35391 -0.27470 -0.25205 -0.24395 -0.24072 -0.23119 -0.21109 -0.16347 -0.16092 -0.15864 -0.15078 -0.14479 -0.12043 -0.11921 0.14523 0.18030 0.19550 0.19971 0.23507 0.24439 0.25126 0.25395 0.26435 0.28191 0.29056 0.29890 0.30545 0.30787 0.31757 0.33742 0.34770 0.35455 0.35816 0.37184 0.37499 0.38599 0.39567 0.40081 0.40499 0.41449 0.42031 0.45868 0.46499 0.48340 0.50951 0.54811 0.57337 0.57931 0.59694 0.64196 0.65596 0.67355 0.67897 0.69517 0.72865 0.75453 0.76209 0.77177 0.78738 0.80281 1.07004 1.08633 1.10132 1.11997 1.14125 1.14881 1.15897 1.16559 1.17465 1.18068 1.19595 1.20855 1.21457 1.23518 1.25113 1.26787 1.28196 1.29869 1.39950 1.41180 1.41441 1.44030 1.45210 1.45384 1.46711 1.50582 1.51158 1.54426 1.56087 1.57182 1.61821 1.63468 1.64531 1.65548 1.67941 1.70879 1.73677 1.74710 1.77792 1.81423 1.84204 1.88534 1.90088 1.90137 1.92118 1.95216 2.14359 2.16756 2.21088 2.22014 2.27201 2.31672 2.36301 2.41728 2.47373 2.47812 2.58559 2.67979 2.71512 2.73892 2.76079 2.76213 2.82066 2.84636 2.88649 2.91238 2.95015 2.99189 3.16633 3.18151 3.24411 3.26160 3.26865 3.27810 3.27967 3.28910 3.30261 3.31462 3.33953 3.36861 3.40136 3.43591 3.46074 3.47838 3.51190 3.51975 3.54391 3.80359 3.85772 3.88138 3.93565 3.94425 4.05081 4.06453 4.07228 4.07946 4.09079 4.10631 5.15289 5.16491 5.17044 5.20673 5.22694 5.23766 5.25363 5.47236 5.52480 5.52642 5.55881 5.61209 5.73399 5.81550 5.82577 5.85421 5.85700 5.88927 50.03100 50.04795 50.06096 50.06670 50.08683 50.16044 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.104197 0.411811 0.241473 0.431458 0.445120 0.319484 -0.713159 0.223876 -0.750076 0.343056 0.434756 0.390125 -0.744348 0.222531 -0.732485 0.298493 -0.717919 -1.00000 1.27469685e+00 3.22747955e-01 -4.28382540e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2400 0.8203 -0.0109 3.3422 -56.1814 -57.8063 -52.3418 -0.7778 2.0169 -0.2482 -0.7382 -2.3631 3.1013 -0.7778 2.0169 -0.2482 33.6688 -0.8891 -15.8818 13.6593 -9.2191 20.4907 4.3652 18.5592 5.5077 -2.1156 -655.6273 -608.2429 -352.9938 -25.1235 1.3964 16.4932 -11.2008 22.9397 12.1890 -164.6726 -171.7688 -138.9077 8.7886 -0.4675 -0.2140 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.3002882 8.484E-9 8.994E-6 -1.3369612,-0.9449427,2.2819039,-0.7966732,0.5262328,-1.4539707 C01 [X(H11O6)] -0.0897107 -0.9534305 -0.9010876 -0.000011512 0.000001543 0.000003232 -0.000019151 -0.000022316 -0.000016030 -0.000004750 -0.000001355 -0.000003210 0.000005351 0.000004759 0.000001954 -0.000003388 -0.000006176 0.000008952 -0.000016599 -0.000000163 -0.000001197 0.000006189 -0.000006535 0.000005574 -0.000001381 -0.000002319 0.000005131 0.000005756 0.000019650 0.000011723 0.000015470 -0.000005530 -0.000011763 0.000012226 0.000008363 -0.000009075 -0.000005656 -0.000012990 -0.000006667 0.000001084 0.000007347 0.000002637 0.000005528 0.000002037 -0.000001059 0.000014045 -0.000000898 -0.000003523 -0.000010106 0.000002323 0.000007587 0.000006891 0.000012260 0.000005734 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-1.0502,-.3815,-1.387;-.8201,.43,1.8349;-1.6886,-.4941,-2.0955;-.4007,1.1506,-1.1063;.1584,-1.3343,-1.3375;1.5875,.9455,-.1553;-1.873,-.8814,1.0129;-1.4545,-1.7318,1.1754;-.1547,1.0924,2.1118;.6801,.7394,1.7562;-1.633,-.6792,.0418;1.8003,-.562,-.0461;1.0121,-1.8859,-1.1861;1.4899,-1.8264,-2.0175;.0753,1.9633,-.7729;-.2138,2.0281,.1502;2.0716,.2785,.3721; Gaussian 16 GINC-BELVIS8 LAMSABHI Optimization acidity/ CONF10 gas EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-1.0502,-.3815,-1.387;-.8201,.43,1.8349;-1.6886,-.4941,-2.0955;-.4007,1.1506,-1.1063;.1584,-1.3343,-1.3375;1.5876,.9455,-.1553;-1.873,-.8814,1.0129;-1.4545,-1.7318,1.1754;-.1547,1.0924,2.1118;.6801,.7394,1.7562;-1.633,-.6792,.0418;1.8003,-.562,-.0461;1.0121,-1.8859,-1.1861;1.4899,-1.8264,-2.0175;.0753,1.9633,-.7729;-.2138,2.0281,.1502;2.0716,.2785,.3721; Optimization acidity/ CONF10 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/gas/CONF10/opt-b3lyp.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 1 2 2 4 5 6 6 7 7 9 12 12 13 15 3 4 5 11 7 9 15 13 15 17 8 11 10 13 17 14 16 0.9603 1.6876 1.5399 1.5716 1.8718 0.9789 0.9991 1.0276 1.9247 0.9784 0.9616 1.0206 0.9736 1.9166 0.9772 0.9608 0.9695 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 3 4 4 5 15 2 2 8 2 13 5 5 12 4 4 6 6 1 1 1 1 1 1 6 7 7 7 9 12 13 13 13 15 15 15 17 4 5 11 5 11 11 17 8 11 11 10 17 12 14 14 6 16 16 12 119.0213 118.2238 113.7068 104.7311 99.4043 98.3146 157.2487 107.4964 98.4371 103.5108 103.5384 164.3286 93.3563 104.6176 105.51 92.9349 103.2943 87.9423 102.6084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A20 A21 A22 A23 A24 A25 A26 A27 7 1 1 1 7 1 1 1 2 4 5 11 2 4 5 11 9 15 13 7 9 15 13 7 4 2 6 10 4 2 6 10 -1 -1 -1 -1 -2 -2 -2 -2 170.7302 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 170.2112 172.414 173.1947 186.4912 172.6893 176.0991 184.5948 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 3 3 4 4 5 5 3 3 4 4 11 11 3 3 5 5 11 11 8 11 17 17 15 17 17 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 7 6 6 6 12 12 12 7 7 7 7 7 7 13 13 13 13 13 13 15 15 15 15 15 15 9 9 15 15 17 13 13 17 2 8 2 8 2 8 12 14 12 14 12 14 6 16 6 16 6 16 10 10 4 16 12 5 14 6 -146.1382 104.8627 -17.654 -126.6531 88.1808 -20.8182 161.6511 55.9024 25.9852 -79.7635 -75.1658 179.0855 -151.2974 121.3117 -15.3716 -102.7625 84.568 -2.8229 45.3571 -60.3806 -61.1713 42.0411 74.3309 -33.7065 72.472 2.6282 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00116 0.00139 0.00183 0.00348 0.00407 0.00500 0.00545 0.00625 0.00910 0.01038 0.01172 0.01342 0.01483 0.01717 0.01805 0.01864 0.02335 0.02755 0.02812 0.03037 0.03199 0.03361 0.03613 0.04117 0.05440 0.07427 0.07634 0.08173 0.08803 0.10728 0.16642 0.22850 0.33999 0.35966 0.40476 0.45418 0.47301 0.47743 0.48775 0.50202 0.53883 0.53946 0.54078 1.04689 Angle between quadratic step and forces= 78.96 degrees. 1 2 0.00118866 0.00000085 0.00000058 0.00000011 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 1.81470 3.18912 2.90997 2.96984 3.53727 1.84987 1.88801 1.94180 3.63709 1.84888 1.81723 1.92859 1.83992 3.62191 1.84668 1.81561 1.83212 2.07731 2.06339 1.98456 1.82790 1.73493 1.71591 2.74451 1.87617 1.71805 1.80660 1.80709 2.86808 1.62938 1.82592 1.84150 1.62202 1.80283 1.53488 1.79086 2.97980 2.97075 3.00919 3.02282 3.25489 3.01400 3.07351 3.22179 -2.55059 1.83020 -0.30812 -2.21051 1.53905 -0.36335 2.82134 0.97568 0.45353 -1.39214 -1.31189 3.12563 -2.64064 2.11729 -0.26828 -1.79354 1.47599 -0.04927 0.79163 -1.05384 -1.06764 0.73376 1.29732 -0.58829 1.26487 0.04587 0.00001 0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00002 0.00000 0.00001 -0.00006 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00005 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00002 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 0.00027 0.00012 -0.00016 -0.00066 0.00009 -0.00003 -0.00002 -0.00110 0.00005 0.00000 0.00003 0.00005 -0.00045 0.00003 0.00000 0.00003 0.00053 0.00029 0.00011 0.00011 0.00044 -0.00186 0.00060 0.00002 -0.00021 0.00007 -0.00009 0.00004 0.00025 0.00005 -0.00031 0.00010 -0.00007 0.00031 0.00001 0.00016 -0.00039 -0.00012 0.00008 0.00011 -0.00002 -0.00018 0.00018 0.00018 0.00020 0.00125 0.00127 0.00109 0.00111 0.00038 0.00065 -0.00083 -0.00056 -0.00084 -0.00057 -0.00038 -0.00070 0.00073 0.00040 -0.00112 -0.00145 -0.00107 -0.00107 -0.00119 -0.00125 0.00018 0.00061 0.00069 0.00066 0.00000 0.00027 0.00012 -0.00016 -0.00066 0.00009 -0.00003 -0.00002 -0.00110 0.00005 0.00000 0.00003 0.00005 -0.00045 0.00003 0.00000 0.00003 0.00053 0.00029 0.00011 0.00011 0.00044 -0.00186 0.00060 0.00002 -0.00021 0.00007 -0.00009 0.00004 0.00025 0.00005 -0.00031 0.00010 -0.00007 0.00031 0.00001 0.00016 -0.00039 -0.00012 0.00008 0.00011 -0.00002 -0.00018 0.00018 0.00018 0.00020 0.00125 0.00127 0.00109 0.00111 0.00038 0.00065 -0.00083 -0.00056 -0.00084 -0.00057 -0.00038 -0.00070 0.00073 0.00040 -0.00113 -0.00145 -0.00107 -0.00107 -0.00119 -0.00125 0.00018 0.00061 0.00069 0.00066 1.81470 3.18939 2.91009 2.96969 3.53661 1.84995 1.88798 1.94178 3.63599 1.84893 1.81724 1.92863 1.83996 3.62146 1.84671 1.81562 1.83215 2.07784 2.06368 1.98467 1.82801 1.73538 1.71405 2.74510 1.87618 1.71784 1.80667 1.80700 2.86811 1.62963 1.82597 1.84118 1.62212 1.80275 1.53520 1.79086 2.97997 2.97036 3.00907 3.02289 3.25500 3.01398 3.07333 3.22196 -2.55041 1.83040 -0.30687 -2.20924 1.54014 -0.36223 2.82172 0.97633 0.45270 -1.39270 -1.31273 3.12506 -2.64101 2.11658 -0.26755 -1.79314 1.47487 -0.05072 0.79056 -1.05491 -1.06883 0.73251 1.29750 -0.58768 1.26556 0.04653 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000062 0.000013 0.004579 0.001189 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.217601e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 291.3890198029 17 17 17 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) -0.0150659276 0.000000 3.330505 0.000000 0.960298 4.129937 0.000000 1.687609 3.057057 2.311412 0.000000 1.539888 3.759614 2.166120 2.557519 0.000000 3.199381 3.165961 4.070683 2.213468 2.939004 0.000000 2.585864 1.871845 3.137895 3.284452 3.139517 4.083799 0.000000 2.924521 2.347530 3.505040 3.824241 3.012372 4.265313 0.961638 0.000000 3.900789 0.978908 4.750939 3.227951 4.229091 2.862983 2.838279 3.246987 0.000000 3.759002 1.533779 4.686981 3.087148 3.760799 2.125924 3.114069 3.316769 0.973642 0.000000 1.571572 2.259633 2.146056 2.486887 2.353936 3.612470 1.020567 1.557201 3.099740 3.209570 0.000000 3.155328 3.374716 4.046864 2.983440 2.227099 1.526307 3.836212 3.668033 3.349005 2.489342 3.436365 0.000000 2.560622 4.224496 3.171419 3.349988 1.027559 3.067645 3.764067 3.418223 4.594322 3.957179 3.155971 1.916634 0.000000 2.989589 5.026762 3.447341 3.642419 1.573938 3.340803 4.624446 4.344293 5.317476 4.634641 3.912703 2.362504 0.960781 0.000000 2.672466 3.154946 3.301488 0.999093 3.346666 1.924666 3.882977 4.448646 3.022075 2.874014 3.250333 3.143384 3.983041 4.232277 0.000000 2.978055 2.399967 3.685107 1.543900 3.695666 2.123747 3.458656 4.089932 2.174121 2.244743 3.058587 3.286899 4.313680 4.739092 0.969514 0.000000 3.643612 3.244148 4.563475 3.009652 3.030566 0.978387 4.161192 4.137653 2.940303 2.016019 3.840538 0.977223 2.869696 3.237185 2.852137 2.886746 0.000000 H11O6(1-) C1 1 C1 1 C1 1 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.0998,.9415,1.0277;-1.7779,.8284,-.6451;1.5946,1.4836,1.6468;-.0026,-.187,1.6271;1.8803,.1852,-.0633;-.2514,-1.8258,.1601;-.4841,2.1803,-.5982;.0182,2.1283,-1.4166;-2.3075,.0054,-.6246;-1.6789,-.6776,-.9185;.1418,1.7646,.0925;.6857,-1.4527,-.9855;2.266,-.3793,-.8304;2.9201,-.9442,-.4106;-.7026,-.884,1.7767;-1.4752,-.5274,1.3119;-.1284,-1.9607,-.8011; 1.7042137 1.5118837 1.2437420 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= 198 RedAO= T EigKep= 4.17D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.300288204874 -458.300288205 1 4.568493443490e+02 -1.677760600325e+03 4.712370138954e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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= 17. Will process 18 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111 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. 5158 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=202343729. 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= 19701 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 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 9.33D-15 1.85D-09 XBig12= 3.26D+01 1.52D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 9.33D-15 1.85D-09 XBig12= 2.04D+00 2.66D-01. 51 vectors produced by pass 2 Test12= 9.33D-15 1.85D-09 XBig12= 1.30D-02 1.68D-02. 51 vectors produced by pass 3 Test12= 9.33D-15 1.85D-09 XBig12= 4.01D-05 9.96D-04. 51 vectors produced by pass 4 Test12= 9.33D-15 1.85D-09 XBig12= 6.77D-08 2.83D-05. 33 vectors produced by pass 5 Test12= 9.33D-15 1.85D-09 XBig12= 7.20D-11 8.86D-07. 4 vectors produced by pass 6 Test12= 9.33D-15 1.85D-09 XBig12= 4.97D-14 3.24D-08. 1 vectors produced by pass 7 Test12= 9.33D-15 1.85D-09 XBig12= 6.37D-17 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 293 with 54 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 58.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 61.127 -0.057 58.187 -0.008 0.497 56.693 70.196 -0.338 67.022 -0.095 0.803 68.224 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT2151.400S Tue Jul 18 13:33:47 2023 -18.96434 -18.96115 -18.95713 -18.95344 -18.94809 -18.91323 -0.85738 -0.84913 -0.84528 -0.83496 -0.83227 -0.76575 -0.37656 -0.36954 -0.36625 -0.35507 -0.35391 -0.27470 -0.25205 -0.24395 -0.24072 -0.23119 -0.21109 -0.16347 -0.16092 -0.15864 -0.15078 -0.14479 -0.12043 -0.11921 0.14523 0.18030 0.19550 0.19971 0.23507 0.24439 0.25126 0.25395 0.26435 0.28191 0.29056 0.29890 0.30545 0.30787 0.31757 0.33742 0.34770 0.35455 0.35816 0.37184 0.37499 0.38599 0.39567 0.40081 0.40499 0.41449 0.42031 0.45869 0.46499 0.48340 0.50951 0.54811 0.57337 0.57931 0.59694 0.64196 0.65596 0.67355 0.67897 0.69517 0.72865 0.75453 0.76209 0.77177 0.78738 0.80281 1.07004 1.08633 1.10132 1.11997 1.14125 1.14881 1.15897 1.16559 1.17465 1.18068 1.19595 1.20855 1.21457 1.23518 1.25113 1.26787 1.28196 1.29869 1.39950 1.41180 1.41441 1.44030 1.45210 1.45384 1.46711 1.50582 1.51158 1.54426 1.56087 1.57182 1.61821 1.63468 1.64531 1.65548 1.67941 1.70879 1.73677 1.74710 1.77792 1.81423 1.84204 1.88534 1.90088 1.90137 1.92118 1.95216 2.14359 2.16756 2.21088 2.22014 2.27201 2.31672 2.36301 2.41728 2.47373 2.47812 2.58559 2.67979 2.71512 2.73892 2.76079 2.76213 2.82066 2.84636 2.88649 2.91238 2.95015 2.99189 3.16633 3.18151 3.24411 3.26160 3.26865 3.27810 3.27967 3.28910 3.30261 3.31462 3.33953 3.36861 3.40136 3.43591 3.46074 3.47838 3.51190 3.51975 3.54391 3.80359 3.85772 3.88138 3.93565 3.94425 4.05081 4.06453 4.07228 4.07946 4.09079 4.10631 5.15289 5.16491 5.17044 5.20673 5.22694 5.23766 5.25363 5.47236 5.52480 5.52642 5.55881 5.61209 5.73399 5.81550 5.82577 5.85421 5.85700 5.88927 50.03100 50.04795 50.06096 50.06670 50.08683 50.16044 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.104196 0.411811 0.241473 0.431458 0.445120 0.319484 -0.713159 0.223876 -0.750076 0.343056 0.434756 0.390124 -0.744348 0.222531 -0.732485 0.298493 -0.717919 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 7 9 13 15 17 O O O O O O -0.862723 -0.054527 0.004792 -0.076697 -0.002535 -0.008310 -1.00000 1.27469660e+00 3.22747592e-01 -4.28361039e-03 6.11268296e+01 -5.67125568e-02 5.81865986e+01 -8.44911795e-03 4.97199409e-01 5.66931203e+01 -4.5990 -2.8210 -0.0006 -0.0003 0.0008 2.7218 36.7081 59.1592 78.6147 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.7075 59.1584 78.6145 95.3014 121.9776 142.9805 188.1252 210.8513 219.5665 262.7809 272.3864 311.7225 335.1393 340.7613 410.1792 447.4831 529.8325 552.3425 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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 -458.3002882 3.282E-9 8.989E-6 0.137434 0.1505958 -458.1496924 -458.1487482 -458.2016161 -1.3369584,-0.9449451,2.2819035,-0.7966726,0.5262328,-1.4539708 C01 [X(H11O6)] -0.0897105 -0.9534301 -0.9010876 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-0.203256 1.1616425 0.3297894 0.0629266 0.0452468 0.0882706 0.5054288 0.191786 0.0519665 0.1538044 0.3765008 -1.0654057 0.2262758 -0.0721176 0.2583298 -0.9869915 -0.1893839 -0.1696059 -0.1425731 -0.4797437 0.2476217 0.0135622 0.0251893 -0.0179916 0.3057927 0.0785308 0.0875094 0.027816 0.1056142 -0.7949094 -0.0280711 -0.1794553 -0.010852 -1.0467768 -0.0685464 -0.1684013 -0.0586888 -0.700981 0.2606611 -0.0286642 0.0514754 -0.0447417 0.325567 -0.0128684 0.017274 -0.0629804 0.4072655 -0.8762128 0.0615603 0.0648767 0.0837513 -0.8253287 -0.0764241 0.064363 -0.0437344 -0.7273995 58.4185987|-0.232725|58.5205319|-0.4610534|2.2250601|59.0674179 -0.000011534 0.000001524 0.000003201 -0.000019159 -0.000022327 -0.000016029 -0.000004727 -0.000001349 -0.000003185 0.000005350 0.000004761 0.000001951 -0.000003448 -0.000006126 0.000008940 -0.000016545 -0.000000211 -0.000001172 0.000006189 -0.000006525 0.000005599 -0.000001378 -0.000002328 0.000005132 0.000005745 0.000019666 0.000011729 0.000015491 -0.000005538 -0.000011770 0.000012223 0.000008362 -0.000009092 -0.000005631 -0.000012935 -0.000006641 0.000001130 0.000007293 0.000002647 0.000005538 0.000002039 -0.000001065 0.000014042 -0.000000886 -0.000003512 -0.000010105 0.000002327 0.000007575 0.000006819 0.000012254 0.000005692 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-1.0502,-.3815,-1.387;-.8201,.43,1.8349;-1.6886,-.4941,-2.0955;-.4007,1.1506,-1.1063;.1584,-1.3343,-1.3375;1.5875,.9455,-.1553;-1.873,-.8814,1.0129;-1.4545,-1.7318,1.1754;-.1547,1.0924,2.1118;.6801,.7394,1.7562;-1.633,-.6792,.0418;1.8003,-.562,-.0461;1.0121,-1.8859,-1.1861;1.4899,-1.8264,-2.0175;.0753,1.9633,-.7729;-.2138,2.0281,.1502;2.0716,.2785,.3721; Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] 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 95.9964 AuxInfo=1/0/N:1;7;9;13;15;17;2;3;4;5;6;8;10;11;12;14;16/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-1.0502,-.3815,-1.387;-.8201,.43,1.8349;-1.6886,-.4941,-2.0955;-.4007,1.1506,-1.1063;.1584,-1.3343,-1.3375;1.5876,.9455,-.1553;-1.873,-.8814,1.0129;-1.4545,-1.7318,1.1754;-.1547,1.0924,2.1118;.6801,.7394,1.7562;-1.633,-.6792,.0418;1.8003,-.562,-.0461;1.0121,-1.8859,-1.1861;1.4899,-1.8264,-2.0175;.0753,1.9633,-.7729;-.2138,2.0281,.1502;2.0716,.2785,.3721; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #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 acidity/ CONF10 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 291.3890198029 17 17 17 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) -0.0150659276 0.000000 3.330505 0.000000 0.960298 4.129937 0.000000 1.687609 3.057057 2.311412 0.000000 1.539888 3.759614 2.166120 2.557519 0.000000 3.199381 3.165961 4.070683 2.213468 2.939004 0.000000 2.585864 1.871845 3.137895 3.284452 3.139517 4.083799 0.000000 2.924521 2.347530 3.505040 3.824241 3.012372 4.265313 0.961638 0.000000 3.900789 0.978908 4.750939 3.227951 4.229091 2.862983 2.838279 3.246987 0.000000 3.759002 1.533779 4.686981 3.087148 3.760799 2.125924 3.114069 3.316769 0.973642 0.000000 1.571572 2.259633 2.146056 2.486887 2.353936 3.612470 1.020567 1.557201 3.099740 3.209570 0.000000 3.155328 3.374716 4.046864 2.983440 2.227099 1.526307 3.836212 3.668033 3.349005 2.489342 3.436365 0.000000 2.560622 4.224496 3.171419 3.349988 1.027559 3.067645 3.764067 3.418223 4.594322 3.957179 3.155971 1.916634 0.000000 2.989589 5.026762 3.447341 3.642419 1.573938 3.340803 4.624446 4.344293 5.317476 4.634641 3.912703 2.362504 0.960781 0.000000 2.672466 3.154946 3.301488 0.999093 3.346666 1.924666 3.882977 4.448646 3.022075 2.874014 3.250333 3.143384 3.983041 4.232277 0.000000 2.978055 2.399967 3.685107 1.543900 3.695666 2.123747 3.458656 4.089932 2.174121 2.244743 3.058587 3.286899 4.313680 4.739092 0.969514 0.000000 3.643612 3.244148 4.563475 3.009652 3.030566 0.978387 4.161192 4.137653 2.940303 2.016019 3.840538 0.977223 2.869696 3.237185 2.852137 2.886746 0.000000 H11O6(1-) C1 1 C1 1 C1 1 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.0998,.9415,1.0277;-1.7779,.8284,-.6451;1.5946,1.4836,1.6468;-.0026,-.187,1.6271;1.8803,.1852,-.0633;-.2514,-1.8258,.1601;-.4841,2.1803,-.5982;.0182,2.1283,-1.4166;-2.3075,.0054,-.6246;-1.6789,-.6776,-.9185;.1418,1.7646,.0925;.6857,-1.4527,-.9855;2.266,-.3793,-.8304;2.9201,-.9442,-.4106;-.7026,-.884,1.7767;-1.4752,-.5274,1.3119;-.1284,-1.9607,-.8011; 1.7042137 1.5118837 1.2437420 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= 198 RedAO= T EigKep= 4.17D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.300288204873 -458.300288205 1 4.568493542230e+02 -1.677760603473e+03 4.712370071697e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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. PT60.700S Tue Jul 18 13:33:57 2023 -18.96434 -18.96115 -18.95713 -18.95344 -18.94809 -18.91324 -0.85738 -0.84913 -0.84528 -0.83496 -0.83227 -0.76575 -0.37656 -0.36954 -0.36625 -0.35507 -0.35391 -0.27470 -0.25205 -0.24395 -0.24072 -0.23119 -0.21109 -0.16347 -0.16092 -0.15864 -0.15078 -0.14479 -0.12043 -0.11921 0.14523 0.18030 0.19550 0.19971 0.23507 0.24439 0.25126 0.25395 0.26435 0.28191 0.29056 0.29890 0.30545 0.30787 0.31757 0.33742 0.34770 0.35455 0.35816 0.37184 0.37499 0.38599 0.39567 0.40081 0.40499 0.41449 0.42031 0.45868 0.46499 0.48340 0.50951 0.54811 0.57337 0.57931 0.59694 0.64196 0.65596 0.67355 0.67897 0.69517 0.72865 0.75453 0.76209 0.77177 0.78738 0.80281 1.07004 1.08633 1.10132 1.11997 1.14125 1.14881 1.15897 1.16559 1.17465 1.18068 1.19595 1.20855 1.21457 1.23518 1.25113 1.26787 1.28196 1.29869 1.39950 1.41180 1.41441 1.44030 1.45210 1.45384 1.46711 1.50582 1.51158 1.54426 1.56087 1.57182 1.61821 1.63468 1.64531 1.65548 1.67941 1.70879 1.73677 1.74710 1.77792 1.81423 1.84204 1.88534 1.90088 1.90137 1.92118 1.95216 2.14359 2.16756 2.21088 2.22014 2.27201 2.31672 2.36301 2.41728 2.47373 2.47812 2.58559 2.67979 2.71512 2.73892 2.76079 2.76213 2.82066 2.84636 2.88649 2.91238 2.95015 2.99189 3.16633 3.18151 3.24411 3.26160 3.26865 3.27810 3.27967 3.28910 3.30261 3.31462 3.33953 3.36861 3.40136 3.43591 3.46074 3.47838 3.51190 3.51975 3.54391 3.80359 3.85772 3.88138 3.93565 3.94425 4.05081 4.06453 4.07228 4.07946 4.09079 4.10631 5.15289 5.16491 5.17044 5.20673 5.22694 5.23766 5.25362 5.47236 5.52480 5.52642 5.55881 5.61209 5.73399 5.81550 5.82577 5.85421 5.85700 5.88927 50.03100 50.04795 50.06096 50.06670 50.08683 50.16044 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.104197 0.411811 0.241473 0.431458 0.445120 0.319485 -0.713159 0.223876 -0.750076 0.343056 0.434756 0.390125 -0.744348 0.222531 -0.732485 0.298493 -0.717919 -1.00000 3.2400 0.8203 -0.0109 3.3422 -56.1814 -57.8063 -52.3418 -0.7778 2.0169 -0.2482 -0.7382 -2.3631 3.1013 -0.7778 2.0169 -0.2482 33.6688 -0.8891 -15.8818 13.6593 -9.2191 20.4907 4.3652 18.5592 5.5077 -2.1156 -655.6273 -608.2428 -352.9937 -25.1234 1.3964 16.4933 -11.2007 22.9397 12.1890 -164.6725 -171.7688 -138.9077 8.7886 -0.4675 -0.2140 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF10 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3002882 RMSD=5.278e-09 Dipole=-0.089711,-0.9534307,-0.9010877 Quadrupole=-1.3369617,-0.944942,2.2819037,-0.7966735,0.526232,-1.4539703 PG=C01 [X(H11O6)] 0 -1.0502353942 -0.3814809951 -1.3870398923 0 -0.8201127901 0.429977582 1.8348916735 0 -1.6886304185 -0.494141331 -2.095510712 0 -0.4006605704 1.150589776 -1.1062602488 0 0.1584355377 -1.3343287787 -1.3375466286 0 1.5875495195 0.9454918761 -0.1552632301 0 -1.8729772411 -0.8813838826 1.0129362809 0 -1.4545304344 -1.7318350256 1.1753635122 0 -0.1547391857 1.0924490737 2.1117843347 0 0.6800601235 0.7394299075 1.7561639874 0 -1.632952686 -0.679150203 0.0418306836 0 1.8002876013 -0.5619718689 -0.0461309557 0 1.0120805409 -1.8858911266 -1.1860657864 0 1.4899015928 -1.8264339342 -2.0174809198 0 0.0753155717 1.9633181464 -0.7729343518 0 -0.2138192491 2.0281124664 0.1501913799 0 2.0715714558 0.2785291217 0.3721119826 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read pop=nbo7read 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-1.0502,-.3815,-1.387;-.8201,.43,1.8349;-1.6886,-.4941,-2.0955;-.4007,1.1506,-1.1063;.1584,-1.3343,-1.3375;1.5876,.9455,-.1553;-1.873,-.8814,1.0129;-1.4545,-1.7318,1.1754;-.1547,1.0924,2.1118;.6801,.7394,1.7562;-1.633,-.6792,.0418;1.8003,-.562,-.0461;1.0121,-1.8859,-1.1861;1.4899,-1.8264,-2.0175;.0753,1.9633,-.7729;-.2138,2.0281,.1502;2.0716,.2785,.3721; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj geom=check guess=read 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=1,74=-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=1,40=2,113=1,114=1,124=2103/1,12 99/5=1,9=1/99 Wavefunction acidity/ CONF10 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 204 A 198 A 198 304 204 30 30 291.3890198029 17 17 17 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) -0.0150659276 0.000000 3.330505 0.000000 0.960298 4.129937 0.000000 1.687609 3.057057 2.311412 0.000000 1.539888 3.759614 2.166120 2.557519 0.000000 3.199381 3.165961 4.070683 2.213468 2.939004 0.000000 2.585864 1.871845 3.137895 3.284452 3.139517 4.083799 0.000000 2.924521 2.347530 3.505040 3.824241 3.012372 4.265313 0.961638 0.000000 3.900789 0.978908 4.750939 3.227951 4.229091 2.862983 2.838279 3.246987 0.000000 3.759002 1.533779 4.686981 3.087148 3.760799 2.125924 3.114069 3.316769 0.973642 0.000000 1.571572 2.259633 2.146056 2.486887 2.353936 3.612470 1.020567 1.557201 3.099740 3.209570 0.000000 3.155328 3.374716 4.046864 2.983440 2.227099 1.526307 3.836212 3.668033 3.349005 2.489342 3.436365 0.000000 2.560622 4.224496 3.171419 3.349988 1.027559 3.067645 3.764067 3.418223 4.594322 3.957179 3.155971 1.916634 0.000000 2.989589 5.026762 3.447341 3.642419 1.573938 3.340803 4.624446 4.344293 5.317476 4.634641 3.912703 2.362504 0.960781 0.000000 2.672466 3.154946 3.301488 0.999093 3.346666 1.924666 3.882977 4.448646 3.022075 2.874014 3.250333 3.143384 3.983041 4.232277 0.000000 2.978055 2.399967 3.685107 1.543900 3.695666 2.123747 3.458656 4.089932 2.174121 2.244743 3.058587 3.286899 4.313680 4.739092 0.969514 0.000000 3.643612 3.244148 4.563475 3.009652 3.030566 0.978387 4.161192 4.137653 2.940303 2.016019 3.840538 0.977223 2.869696 3.237185 2.852137 2.886746 0.000000 H11O6(1-) C1 1 C1 1 C1 1 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.0998,.9415,1.0277;-1.7779,.8284,-.6451;1.5946,1.4836,1.6468;-.0026,-.187,1.6271;1.8803,.1852,-.0633;-.2514,-1.8258,.1601;-.4841,2.1803,-.5982;.0182,2.1283,-1.4166;-2.3075,.0054,-.6246;-1.6789,-.6776,-.9185;.1418,1.7646,.0925;.6857,-1.4527,-.9855;2.266,-.3793,-.8304;2.9201,-.9442,-.4106;-.7026,-.884,1.7767;-1.4752,-.5274,1.3119;-.1284,-1.9607,-.8011; 1.7042137 1.5118837 1.2437420 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= 198 RedAO= T EigKep= 4.17D-04 NBF= 198 NBsUse= 198 1.00D-06 EigRej= -1.00D+00 NBFU= 198 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= 204 204 204 204 204 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.300288204873 -458.300288205 1 4.568493542230e+02 -1.677760603473e+03 4.712370071696e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415490150 LenY= 1415448093 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. PT420.400S Tue Jul 18 13:34:57 2023 -18.96434 -18.96115 -18.95713 -18.95344 -18.94809 -18.91324 -0.85738 -0.84913 -0.84528 -0.83496 -0.83227 -0.76575 -0.37656 -0.36954 -0.36625 -0.35507 -0.35391 -0.27470 -0.25205 -0.24395 -0.24072 -0.23119 -0.21109 -0.16347 -0.16092 -0.15864 -0.15078 -0.14479 -0.12043 -0.11921 0.14523 0.18030 0.19550 0.19971 0.23507 0.24439 0.25126 0.25395 0.26435 0.28191 0.29056 0.29890 0.30545 0.30787 0.31757 0.33742 0.34770 0.35455 0.35816 0.37184 0.37499 0.38599 0.39567 0.40081 0.40499 0.41449 0.42031 0.45868 0.46499 0.48340 0.50951 0.54811 0.57337 0.57931 0.59694 0.64196 0.65596 0.67355 0.67897 0.69517 0.72865 0.75453 0.76209 0.77177 0.78738 0.80281 1.07004 1.08633 1.10132 1.11997 1.14125 1.14881 1.15897 1.16559 1.17465 1.18068 1.19595 1.20855 1.21457 1.23518 1.25113 1.26787 1.28196 1.29869 1.39950 1.41180 1.41441 1.44030 1.45210 1.45384 1.46711 1.50582 1.51158 1.54426 1.56087 1.57182 1.61821 1.63468 1.64531 1.65548 1.67941 1.70879 1.73677 1.74710 1.77792 1.81423 1.84204 1.88534 1.90088 1.90137 1.92118 1.95216 2.14359 2.16756 2.21088 2.22014 2.27201 2.31672 2.36301 2.41728 2.47373 2.47812 2.58559 2.67979 2.71512 2.73892 2.76079 2.76213 2.82066 2.84636 2.88649 2.91238 2.95015 2.99189 3.16633 3.18151 3.24411 3.26160 3.26865 3.27810 3.27967 3.28910 3.30261 3.31462 3.33953 3.36861 3.40136 3.43591 3.46074 3.47838 3.51190 3.51975 3.54391 3.80359 3.85772 3.88138 3.93565 3.94425 4.05081 4.06453 4.07228 4.07946 4.09079 4.10631 5.15289 5.16491 5.17044 5.20673 5.22694 5.23766 5.25362 5.47236 5.52480 5.52642 5.55881 5.61209 5.73399 5.81550 5.82577 5.85421 5.85700 5.88927 50.03100 50.04795 50.06096 50.06670 50.08683 50.16044 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.104197 0.411811 0.241473 0.431458 0.445120 0.319485 -0.713159 0.223876 -0.750076 0.343056 0.434756 0.390125 -0.744348 0.222531 -0.732485 0.298493 -0.717919 -1.00000 3.2400 0.8203 -0.0109 3.3422 -56.1814 -57.8063 -52.3418 -0.7778 2.0169 -0.2482 -0.7382 -2.3631 3.1013 -0.7778 2.0169 -0.2482 33.6688 -0.8891 -15.8818 13.6593 -9.2191 20.4907 4.3652 18.5592 5.5077 -2.1156 -655.6273 -608.2428 -352.9937 -25.1234 1.3964 16.4933 -11.2007 22.9397 12.1890 -164.6725 -171.7688 -138.9077 8.7886 -0.4675 -0.2140 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 18-Jul-2023 0 Wavefunction acidity/ CONF10 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3002882 RMSD=5.278e-09 Dipole=-0.089711,-0.9534307,-0.9010877 Quadrupole=-1.3369617,-0.944942,2.2819037,-0.7966735,0.526232,-1.4539703 PG=C01 [X(H11O6)] 0 -1.0502353942 -0.3814809951 -1.3870398923 0 -0.8201127901 0.429977582 1.8348916735 0 -1.6886304185 -0.494141331 -2.095510712 0 -0.4006605704 1.150589776 -1.1062602488 0 0.1584355377 -1.3343287787 -1.3375466286 0 1.5875495195 0.9454918761 -0.1552632301 0 -1.8729772411 -0.8813838826 1.0129362809 0 -1.4545304344 -1.7318350256 1.1753635122 0 -0.1547391857 1.0924490737 2.1117843347 0 0.6800601235 0.7394299075 1.7561639874 0 -1.632952686 -0.679150203 0.0418306836 0 1.8002876013 -0.5619718689 -0.0461309557 0 1.0120805409 -1.8858911266 -1.1860657864 0 1.4899015928 -1.8264339342 -2.0174809198 0 0.0753155717 1.9633181464 -0.7729343518 0 -0.2138192491 2.0281124664 0.1501913799 0 2.0715714558 0.2785291217 0.3721119826 Gaussian 16 18-Jul-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 C1[X(H11O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj geom=check guess=read 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:-1.0502,-.3815,-1.387;-.8201,.43,1.8349;-1.6886,-.4941,-2.0955;-.4007,1.1506,-1.1063;.1584,-1.3343,-1.3375;1.5876,.9455,-.1553;-1.873,-.8814,1.0129;-1.4545,-1.7318,1.1754;-.1547,1.0924,2.1118;.6801,.7394,1.7562;-1.633,-.6792,.0418;1.8003,-.562,-.0461;1.0121,-1.8859,-1.1861;1.4899,-1.8264,-2.0175;.0753,1.9633,-.7729;-.2138,2.0281,.1502;2.0716,.2785,.3721; oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity #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 acidity/ CONF10 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 16 1 1 1 1 1 16 1 16 1 1 1 16 1 16 1 16 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 0 1 1 1 1 1 0 1 0 1 1 1 0 1 0 1 0 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 369 A 333 A 333 469 369 30 30 291.3890198029 17 17 17 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) -0.0150659276 0.000000 3.330505 0.000000 0.960298 4.129937 0.000000 1.687609 3.057057 2.311412 0.000000 1.539888 3.759614 2.166120 2.557519 0.000000 3.199381 3.165961 4.070683 2.213468 2.939004 0.000000 2.585864 1.871845 3.137895 3.284452 3.139517 4.083799 0.000000 2.924521 2.347530 3.505040 3.824241 3.012372 4.265313 0.961638 0.000000 3.900789 0.978908 4.750939 3.227951 4.229091 2.862983 2.838279 3.246987 0.000000 3.759002 1.533779 4.686981 3.087148 3.760799 2.125924 3.114069 3.316769 0.973642 0.000000 1.571572 2.259633 2.146056 2.486887 2.353936 3.612470 1.020567 1.557201 3.099740 3.209570 0.000000 3.155328 3.374716 4.046864 2.983440 2.227099 1.526307 3.836212 3.668033 3.349005 2.489342 3.436365 0.000000 2.560622 4.224496 3.171419 3.349988 1.027559 3.067645 3.764067 3.418223 4.594322 3.957179 3.155971 1.916634 0.000000 2.989589 5.026762 3.447341 3.642419 1.573938 3.340803 4.624446 4.344293 5.317476 4.634641 3.912703 2.362504 0.960781 0.000000 2.672466 3.154946 3.301488 0.999093 3.346666 1.924666 3.882977 4.448646 3.022075 2.874014 3.250333 3.143384 3.983041 4.232277 0.000000 2.978055 2.399967 3.685107 1.543900 3.695666 2.123747 3.458656 4.089932 2.174121 2.244743 3.058587 3.286899 4.313680 4.739092 0.969514 0.000000 3.643612 3.244148 4.563475 3.009652 3.030566 0.978387 4.161192 4.137653 2.940303 2.016019 3.840538 0.977223 2.869696 3.237185 2.852137 2.886746 0.000000 H11O6(1-) C1 1 C1 1 C1 1 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/rA:17nO0H0H0H0H0H0O0H0O0H0H0H0O0H0O0H0O0/rB:;;;;;;;;;;;;;;;;/rC:1.0998,.9415,1.0277;-1.7779,.8284,-.6451;1.5946,1.4836,1.6468;-.0026,-.187,1.6271;1.8803,.1852,-.0633;-.2514,-1.8258,.1601;-.4841,2.1803,-.5982;.0182,2.1283,-1.4166;-2.3075,.0054,-.6246;-1.6789,-.6776,-.9185;.1418,1.7646,.0925;.6857,-1.4527,-.9855;2.266,-.3793,-.8304;2.9201,-.9442,-.4106;-.7026,-.884,1.7767;-1.4752,-.5274,1.3119;-.1284,-1.9607,-.8011; 1.7042137 1.5118837 1.2437420 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= 333 RedAO= T EigKep= 2.61D-04 NBF= 333 NBsUse= 333 1.00D-06 EigRej= -1.00D+00 NBFU= 333 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= 369 369 369 369 369 MxSgAt= 17 MxSgA2= 17. 1 Closed 1 1 1 -458.304230177815 -458.319329507002 -0.015099329187 -458.319472868031 -0.000143361029 -458.319598012841 -0.000125144810 -458.319619634294 -0.000021621453 -458.319620144576 -0.000000510283 -458.319620362436 -0.000000217860 -458.319620369181 -0.000000006745 -458.319620369232 -0.000000000050 -458.319620369290 -0.000000000058 -458.319620369 10 4.567831065519e+02 -1.677878558459e+03 4.714018776620e+02 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1415298586 LenY= 1415161984 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. PT816.100S Tue Jul 18 13:36:40 2023 -18.96196 -18.95911 -18.95521 -18.95223 -18.94649 -18.91005 -0.85360 -0.84543 -0.84152 -0.83158 -0.82879 -0.76191 -0.37250 -0.36615 -0.36274 -0.35185 -0.35062 -0.27181 -0.25090 -0.24303 -0.23980 -0.23081 -0.20952 -0.16189 -0.15947 -0.15708 -0.14976 -0.14366 -0.11746 -0.11634 0.14546 0.18019 0.19477 0.19839 0.23356 0.24207 0.25107 0.25369 0.26268 0.28155 0.28976 0.29740 0.30353 0.30643 0.31565 0.33661 0.34459 0.35246 0.35627 0.37043 0.37429 0.38299 0.39286 0.39867 0.40237 0.41142 0.41731 0.45543 0.45934 0.47748 0.49746 0.52420 0.56100 0.56695 0.57757 0.62308 0.62579 0.63617 0.65530 0.67138 0.67962 0.69076 0.70006 0.70589 0.72390 0.74126 0.75824 0.77957 0.78454 0.80306 0.81914 0.84374 0.85900 0.87263 0.88749 0.90075 0.91674 0.92344 0.95981 0.98931 1.00191 1.01051 1.01527 1.02719 1.04613 1.05406 1.06734 1.07125 1.08742 1.09672 1.10322 1.11361 1.12589 1.13583 1.15108 1.15969 1.16927 1.17778 1.19267 1.19583 1.20870 1.21531 1.22506 1.22905 1.23808 1.25486 1.27115 1.29061 1.29499 1.31177 1.33129 1.34470 1.36534 1.37605 1.40076 1.42169 1.44010 1.44611 1.47642 1.48991 1.52200 1.53834 1.55126 1.58067 1.59385 1.59963 1.62583 1.63532 1.67531 1.71379 1.72731 1.73639 1.75132 1.75776 1.77885 1.79071 1.82115 1.83738 1.85209 1.86965 2.00763 2.04627 2.06509 2.09544 2.11694 2.17380 2.20515 2.31577 2.33066 2.34422 2.41580 2.45615 2.57806 2.82746 2.85597 2.87883 2.88737 2.90861 2.94091 2.96391 3.00253 3.05557 3.05787 3.09520 3.25259 3.26943 3.28695 3.29670 3.33723 3.33923 3.35548 3.39005 3.43331 3.43450 3.44185 3.48387 3.51639 3.54437 3.56051 3.56438 3.58427 3.59136 3.60226 3.60483 3.61920 3.63446 3.66699 3.69066 3.70316 3.74124 3.75418 3.76784 3.82397 3.85812 3.97736 4.03361 4.05764 4.06522 4.10427 4.17367 4.17891 4.20351 4.24949 4.26978 4.28507 4.32049 4.34162 4.35649 4.39958 4.41640 4.43986 4.44569 4.48177 4.50245 4.52508 4.53375 4.80455 4.81456 4.86293 4.90066 4.91698 4.93623 5.03710 5.04833 5.06640 5.08718 5.09453 5.16983 5.17268 5.17913 5.18757 5.20626 5.27501 5.28356 5.31014 5.33233 5.33811 5.37136 5.37817 5.38266 5.42107 5.42627 5.43487 5.44094 5.45475 5.46340 5.47982 5.49412 5.50588 5.52161 5.54034 5.54845 5.57459 5.59082 5.61551 5.64471 5.66183 5.67983 5.68881 5.72766 5.73734 5.74704 5.77239 5.77614 5.77783 5.79160 5.80938 5.81656 5.84062 5.84883 5.87510 5.93763 5.98763 6.03384 6.07415 6.09460 6.97308 7.01554 7.10614 7.13526 7.14480 7.16682 7.18366 7.20897 7.21923 7.22738 7.31892 14.50008 14.50654 14.52132 14.52297 14.52656 14.53545 14.54325 14.54680 14.55029 14.56896 14.58762 14.59507 14.60416 14.61130 14.62068 14.63429 14.64246 14.70337 14.72014 14.81056 14.82210 14.83716 14.85355 14.87604 15.09138 15.17950 15.19677 15.23588 15.25076 15.25994 50.17361 50.17912 50.18368 50.19699 50.21158 50.28664 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O -1.089035 0.423147 0.183760 0.476515 0.555722 0.343013 -0.776193 0.206114 -0.761568 0.338226 0.539559 0.389747 -0.799657 0.195333 -0.762814 0.276425 -0.738295 -1.00000 2.9222 0.7025 -0.0706 3.0063 -55.7028 -57.1175 -51.7701 -0.8002 1.7788 -0.2852 -0.8394 -2.2540 3.0934 -0.8002 1.7788 -0.2852 29.9820 -1.2959 -15.5212 12.2194 -8.9208 19.3437 4.6482 17.1375 5.3200 -2.1645 -649.7948 -600.7238 -349.6398 -24.8485 1.1737 14.9593 -10.2394 21.0434 10.7821 -164.4389 -170.3390 -137.1771 8.2843 -0.2143 0.3733 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS8 LAMSABHI 18-Jul-2023 0 Single Point acidity/ CONF10 gas -1 1 Version=EM64L-G16RevC.01 State=1-A HF=-458.3196204 RMSD=3.403e-09 Dipole=-0.0588875,-0.8703343,-0.7987286 Quadrupole=-1.2635348,-0.8101093,2.0736441,-0.8154092,0.4699238,-1.4930908 PG=C01 [X(H11O6)] 0 -1.0502353942 -0.3814809951 -1.3870398923 0 -0.8201127901 0.429977582 1.8348916735 0 -1.6886304185 -0.494141331 -2.095510712 0 -0.4006605704 1.150589776 -1.1062602488 0 0.1584355377 -1.3343287787 -1.3375466286 0 1.5875495195 0.9454918761 -0.1552632301 0 -1.8729772411 -0.8813838826 1.0129362809 0 -1.4545304344 -1.7318350256 1.1753635122 0 -0.1547391857 1.0924490737 2.1117843347 0 0.6800601235 0.7394299075 1.7561639874 0 -1.632952686 -0.679150203 0.0418306836 0 1.8002876013 -0.5619718689 -0.0461309557 0 1.0120805409 -1.8858911266 -1.1860657864 0 1.4899015928 -1.8264339342 -2.0174809198 0 0.0753155717 1.9633181464 -0.7729343518 0 -0.2138192491 2.0281124664 0.1501913799 0 2.0715714558 0.2785291217 0.3721119826